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 1li5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKIFNTLTR QKEEFKPIHA GEVGMYVCGI TVYDLCHIGH GRTFVAFDVV DATA SEQUENCE ARYLRFLGYK LKYVRNITDI DDKIIKRANE NGESFVAMVD RMIAEMHKDF DATA SEQUENCE DALNILRPDM EPRATHHIAE IIELTEQLIA KGHAYVADNG DVMFDVPTDP DATA SEQUENCE TYGVLSRQXX XXXXXXXXXX XXXXKRNPMD FVLWKMSKEG EPSWPSPWGA DATA SEQUENCE GRPGWHIECS AMNCKQLGNH FDIHGGGSDL MFPHHENEIA QSTCAHDGQY DATA SEQUENCE VNYWMHSGMV MVDREKMSKS LGNFFTVRDV LKYYDAETVR YFLMSGHYRS DATA SEQUENCE QLNYSEENLK QARAALERLY TALRGTDKTV APAGGEAFEA RFIEAMDDDF DATA SEQUENCE NTPEAYSVLF DMAREVNRLK AEDMAAANAM ASHLRKLSAV LGLLEQEPEA DATA SEQUENCE FL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 L N 2.344 123.619 121.223 0.087 0.000 2.462 2 L HA 0.443 4.783 4.340 -0.000 0.000 0.272 2 L C -0.763 176.144 176.870 0.061 0.000 1.166 2 L CA 1.149 56.021 54.840 0.053 0.000 0.880 2 L CB 0.152 42.267 42.059 0.092 0.000 1.142 2 L HN 0.686 nan 8.230 nan 0.000 0.473 3 K N 6.366 126.768 120.400 0.004 0.000 2.316 3 K HA 0.630 4.950 4.320 -0.000 0.000 0.251 3 K C -1.234 175.401 176.600 0.059 0.000 0.934 3 K CA -0.654 55.675 56.287 0.070 0.000 0.802 3 K CB 2.155 34.699 32.500 0.073 0.000 1.171 3 K HN 0.554 nan 8.250 nan 0.000 0.426 4 I N 2.404 123.078 120.570 0.174 0.000 2.498 4 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 4 I C -0.589 175.760 176.117 0.387 0.000 1.032 4 I CA -0.984 60.485 61.300 0.282 0.000 1.073 4 I CB 1.332 39.482 38.000 0.251 0.000 1.251 4 I HN 0.515 nan 8.210 nan 0.000 0.426 5 F N 6.272 126.410 119.950 0.314 0.000 2.541 5 F HA 0.124 4.651 4.527 -0.000 0.000 0.378 5 F C 0.525 176.529 175.800 0.339 0.000 1.068 5 F CA 0.246 58.411 58.000 0.276 0.000 1.199 5 F CB 0.215 39.360 39.000 0.241 0.000 1.091 5 F HN 0.474 nan 8.300 nan 0.000 0.555 6 N N 4.489 123.100 118.700 -0.148 0.000 2.485 6 N HA 0.095 4.835 4.740 -0.000 0.000 0.243 6 N C 0.694 176.142 175.510 -0.103 0.000 0.987 6 N CA -0.282 52.803 53.050 0.057 0.000 0.940 6 N CB 1.002 39.519 38.487 0.050 0.000 1.122 6 N HN 0.739 nan 8.380 nan 0.000 0.509 7 T N 2.916 117.632 114.554 0.270 0.000 2.760 7 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 7 T C 1.730 176.475 174.700 0.074 0.000 1.047 7 T CA 0.917 63.186 62.100 0.281 0.000 1.139 7 T CB -0.093 69.056 68.868 0.470 0.000 0.855 7 T HN 0.439 nan 8.240 nan 0.000 0.471 8 L N 1.566 122.850 121.223 0.101 0.000 2.083 8 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 8 L C 2.402 179.242 176.870 -0.050 0.000 1.083 8 L CA 2.004 56.850 54.840 0.010 0.000 0.752 8 L CB -0.686 41.445 42.059 0.119 0.000 0.899 8 L HN 0.443 nan 8.230 nan 0.000 0.433 9 T N -4.740 109.759 114.554 -0.093 0.000 3.044 9 T HA 0.293 4.643 4.350 -0.000 0.000 0.260 9 T C 1.051 175.639 174.700 -0.186 0.000 1.019 9 T CA 0.336 62.363 62.100 -0.123 0.000 0.921 9 T CB -0.133 68.664 68.868 -0.119 0.000 1.053 9 T HN 0.383 nan 8.240 nan 0.000 0.533 10 R N 0.874 121.206 120.500 -0.280 0.000 3.416 10 R HA -0.160 4.180 4.340 -0.000 0.000 0.263 10 R C 0.072 176.081 176.300 -0.486 0.000 1.053 10 R CA 1.775 57.676 56.100 -0.332 0.000 0.705 10 R CB -3.255 27.040 30.300 -0.008 0.000 1.124 10 R HN 1.099 nan 8.270 nan 0.000 0.444 11 Q N -1.669 117.634 119.800 -0.828 0.000 2.578 11 Q HA 0.523 4.863 4.340 -0.000 0.000 0.284 11 Q C -1.315 174.490 176.000 -0.326 0.000 0.960 11 Q CA -1.151 54.406 55.803 -0.410 0.000 0.809 11 Q CB 1.164 29.824 28.738 -0.130 0.000 1.462 11 Q HN 0.339 nan 8.270 nan 0.000 0.392 12 K N 1.240 121.648 120.400 0.015 0.000 2.368 12 K HA 0.237 4.557 4.320 -0.000 0.000 0.282 12 K C -0.720 175.934 176.600 0.091 0.000 1.035 12 K CA 0.261 56.623 56.287 0.125 0.000 0.973 12 K CB 0.652 33.254 32.500 0.170 0.000 0.957 12 K HN 0.438 nan 8.250 nan 0.000 0.474 13 E N 1.712 122.008 120.200 0.161 0.000 2.317 13 E HA 0.070 4.420 4.350 -0.000 0.000 0.270 13 E C -1.167 175.584 176.600 0.252 0.000 0.885 13 E CA -0.792 55.720 56.400 0.187 0.000 0.760 13 E CB 2.182 32.004 29.700 0.203 0.000 1.227 13 E HN 0.489 nan 8.360 nan 0.000 0.434 14 E N 2.554 122.866 120.200 0.186 0.000 2.480 14 E HA -0.048 4.302 4.350 -0.000 0.000 0.258 14 E C -1.054 175.684 176.600 0.230 0.000 0.984 14 E CA -0.095 56.404 56.400 0.165 0.000 0.930 14 E CB 0.408 30.169 29.700 0.102 0.000 0.936 14 E HN 0.294 nan 8.360 nan 0.000 0.466 15 F N 4.184 124.138 119.950 0.007 0.000 2.438 15 F HA 0.414 4.941 4.527 -0.000 0.000 0.356 15 F C -0.168 175.617 175.800 -0.024 0.000 1.099 15 F CA 0.045 57.928 58.000 -0.196 0.000 1.185 15 F CB 0.437 39.223 39.000 -0.357 0.000 1.115 15 F HN 0.373 nan 8.300 nan 0.000 0.526 16 K N 7.748 127.621 120.400 -0.878 0.000 2.541 16 K HA 0.543 4.863 4.320 -0.000 0.000 0.250 16 K C -3.196 172.889 176.600 -0.859 0.000 0.950 16 K CA -1.699 54.215 56.287 -0.623 0.000 0.805 16 K CB 0.790 33.173 32.500 -0.195 0.000 1.166 16 K HN 0.564 nan 8.250 nan 0.000 0.430 17 P HA 0.299 nan 4.420 nan 0.000 0.271 17 P C 0.445 177.613 177.300 -0.220 0.000 1.218 17 P CA -0.420 62.430 63.100 -0.417 0.000 0.780 17 P CB 0.883 32.511 31.700 -0.120 0.000 0.901 18 I N 1.282 121.726 120.570 -0.210 0.000 2.286 18 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 18 I C 0.630 176.503 176.117 -0.405 0.000 1.115 18 I CA 1.354 62.455 61.300 -0.333 0.000 1.392 18 I CB -0.475 37.230 38.000 -0.493 0.000 1.065 18 I HN 0.450 nan 8.210 nan 0.000 0.418 19 H N -0.220 118.841 119.070 -0.015 0.000 2.589 19 H HA 0.545 5.101 4.556 -0.000 0.000 0.335 19 H C 0.048 175.403 175.328 0.045 0.000 1.019 19 H CA -0.828 55.230 56.048 0.017 0.000 1.213 19 H CB 1.200 30.978 29.762 0.026 0.000 1.472 19 H HN 0.123 nan 8.280 nan 0.000 0.508 20 A N 2.476 125.387 122.820 0.152 0.000 2.580 20 A HA 0.334 4.653 4.320 -0.000 0.000 0.244 20 A C 1.610 179.294 177.584 0.167 0.000 1.045 20 A CA 0.895 53.011 52.037 0.131 0.000 0.761 20 A CB -0.918 18.131 19.000 0.082 0.000 0.962 20 A HN 1.275 nan 8.150 nan 0.000 0.512 21 G N 1.838 110.782 108.800 0.239 0.000 2.168 21 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.263 21 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.263 21 G C -0.058 175.043 174.900 0.335 0.000 0.977 21 G CA 0.839 46.090 45.100 0.252 0.000 0.659 21 G HN 0.960 nan 8.290 nan 0.000 0.533 22 E N -1.101 119.286 120.200 0.312 0.000 2.288 22 E HA 0.657 5.007 4.350 -0.000 0.000 0.268 22 E C -0.859 175.839 176.600 0.164 0.000 0.885 22 E CA -0.970 55.561 56.400 0.219 0.000 0.767 22 E CB 3.013 32.809 29.700 0.159 0.000 1.220 22 E HN 0.167 nan 8.360 nan 0.000 0.427 23 V N 1.011 120.987 119.914 0.103 0.000 2.623 23 V HA 0.572 4.692 4.120 -0.000 0.000 0.304 23 V C -0.113 176.016 176.094 0.058 0.000 1.054 23 V CA -0.874 61.456 62.300 0.050 0.000 0.882 23 V CB 2.057 33.815 31.823 -0.109 0.000 1.002 23 V HN 0.793 nan 8.190 nan 0.000 0.424 24 G N 4.046 112.900 108.800 0.090 0.000 2.437 24 G HA2 0.681 4.641 3.960 -0.000 0.000 0.315 24 G HA3 0.681 4.641 3.960 -0.000 0.000 0.315 24 G C -0.869 174.080 174.900 0.081 0.000 1.210 24 G CA -0.467 44.669 45.100 0.060 0.000 0.943 24 G HN 0.649 nan 8.290 nan 0.000 0.471 25 M N 3.295 122.911 119.600 0.026 0.000 2.395 25 M HA 0.657 5.137 4.480 -0.000 0.000 0.307 25 M C -2.167 174.163 176.300 0.050 0.000 1.091 25 M CA -1.094 54.233 55.300 0.045 0.000 0.919 25 M CB 2.529 35.098 32.600 -0.052 0.000 1.662 25 M HN 0.507 nan 8.290 nan 0.000 0.440 26 Y N 4.210 124.411 120.300 -0.164 0.000 2.376 26 Y HA 0.731 5.281 4.550 -0.000 0.000 0.340 26 Y C -1.824 173.860 175.900 -0.361 0.000 0.965 26 Y CA -0.554 57.369 58.100 -0.296 0.000 1.078 26 Y CB 1.624 39.774 38.460 -0.515 0.000 1.193 26 Y HN 0.482 nan 8.280 nan 0.000 0.452 27 V N 4.831 124.350 119.914 -0.659 0.000 2.789 27 V HA 0.311 4.431 4.120 -0.000 0.000 0.311 27 V C -0.716 175.101 176.094 -0.463 0.000 1.073 27 V CA -1.173 60.838 62.300 -0.482 0.000 0.921 27 V CB 1.704 33.328 31.823 -0.332 0.000 1.009 27 V HN 0.947 nan 8.190 nan 0.000 0.426 28 C N 3.796 123.074 119.300 -0.037 0.000 2.585 28 C HA 0.608 5.068 4.460 -0.000 0.000 0.406 28 C C 1.318 176.468 174.990 0.267 0.000 1.312 28 C CA -0.144 58.977 59.018 0.172 0.000 1.924 28 C CB -0.357 27.665 27.740 0.470 0.000 2.578 28 C HN 1.084 nan 8.230 nan 0.000 0.580 29 G N 2.837 111.714 108.800 0.128 0.000 2.525 29 G HA2 0.580 4.540 3.960 -0.000 0.000 0.287 29 G HA3 0.580 4.540 3.960 -0.000 0.000 0.287 29 G C 0.003 174.983 174.900 0.132 0.000 1.350 29 G CA -0.411 44.734 45.100 0.075 0.000 1.039 29 G HN 0.756 nan 8.290 nan 0.000 0.513 30 I N -2.704 117.851 120.570 -0.025 0.000 3.210 30 I HA 0.575 4.745 4.170 -0.000 0.000 0.316 30 I C -0.007 176.095 176.117 -0.025 0.000 1.067 30 I CA -0.769 60.487 61.300 -0.073 0.000 1.047 30 I CB 0.530 38.353 38.000 -0.295 0.000 1.352 30 I HN 0.265 nan 8.210 nan 0.000 0.565 31 T N 2.106 116.696 114.554 0.059 0.000 2.882 31 T HA 0.469 4.819 4.350 -0.000 0.000 0.287 31 T C 0.191 174.939 174.700 0.080 0.000 0.992 31 T CA -0.307 61.889 62.100 0.160 0.000 1.076 31 T CB 1.423 70.517 68.868 0.376 0.000 0.961 31 T HN 0.436 nan 8.240 nan 0.000 0.490 32 V N 4.817 124.764 119.914 0.054 0.000 2.180 32 V HA 0.174 4.294 4.120 -0.000 0.000 0.265 32 V C -0.028 176.096 176.094 0.051 0.000 1.214 32 V CA -0.302 61.969 62.300 -0.049 0.000 1.130 32 V CB -1.191 30.575 31.823 -0.095 0.000 1.266 32 V HN 1.001 nan 8.190 nan 0.000 0.473 33 Y N -1.072 119.249 120.300 0.034 0.000 2.430 33 Y HA 0.636 5.186 4.550 -0.000 0.000 0.254 33 Y C 0.303 176.238 175.900 0.059 0.000 1.088 33 Y CA -0.476 57.658 58.100 0.057 0.000 1.267 33 Y CB 0.631 39.141 38.460 0.082 0.000 1.204 33 Y HN 0.392 nan 8.280 nan 0.000 0.515 34 D N -0.089 119.983 120.400 -0.547 0.000 2.596 34 D HA 0.288 4.928 4.640 -0.000 0.000 0.262 34 D C -1.096 175.080 176.300 -0.207 0.000 1.210 34 D CA -0.555 53.240 54.000 -0.342 0.000 0.873 34 D CB 2.227 42.765 40.800 -0.437 0.000 1.408 34 D HN -0.069 nan 8.370 nan 0.000 0.441 35 L N 1.250 122.437 121.223 -0.061 0.000 2.485 35 L HA 0.143 4.483 4.340 -0.000 0.000 0.275 35 L C 0.881 177.796 176.870 0.075 0.000 1.207 35 L CA -0.283 54.562 54.840 0.007 0.000 0.855 35 L CB -0.727 41.372 42.059 0.067 0.000 1.114 35 L HN 0.593 nan 8.230 nan 0.000 0.485 36 C N 2.970 122.331 119.300 0.102 0.000 2.662 36 C HA 0.322 4.782 4.460 -0.000 0.000 0.420 36 C C 0.745 175.866 174.990 0.219 0.000 1.314 36 C CA -0.974 58.191 59.018 0.246 0.000 1.963 36 C CB -0.593 27.343 27.740 0.327 0.000 2.686 36 C HN 0.912 nan 8.230 nan 0.000 0.609 37 H N 2.690 121.891 119.070 0.217 0.000 2.523 37 H HA 0.429 4.985 4.556 -0.000 0.000 0.345 37 H C 1.110 176.404 175.328 -0.056 0.000 1.261 37 H CA -0.527 55.476 56.048 -0.075 0.000 1.343 37 H CB 0.776 30.285 29.762 -0.422 0.000 1.650 37 H HN 0.708 nan 8.280 nan 0.000 0.591 38 I N -1.018 119.612 120.570 0.100 0.000 2.399 38 I HA -0.139 4.031 4.170 -0.000 0.000 0.254 38 I C 2.202 178.404 176.117 0.142 0.000 1.146 38 I CA 1.551 62.913 61.300 0.103 0.000 1.412 38 I CB -0.841 37.167 38.000 0.013 0.000 1.076 38 I HN 0.681 nan 8.210 nan 0.000 0.432 39 G N 0.563 109.514 108.800 0.252 0.000 2.404 39 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 39 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 39 G C 1.380 176.330 174.900 0.082 0.000 1.174 39 G CA 0.981 46.177 45.100 0.161 0.000 0.780 39 G HN 0.531 nan 8.290 nan 0.000 0.537 40 H N 0.001 119.077 119.070 0.010 0.000 2.387 40 H HA -0.018 4.538 4.556 -0.000 0.000 0.299 40 H C 2.889 178.262 175.328 0.074 0.000 1.090 40 H CA 0.414 56.463 56.048 0.002 0.000 1.332 40 H CB 0.058 29.852 29.762 0.053 0.000 1.386 40 H HN 0.409 nan 8.280 nan 0.000 0.516 41 G N 0.862 109.784 108.800 0.205 0.000 2.421 41 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 41 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 41 G C 1.762 176.678 174.900 0.027 0.000 1.171 41 G CA 0.349 45.518 45.100 0.114 0.000 0.775 41 G HN 0.196 nan 8.290 nan 0.000 0.543 42 R N 0.305 120.817 120.500 0.019 0.000 2.080 42 R HA -0.089 4.251 4.340 -0.000 0.000 0.236 42 R C 2.677 178.911 176.300 -0.110 0.000 1.137 42 R CA 2.096 58.166 56.100 -0.052 0.000 0.943 42 R CB -1.191 29.081 30.300 -0.047 0.000 0.846 42 R HN 0.338 nan 8.270 nan 0.000 0.431 43 T N 0.925 115.398 114.554 -0.135 0.000 2.684 43 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 43 T C 1.605 176.152 174.700 -0.256 0.000 1.036 43 T CA 1.836 63.798 62.100 -0.230 0.000 1.148 43 T CB -0.336 68.292 68.868 -0.400 0.000 0.863 43 T HN 0.181 nan 8.240 nan 0.000 0.436 44 F N 0.475 120.424 119.950 -0.002 0.000 2.456 44 F HA 0.117 4.644 4.527 -0.000 0.000 0.298 44 F C 2.287 178.005 175.800 -0.136 0.000 1.104 44 F CA -0.315 57.629 58.000 -0.093 0.000 1.435 44 F CB -0.839 37.907 39.000 -0.422 0.000 1.078 44 F HN -0.021 nan 8.300 nan 0.000 0.546 45 V N -0.192 119.700 119.914 -0.037 0.000 2.323 45 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 45 V C 2.602 178.608 176.094 -0.147 0.000 1.041 45 V CA 1.590 63.848 62.300 -0.069 0.000 1.025 45 V CB -1.135 30.649 31.823 -0.064 0.000 0.656 45 V HN 0.313 nan 8.190 nan 0.000 0.451 46 A N -0.205 122.467 122.820 -0.247 0.000 1.873 46 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 46 A C 2.030 179.215 177.584 -0.665 0.000 1.193 46 A CA 2.197 53.940 52.037 -0.491 0.000 0.629 46 A CB -0.864 17.772 19.000 -0.606 0.000 0.826 46 A HN 0.508 nan 8.150 nan 0.000 0.447 47 F N -0.355 119.395 119.950 -0.333 0.000 2.407 47 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 47 F C 2.044 177.626 175.800 -0.364 0.000 1.097 47 F CA 1.232 58.991 58.000 -0.401 0.000 1.422 47 F CB -0.219 38.615 39.000 -0.277 0.000 1.067 47 F HN 0.341 nan 8.300 nan 0.000 0.539 48 D N 0.100 120.464 120.400 -0.059 0.000 2.144 48 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 48 D C 2.141 178.376 176.300 -0.108 0.000 0.978 48 D CA 1.042 55.024 54.000 -0.031 0.000 0.833 48 D CB 0.008 40.822 40.800 0.024 0.000 0.961 48 D HN 0.054 nan 8.370 nan 0.000 0.470 49 V N -0.254 119.550 119.914 -0.183 0.000 2.358 49 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 49 V C 2.608 178.582 176.094 -0.200 0.000 1.047 49 V CA 1.152 63.354 62.300 -0.164 0.000 1.035 49 V CB -0.350 31.345 31.823 -0.213 0.000 0.658 49 V HN 0.146 nan 8.190 nan 0.000 0.452 50 V N 0.517 120.140 119.914 -0.485 0.000 2.252 50 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 50 V C 2.744 178.693 176.094 -0.241 0.000 1.056 50 V CA 2.347 64.262 62.300 -0.641 0.000 1.022 50 V CB -1.257 29.987 31.823 -0.966 0.000 0.641 50 V HN 0.572 nan 8.190 nan 0.000 0.445 51 A N -0.190 122.464 122.820 -0.277 0.000 1.865 51 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 51 A C 2.351 179.927 177.584 -0.013 0.000 1.191 51 A CA 2.200 54.122 52.037 -0.193 0.000 0.623 51 A CB -0.593 18.244 19.000 -0.272 0.000 0.826 51 A HN 0.520 nan 8.150 nan 0.000 0.444 52 R N -2.349 118.167 120.500 0.026 0.000 2.091 52 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 52 R C 2.186 178.622 176.300 0.226 0.000 1.136 52 R CA 1.793 57.957 56.100 0.107 0.000 0.959 52 R CB -0.527 29.822 30.300 0.082 0.000 0.856 52 R HN 0.678 nan 8.270 nan 0.000 0.437 53 Y N 1.401 121.773 120.300 0.120 0.000 2.163 53 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 53 Y C 1.910 177.987 175.900 0.294 0.000 1.136 53 Y CA 1.285 59.541 58.100 0.261 0.000 1.147 53 Y CB -0.362 38.266 38.460 0.279 0.000 0.987 53 Y HN -0.051 nan 8.280 nan 0.000 0.509 54 L N -0.376 120.921 121.223 0.124 0.000 2.042 54 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 54 L C 2.585 179.539 176.870 0.141 0.000 1.076 54 L CA 1.699 56.586 54.840 0.078 0.000 0.749 54 L CB -0.501 41.547 42.059 -0.018 0.000 0.893 54 L HN 0.134 nan 8.230 nan 0.000 0.432 55 R N -1.099 119.478 120.500 0.127 0.000 2.090 55 R HA -0.152 4.188 4.340 -0.000 0.000 0.228 55 R C 2.272 178.651 176.300 0.131 0.000 1.110 55 R CA 1.248 57.423 56.100 0.126 0.000 0.973 55 R CB -0.385 29.988 30.300 0.121 0.000 0.869 55 R HN 0.188 nan 8.270 nan 0.000 0.440 56 F N 1.595 121.538 119.950 -0.011 0.000 2.171 56 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 56 F C 1.697 177.437 175.800 -0.100 0.000 1.090 56 F CA 1.314 59.306 58.000 -0.013 0.000 1.293 56 F CB -0.193 38.857 39.000 0.084 0.000 1.013 56 F HN -0.089 nan 8.300 nan 0.000 0.486 57 L N -0.492 120.564 121.223 -0.277 0.000 2.376 57 L HA 0.063 4.403 4.340 -0.000 0.000 0.219 57 L C 1.882 178.523 176.870 -0.381 0.000 1.133 57 L CA 1.037 55.623 54.840 -0.423 0.000 0.816 57 L CB -0.888 40.951 42.059 -0.367 0.000 0.933 57 L HN 0.493 nan 8.230 nan 0.000 0.449 58 G N -1.962 106.694 108.800 -0.240 0.000 2.192 58 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.193 58 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.193 58 G C -0.030 174.775 174.900 -0.159 0.000 0.999 58 G CA -0.655 44.319 45.100 -0.210 0.000 0.659 58 G HN 0.208 nan 8.290 nan 0.000 0.503 59 Y N 1.192 121.474 120.300 -0.031 0.000 2.346 59 Y HA 0.486 5.036 4.550 -0.000 0.000 0.330 59 Y C 1.028 176.937 175.900 0.015 0.000 1.178 59 Y CA 0.478 58.583 58.100 0.009 0.000 1.331 59 Y CB 0.795 39.273 38.460 0.029 0.000 1.253 59 Y HN 0.311 nan 8.280 nan 0.000 0.529 60 K N 4.573 125.093 120.400 0.200 0.000 2.273 60 K HA 0.462 4.782 4.320 -0.000 0.000 0.287 60 K C -1.160 175.514 176.600 0.124 0.000 1.089 60 K CA -0.546 55.813 56.287 0.120 0.000 0.909 60 K CB 0.183 32.734 32.500 0.085 0.000 1.123 60 K HN 0.620 nan 8.250 nan 0.000 0.473 61 L N 1.130 122.414 121.223 0.102 0.000 2.309 61 L HA 0.555 4.895 4.340 -0.000 0.000 0.282 61 L C -0.023 176.891 176.870 0.073 0.000 1.036 61 L CA -0.491 54.396 54.840 0.078 0.000 0.806 61 L CB 1.886 43.981 42.059 0.060 0.000 1.220 61 L HN 0.641 nan 8.230 nan 0.000 0.429 62 K N 4.268 124.706 120.400 0.063 0.000 2.389 62 K HA 0.265 4.585 4.320 -0.000 0.000 0.261 62 K C -1.886 174.771 176.600 0.096 0.000 1.014 62 K CA -0.653 55.667 56.287 0.055 0.000 0.920 62 K CB 0.604 33.115 32.500 0.017 0.000 1.149 62 K HN 0.617 nan 8.250 nan 0.000 0.444 63 Y N 4.690 124.958 120.300 -0.054 0.000 2.342 63 Y HA 0.382 4.931 4.550 -0.000 0.000 0.338 63 Y C -1.370 174.471 175.900 -0.098 0.000 0.965 63 Y CA -1.060 56.992 58.100 -0.079 0.000 1.159 63 Y CB 0.925 39.350 38.460 -0.058 0.000 1.157 63 Y HN 0.213 nan 8.280 nan 0.000 0.486 64 V N 8.120 127.963 119.914 -0.118 0.000 2.417 64 V HA 0.562 4.682 4.120 -0.000 0.000 0.291 64 V C -0.555 175.224 176.094 -0.526 0.000 1.024 64 V CA -0.896 61.227 62.300 -0.294 0.000 0.861 64 V CB 1.625 33.404 31.823 -0.073 0.000 0.985 64 V HN 0.703 nan 8.190 nan 0.000 0.436 65 R N 4.636 124.776 120.500 -0.601 0.000 2.502 65 R HA 0.397 4.737 4.340 -0.000 0.000 0.298 65 R C -0.198 175.875 176.300 -0.379 0.000 1.018 65 R CA -0.497 55.262 56.100 -0.568 0.000 0.899 65 R CB 1.087 31.073 30.300 -0.524 0.000 1.181 65 R HN 0.907 nan 8.270 nan 0.000 0.444 66 N N 4.750 123.247 118.700 -0.339 0.000 2.364 66 N HA 0.208 4.948 4.740 -0.000 0.000 0.264 66 N C -0.530 174.906 175.510 -0.124 0.000 1.263 66 N CA -0.145 52.825 53.050 -0.133 0.000 0.959 66 N CB 0.936 39.449 38.487 0.043 0.000 1.204 66 N HN 0.512 nan 8.380 nan 0.000 0.550 67 I N -0.055 120.466 120.570 -0.081 0.000 2.478 67 I HA 0.098 4.267 4.170 -0.000 0.000 0.287 67 I C -0.500 175.599 176.117 -0.030 0.000 1.042 67 I CA -0.647 60.592 61.300 -0.103 0.000 1.067 67 I CB 2.093 39.998 38.000 -0.157 0.000 1.233 67 I HN 0.395 nan 8.210 nan 0.000 0.431 68 T N 4.487 119.042 114.554 0.001 0.000 2.727 68 T HA 0.086 4.436 4.350 -0.000 0.000 0.295 68 T C 0.549 175.284 174.700 0.058 0.000 0.915 68 T CA -0.167 61.964 62.100 0.053 0.000 1.066 68 T CB 0.816 69.736 68.868 0.086 0.000 0.891 68 T HN 0.456 nan 8.240 nan 0.000 0.516 69 D N 1.880 122.325 120.400 0.075 0.000 2.271 69 D HA 0.131 4.771 4.640 -0.000 0.000 0.206 69 D C 0.302 176.773 176.300 0.284 0.000 0.967 69 D CA 0.631 54.715 54.000 0.139 0.000 0.867 69 D CB 0.304 41.182 40.800 0.130 0.000 0.960 69 D HN 0.509 nan 8.370 nan 0.000 0.509 70 I N -0.029 120.642 120.570 0.168 0.000 2.913 70 I HA 0.439 4.609 4.170 -0.000 0.000 0.302 70 I C -1.116 174.942 176.117 -0.099 0.000 1.246 70 I CA -1.099 60.249 61.300 0.080 0.000 1.010 70 I CB 2.539 40.564 38.000 0.042 0.000 1.259 70 I HN -0.229 nan 8.210 nan 0.000 0.434 71 D N 1.196 121.458 120.400 -0.231 0.000 2.993 71 D HA 0.051 4.691 4.640 -0.000 0.000 0.284 71 D C -0.408 175.649 176.300 -0.404 0.000 1.172 71 D CA -0.495 53.191 54.000 -0.523 0.000 0.729 71 D CB 0.245 40.862 40.800 -0.305 0.000 1.270 71 D HN 0.393 nan 8.370 nan 0.000 0.436 72 D N -0.007 120.074 120.400 -0.533 0.000 2.133 72 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 72 D C 2.110 178.355 176.300 -0.091 0.000 0.997 72 D CA 3.385 57.257 54.000 -0.213 0.000 0.840 72 D CB -0.336 40.451 40.800 -0.021 0.000 0.947 72 D HN 0.657 nan 8.370 nan 0.000 0.452 73 K N 0.721 121.072 120.400 -0.081 0.000 2.097 73 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 73 K C 2.255 178.785 176.600 -0.118 0.000 1.050 73 K CA 1.044 57.205 56.287 -0.210 0.000 0.938 73 K CB -0.972 31.156 32.500 -0.621 0.000 0.718 73 K HN 0.214 nan 8.250 nan 0.000 0.442 74 I N 0.668 121.224 120.570 -0.022 0.000 2.113 74 I HA -0.210 3.960 4.170 -0.000 0.000 0.238 74 I C 2.668 178.836 176.117 0.086 0.000 1.070 74 I CA 1.772 63.142 61.300 0.116 0.000 1.332 74 I CB -0.321 37.791 38.000 0.187 0.000 1.044 74 I HN 0.494 nan 8.210 nan 0.000 0.402 75 I N 0.693 121.259 120.570 -0.008 0.000 2.286 75 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 75 I C 2.619 178.721 176.117 -0.025 0.000 1.115 75 I CA 2.195 63.463 61.300 -0.054 0.000 1.392 75 I CB -1.221 36.668 38.000 -0.184 0.000 1.065 75 I HN 0.041 nan 8.210 nan 0.000 0.418 76 K N 1.477 121.858 120.400 -0.032 0.000 2.026 76 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 76 K C 2.449 179.056 176.600 0.011 0.000 1.048 76 K CA 1.878 58.154 56.287 -0.019 0.000 0.929 76 K CB -1.227 31.256 32.500 -0.029 0.000 0.713 76 K HN 0.626 nan 8.250 nan 0.000 0.439 77 R N -0.065 120.456 120.500 0.034 0.000 2.081 77 R HA 0.006 4.346 4.340 -0.000 0.000 0.235 77 R C 2.572 178.914 176.300 0.071 0.000 1.131 77 R CA 1.669 57.810 56.100 0.069 0.000 0.960 77 R CB -0.553 29.824 30.300 0.130 0.000 0.856 77 R HN 0.418 nan 8.270 nan 0.000 0.436 78 A N 0.993 123.864 122.820 0.084 0.000 1.908 78 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 78 A C 1.754 179.372 177.584 0.057 0.000 1.181 78 A CA 1.799 53.889 52.037 0.089 0.000 0.627 78 A CB -0.611 18.475 19.000 0.142 0.000 0.818 78 A HN 0.453 nan 8.150 nan 0.000 0.445 79 N N -0.122 118.600 118.700 0.036 0.000 2.270 79 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 79 N C 1.574 177.094 175.510 0.017 0.000 1.016 79 N CA 1.283 54.344 53.050 0.019 0.000 0.870 79 N CB -0.340 38.147 38.487 -0.001 0.000 0.979 79 N HN 0.664 nan 8.380 nan 0.000 0.431 80 E N 0.359 120.571 120.200 0.020 0.000 2.107 80 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 80 E C 0.345 176.958 176.600 0.022 0.000 0.982 80 E CA 0.725 57.136 56.400 0.018 0.000 0.809 80 E CB -0.096 29.616 29.700 0.019 0.000 0.756 80 E HN 0.354 nan 8.360 nan 0.000 0.459 81 N N -0.258 118.460 118.700 0.029 0.000 2.295 81 N HA 0.106 4.846 4.740 -0.000 0.000 0.221 81 N C 0.051 175.577 175.510 0.027 0.000 1.129 81 N CA 0.418 53.486 53.050 0.029 0.000 0.836 81 N CB 1.155 39.664 38.487 0.036 0.000 1.040 81 N HN 0.130 nan 8.380 nan 0.000 0.494 82 G N 0.823 109.638 108.800 0.025 0.000 2.421 82 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.300 82 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.300 82 G C -0.168 174.748 174.900 0.027 0.000 0.974 82 G CA 0.514 45.627 45.100 0.022 0.000 1.062 82 G HN 0.467 nan 8.290 nan 0.000 0.514 83 E N -0.500 119.723 120.200 0.037 0.000 2.227 83 E HA 0.561 4.911 4.350 -0.000 0.000 0.268 83 E C 0.281 176.916 176.600 0.057 0.000 0.907 83 E CA -0.609 55.815 56.400 0.040 0.000 0.786 83 E CB 1.352 31.076 29.700 0.040 0.000 1.191 83 E HN 0.176 nan 8.360 nan 0.000 0.411 84 S N 2.874 118.602 115.700 0.048 0.000 2.549 84 S HA -0.046 4.424 4.470 -0.000 0.000 0.286 84 S C 0.932 175.593 174.600 0.102 0.000 1.314 84 S CA -0.261 57.978 58.200 0.066 0.000 1.062 84 S CB 0.144 63.362 63.200 0.031 0.000 0.865 84 S HN 0.561 nan 8.310 nan 0.000 0.498 85 F N 6.700 126.651 119.950 0.002 0.000 2.043 85 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 85 F C 2.091 177.908 175.800 0.027 0.000 1.121 85 F CA 2.514 60.522 58.000 0.013 0.000 1.199 85 F CB -1.281 37.722 39.000 0.005 0.000 0.968 85 F HN 0.514 nan 8.300 nan 0.000 0.478 86 V N 0.117 119.720 119.914 -0.519 0.000 2.407 86 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 86 V C 2.458 178.382 176.094 -0.283 0.000 1.055 86 V CA 1.827 63.779 62.300 -0.579 0.000 1.049 86 V CB -2.207 29.452 31.823 -0.274 0.000 0.662 86 V HN 0.497 nan 8.190 nan 0.000 0.455 87 A N -0.079 122.656 122.820 -0.142 0.000 1.969 87 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 87 A C 2.341 179.882 177.584 -0.072 0.000 1.169 87 A CA 2.175 54.164 52.037 -0.080 0.000 0.635 87 A CB -0.500 18.479 19.000 -0.034 0.000 0.810 87 A HN 0.609 nan 8.150 nan 0.000 0.445 88 M N 0.317 119.880 119.600 -0.062 0.000 2.156 88 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 88 M C 2.135 178.403 176.300 -0.054 0.000 1.067 88 M CA 2.127 57.413 55.300 -0.025 0.000 1.131 88 M CB -0.241 32.384 32.600 0.041 0.000 1.368 88 M HN 0.398 nan 8.290 nan 0.000 0.416 89 V N -1.741 118.103 119.914 -0.117 0.000 2.358 89 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 89 V C 1.543 177.560 176.094 -0.128 0.000 1.047 89 V CA 2.197 64.424 62.300 -0.122 0.000 1.035 89 V CB -1.347 30.363 31.823 -0.189 0.000 0.658 89 V HN 0.347 nan 8.190 nan 0.000 0.452 90 D N 0.317 120.637 120.400 -0.133 0.000 2.149 90 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 90 D C 2.282 178.532 176.300 -0.084 0.000 0.990 90 D CA 1.895 55.835 54.000 -0.101 0.000 0.839 90 D CB -0.307 40.446 40.800 -0.079 0.000 0.948 90 D HN 0.527 nan 8.370 nan 0.000 0.460 91 R N -0.290 120.167 120.500 -0.071 0.000 2.066 91 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 91 R C 2.131 178.388 176.300 -0.072 0.000 1.131 91 R CA 0.898 56.965 56.100 -0.055 0.000 0.955 91 R CB 0.021 30.300 30.300 -0.035 0.000 0.851 91 R HN 0.042 nan 8.270 nan 0.000 0.432 92 M N 0.282 119.833 119.600 -0.081 0.000 2.175 92 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 92 M C 2.223 178.412 176.300 -0.184 0.000 1.063 92 M CA 1.374 56.610 55.300 -0.106 0.000 1.119 92 M CB -0.554 31.997 32.600 -0.082 0.000 1.377 92 M HN 0.233 nan 8.290 nan 0.000 0.415 93 I N 0.109 120.555 120.570 -0.208 0.000 2.226 93 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 93 I C 2.550 178.453 176.117 -0.356 0.000 1.100 93 I CA 1.194 62.290 61.300 -0.339 0.000 1.374 93 I CB -0.523 37.309 38.000 -0.280 0.000 1.057 93 I HN 0.204 nan 8.210 nan 0.000 0.413 94 A N 0.160 122.881 122.820 -0.165 0.000 1.933 94 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 94 A C 2.159 179.698 177.584 -0.076 0.000 1.175 94 A CA 1.710 53.708 52.037 -0.065 0.000 0.628 94 A CB -0.452 18.533 19.000 -0.026 0.000 0.814 94 A HN 0.322 nan 8.150 nan 0.000 0.444 95 E N -0.624 119.513 120.200 -0.105 0.000 2.051 95 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 95 E C 2.015 178.534 176.600 -0.135 0.000 0.991 95 E CA 1.352 57.703 56.400 -0.082 0.000 0.799 95 E CB -0.319 29.338 29.700 -0.072 0.000 0.748 95 E HN 0.589 nan 8.360 nan 0.000 0.449 96 M N -0.242 119.193 119.600 -0.276 0.000 2.080 96 M HA -0.228 4.252 4.480 -0.000 0.000 0.260 96 M C 1.766 177.760 176.300 -0.510 0.000 1.068 96 M CA 1.715 56.721 55.300 -0.489 0.000 1.109 96 M CB -0.308 31.870 32.600 -0.703 0.000 1.342 96 M HN 0.252 nan 8.290 nan 0.000 0.405 97 H N 0.713 119.576 119.070 -0.346 0.000 2.421 97 H HA -0.092 4.464 4.556 -0.000 0.000 0.298 97 H C 2.341 177.629 175.328 -0.068 0.000 1.087 97 H CA 2.267 58.183 56.048 -0.219 0.000 1.330 97 H CB -0.717 28.958 29.762 -0.146 0.000 1.388 97 H HN 0.505 nan 8.280 nan 0.000 0.526 98 K N 1.136 121.576 120.400 0.068 0.000 2.057 98 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 98 K C 1.899 178.567 176.600 0.114 0.000 1.050 98 K CA 1.663 57.995 56.287 0.076 0.000 0.935 98 K CB -0.350 32.178 32.500 0.046 0.000 0.715 98 K HN 0.279 nan 8.250 nan 0.000 0.439 99 D N -0.587 119.886 120.400 0.122 0.000 2.123 99 D HA -0.020 4.620 4.640 -0.000 0.000 0.200 99 D C 1.798 178.319 176.300 0.367 0.000 0.976 99 D CA 0.873 55.004 54.000 0.218 0.000 0.831 99 D CB -0.200 40.736 40.800 0.227 0.000 0.974 99 D HN 0.345 nan 8.370 nan 0.000 0.469 100 F N 1.801 121.794 119.950 0.072 0.000 2.134 100 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 100 F C 2.167 178.014 175.800 0.077 0.000 1.097 100 F CA 0.721 58.768 58.000 0.078 0.000 1.264 100 F CB -0.819 38.214 39.000 0.055 0.000 1.001 100 F HN -0.094 nan 8.300 nan 0.000 0.479 101 D N -0.088 120.476 120.400 0.273 0.000 2.144 101 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 101 D C 2.334 178.715 176.300 0.134 0.000 0.984 101 D CA 1.340 55.434 54.000 0.157 0.000 0.834 101 D CB -0.523 40.338 40.800 0.103 0.000 0.955 101 D HN 0.211 nan 8.370 nan 0.000 0.465 102 A N 0.372 123.280 122.820 0.147 0.000 1.969 102 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 102 A C 2.092 179.756 177.584 0.134 0.000 1.169 102 A CA 0.663 52.777 52.037 0.129 0.000 0.635 102 A CB -0.526 18.553 19.000 0.131 0.000 0.810 102 A HN 0.236 nan 8.150 nan 0.000 0.445 103 L N -0.714 120.596 121.223 0.145 0.000 2.612 103 L HA 0.044 4.384 4.340 -0.000 0.000 0.230 103 L C 0.808 177.737 176.870 0.098 0.000 1.140 103 L CA 0.251 55.165 54.840 0.123 0.000 0.896 103 L CB -0.518 41.604 42.059 0.106 0.000 1.065 103 L HN 0.528 nan 8.230 nan 0.000 0.447 104 N N 0.964 119.724 118.700 0.100 0.000 2.725 104 N HA -0.231 4.508 4.740 -0.000 0.000 0.249 104 N C -0.272 175.281 175.510 0.072 0.000 1.103 104 N CA 0.491 53.591 53.050 0.082 0.000 0.707 104 N CB -1.329 37.203 38.487 0.076 0.000 1.043 104 N HN 0.333 nan 8.380 nan 0.000 0.553 105 I N 1.346 121.964 120.570 0.079 0.000 2.352 105 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 105 I C 1.003 177.178 176.117 0.098 0.000 1.036 105 I CA -0.620 60.719 61.300 0.065 0.000 1.336 105 I CB 0.481 38.479 38.000 -0.004 0.000 1.407 105 I HN 0.046 nan 8.210 nan 0.000 0.497 106 L N 6.553 127.833 121.223 0.096 0.000 2.439 106 L HA 0.223 4.563 4.340 -0.000 0.000 0.269 106 L C 0.739 177.664 176.870 0.092 0.000 1.179 106 L CA -0.633 54.261 54.840 0.089 0.000 0.828 106 L CB 0.002 42.116 42.059 0.091 0.000 1.106 106 L HN 0.500 nan 8.230 nan 0.000 0.467 107 R N 2.086 122.607 120.500 0.035 0.000 2.590 107 R HA 0.218 4.558 4.340 -0.000 0.000 0.274 107 R C -2.110 174.159 176.300 -0.051 0.000 1.061 107 R CA -1.637 54.451 56.100 -0.021 0.000 1.081 107 R CB -0.314 29.938 30.300 -0.079 0.000 0.984 107 R HN 0.327 nan 8.270 nan 0.000 0.448 108 P HA 0.051 nan 4.420 nan 0.000 0.271 108 P C 0.236 177.420 177.300 -0.193 0.000 1.233 108 P CA -0.275 62.595 63.100 -0.383 0.000 0.789 108 P CB 0.599 31.947 31.700 -0.588 0.000 0.951 109 D N -0.019 120.289 120.400 -0.154 0.000 2.219 109 D HA -0.026 4.614 4.640 -0.000 0.000 0.205 109 D C 0.441 176.689 176.300 -0.086 0.000 0.970 109 D CA 1.645 55.604 54.000 -0.067 0.000 0.851 109 D CB 0.148 40.938 40.800 -0.016 0.000 0.943 109 D HN 0.231 nan 8.370 nan 0.000 0.488 110 M N -0.385 119.131 119.600 -0.140 0.000 2.365 110 M HA 0.213 4.693 4.480 -0.000 0.000 0.287 110 M C -0.977 175.231 176.300 -0.154 0.000 1.154 110 M CA -0.259 54.976 55.300 -0.107 0.000 0.941 110 M CB 2.786 35.342 32.600 -0.074 0.000 1.704 110 M HN -0.278 nan 8.290 nan 0.000 0.479 111 E N 3.904 124.042 120.200 -0.103 0.000 3.651 111 E HA 0.336 4.686 4.350 -0.000 0.000 0.220 111 E C -2.324 174.239 176.600 -0.061 0.000 1.222 111 E CA -1.449 54.883 56.400 -0.113 0.000 1.114 111 E CB 1.070 30.715 29.700 -0.091 0.000 1.278 111 E HN 0.301 nan 8.360 nan 0.000 0.412 112 P HA 0.057 nan 4.420 nan 0.000 0.268 112 P C -0.766 176.539 177.300 0.008 0.000 1.205 112 P CA -0.070 63.047 63.100 0.028 0.000 0.771 112 P CB 0.867 32.494 31.700 -0.122 0.000 0.858 113 R N 1.824 122.344 120.500 0.034 0.000 2.460 113 R HA 0.482 4.822 4.340 -0.000 0.000 0.303 113 R C 1.461 177.835 176.300 0.122 0.000 0.968 113 R CA -0.602 55.469 56.100 -0.048 0.000 0.889 113 R CB 1.335 31.442 30.300 -0.322 0.000 1.123 113 R HN 0.450 nan 8.270 nan 0.000 0.455 114 A N 1.823 124.697 122.820 0.090 0.000 1.903 114 A HA -0.251 4.068 4.320 -0.000 0.000 0.219 114 A C 2.035 179.660 177.584 0.068 0.000 1.191 114 A CA 2.505 54.602 52.037 0.101 0.000 0.638 114 A CB -1.122 17.911 19.000 0.055 0.000 0.823 114 A HN 0.919 nan 8.150 nan 0.000 0.451 115 T N -3.510 111.088 114.554 0.073 0.000 2.897 115 T HA -0.195 4.155 4.350 -0.000 0.000 0.271 115 T C 1.395 176.223 174.700 0.214 0.000 1.084 115 T CA 1.846 64.005 62.100 0.098 0.000 1.123 115 T CB -0.554 68.530 68.868 0.360 0.000 0.865 115 T HN 0.594 nan 8.240 nan 0.000 0.496 116 H N 0.218 119.279 119.070 -0.015 0.000 2.539 116 H HA 0.286 4.842 4.556 -0.000 0.000 0.269 116 H C 0.228 175.264 175.328 -0.486 0.000 0.980 116 H CA -0.052 55.883 56.048 -0.188 0.000 1.152 116 H CB -0.048 29.591 29.762 -0.206 0.000 1.407 116 H HN 0.643 nan 8.280 nan 0.000 0.564 117 H N -1.230 117.883 119.070 0.073 0.000 2.651 117 H HA 0.178 4.734 4.556 -0.000 0.000 0.241 117 H C 0.920 176.240 175.328 -0.014 0.000 1.225 117 H CA -0.122 55.948 56.048 0.036 0.000 0.942 117 H CB 0.161 29.957 29.762 0.058 0.000 1.996 117 H HN 0.059 nan 8.280 nan 0.000 0.600 118 I N 0.683 121.225 120.570 -0.047 0.000 2.286 118 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 118 I C 2.473 178.593 176.117 0.004 0.000 1.115 118 I CA 1.348 62.601 61.300 -0.077 0.000 1.392 118 I CB -0.362 37.467 38.000 -0.286 0.000 1.065 118 I HN 0.489 nan 8.210 nan 0.000 0.418 119 A N 0.937 123.761 122.820 0.007 0.000 1.859 119 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 119 A C 2.214 179.826 177.584 0.047 0.000 1.198 119 A CA 2.138 54.185 52.037 0.016 0.000 0.629 119 A CB -0.776 18.233 19.000 0.015 0.000 0.830 119 A HN 0.542 nan 8.150 nan 0.000 0.446 120 E N 0.158 120.415 120.200 0.094 0.000 2.268 120 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 120 E C 1.922 178.591 176.600 0.116 0.000 0.995 120 E CA 1.054 57.522 56.400 0.112 0.000 0.836 120 E CB -0.585 29.200 29.700 0.142 0.000 0.763 120 E HN 0.717 nan 8.360 nan 0.000 0.491 121 I N 1.377 122.019 120.570 0.121 0.000 2.394 121 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 121 I C 3.044 179.234 176.117 0.122 0.000 1.136 121 I CA 1.183 62.568 61.300 0.143 0.000 1.425 121 I CB -0.495 37.615 38.000 0.184 0.000 1.079 121 I HN 0.110 nan 8.210 nan 0.000 0.425 122 I N 0.763 121.367 120.570 0.058 0.000 2.233 122 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 122 I C 2.847 179.037 176.117 0.122 0.000 1.093 122 I CA 2.323 63.645 61.300 0.037 0.000 1.380 122 I CB -1.720 36.212 38.000 -0.113 0.000 1.067 122 I HN 0.361 nan 8.210 nan 0.000 0.413 123 E N 0.340 120.588 120.200 0.079 0.000 2.023 123 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 123 E C 2.332 179.005 176.600 0.121 0.000 1.003 123 E CA 1.598 58.052 56.400 0.089 0.000 0.809 123 E CB -1.069 28.677 29.700 0.077 0.000 0.755 123 E HN 0.804 nan 8.360 nan 0.000 0.449 124 L N 0.451 121.749 121.223 0.125 0.000 2.043 124 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 124 L C 2.785 179.718 176.870 0.104 0.000 1.075 124 L CA 2.417 57.330 54.840 0.120 0.000 0.752 124 L CB -0.448 41.685 42.059 0.124 0.000 0.891 124 L HN 0.435 nan 8.230 nan 0.000 0.432 125 T N -0.637 113.985 114.554 0.114 0.000 2.788 125 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 125 T C 1.591 176.354 174.700 0.104 0.000 1.044 125 T CA 1.629 63.761 62.100 0.054 0.000 1.139 125 T CB -0.173 68.661 68.868 -0.057 0.000 0.867 125 T HN 0.492 nan 8.240 nan 0.000 0.454 126 E N 0.902 121.249 120.200 0.245 0.000 2.106 126 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 126 E C 2.934 179.617 176.600 0.139 0.000 0.984 126 E CA 1.200 57.758 56.400 0.263 0.000 0.806 126 E CB -0.282 29.537 29.700 0.199 0.000 0.750 126 E HN 0.644 nan 8.360 nan 0.000 0.458 127 Q N 1.212 121.078 119.800 0.108 0.000 2.119 127 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 127 Q C 2.101 178.143 176.000 0.070 0.000 0.972 127 Q CA 1.242 57.096 55.803 0.085 0.000 0.847 127 Q CB -0.946 27.846 28.738 0.089 0.000 0.903 127 Q HN 0.286 nan 8.270 nan 0.000 0.433 128 L N -0.463 120.797 121.223 0.061 0.000 2.083 128 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 128 L C 2.646 179.514 176.870 -0.004 0.000 1.083 128 L CA 1.189 56.060 54.840 0.052 0.000 0.752 128 L CB -0.295 41.792 42.059 0.046 0.000 0.899 128 L HN 0.408 nan 8.230 nan 0.000 0.433 129 I N -0.465 120.101 120.570 -0.007 0.000 2.202 129 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 129 I C 2.804 178.919 176.117 -0.003 0.000 1.091 129 I CA 1.038 62.327 61.300 -0.019 0.000 1.368 129 I CB -0.426 37.600 38.000 0.043 0.000 1.058 129 I HN 0.182 nan 8.210 nan 0.000 0.410 130 A N 0.883 123.722 122.820 0.032 0.000 1.865 130 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 130 A C 2.123 179.699 177.584 -0.013 0.000 1.191 130 A CA 1.664 53.714 52.037 0.021 0.000 0.623 130 A CB -0.528 18.497 19.000 0.041 0.000 0.826 130 A HN 0.326 nan 8.150 nan 0.000 0.444 131 K N -1.100 119.296 120.400 -0.007 0.000 2.611 131 K HA 0.189 4.509 4.320 -0.000 0.000 0.193 131 K C 1.025 177.488 176.600 -0.227 0.000 1.026 131 K CA 0.452 56.715 56.287 -0.039 0.000 1.063 131 K CB -0.314 32.230 32.500 0.075 0.000 0.839 131 K HN 0.749 nan 8.250 nan 0.000 0.505 132 G N 0.981 109.638 108.800 -0.238 0.000 2.199 132 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 132 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 132 G C 0.462 175.056 174.900 -0.509 0.000 0.982 132 G CA 0.053 44.929 45.100 -0.374 0.000 0.632 132 G HN 0.491 nan 8.290 nan 0.000 0.529 133 H N 0.197 119.136 119.070 -0.219 0.000 2.551 133 H HA 0.620 5.176 4.556 -0.000 0.000 0.271 133 H C 1.205 176.152 175.328 -0.636 0.000 0.984 133 H CA 1.030 56.804 56.048 -0.457 0.000 1.164 133 H CB 0.704 30.154 29.762 -0.520 0.000 1.437 133 H HN 0.889 nan 8.280 nan 0.000 0.550 134 A N 0.913 123.557 122.820 -0.294 0.000 2.486 134 A HA 0.556 4.876 4.320 -0.000 0.000 0.300 134 A C -1.598 175.869 177.584 -0.195 0.000 1.048 134 A CA -0.812 51.018 52.037 -0.344 0.000 0.696 134 A CB 1.484 20.294 19.000 -0.316 0.000 1.278 134 A HN 0.231 nan 8.150 nan 0.000 0.405 135 Y N -0.408 119.777 120.300 -0.191 0.000 2.512 135 Y HA 0.703 5.253 4.550 -0.000 0.000 0.348 135 Y C -0.787 175.041 175.900 -0.119 0.000 0.990 135 Y CA -1.686 56.335 58.100 -0.132 0.000 1.033 135 Y CB 0.920 39.314 38.460 -0.110 0.000 1.259 135 Y HN 0.392 nan 8.280 nan 0.000 0.461 136 V N 3.856 123.825 119.914 0.092 0.000 2.439 136 V HA 0.511 4.631 4.120 -0.000 0.000 0.271 136 V C 0.900 177.122 176.094 0.213 0.000 1.040 136 V CA -0.013 62.322 62.300 0.059 0.000 1.002 136 V CB -0.225 31.663 31.823 0.107 0.000 1.000 136 V HN 1.056 nan 8.190 nan 0.000 0.477 137 A N 3.925 126.836 122.820 0.152 0.000 2.346 137 A HA 0.190 4.509 4.320 -0.000 0.000 0.255 137 A C 1.254 178.920 177.584 0.135 0.000 1.113 137 A CA -0.210 51.959 52.037 0.220 0.000 0.798 137 A CB 0.041 19.130 19.000 0.148 0.000 1.073 137 A HN 0.825 nan 8.150 nan 0.000 0.502 138 D N -0.007 120.457 120.400 0.107 0.000 2.218 138 D HA -0.149 4.491 4.640 -0.000 0.000 0.204 138 D C 1.290 177.631 176.300 0.068 0.000 0.976 138 D CA 1.843 55.887 54.000 0.073 0.000 0.853 138 D CB -0.221 40.609 40.800 0.051 0.000 0.939 138 D HN 0.738 nan 8.370 nan 0.000 0.481 139 N N -0.595 118.146 118.700 0.069 0.000 2.461 139 N HA 0.055 4.795 4.740 -0.000 0.000 0.188 139 N C 1.374 176.927 175.510 0.071 0.000 1.134 139 N CA 1.040 54.126 53.050 0.060 0.000 0.878 139 N CB 0.351 38.867 38.487 0.049 0.000 0.972 139 N HN 0.127 nan 8.380 nan 0.000 0.456 140 G N -0.926 107.926 108.800 0.087 0.000 2.213 140 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.236 140 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.236 140 G C -0.595 174.374 174.900 0.115 0.000 0.991 140 G CA 0.107 45.277 45.100 0.117 0.000 0.629 140 G HN 0.438 nan 8.290 nan 0.000 0.517 141 D N 0.538 120.975 120.400 0.061 0.000 2.414 141 D HA 0.416 5.056 4.640 -0.000 0.000 0.242 141 D C 0.642 176.903 176.300 -0.064 0.000 1.129 141 D CA 0.089 54.100 54.000 0.019 0.000 0.885 141 D CB 1.694 42.487 40.800 -0.012 0.000 1.198 141 D HN 0.166 nan 8.370 nan 0.000 0.437 142 V N 4.206 124.041 119.914 -0.132 0.000 2.385 142 V HA 0.178 4.298 4.120 -0.000 0.000 0.269 142 V C 0.424 176.313 176.094 -0.340 0.000 1.043 142 V CA -0.464 61.622 62.300 -0.356 0.000 0.906 142 V CB 0.697 32.110 31.823 -0.684 0.000 0.995 142 V HN 0.365 nan 8.190 nan 0.000 0.467 143 M N 4.692 123.968 119.600 -0.540 0.000 2.598 143 M HA 0.492 4.972 4.480 -0.000 0.000 0.317 143 M C -0.666 175.228 176.300 -0.677 0.000 1.201 143 M CA -0.621 54.306 55.300 -0.622 0.000 0.971 143 M CB 1.794 33.879 32.600 -0.858 0.000 1.657 143 M HN 0.558 nan 8.290 nan 0.000 0.470 144 F N 2.413 121.915 119.950 -0.746 0.000 2.404 144 F HA 0.308 4.835 4.527 -0.000 0.000 0.354 144 F C -0.166 175.294 175.800 -0.567 0.000 1.122 144 F CA -0.766 56.800 58.000 -0.723 0.000 1.080 144 F CB 0.584 38.838 39.000 -1.243 0.000 1.131 144 F HN 0.625 nan 8.300 nan 0.000 0.471 145 D N 5.473 125.586 120.400 -0.479 0.000 2.412 145 D HA 0.123 4.763 4.640 -0.000 0.000 0.224 145 D C 0.891 177.130 176.300 -0.103 0.000 1.093 145 D CA -0.631 53.318 54.000 -0.084 0.000 0.850 145 D CB 1.571 42.525 40.800 0.256 0.000 1.046 145 D HN 0.424 nan 8.370 nan 0.000 0.507 146 V N 3.654 123.597 119.914 0.049 0.000 2.453 146 V HA -0.127 3.993 4.120 -0.000 0.000 0.252 146 V C -1.028 175.064 176.094 -0.002 0.000 1.068 146 V CA 1.586 63.884 62.300 -0.004 0.000 1.070 146 V CB -0.970 30.630 31.823 -0.371 0.000 0.664 146 V HN 0.536 nan 8.190 nan 0.000 0.461 147 P HA -0.124 nan 4.420 nan 0.000 0.218 147 P C 1.760 179.087 177.300 0.044 0.000 1.146 147 P CA 2.254 65.368 63.100 0.023 0.000 0.813 147 P CB -0.424 31.280 31.700 0.006 0.000 0.778 148 T N -5.179 109.399 114.554 0.039 0.000 3.160 148 T HA -0.031 4.319 4.350 -0.000 0.000 0.257 148 T C 0.432 175.248 174.700 0.194 0.000 1.147 148 T CA 0.234 62.390 62.100 0.092 0.000 1.064 148 T CB -0.615 68.300 68.868 0.079 0.000 0.949 148 T HN -0.048 nan 8.240 nan 0.000 0.526 149 D N 1.538 122.045 120.400 0.179 0.000 2.472 149 D HA 0.389 5.029 4.640 -0.000 0.000 0.234 149 D C -1.773 174.649 176.300 0.203 0.000 1.088 149 D CA -2.648 51.482 54.000 0.217 0.000 0.882 149 D CB 1.701 42.716 40.800 0.358 0.000 1.037 149 D HN -0.113 nan 8.370 nan 0.000 0.520 150 P HA -0.162 nan 4.420 nan 0.000 0.216 150 P C 0.953 178.320 177.300 0.112 0.000 1.157 150 P CA 1.563 64.730 63.100 0.112 0.000 0.880 150 P CB 0.083 31.834 31.700 0.086 0.000 0.791 151 T N -5.938 108.683 114.554 0.113 0.000 3.235 151 T HA 0.040 4.390 4.350 -0.000 0.000 0.251 151 T C 0.249 175.002 174.700 0.088 0.000 1.060 151 T CA -0.508 61.636 62.100 0.074 0.000 0.949 151 T CB -1.233 67.660 68.868 0.043 0.000 1.020 151 T HN -0.064 nan 8.240 nan 0.000 0.564 152 Y N 2.179 122.508 120.300 0.048 0.000 2.544 152 Y HA 0.386 4.936 4.550 -0.000 0.000 0.330 152 Y C 1.403 177.321 175.900 0.030 0.000 1.136 152 Y CA 0.827 58.961 58.100 0.057 0.000 1.417 152 Y CB -0.157 38.375 38.460 0.119 0.000 1.229 152 Y HN 0.469 nan 8.280 nan 0.000 0.532 153 G N 3.488 111.899 108.800 -0.648 0.000 2.141 153 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.231 153 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.231 153 G C 0.781 175.521 174.900 -0.267 0.000 0.984 153 G CA 0.318 45.151 45.100 -0.446 0.000 0.660 153 G HN 0.912 nan 8.290 nan 0.000 0.525 154 V N 0.052 119.835 119.914 -0.218 0.000 2.407 154 V HA -0.034 4.086 4.120 -0.000 0.000 0.248 154 V C 2.575 178.555 176.094 -0.190 0.000 1.055 154 V CA 2.903 65.110 62.300 -0.155 0.000 1.049 154 V CB -0.074 31.685 31.823 -0.107 0.000 0.662 154 V HN 0.605 nan 8.190 nan 0.000 0.455 155 L N 0.926 121.992 121.223 -0.262 0.000 2.005 155 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 155 L C 2.676 179.401 176.870 -0.241 0.000 1.072 155 L CA 2.760 57.415 54.840 -0.309 0.000 0.744 155 L CB -0.630 41.144 42.059 -0.476 0.000 0.895 155 L HN 0.576 nan 8.230 nan 0.000 0.433 156 S N -1.205 114.353 115.700 -0.237 0.000 2.528 156 S HA 0.071 4.541 4.470 -0.000 0.000 0.219 156 S C 0.596 175.067 174.600 -0.214 0.000 0.985 156 S CA -0.247 57.820 58.200 -0.223 0.000 0.914 156 S CB -0.391 62.650 63.200 -0.264 0.000 0.776 156 S HN 0.478 nan 8.310 nan 0.000 0.526 157 R N 0.633 121.012 120.500 -0.202 0.000 2.873 157 R HA -0.115 4.225 4.340 -0.000 0.000 0.281 157 R C 0.020 176.210 176.300 -0.184 0.000 0.933 157 R CA 0.716 56.721 56.100 -0.159 0.000 0.712 157 R CB -2.538 27.693 30.300 -0.115 0.000 1.780 157 R HN 0.803 nan 8.270 nan 0.000 0.488 176 R N 0.191 120.756 120.500 0.108 0.000 2.240 176 R HA 0.037 4.377 4.340 -0.000 0.000 0.203 176 R C 0.482 176.779 176.300 -0.004 0.000 1.011 176 R CA 1.136 57.199 56.100 -0.062 0.000 1.007 176 R CB 0.307 30.418 30.300 -0.314 0.000 0.911 176 R HN 0.699 nan 8.270 nan 0.000 0.468 177 N N -0.481 118.257 118.700 0.062 0.000 2.425 177 N HA 0.125 4.865 4.740 -0.000 0.000 0.289 177 N C -2.233 173.328 175.510 0.085 0.000 1.074 177 N CA -1.560 51.525 53.050 0.057 0.000 0.905 177 N CB 1.910 40.425 38.487 0.047 0.000 1.586 177 N HN -0.324 nan 8.380 nan 0.000 0.490 178 P HA -0.210 nan 4.420 nan 0.000 0.218 178 P C 0.911 178.282 177.300 0.119 0.000 1.146 178 P CA 1.456 64.611 63.100 0.091 0.000 0.820 178 P CB 0.189 31.935 31.700 0.077 0.000 0.778 179 M N -1.210 118.463 119.600 0.121 0.000 2.419 179 M HA 0.003 4.483 4.480 -0.000 0.000 0.264 179 M C 0.290 176.704 176.300 0.190 0.000 1.082 179 M CA 0.577 55.971 55.300 0.156 0.000 1.119 179 M CB -0.629 32.042 32.600 0.118 0.000 1.398 179 M HN -0.152 nan 8.290 nan 0.000 0.453 180 D N 1.734 122.217 120.400 0.139 0.000 2.478 180 D HA 0.134 4.774 4.640 -0.000 0.000 0.234 180 D C -0.555 175.855 176.300 0.184 0.000 1.154 180 D CA 0.675 54.732 54.000 0.094 0.000 0.874 180 D CB 0.374 41.223 40.800 0.081 0.000 1.198 180 D HN 0.091 nan 8.370 nan 0.000 0.455 181 F N -2.001 118.015 119.950 0.110 0.000 2.613 181 F HA 0.542 5.069 4.527 -0.000 0.000 0.314 181 F C -0.639 175.225 175.800 0.107 0.000 1.075 181 F CA -1.523 56.551 58.000 0.124 0.000 0.945 181 F CB 0.506 39.606 39.000 0.167 0.000 1.310 181 F HN -0.004 nan 8.300 nan 0.000 0.467 182 V N 3.309 123.396 119.914 0.290 0.000 2.572 182 V HA 0.065 4.185 4.120 -0.000 0.000 0.291 182 V C 0.736 176.949 176.094 0.198 0.000 1.039 182 V CA 0.063 62.447 62.300 0.141 0.000 1.055 182 V CB 0.848 32.736 31.823 0.109 0.000 0.969 182 V HN 0.893 nan 8.190 nan 0.000 0.482 183 L N 3.842 125.111 121.223 0.076 0.000 2.388 183 L HA 0.294 4.634 4.340 -0.000 0.000 0.209 183 L C 0.497 177.475 176.870 0.180 0.000 1.061 183 L CA 0.491 55.410 54.840 0.131 0.000 0.834 183 L CB 0.436 42.509 42.059 0.023 0.000 1.029 183 L HN 0.616 nan 8.230 nan 0.000 0.473 184 W N 1.980 123.197 121.300 -0.139 0.000 2.934 184 W HA 0.404 5.063 4.660 -0.000 0.000 0.333 184 W C -0.881 175.595 176.519 -0.071 0.000 1.035 184 W CA -0.790 56.493 57.345 -0.104 0.000 1.256 184 W CB 1.157 30.509 29.460 -0.179 0.000 1.306 184 W HN -0.292 nan 8.180 nan 0.000 0.430 185 K N 5.310 125.437 120.400 -0.455 0.000 2.156 185 K HA 0.580 4.900 4.320 -0.000 0.000 0.271 185 K C -0.111 176.265 176.600 -0.373 0.000 0.995 185 K CA -0.724 55.370 56.287 -0.322 0.000 0.890 185 K CB 1.238 33.574 32.500 -0.274 0.000 1.073 185 K HN 0.443 nan 8.250 nan 0.000 0.454 186 M N 1.875 121.392 119.600 -0.138 0.000 2.238 186 M HA 0.153 4.633 4.480 -0.000 0.000 0.350 186 M C 0.348 176.585 176.300 -0.104 0.000 1.321 186 M CA -0.137 55.132 55.300 -0.053 0.000 1.097 186 M CB 0.387 33.003 32.600 0.026 0.000 1.713 186 M HN 0.675 nan 8.290 nan 0.000 0.455 187 S N 3.133 118.779 115.700 -0.090 0.000 2.580 187 S HA 0.294 4.764 4.470 -0.000 0.000 0.274 187 S C 0.278 174.837 174.600 -0.070 0.000 1.329 187 S CA -0.494 57.643 58.200 -0.106 0.000 1.036 187 S CB 0.817 63.957 63.200 -0.100 0.000 0.919 187 S HN 0.411 nan 8.310 nan 0.000 0.515 188 K N 1.783 122.134 120.400 -0.083 0.000 2.139 188 K HA 0.511 4.831 4.320 -0.000 0.000 0.243 188 K C 0.215 176.776 176.600 -0.065 0.000 0.983 188 K CA -0.665 55.586 56.287 -0.060 0.000 0.890 188 K CB 0.461 32.925 32.500 -0.059 0.000 1.090 188 K HN 0.674 nan 8.250 nan 0.000 0.445 189 E N 0.216 120.387 120.200 -0.048 0.000 2.415 189 E HA 0.281 4.631 4.350 -0.000 0.000 0.263 189 E C 0.960 177.526 176.600 -0.056 0.000 0.995 189 E CA 0.348 56.719 56.400 -0.048 0.000 0.915 189 E CB -0.269 29.412 29.700 -0.033 0.000 0.951 189 E HN 0.809 nan 8.360 nan 0.000 0.449 190 G N 1.384 110.144 108.800 -0.066 0.000 2.201 190 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.212 190 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.212 190 G C 0.225 175.068 174.900 -0.096 0.000 0.994 190 G CA 0.375 45.435 45.100 -0.067 0.000 0.644 190 G HN 1.244 nan 8.290 nan 0.000 0.508 191 E N 0.264 120.385 120.200 -0.132 0.000 2.336 191 E HA 0.691 5.041 4.350 -0.000 0.000 0.267 191 E C -3.012 173.431 176.600 -0.261 0.000 0.906 191 E CA -2.485 53.795 56.400 -0.199 0.000 0.781 191 E CB 1.700 31.280 29.700 -0.200 0.000 1.261 191 E HN 0.053 nan 8.360 nan 0.000 0.436 192 P HA 0.026 nan 4.420 nan 0.000 0.267 192 P C -0.952 176.064 177.300 -0.474 0.000 1.200 192 P CA 0.126 62.911 63.100 -0.525 0.000 0.772 192 P CB 0.623 31.859 31.700 -0.773 0.000 0.855 193 S N 0.770 116.081 115.700 -0.649 0.000 2.570 193 S HA 0.712 5.182 4.470 -0.000 0.000 0.270 193 S C -1.948 172.377 174.600 -0.457 0.000 1.149 193 S CA -0.895 57.107 58.200 -0.331 0.000 0.837 193 S CB 1.318 64.431 63.200 -0.145 0.000 1.124 193 S HN 0.426 nan 8.310 nan 0.000 0.465 194 W N 1.345 122.741 121.300 0.160 0.000 3.022 194 W HA 0.448 5.108 4.660 -0.000 0.000 0.335 194 W C -2.785 173.923 176.519 0.314 0.000 1.133 194 W CA -1.898 55.594 57.345 0.246 0.000 1.219 194 W CB 2.112 31.783 29.460 0.351 0.000 1.409 194 W HN 0.565 nan 8.180 nan 0.000 0.507 195 P HA 0.112 nan 4.420 nan 0.000 0.272 195 P C -0.352 177.060 177.300 0.186 0.000 1.230 195 P CA 0.426 63.664 63.100 0.230 0.000 0.788 195 P CB 1.832 33.605 31.700 0.121 0.000 0.949 196 S N 0.374 116.100 115.700 0.044 0.000 2.611 196 S HA 0.371 4.841 4.470 -0.000 0.000 0.270 196 S C -2.622 171.749 174.600 -0.382 0.000 1.131 196 S CA -0.996 57.056 58.200 -0.246 0.000 0.826 196 S CB 0.932 63.899 63.200 -0.388 0.000 1.095 196 S HN 0.112 nan 8.310 nan 0.000 0.461 197 P HA 0.043 nan 4.420 nan 0.000 0.226 197 P C 0.317 177.153 177.300 -0.772 0.000 1.146 197 P CA 0.984 63.555 63.100 -0.882 0.000 0.773 197 P CB -0.037 30.907 31.700 -1.260 0.000 0.772 198 W N -0.919 120.350 121.300 -0.052 0.000 3.127 198 W HA 0.533 5.193 4.660 -0.000 0.000 0.344 198 W C 0.693 177.293 176.519 0.135 0.000 1.151 198 W CA 0.518 57.889 57.345 0.044 0.000 1.765 198 W CB -0.016 29.482 29.460 0.064 0.000 1.085 198 W HN -0.084 nan 8.180 nan 0.000 0.596 199 G N 0.510 109.469 108.800 0.266 0.000 2.423 199 G HA2 0.202 4.161 3.960 -0.000 0.000 0.684 199 G HA3 0.202 4.161 3.960 -0.000 0.000 0.684 199 G C -0.651 174.483 174.900 0.389 0.000 1.309 199 G CA -0.766 44.492 45.100 0.264 0.000 0.950 199 G HN 0.255 nan 8.290 nan 0.000 0.587 200 A N -0.148 122.832 122.820 0.267 0.000 2.548 200 A HA 0.754 5.074 4.320 -0.000 0.000 0.247 200 A C 1.226 178.979 177.584 0.282 0.000 1.067 200 A CA 1.904 54.100 52.037 0.264 0.000 0.757 200 A CB 0.072 19.143 19.000 0.119 0.000 0.996 200 A HN 2.619 nan 8.150 nan 0.000 0.504 201 G N 1.870 110.869 108.800 0.332 0.000 2.570 201 G HA2 0.668 4.628 3.960 -0.000 0.000 0.310 201 G HA3 0.668 4.628 3.960 -0.000 0.000 0.310 201 G C -1.037 173.598 174.900 -0.442 0.000 1.266 201 G CA -0.644 44.369 45.100 -0.144 0.000 0.825 201 G HN 1.067 nan 8.290 nan 0.000 0.483 202 R N -1.016 118.833 120.500 -1.085 0.000 2.799 202 R HA 0.626 4.966 4.340 -0.000 0.000 0.270 202 R C -3.179 172.489 176.300 -1.054 0.000 1.010 202 R CA -1.832 53.789 56.100 -0.799 0.000 0.916 202 R CB 1.562 31.671 30.300 -0.318 0.000 1.228 202 R HN 0.286 nan 8.270 nan 0.000 0.469 203 P HA 0.071 nan 4.420 nan 0.000 0.271 203 P C 0.010 177.173 177.300 -0.229 0.000 1.218 203 P CA 0.088 63.090 63.100 -0.163 0.000 0.780 203 P CB 0.674 32.350 31.700 -0.040 0.000 0.901 204 G N 0.512 109.263 108.800 -0.081 0.000 2.570 204 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.276 204 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.276 204 G C 0.008 174.814 174.900 -0.157 0.000 1.346 204 G CA -0.469 44.568 45.100 -0.106 0.000 1.034 204 G HN 0.509 nan 8.290 nan 0.000 0.512 205 W N -1.369 119.789 121.300 -0.236 0.000 2.425 205 W HA 0.089 4.749 4.660 -0.000 0.000 0.277 205 W C 2.106 178.384 176.519 -0.402 0.000 1.231 205 W CA 0.987 58.076 57.345 -0.427 0.000 1.248 205 W CB 0.086 29.116 29.460 -0.717 0.000 1.117 205 W HN 0.498 nan 8.180 nan 0.000 0.568 206 H N -2.015 117.268 119.070 0.354 0.000 2.986 206 H HA 0.150 4.706 4.556 -0.000 0.000 0.267 206 H C 1.701 177.172 175.328 0.239 0.000 1.072 206 H CA 0.111 56.342 56.048 0.305 0.000 1.202 206 H CB -0.277 29.520 29.762 0.059 0.000 1.535 206 H HN 0.094 nan 8.280 nan 0.000 0.522 207 I N 2.859 123.606 120.570 0.295 0.000 2.493 207 I HA -0.195 3.975 4.170 -0.000 0.000 0.254 207 I C 2.517 178.761 176.117 0.212 0.000 1.160 207 I CA 1.105 62.552 61.300 0.244 0.000 1.445 207 I CB -0.241 37.896 38.000 0.229 0.000 1.086 207 I HN 0.318 nan 8.210 nan 0.000 0.433 208 E N -0.510 119.818 120.200 0.213 0.000 2.058 208 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 208 E C 2.308 179.026 176.600 0.196 0.000 0.997 208 E CA 1.917 58.428 56.400 0.186 0.000 0.801 208 E CB -1.172 28.631 29.700 0.171 0.000 0.746 208 E HN 0.479 nan 8.360 nan 0.000 0.450 209 C N 0.965 120.439 119.300 0.289 0.000 2.413 209 C HA -0.086 4.374 4.460 -0.000 0.000 0.276 209 C C 3.122 178.170 174.990 0.096 0.000 1.236 209 C CA 1.304 60.488 59.018 0.277 0.000 1.735 209 C CB -0.991 27.069 27.740 0.532 0.000 2.031 209 C HN 0.548 nan 8.230 nan 0.000 0.474 210 S N 0.564 116.362 115.700 0.164 0.000 2.368 210 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 210 S C 2.120 176.791 174.600 0.118 0.000 1.030 210 S CA 1.374 59.653 58.200 0.131 0.000 0.999 210 S CB -0.428 62.814 63.200 0.071 0.000 0.844 210 S HN 0.722 nan 8.310 nan 0.000 0.459 211 A N 1.291 124.179 122.820 0.113 0.000 1.930 211 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 211 A C 2.116 179.727 177.584 0.045 0.000 1.175 211 A CA 1.352 53.453 52.037 0.107 0.000 0.627 211 A CB -0.512 18.562 19.000 0.123 0.000 0.815 211 A HN 0.496 nan 8.150 nan 0.000 0.443 212 M N 0.219 119.809 119.600 -0.018 0.000 2.193 212 M HA -0.085 4.395 4.480 -0.000 0.000 0.265 212 M C 1.983 178.193 176.300 -0.150 0.000 1.071 212 M CA 1.503 56.720 55.300 -0.138 0.000 1.140 212 M CB -0.581 31.919 32.600 -0.168 0.000 1.369 212 M HN 0.657 nan 8.290 nan 0.000 0.423 213 N N 1.506 120.062 118.700 -0.239 0.000 2.142 213 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 213 N C 1.850 177.272 175.510 -0.146 0.000 1.023 213 N CA 1.945 54.776 53.050 -0.366 0.000 0.852 213 N CB -1.500 36.441 38.487 -0.909 0.000 0.998 213 N HN 0.623 nan 8.380 nan 0.000 0.424 214 C N -0.877 118.447 119.300 0.040 0.000 2.411 214 C HA 0.147 4.606 4.460 -0.000 0.000 0.279 214 C C 2.753 177.747 174.990 0.007 0.000 1.288 214 C CA 1.449 60.511 59.018 0.073 0.000 1.764 214 C CB -1.534 26.259 27.740 0.088 0.000 1.974 214 C HN 0.653 nan 8.230 nan 0.000 0.498 215 K N -0.178 120.219 120.400 -0.005 0.000 2.116 215 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 215 K C 2.055 178.641 176.600 -0.023 0.000 1.052 215 K CA 1.481 57.768 56.287 0.000 0.000 0.952 215 K CB -0.697 31.816 32.500 0.022 0.000 0.729 215 K HN 0.738 nan 8.250 nan 0.000 0.446 216 Q N -0.702 119.057 119.800 -0.067 0.000 2.250 216 Q HA 0.234 4.574 4.340 -0.000 0.000 0.200 216 Q C 1.773 177.712 176.000 -0.101 0.000 0.941 216 Q CA 0.924 56.681 55.803 -0.078 0.000 0.872 216 Q CB 0.540 29.221 28.738 -0.096 0.000 0.965 216 Q HN 0.558 nan 8.270 nan 0.000 0.480 217 L N -1.031 120.096 121.223 -0.159 0.000 2.966 217 L HA 0.346 4.686 4.340 -0.000 0.000 0.262 217 L C 0.599 177.473 176.870 0.007 0.000 1.165 217 L CA 0.099 54.841 54.840 -0.164 0.000 0.978 217 L CB 0.887 42.626 42.059 -0.535 0.000 1.337 217 L HN 0.162 nan 8.230 nan 0.000 0.563 218 G N 0.637 109.459 108.800 0.037 0.000 2.707 218 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.686 218 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.686 218 G C -0.135 174.874 174.900 0.182 0.000 1.315 218 G CA -0.060 45.100 45.100 0.100 0.000 0.832 218 G HN 0.251 nan 8.290 nan 0.000 0.573 219 N N -0.614 118.148 118.700 0.103 0.000 2.381 219 N HA -0.064 4.676 4.740 -0.000 0.000 0.182 219 N C 0.600 176.325 175.510 0.358 0.000 1.025 219 N CA 1.192 54.292 53.050 0.083 0.000 0.888 219 N CB 0.056 38.452 38.487 -0.153 0.000 0.965 219 N HN 0.629 nan 8.380 nan 0.000 0.438 220 H N 0.044 119.243 119.070 0.215 0.000 2.727 220 H HA 0.324 4.880 4.556 -0.000 0.000 0.330 220 H C -1.283 174.176 175.328 0.220 0.000 0.986 220 H CA -1.379 54.761 56.048 0.153 0.000 1.251 220 H CB 0.145 29.957 29.762 0.082 0.000 1.493 220 H HN -0.041 nan 8.280 nan 0.000 0.515 221 F N 1.427 121.358 119.950 -0.032 0.000 2.640 221 F HA 0.463 4.990 4.527 -0.000 0.000 0.324 221 F C 0.569 176.258 175.800 -0.185 0.000 1.077 221 F CA -1.020 56.889 58.000 -0.151 0.000 0.965 221 F CB 0.823 39.784 39.000 -0.066 0.000 1.351 221 F HN 0.249 nan 8.300 nan 0.000 0.487 222 D N 0.876 121.357 120.400 0.135 0.000 2.075 222 D HA 0.033 4.673 4.640 -0.000 0.000 0.196 222 D C 0.419 176.818 176.300 0.164 0.000 0.985 222 D CA 2.038 56.126 54.000 0.146 0.000 0.834 222 D CB 0.260 41.210 40.800 0.250 0.000 0.987 222 D HN 0.334 nan 8.370 nan 0.000 0.452 223 I N -0.538 120.127 120.570 0.158 0.000 2.498 223 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 223 I C -0.594 175.518 176.117 -0.009 0.000 1.032 223 I CA -0.635 60.687 61.300 0.036 0.000 1.073 223 I CB 2.430 40.422 38.000 -0.013 0.000 1.251 223 I HN -0.076 nan 8.210 nan 0.000 0.426 224 H N 3.957 122.785 119.070 -0.403 0.000 2.589 224 H HA 0.675 5.231 4.556 -0.000 0.000 0.335 224 H C -0.288 174.809 175.328 -0.384 0.000 1.019 224 H CA -0.439 55.324 56.048 -0.475 0.000 1.213 224 H CB 1.505 30.477 29.762 -1.317 0.000 1.472 224 H HN 0.745 nan 8.280 nan 0.000 0.508 225 G N 2.109 110.780 108.800 -0.215 0.000 2.735 225 G HA2 0.700 4.660 3.960 -0.000 0.000 0.301 225 G HA3 0.700 4.660 3.960 -0.000 0.000 0.301 225 G C -0.593 174.151 174.900 -0.260 0.000 1.279 225 G CA -0.474 44.337 45.100 -0.481 0.000 1.019 225 G HN 0.960 nan 8.290 nan 0.000 0.497 226 G N -2.324 106.341 108.800 -0.225 0.000 2.356 226 G HA2 0.552 4.512 3.960 -0.000 0.000 0.300 226 G HA3 0.552 4.512 3.960 -0.000 0.000 0.300 226 G C -0.099 174.988 174.900 0.312 0.000 1.331 226 G CA 0.122 45.304 45.100 0.138 0.000 0.905 226 G HN 1.360 nan 8.290 nan 0.000 0.587 227 G N -0.900 108.049 108.800 0.247 0.000 2.572 227 G HA2 0.540 4.500 3.960 -0.000 0.000 0.261 227 G HA3 0.540 4.500 3.960 -0.000 0.000 0.261 227 G C 1.488 176.597 174.900 0.348 0.000 1.197 227 G CA 1.124 46.373 45.100 0.249 0.000 0.870 227 G HN 1.861 nan 8.290 nan 0.000 0.548 228 S N -0.301 115.570 115.700 0.285 0.000 2.419 228 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 228 S C 1.684 176.372 174.600 0.147 0.000 1.016 228 S CA 1.667 60.011 58.200 0.241 0.000 0.974 228 S CB -0.227 63.049 63.200 0.127 0.000 0.786 228 S HN 0.734 nan 8.310 nan 0.000 0.492 229 D N 1.891 122.369 120.400 0.130 0.000 2.310 229 D HA -0.096 4.544 4.640 -0.000 0.000 0.212 229 D C 1.762 178.092 176.300 0.051 0.000 0.965 229 D CA 0.617 54.667 54.000 0.085 0.000 0.879 229 D CB -0.421 40.437 40.800 0.098 0.000 0.921 229 D HN 0.492 nan 8.370 nan 0.000 0.510 230 L N -0.353 120.900 121.223 0.049 0.000 2.509 230 L HA 0.137 4.477 4.340 -0.000 0.000 0.222 230 L C 2.641 179.347 176.870 -0.273 0.000 1.123 230 L CA -0.068 54.697 54.840 -0.125 0.000 0.856 230 L CB -0.307 41.616 42.059 -0.226 0.000 0.985 230 L HN -0.008 nan 8.230 nan 0.000 0.456 231 M N 0.168 119.752 119.600 -0.026 0.000 2.082 231 M HA -0.229 4.251 4.480 -0.000 0.000 0.258 231 M C 0.376 176.653 176.300 -0.038 0.000 1.071 231 M CA 1.997 57.290 55.300 -0.011 0.000 1.103 231 M CB 0.122 32.562 32.600 -0.266 0.000 1.307 231 M HN 0.108 nan 8.290 nan 0.000 0.409 232 F N 0.674 120.516 119.950 -0.179 0.000 2.467 232 F HA 0.478 5.005 4.527 -0.000 0.000 0.336 232 F C -2.300 173.399 175.800 -0.169 0.000 1.123 232 F CA -1.357 56.521 58.000 -0.203 0.000 0.964 232 F CB 1.724 40.616 39.000 -0.179 0.000 1.136 232 F HN 0.188 nan 8.300 nan 0.000 0.447 233 P HA -0.211 nan 4.420 nan 0.000 0.535 233 P C 0.236 177.009 177.300 -0.878 0.000 0.854 233 P CA 1.383 63.826 63.100 -1.094 0.000 2.509 233 P CB -0.720 30.580 31.700 -0.666 0.000 1.141 234 H N -0.461 118.225 119.070 -0.640 0.000 2.385 234 H HA -0.228 4.328 4.556 -0.000 0.000 0.291 234 H C 1.882 177.066 175.328 -0.240 0.000 1.073 234 H CA 2.920 58.730 56.048 -0.396 0.000 1.142 234 H CB -0.958 28.737 29.762 -0.112 0.000 1.377 234 H HN 0.349 nan 8.280 nan 0.000 0.567 235 H N -0.398 118.477 119.070 -0.326 0.000 2.387 235 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 235 H C 2.381 177.426 175.328 -0.471 0.000 1.099 235 H CA 1.454 57.271 56.048 -0.384 0.000 1.315 235 H CB -0.477 29.096 29.762 -0.315 0.000 1.380 235 H HN 0.480 nan 8.280 nan 0.000 0.513 236 E N 0.802 120.806 120.200 -0.327 0.000 2.077 236 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 236 E C 1.812 178.173 176.600 -0.397 0.000 0.989 236 E CA 1.103 57.280 56.400 -0.373 0.000 0.800 236 E CB 0.005 29.538 29.700 -0.278 0.000 0.746 236 E HN 0.308 nan 8.360 nan 0.000 0.452 237 N N 0.461 118.830 118.700 -0.552 0.000 2.309 237 N HA -0.106 4.634 4.740 -0.000 0.000 0.182 237 N C 1.422 176.701 175.510 -0.385 0.000 1.018 237 N CA 0.910 53.563 53.050 -0.662 0.000 0.876 237 N CB -0.099 37.514 38.487 -1.457 0.000 0.972 237 N HN 0.328 nan 8.380 nan 0.000 0.434 238 E N 0.527 120.555 120.200 -0.287 0.000 2.051 238 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 238 E C 1.913 178.459 176.600 -0.090 0.000 0.991 238 E CA 0.674 57.026 56.400 -0.080 0.000 0.799 238 E CB -0.095 29.674 29.700 0.114 0.000 0.748 238 E HN 0.328 nan 8.360 nan 0.000 0.449 239 I N 1.241 121.800 120.570 -0.018 0.000 2.127 239 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 239 I C 2.628 178.682 176.117 -0.106 0.000 1.075 239 I CA 1.091 62.402 61.300 0.019 0.000 1.334 239 I CB -0.443 37.562 38.000 0.009 0.000 1.040 239 I HN 0.090 nan 8.210 nan 0.000 0.405 240 A N 0.492 123.247 122.820 -0.109 0.000 1.859 240 A HA -0.327 3.993 4.320 -0.000 0.000 0.217 240 A C 2.248 179.743 177.584 -0.148 0.000 1.198 240 A CA 2.197 54.177 52.037 -0.095 0.000 0.629 240 A CB -0.905 17.991 19.000 -0.172 0.000 0.830 240 A HN 0.525 nan 8.150 nan 0.000 0.446 241 Q N -0.560 119.116 119.800 -0.207 0.000 2.050 241 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 241 Q C 2.520 178.423 176.000 -0.161 0.000 0.980 241 Q CA 1.849 57.618 55.803 -0.056 0.000 0.840 241 Q CB -0.260 28.478 28.738 -0.000 0.000 0.898 241 Q HN 0.647 nan 8.270 nan 0.000 0.424 242 S N 0.498 115.996 115.700 -0.336 0.000 2.345 242 S HA -0.131 4.339 4.470 -0.000 0.000 0.219 242 S C 2.278 176.654 174.600 -0.375 0.000 1.031 242 S CA 1.677 59.569 58.200 -0.513 0.000 0.984 242 S CB -0.494 61.996 63.200 -1.184 0.000 0.874 242 S HN 0.653 nan 8.310 nan 0.000 0.451 243 T N -0.765 113.643 114.554 -0.243 0.000 2.915 243 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 243 T C 1.861 176.501 174.700 -0.101 0.000 1.071 243 T CA 1.214 63.260 62.100 -0.089 0.000 1.132 243 T CB -0.883 67.976 68.868 -0.014 0.000 0.878 243 T HN 0.392 nan 8.240 nan 0.000 0.479 244 C N 1.223 120.431 119.300 -0.154 0.000 2.514 244 C HA 0.616 5.075 4.460 -0.000 0.000 0.271 244 C C 3.167 178.075 174.990 -0.138 0.000 1.399 244 C CA -0.013 58.843 59.018 -0.270 0.000 1.765 244 C CB -1.272 26.146 27.740 -0.537 0.000 1.893 244 C HN 0.758 nan 8.230 nan 0.000 0.531 245 A N -0.876 121.816 122.820 -0.213 0.000 2.095 245 A HA 0.165 4.485 4.320 -0.000 0.000 0.212 245 A C 0.546 177.985 177.584 -0.242 0.000 1.162 245 A CA 0.792 52.677 52.037 -0.253 0.000 0.753 245 A CB -0.153 18.602 19.000 -0.407 0.000 0.840 245 A HN 0.650 nan 8.150 nan 0.000 0.468 246 H N -1.271 117.820 119.070 0.035 0.000 2.771 246 H HA 0.547 5.103 4.556 -0.000 0.000 0.367 246 H C -0.395 174.957 175.328 0.040 0.000 1.172 246 H CA -0.431 55.643 56.048 0.044 0.000 1.186 246 H CB 0.446 30.237 29.762 0.048 0.000 1.790 246 H HN 0.270 nan 8.280 nan 0.000 0.556 247 D N -0.875 119.634 120.400 0.180 0.000 2.340 247 D HA 0.523 5.163 4.640 -0.000 0.000 0.251 247 D C 0.981 177.335 176.300 0.090 0.000 1.080 247 D CA 0.123 54.188 54.000 0.108 0.000 0.971 247 D CB 0.863 41.711 40.800 0.080 0.000 1.137 247 D HN 0.795 nan 8.370 nan 0.000 0.475 248 G N -0.582 108.244 108.800 0.044 0.000 2.568 248 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.222 248 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.222 248 G C -0.093 174.790 174.900 -0.028 0.000 1.321 248 G CA -0.020 45.076 45.100 -0.007 0.000 0.893 248 G HN 0.910 nan 8.290 nan 0.000 0.569 249 Q N -0.475 119.222 119.800 -0.171 0.000 2.261 249 Q HA 0.526 4.866 4.340 -0.000 0.000 0.252 249 Q C 0.559 176.495 176.000 -0.106 0.000 0.915 249 Q CA -0.370 55.228 55.803 -0.342 0.000 0.915 249 Q CB 1.608 29.749 28.738 -0.996 0.000 1.204 249 Q HN 0.598 nan 8.270 nan 0.000 0.421 250 Y N 2.524 122.754 120.300 -0.117 0.000 2.380 250 Y HA 0.259 4.809 4.550 -0.000 0.000 0.255 250 Y C 0.044 175.873 175.900 -0.119 0.000 1.051 250 Y CA -0.155 57.938 58.100 -0.011 0.000 1.097 250 Y CB 0.768 39.255 38.460 0.045 0.000 1.034 250 Y HN 0.345 nan 8.280 nan 0.000 0.479 251 V N 1.936 121.585 119.914 -0.442 0.000 2.656 251 V HA 0.186 4.306 4.120 -0.000 0.000 0.307 251 V C -0.379 175.514 176.094 -0.334 0.000 1.051 251 V CA -0.764 61.045 62.300 -0.819 0.000 0.893 251 V CB 1.705 32.616 31.823 -1.521 0.000 0.999 251 V HN 0.485 nan 8.190 nan 0.000 0.426 252 N N 2.067 120.619 118.700 -0.245 0.000 2.305 252 N HA 0.061 4.801 4.740 -0.000 0.000 0.179 252 N C -0.482 174.821 175.510 -0.345 0.000 1.019 252 N CA 1.187 54.115 53.050 -0.203 0.000 0.869 252 N CB 0.092 38.496 38.487 -0.138 0.000 1.000 252 N HN 0.646 nan 8.380 nan 0.000 0.431 253 Y N -1.114 119.121 120.300 -0.108 0.000 2.338 253 Y HA 0.353 4.903 4.550 -0.000 0.000 0.333 253 Y C -0.831 175.011 175.900 -0.096 0.000 0.968 253 Y CA -1.104 57.005 58.100 0.016 0.000 1.123 253 Y CB 0.692 39.235 38.460 0.139 0.000 1.165 253 Y HN -0.106 nan 8.280 nan 0.000 0.452 254 W N 4.828 126.244 121.300 0.193 0.000 2.433 254 W HA 0.734 5.394 4.660 -0.000 0.000 0.315 254 W C -0.661 176.028 176.519 0.283 0.000 1.087 254 W CA -0.575 56.865 57.345 0.159 0.000 1.205 254 W CB 1.297 30.851 29.460 0.158 0.000 1.288 254 W HN 0.292 nan 8.180 nan 0.000 0.504 255 M N 4.327 124.175 119.600 0.413 0.000 2.326 255 M HA 0.353 4.833 4.480 -0.000 0.000 0.306 255 M C -0.945 175.577 176.300 0.370 0.000 1.054 255 M CA -0.588 55.017 55.300 0.509 0.000 0.922 255 M CB 1.967 34.874 32.600 0.510 0.000 1.632 255 M HN 0.324 nan 8.290 nan 0.000 0.436 256 H N 1.113 120.538 119.070 0.591 0.000 2.609 256 H HA 0.400 4.956 4.556 -0.000 0.000 0.344 256 H C -0.676 174.870 175.328 0.364 0.000 1.040 256 H CA -0.626 55.711 56.048 0.483 0.000 1.216 256 H CB 1.903 31.882 29.762 0.360 0.000 1.529 256 H HN 0.729 nan 8.280 nan 0.000 0.519 257 S N 2.043 117.997 115.700 0.423 0.000 2.584 257 S HA 0.432 4.902 4.470 -0.000 0.000 0.273 257 S C 0.938 175.612 174.600 0.123 0.000 1.311 257 S CA -0.686 57.652 58.200 0.231 0.000 1.034 257 S CB 1.728 65.009 63.200 0.136 0.000 0.939 257 S HN 0.697 nan 8.310 nan 0.000 0.513 258 G N 1.763 110.568 108.800 0.009 0.000 2.651 258 G HA2 0.445 4.405 3.960 -0.000 0.000 0.260 258 G HA3 0.445 4.405 3.960 -0.000 0.000 0.260 258 G C -0.035 174.873 174.900 0.013 0.000 1.216 258 G CA -0.824 44.273 45.100 -0.006 0.000 0.913 258 G HN 0.612 nan 8.290 nan 0.000 0.535 259 M N -0.647 118.962 119.600 0.015 0.000 2.371 259 M HA 0.334 4.814 4.480 -0.000 0.000 0.301 259 M C -0.094 176.217 176.300 0.018 0.000 1.173 259 M CA -0.622 54.693 55.300 0.026 0.000 1.020 259 M CB 1.505 34.122 32.600 0.028 0.000 1.490 259 M HN 0.082 nan 8.290 nan 0.000 0.485 260 V N 3.021 122.952 119.914 0.028 0.000 2.394 260 V HA 0.398 4.518 4.120 -0.000 0.000 0.282 260 V C 0.144 176.274 176.094 0.060 0.000 1.031 260 V CA -0.613 61.722 62.300 0.059 0.000 0.881 260 V CB 1.372 33.241 31.823 0.078 0.000 0.982 260 V HN 0.702 nan 8.190 nan 0.000 0.451 261 M N 4.501 124.162 119.600 0.101 0.000 2.537 261 M HA 0.571 5.051 4.480 -0.000 0.000 0.324 261 M C -0.711 175.688 176.300 0.165 0.000 1.187 261 M CA -0.732 54.627 55.300 0.098 0.000 0.993 261 M CB 1.860 34.507 32.600 0.079 0.000 1.666 261 M HN 0.309 nan 8.290 nan 0.000 0.461 262 V N 1.952 121.956 119.914 0.150 0.000 2.349 262 V HA 0.477 4.597 4.120 -0.000 0.000 0.284 262 V C 0.663 176.860 176.094 0.172 0.000 1.014 262 V CA 1.006 63.442 62.300 0.227 0.000 0.826 262 V CB 0.312 32.300 31.823 0.275 0.000 1.009 262 V HN 1.094 nan 8.190 nan 0.000 0.431 263 D N 2.945 123.440 120.400 0.159 0.000 3.884 263 D HA -0.295 4.345 4.640 -0.000 0.000 0.205 263 D C 1.323 177.672 176.300 0.081 0.000 1.191 263 D CA 2.264 56.328 54.000 0.107 0.000 2.350 263 D CB -1.019 39.843 40.800 0.104 0.000 1.204 263 D HN 1.497 nan 8.370 nan 0.000 0.432 264 R N -1.538 119.008 120.500 0.077 0.000 2.208 264 R HA 0.654 4.994 4.340 -0.000 0.000 0.131 264 R C 0.850 177.176 176.300 0.044 0.000 0.610 264 R CA 1.839 57.972 56.100 0.055 0.000 1.080 264 R CB -1.010 29.315 30.300 0.042 0.000 1.294 264 R HN 2.266 nan 8.270 nan 0.000 0.476 265 E N 1.195 121.423 120.200 0.046 0.000 2.158 265 E HA 0.692 5.041 4.350 -0.000 0.000 0.271 265 E C 0.261 176.883 176.600 0.037 0.000 0.911 265 E CA -0.126 56.296 56.400 0.037 0.000 0.767 265 E CB 0.844 30.564 29.700 0.034 0.000 1.120 265 E HN 1.397 nan 8.360 nan 0.000 0.405 266 K N 1.989 122.405 120.400 0.026 0.000 2.604 266 K HA 0.146 4.466 4.320 -0.000 0.000 0.277 266 K C 0.648 177.258 176.600 0.016 0.000 0.966 266 K CA 0.864 57.161 56.287 0.017 0.000 0.991 266 K CB -0.436 32.072 32.500 0.013 0.000 0.865 266 K HN 0.734 nan 8.250 nan 0.000 0.511 267 M N 1.653 121.252 119.600 -0.002 0.000 2.146 267 M HA 0.458 4.938 4.480 -0.000 0.000 0.357 267 M C 0.496 176.861 176.300 0.109 0.000 1.261 267 M CA 0.235 55.543 55.300 0.014 0.000 1.106 267 M CB 0.730 33.256 32.600 -0.123 0.000 1.612 267 M HN 0.913 nan 8.290 nan 0.000 0.470 268 S N 1.588 117.349 115.700 0.101 0.000 2.566 268 S HA 0.560 5.030 4.470 -0.000 0.000 0.273 268 S C 0.518 175.089 174.600 -0.049 0.000 1.157 268 S CA -0.409 57.805 58.200 0.022 0.000 0.938 268 S CB 1.123 64.318 63.200 -0.009 0.000 1.087 268 S HN 0.659 nan 8.310 nan 0.000 0.474 269 K N 0.868 121.148 120.400 -0.199 0.000 2.147 269 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 269 K C 2.308 178.839 176.600 -0.114 0.000 1.049 269 K CA 2.482 58.641 56.287 -0.213 0.000 0.936 269 K CB -1.251 31.059 32.500 -0.316 0.000 0.722 269 K HN 1.592 nan 8.250 nan 0.000 0.446 270 S N -0.035 115.610 115.700 -0.091 0.000 2.419 270 S HA -0.036 4.433 4.470 -0.000 0.000 0.233 270 S C 1.680 176.258 174.600 -0.037 0.000 1.016 270 S CA 1.348 59.515 58.200 -0.055 0.000 0.974 270 S CB -0.027 63.147 63.200 -0.043 0.000 0.786 270 S HN 0.282 nan 8.310 nan 0.000 0.492 271 L N 0.971 122.173 121.223 -0.034 0.000 2.616 271 L HA 0.464 4.804 4.340 -0.000 0.000 0.229 271 L C 1.728 178.584 176.870 -0.024 0.000 1.110 271 L CA 0.659 55.488 54.840 -0.018 0.000 0.884 271 L CB -0.602 41.455 42.059 -0.004 0.000 1.115 271 L HN 0.543 nan 8.230 nan 0.000 0.481 272 G N 1.138 109.906 108.800 -0.053 0.000 2.160 272 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.251 272 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.251 272 G C 0.420 175.238 174.900 -0.137 0.000 1.008 272 G CA 0.621 45.676 45.100 -0.075 0.000 0.724 272 G HN 0.528 nan 8.290 nan 0.000 0.514 273 N N -0.795 117.801 118.700 -0.173 0.000 2.291 273 N HA 0.367 5.107 4.740 -0.000 0.000 0.244 273 N C -0.159 175.059 175.510 -0.486 0.000 1.216 273 N CA -0.872 52.046 53.050 -0.221 0.000 0.879 273 N CB 0.170 38.664 38.487 0.012 0.000 1.167 273 N HN 0.369 nan 8.380 nan 0.000 0.515 274 F N 1.313 120.789 119.950 -0.791 0.000 2.427 274 F HA 0.626 5.153 4.527 -0.000 0.000 0.346 274 F C -1.294 173.991 175.800 -0.858 0.000 1.120 274 F CA -1.108 56.515 58.000 -0.629 0.000 1.033 274 F CB 0.618 39.413 39.000 -0.342 0.000 1.126 274 F HN -0.172 nan 8.300 nan 0.000 0.462 275 F N 2.871 122.493 119.950 -0.547 0.000 2.565 275 F HA 0.472 4.999 4.527 -0.000 0.000 0.313 275 F C 0.236 175.789 175.800 -0.413 0.000 1.091 275 F CA -0.943 56.863 58.000 -0.323 0.000 0.915 275 F CB 2.024 40.828 39.000 -0.327 0.000 1.208 275 F HN 0.482 nan 8.300 nan 0.000 0.453 276 T N -1.742 112.861 114.554 0.082 0.000 2.881 276 T HA 0.378 4.728 4.350 -0.000 0.000 0.278 276 T C 0.962 175.737 174.700 0.126 0.000 0.982 276 T CA -0.716 61.455 62.100 0.117 0.000 0.989 276 T CB 1.427 70.419 68.868 0.208 0.000 1.058 276 T HN 0.329 nan 8.240 nan 0.000 0.529 277 V N 1.377 121.380 119.914 0.148 0.000 2.343 277 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 277 V C 3.085 179.269 176.094 0.150 0.000 1.051 277 V CA 1.496 63.892 62.300 0.159 0.000 1.036 277 V CB -0.861 31.081 31.823 0.197 0.000 0.654 277 V HN 0.762 nan 8.190 nan 0.000 0.451 278 R N 0.288 120.873 120.500 0.141 0.000 2.094 278 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 278 R C 2.049 178.422 176.300 0.122 0.000 1.137 278 R CA 1.951 58.124 56.100 0.121 0.000 0.943 278 R CB -1.110 29.255 30.300 0.108 0.000 0.850 278 R HN 0.561 nan 8.270 nan 0.000 0.433 279 D N 0.306 120.793 120.400 0.145 0.000 2.106 279 D HA -0.135 4.505 4.640 -0.000 0.000 0.191 279 D C 2.065 178.442 176.300 0.128 0.000 0.997 279 D CA 1.249 55.347 54.000 0.163 0.000 0.834 279 D CB -0.364 40.596 40.800 0.267 0.000 0.956 279 D HN 0.023 nan 8.370 nan 0.000 0.448 280 V N 1.133 121.123 119.914 0.126 0.000 2.407 280 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 280 V C 2.575 178.776 176.094 0.179 0.000 1.055 280 V CA 0.994 63.384 62.300 0.150 0.000 1.049 280 V CB -0.440 31.482 31.823 0.164 0.000 0.662 280 V HN 0.204 nan 8.190 nan 0.000 0.455 281 L N 0.246 121.558 121.223 0.148 0.000 2.456 281 L HA -0.118 4.222 4.340 -0.000 0.000 0.224 281 L C 2.699 179.610 176.870 0.068 0.000 1.148 281 L CA 1.436 56.354 54.840 0.130 0.000 0.825 281 L CB -0.654 41.480 42.059 0.125 0.000 0.937 281 L HN 0.464 nan 8.230 nan 0.000 0.450 282 K N -1.184 119.239 120.400 0.038 0.000 2.418 282 K HA -0.046 4.274 4.320 -0.000 0.000 0.195 282 K C 1.623 178.169 176.600 -0.091 0.000 1.035 282 K CA 1.243 57.526 56.287 -0.007 0.000 1.003 282 K CB -1.200 31.307 32.500 0.011 0.000 0.793 282 K HN 0.527 nan 8.250 nan 0.000 0.494 283 Y N -1.799 118.395 120.300 -0.177 0.000 2.483 283 Y HA 0.544 5.093 4.550 -0.000 0.000 0.258 283 Y C 0.536 175.982 175.900 -0.756 0.000 1.083 283 Y CA -0.615 57.193 58.100 -0.486 0.000 1.283 283 Y CB 0.372 38.444 38.460 -0.646 0.000 1.178 283 Y HN 0.298 nan 8.280 nan 0.000 0.515 284 Y N 0.956 121.263 120.300 0.012 0.000 2.524 284 Y HA 0.447 4.997 4.550 -0.000 0.000 0.347 284 Y C -0.495 175.434 175.900 0.048 0.000 1.005 284 Y CA -2.054 56.057 58.100 0.018 0.000 1.025 284 Y CB 1.302 39.775 38.460 0.022 0.000 1.275 284 Y HN 0.431 nan 8.280 nan 0.000 0.460 285 D N 0.405 120.931 120.400 0.209 0.000 2.382 285 D HA 0.303 4.943 4.640 -0.000 0.000 0.240 285 D C 0.999 177.428 176.300 0.216 0.000 1.146 285 D CA 0.048 54.147 54.000 0.165 0.000 0.897 285 D CB 1.422 42.300 40.800 0.129 0.000 1.197 285 D HN 0.671 nan 8.370 nan 0.000 0.432 286 A N 1.561 124.491 122.820 0.183 0.000 1.986 286 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 286 A C 2.051 179.757 177.584 0.204 0.000 1.171 286 A CA 1.941 54.089 52.037 0.184 0.000 0.640 286 A CB -0.905 18.185 19.000 0.150 0.000 0.811 286 A HN 0.851 nan 8.150 nan 0.000 0.451 287 E N -1.251 119.088 120.200 0.231 0.000 2.158 287 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 287 E C 1.869 178.622 176.600 0.255 0.000 0.982 287 E CA 1.194 57.726 56.400 0.220 0.000 0.823 287 E CB -0.050 29.764 29.700 0.190 0.000 0.766 287 E HN 0.519 nan 8.360 nan 0.000 0.468 288 T N 0.192 114.924 114.554 0.297 0.000 2.788 288 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 288 T C 1.816 176.689 174.700 0.289 0.000 1.044 288 T CA 1.241 63.505 62.100 0.274 0.000 1.139 288 T CB -0.062 68.953 68.868 0.244 0.000 0.867 288 T HN 0.026 nan 8.240 nan 0.000 0.454 289 V N 1.406 121.482 119.914 0.271 0.000 2.358 289 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 289 V C 2.573 178.858 176.094 0.319 0.000 1.047 289 V CA 1.662 64.144 62.300 0.303 0.000 1.035 289 V CB -0.601 31.387 31.823 0.277 0.000 0.658 289 V HN 0.356 nan 8.190 nan 0.000 0.452 290 R N -1.005 119.645 120.500 0.251 0.000 2.081 290 R HA -0.228 4.112 4.340 -0.000 0.000 0.235 290 R C 2.374 178.799 176.300 0.209 0.000 1.131 290 R CA 2.032 58.246 56.100 0.189 0.000 0.960 290 R CB -0.459 29.933 30.300 0.154 0.000 0.856 290 R HN 0.596 nan 8.270 nan 0.000 0.436 291 Y N 0.323 120.717 120.300 0.157 0.000 2.145 291 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 291 Y C 1.940 177.991 175.900 0.252 0.000 1.145 291 Y CA 2.136 60.345 58.100 0.182 0.000 1.148 291 Y CB -0.534 37.979 38.460 0.089 0.000 0.981 291 Y HN 0.168 nan 8.280 nan 0.000 0.507 292 F N 0.336 120.442 119.950 0.260 0.000 2.134 292 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 292 F C 1.775 177.606 175.800 0.051 0.000 1.097 292 F CA 1.616 59.698 58.000 0.137 0.000 1.264 292 F CB -0.771 38.270 39.000 0.068 0.000 1.001 292 F HN 0.032 nan 8.300 nan 0.000 0.479 293 L N -0.211 120.878 121.223 -0.223 0.000 2.349 293 L HA -0.204 4.136 4.340 -0.000 0.000 0.220 293 L C 1.941 178.606 176.870 -0.342 0.000 1.130 293 L CA 1.221 55.854 54.840 -0.345 0.000 0.791 293 L CB -0.535 41.488 42.059 -0.060 0.000 0.918 293 L HN 0.321 nan 8.230 nan 0.000 0.444 294 M N -1.817 117.617 119.600 -0.277 0.000 2.333 294 M HA 0.037 4.517 4.480 -0.000 0.000 0.257 294 M C 2.042 178.031 176.300 -0.519 0.000 1.078 294 M CA 0.174 55.274 55.300 -0.334 0.000 1.005 294 M CB 0.386 32.847 32.600 -0.232 0.000 1.444 294 M HN 0.175 nan 8.290 nan 0.000 0.496 295 S N 0.007 115.443 115.700 -0.439 0.000 2.500 295 S HA 0.041 4.511 4.470 -0.000 0.000 0.239 295 S C 0.981 175.386 174.600 -0.325 0.000 0.989 295 S CA 0.546 58.521 58.200 -0.376 0.000 0.951 295 S CB -0.562 62.582 63.200 -0.093 0.000 0.759 295 S HN 0.424 nan 8.310 nan 0.000 0.523 296 G N -0.241 108.364 108.800 -0.326 0.000 2.481 296 G HA2 0.510 4.470 3.960 -0.000 0.000 0.315 296 G HA3 0.510 4.470 3.960 -0.000 0.000 0.315 296 G C -1.186 173.592 174.900 -0.203 0.000 1.231 296 G CA -0.993 43.976 45.100 -0.220 0.000 0.968 296 G HN 0.396 nan 8.290 nan 0.000 0.482 297 H N 0.496 119.434 119.070 -0.221 0.000 3.034 297 H HA -0.021 4.534 4.556 -0.000 0.000 0.324 297 H C 1.531 176.724 175.328 -0.225 0.000 1.015 297 H CA 0.528 56.451 56.048 -0.209 0.000 1.429 297 H CB 0.409 30.031 29.762 -0.234 0.000 1.429 297 H HN 0.577 nan 8.280 nan 0.000 0.585 298 Y N 3.228 123.087 120.300 -0.735 0.000 2.298 298 Y HA -0.240 4.310 4.550 -0.000 0.000 0.287 298 Y C 2.154 177.832 175.900 -0.370 0.000 1.164 298 Y CA 1.476 59.252 58.100 -0.539 0.000 1.229 298 Y CB -0.296 37.801 38.460 -0.605 0.000 0.977 298 Y HN 0.532 nan 8.280 nan 0.000 0.538 299 R N 1.384 121.195 120.500 -1.148 0.000 2.153 299 R HA 0.033 4.373 4.340 -0.000 0.000 0.218 299 R C 1.015 177.154 176.300 -0.270 0.000 1.072 299 R CA 0.665 56.366 56.100 -0.664 0.000 0.990 299 R CB -0.047 29.860 30.300 -0.654 0.000 0.889 299 R HN 0.558 nan 8.270 nan 0.000 0.452 300 S N -0.615 114.978 115.700 -0.178 0.000 2.707 300 S HA 0.202 4.672 4.470 -0.000 0.000 0.276 300 S C -0.207 174.337 174.600 -0.095 0.000 1.179 300 S CA -0.913 57.216 58.200 -0.119 0.000 0.992 300 S CB 1.212 64.357 63.200 -0.092 0.000 1.030 300 S HN 0.115 nan 8.310 nan 0.000 0.554 301 Q N 0.107 119.869 119.800 -0.063 0.000 2.314 301 Q HA 0.392 4.732 4.340 -0.000 0.000 0.258 301 Q C -1.000 174.980 176.000 -0.032 0.000 0.954 301 Q CA -0.429 55.353 55.803 -0.035 0.000 0.890 301 Q CB 0.924 29.654 28.738 -0.014 0.000 1.210 301 Q HN 0.568 nan 8.270 nan 0.000 0.410 302 L N 2.943 124.154 121.223 -0.019 0.000 2.307 302 L HA 0.334 4.674 4.340 -0.000 0.000 0.284 302 L C -0.858 176.081 176.870 0.114 0.000 1.023 302 L CA -0.327 54.505 54.840 -0.014 0.000 0.810 302 L CB 1.382 43.370 42.059 -0.118 0.000 1.231 302 L HN 0.483 nan 8.230 nan 0.000 0.423 303 N N 3.359 122.158 118.700 0.165 0.000 2.462 303 N HA 0.164 4.904 4.740 -0.000 0.000 0.242 303 N C -1.466 174.266 175.510 0.369 0.000 1.010 303 N CA -0.254 52.929 53.050 0.222 0.000 0.939 303 N CB 0.302 38.866 38.487 0.129 0.000 1.127 303 N HN 0.545 nan 8.380 nan 0.000 0.509 304 Y N 3.584 124.037 120.300 0.253 0.000 2.335 304 Y HA 0.413 4.963 4.550 -0.000 0.000 0.331 304 Y C -0.061 175.796 175.900 -0.072 0.000 1.094 304 Y CA 0.217 58.357 58.100 0.067 0.000 1.253 304 Y CB 0.434 38.932 38.460 0.063 0.000 1.203 304 Y HN 0.591 nan 8.280 nan 0.000 0.508 305 S N 1.875 117.152 115.700 -0.705 0.000 2.578 305 S HA 0.418 4.888 4.470 -0.000 0.000 0.272 305 S C 0.216 174.418 174.600 -0.663 0.000 1.145 305 S CA -0.357 57.573 58.200 -0.449 0.000 0.835 305 S CB 0.803 63.903 63.200 -0.167 0.000 1.104 305 S HN 0.792 nan 8.310 nan 0.000 0.458 306 E N 0.934 120.911 120.200 -0.371 0.000 2.085 306 E HA -0.063 4.286 4.350 -0.000 0.000 0.194 306 E C 2.150 178.598 176.600 -0.254 0.000 0.994 306 E CA 2.823 59.067 56.400 -0.259 0.000 0.801 306 E CB -1.978 27.681 29.700 -0.068 0.000 0.743 306 E HN 1.184 nan 8.360 nan 0.000 0.453 307 E N 1.289 121.377 120.200 -0.187 0.000 2.023 307 E HA -0.290 4.060 4.350 -0.000 0.000 0.196 307 E C 1.986 178.486 176.600 -0.167 0.000 1.003 307 E CA 1.587 57.907 56.400 -0.132 0.000 0.809 307 E CB -1.177 28.474 29.700 -0.081 0.000 0.755 307 E HN 0.820 nan 8.360 nan 0.000 0.449 308 N N -0.039 118.532 118.700 -0.216 0.000 2.166 308 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 308 N C 1.834 177.177 175.510 -0.279 0.000 1.019 308 N CA 1.017 53.970 53.050 -0.162 0.000 0.856 308 N CB -0.035 38.403 38.487 -0.081 0.000 0.993 308 N HN 0.212 nan 8.380 nan 0.000 0.426 309 L N 1.404 122.253 121.223 -0.623 0.000 2.217 309 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 309 L C 2.797 179.378 176.870 -0.483 0.000 1.107 309 L CA 1.310 55.670 54.840 -0.799 0.000 0.783 309 L CB -1.034 40.121 42.059 -1.507 0.000 0.919 309 L HN 0.287 nan 8.230 nan 0.000 0.442 310 K N -0.702 119.523 120.400 -0.292 0.000 2.103 310 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 310 K C 1.910 178.478 176.600 -0.054 0.000 1.052 310 K CA 0.740 56.968 56.287 -0.099 0.000 0.945 310 K CB -0.452 32.022 32.500 -0.045 0.000 0.722 310 K HN 0.281 nan 8.250 nan 0.000 0.443 311 Q N -0.184 119.585 119.800 -0.052 0.000 2.050 311 Q HA -0.001 4.339 4.340 -0.000 0.000 0.202 311 Q C 2.547 178.574 176.000 0.044 0.000 0.980 311 Q CA 1.713 57.522 55.803 0.009 0.000 0.840 311 Q CB -0.703 28.053 28.738 0.030 0.000 0.898 311 Q HN 0.610 nan 8.270 nan 0.000 0.424 312 A N 1.431 124.299 122.820 0.081 0.000 1.917 312 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 312 A C 2.220 179.777 177.584 -0.044 0.000 1.182 312 A CA 2.159 54.297 52.037 0.169 0.000 0.633 312 A CB -0.502 18.680 19.000 0.303 0.000 0.819 312 A HN 0.267 nan 8.150 nan 0.000 0.448 313 R N 0.055 120.557 120.500 0.003 0.000 2.081 313 R HA 0.004 4.344 4.340 -0.000 0.000 0.235 313 R C 2.122 178.461 176.300 0.065 0.000 1.131 313 R CA 2.012 58.154 56.100 0.070 0.000 0.960 313 R CB -0.853 29.496 30.300 0.081 0.000 0.856 313 R HN 0.381 nan 8.270 nan 0.000 0.436 314 A N 0.246 123.085 122.820 0.031 0.000 1.930 314 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 314 A C 2.372 179.984 177.584 0.047 0.000 1.175 314 A CA 1.555 53.619 52.037 0.045 0.000 0.627 314 A CB -0.973 18.047 19.000 0.034 0.000 0.815 314 A HN 0.501 nan 8.150 nan 0.000 0.443 315 A N -0.619 122.201 122.820 0.000 0.000 1.902 315 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 315 A C 2.061 179.568 177.584 -0.128 0.000 1.181 315 A CA 1.733 53.818 52.037 0.080 0.000 0.623 315 A CB -0.556 18.455 19.000 0.018 0.000 0.818 315 A HN 0.457 nan 8.150 nan 0.000 0.443 316 L N -0.052 120.944 121.223 -0.378 0.000 2.093 316 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 316 L C 2.207 179.024 176.870 -0.088 0.000 1.085 316 L CA 2.062 56.662 54.840 -0.400 0.000 0.755 316 L CB -0.831 41.011 42.059 -0.362 0.000 0.904 316 L HN 0.517 nan 8.230 nan 0.000 0.435 317 E N -1.112 119.177 120.200 0.149 0.000 2.110 317 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 317 E C 2.274 178.933 176.600 0.100 0.000 0.988 317 E CA 0.956 57.508 56.400 0.253 0.000 0.804 317 E CB 0.015 29.831 29.700 0.193 0.000 0.745 317 E HN 0.414 nan 8.360 nan 0.000 0.458 318 R N -0.002 120.514 120.500 0.026 0.000 2.115 318 R HA -0.056 4.284 4.340 -0.000 0.000 0.226 318 R C 2.365 178.563 176.300 -0.170 0.000 1.100 318 R CA 0.691 56.785 56.100 -0.011 0.000 0.980 318 R CB -0.112 30.257 30.300 0.115 0.000 0.875 318 R HN 0.214 nan 8.270 nan 0.000 0.445 319 L N -1.005 120.011 121.223 -0.346 0.000 2.044 319 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 319 L C 2.049 178.699 176.870 -0.367 0.000 1.075 319 L CA 1.362 55.897 54.840 -0.508 0.000 0.747 319 L CB -0.468 41.160 42.059 -0.718 0.000 0.903 319 L HN 0.149 nan 8.230 nan 0.000 0.435 320 Y N 0.033 120.184 120.300 -0.248 0.000 2.293 320 Y HA -0.223 4.327 4.550 -0.000 0.000 0.291 320 Y C 2.788 178.642 175.900 -0.076 0.000 1.137 320 Y CA 1.443 59.446 58.100 -0.161 0.000 1.202 320 Y CB -0.290 38.096 38.460 -0.124 0.000 0.990 320 Y HN 0.137 nan 8.280 nan 0.000 0.537 321 T N -0.398 114.209 114.554 0.088 0.000 2.788 321 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 321 T C 2.167 176.866 174.700 -0.001 0.000 1.044 321 T CA 1.153 63.284 62.100 0.051 0.000 1.139 321 T CB -0.471 68.419 68.868 0.037 0.000 0.867 321 T HN 0.459 nan 8.240 nan 0.000 0.454 322 A N 1.235 124.021 122.820 -0.057 0.000 1.933 322 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 322 A C 2.175 179.715 177.584 -0.073 0.000 1.175 322 A CA 1.132 53.119 52.037 -0.083 0.000 0.628 322 A CB -0.713 18.198 19.000 -0.147 0.000 0.814 322 A HN 0.503 nan 8.150 nan 0.000 0.444 323 L N -0.829 120.349 121.223 -0.075 0.000 2.478 323 L HA 0.007 4.346 4.340 -0.000 0.000 0.223 323 L C 1.900 178.774 176.870 0.006 0.000 1.140 323 L CA 0.140 54.950 54.840 -0.050 0.000 0.842 323 L CB -0.881 41.134 42.059 -0.073 0.000 0.953 323 L HN 0.490 nan 8.230 nan 0.000 0.452 324 R N 1.105 121.622 120.500 0.029 0.000 2.504 324 R HA 0.307 4.647 4.340 -0.000 0.000 0.291 324 R C 1.300 177.608 176.300 0.014 0.000 0.974 324 R CA 0.539 56.660 56.100 0.035 0.000 1.077 324 R CB -1.398 28.924 30.300 0.037 0.000 0.926 324 R HN 0.478 nan 8.270 nan 0.000 0.407 325 G N 1.438 110.246 108.800 0.014 0.000 2.176 325 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.252 325 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.252 325 G C 0.416 175.317 174.900 0.001 0.000 1.024 325 G CA 0.593 45.696 45.100 0.006 0.000 0.755 325 G HN 1.092 nan 8.290 nan 0.000 0.507 326 T N 0.072 114.626 114.554 0.000 0.000 2.895 326 T HA 0.481 4.831 4.350 -0.000 0.000 0.283 326 T C -0.508 174.189 174.700 -0.005 0.000 1.014 326 T CA -0.231 61.865 62.100 -0.008 0.000 1.037 326 T CB 1.501 70.357 68.868 -0.019 0.000 1.006 326 T HN 0.196 nan 8.240 nan 0.000 0.468 327 D N 2.202 122.598 120.400 -0.007 0.000 2.411 327 D HA 0.314 4.954 4.640 -0.000 0.000 0.225 327 D C 0.946 177.241 176.300 -0.009 0.000 1.156 327 D CA -0.340 53.657 54.000 -0.005 0.000 0.874 327 D CB 0.883 41.680 40.800 -0.004 0.000 1.034 327 D HN 0.613 nan 8.370 nan 0.000 0.502 328 K N 2.166 122.562 120.400 -0.007 0.000 2.519 328 K HA -0.094 4.226 4.320 -0.000 0.000 0.196 328 K C 1.691 178.284 176.600 -0.012 0.000 1.041 328 K CA 1.347 57.627 56.287 -0.011 0.000 0.954 328 K CB -0.618 31.879 32.500 -0.005 0.000 0.774 328 K HN 0.449 nan 8.250 nan 0.000 0.480 329 T N 0.133 114.681 114.554 -0.009 0.000 3.081 329 T HA 0.163 4.513 4.350 -0.000 0.000 0.255 329 T C 0.387 175.081 174.700 -0.011 0.000 1.113 329 T CA 0.259 62.353 62.100 -0.009 0.000 1.082 329 T CB -0.404 68.461 68.868 -0.005 0.000 0.939 329 T HN 0.229 nan 8.240 nan 0.000 0.506 330 V N 2.552 122.459 119.914 -0.012 0.000 2.614 330 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 330 V C 0.754 176.837 176.094 -0.019 0.000 1.049 330 V CA -1.072 61.221 62.300 -0.012 0.000 1.038 330 V CB 0.781 32.599 31.823 -0.008 0.000 0.980 330 V HN 0.445 nan 8.190 nan 0.000 0.481 331 A N 7.197 130.005 122.820 -0.019 0.000 2.445 331 A HA 0.542 4.862 4.320 -0.000 0.000 0.242 331 A C -2.319 175.241 177.584 -0.041 0.000 1.075 331 A CA -1.090 50.928 52.037 -0.032 0.000 0.777 331 A CB -0.247 18.738 19.000 -0.026 0.000 1.013 331 A HN 0.713 nan 8.150 nan 0.000 0.493 332 P HA 0.490 nan 4.420 nan 0.000 0.276 332 P C -0.580 176.665 177.300 -0.093 0.000 1.235 332 P CA 0.329 63.351 63.100 -0.130 0.000 0.772 332 P CB 1.261 32.770 31.700 -0.318 0.000 0.871 333 A N 2.018 124.877 122.820 0.064 0.000 2.605 333 A HA 0.661 4.980 4.320 -0.000 0.000 0.294 333 A C 0.605 178.334 177.584 0.242 0.000 1.062 333 A CA 0.029 52.154 52.037 0.147 0.000 0.682 333 A CB 0.847 19.887 19.000 0.066 0.000 1.278 333 A HN 0.711 nan 8.150 nan 0.000 0.410 334 G N -0.027 108.907 108.800 0.225 0.000 2.268 334 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.240 334 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.240 334 G C 1.343 176.312 174.900 0.116 0.000 1.010 334 G CA 1.059 46.249 45.100 0.151 0.000 0.618 334 G HN 2.237 nan 8.290 nan 0.000 0.516 335 G N 0.140 108.954 108.800 0.022 0.000 3.262 335 G HA2 0.435 4.395 3.960 -0.000 0.000 0.228 335 G HA3 0.435 4.395 3.960 -0.000 0.000 0.228 335 G C 0.991 175.679 174.900 -0.353 0.000 1.197 335 G CA 1.115 46.039 45.100 -0.294 0.000 0.819 335 G HN 0.461 nan 8.290 nan 0.000 0.531 336 E N 1.323 121.463 120.200 -0.100 0.000 2.114 336 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 336 E C 2.741 179.313 176.600 -0.047 0.000 1.008 336 E CA 1.519 57.919 56.400 0.000 0.000 0.810 336 E CB -0.284 29.449 29.700 0.055 0.000 0.739 336 E HN 0.381 nan 8.360 nan 0.000 0.456 337 A N -0.320 122.419 122.820 -0.136 0.000 1.933 337 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 337 A C 1.986 179.405 177.584 -0.275 0.000 1.175 337 A CA 1.193 53.086 52.037 -0.239 0.000 0.628 337 A CB -0.743 18.027 19.000 -0.384 0.000 0.814 337 A HN 0.257 nan 8.150 nan 0.000 0.444 338 F N -0.329 119.580 119.950 -0.068 0.000 2.163 338 F HA -0.066 4.460 4.527 -0.000 0.000 0.297 338 F C 2.337 178.156 175.800 0.032 0.000 1.094 338 F CA 1.465 59.444 58.000 -0.035 0.000 1.290 338 F CB -0.267 38.673 39.000 -0.100 0.000 1.017 338 F HN 0.328 nan 8.300 nan 0.000 0.483 339 E N 0.667 120.959 120.200 0.154 0.000 2.077 339 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 339 E C 2.336 179.099 176.600 0.273 0.000 0.989 339 E CA 1.054 57.602 56.400 0.247 0.000 0.800 339 E CB -0.166 29.697 29.700 0.273 0.000 0.746 339 E HN 0.322 nan 8.360 nan 0.000 0.452 340 A N 1.380 124.291 122.820 0.153 0.000 1.883 340 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 340 A C 2.186 179.850 177.584 0.134 0.000 1.186 340 A CA 1.669 53.776 52.037 0.117 0.000 0.624 340 A CB -0.525 18.500 19.000 0.041 0.000 0.822 340 A HN 0.190 nan 8.150 nan 0.000 0.444 341 R N -2.178 118.398 120.500 0.127 0.000 2.075 341 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 341 R C 2.052 178.461 176.300 0.182 0.000 1.126 341 R CA 1.482 57.658 56.100 0.126 0.000 0.963 341 R CB -0.584 29.785 30.300 0.115 0.000 0.858 341 R HN 0.601 nan 8.270 nan 0.000 0.435 342 F N 1.887 121.906 119.950 0.116 0.000 2.095 342 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 342 F C 2.139 178.006 175.800 0.111 0.000 1.104 342 F CA 1.374 59.442 58.000 0.114 0.000 1.232 342 F CB -0.159 38.933 39.000 0.152 0.000 0.987 342 F HN -0.130 nan 8.300 nan 0.000 0.475 343 I N 0.739 121.499 120.570 0.317 0.000 2.163 343 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 343 I C 2.453 178.614 176.117 0.072 0.000 1.085 343 I CA 1.941 63.395 61.300 0.258 0.000 1.347 343 I CB -1.531 36.643 38.000 0.290 0.000 1.044 343 I HN 0.375 nan 8.210 nan 0.000 0.408 344 E N 1.019 121.249 120.200 0.050 0.000 2.077 344 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 344 E C 2.277 178.834 176.600 -0.072 0.000 0.989 344 E CA 1.435 57.835 56.400 0.000 0.000 0.800 344 E CB 0.074 29.782 29.700 0.012 0.000 0.746 344 E HN 0.424 nan 8.360 nan 0.000 0.452 345 A N 1.107 123.857 122.820 -0.117 0.000 1.855 345 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 345 A C 2.189 179.589 177.584 -0.307 0.000 1.191 345 A CA 1.642 53.569 52.037 -0.184 0.000 0.613 345 A CB -0.373 18.517 19.000 -0.185 0.000 0.829 345 A HN 0.294 nan 8.150 nan 0.000 0.442 346 M N -0.182 119.109 119.600 -0.516 0.000 2.374 346 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 346 M C 0.995 176.926 176.300 -0.614 0.000 1.067 346 M CA 1.050 55.887 55.300 -0.771 0.000 1.103 346 M CB -1.370 30.333 32.600 -1.496 0.000 1.402 346 M HN 0.286 nan 8.290 nan 0.000 0.444 347 D N 0.611 120.849 120.400 -0.271 0.000 2.269 347 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 347 D C 0.393 176.587 176.300 -0.177 0.000 0.963 347 D CA 0.864 54.794 54.000 -0.117 0.000 0.864 347 D CB -0.133 40.672 40.800 0.009 0.000 0.936 347 D HN 0.276 nan 8.370 nan 0.000 0.505 348 D N 0.548 120.842 120.400 -0.177 0.000 2.741 348 D HA 0.058 4.698 4.640 -0.000 0.000 0.233 348 D C -0.666 175.582 176.300 -0.087 0.000 1.160 348 D CA -0.201 53.735 54.000 -0.106 0.000 1.003 348 D CB -0.470 40.282 40.800 -0.079 0.000 1.064 348 D HN -0.127 nan 8.370 nan 0.000 0.503 349 D N 2.473 122.794 120.400 -0.131 0.000 2.697 349 D HA -0.286 4.354 4.640 -0.000 0.000 0.238 349 D C -0.605 175.825 176.300 0.216 0.000 1.152 349 D CA 0.444 54.477 54.000 0.055 0.000 0.666 349 D CB -1.688 39.302 40.800 0.317 0.000 1.037 349 D HN 0.430 nan 8.370 nan 0.000 0.423 350 F N -2.147 117.800 119.950 -0.004 0.000 2.829 350 F HA -0.287 4.240 4.527 -0.000 0.000 0.237 350 F C 0.983 176.733 175.800 -0.084 0.000 1.017 350 F CA 0.550 58.442 58.000 -0.180 0.000 0.882 350 F CB -1.719 37.095 39.000 -0.310 0.000 0.795 350 F HN 0.277 nan 8.300 nan 0.000 0.848 351 N N 1.316 120.007 118.700 -0.016 0.000 2.971 351 N HA 0.044 4.784 4.740 -0.000 0.000 0.294 351 N C 1.359 176.790 175.510 -0.133 0.000 1.210 351 N CA 0.648 53.716 53.050 0.030 0.000 1.157 351 N CB 0.291 38.754 38.487 -0.040 0.000 1.450 351 N HN 0.488 nan 8.380 nan 0.000 0.527 352 T N -0.116 114.331 114.554 -0.179 0.000 2.653 352 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 352 T C -0.861 173.556 174.700 -0.472 0.000 1.035 352 T CA 0.931 62.817 62.100 -0.356 0.000 1.154 352 T CB -1.262 67.342 68.868 -0.440 0.000 0.862 352 T HN 0.262 nan 8.240 nan 0.000 0.441 353 P HA -0.105 nan 4.420 nan 0.000 0.215 353 P C 1.634 178.865 177.300 -0.115 0.000 1.157 353 P CA 1.583 64.492 63.100 -0.319 0.000 0.874 353 P CB -0.147 31.440 31.700 -0.188 0.000 0.790 354 E N -0.533 119.612 120.200 -0.092 0.000 2.077 354 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 354 E C 1.959 178.581 176.600 0.035 0.000 0.989 354 E CA 1.215 57.600 56.400 -0.025 0.000 0.800 354 E CB -0.550 29.119 29.700 -0.052 0.000 0.746 354 E HN 0.050 nan 8.360 nan 0.000 0.452 355 A N 0.408 123.212 122.820 -0.026 0.000 1.908 355 A HA -0.209 4.110 4.320 -0.000 0.000 0.218 355 A C 1.964 179.760 177.584 0.353 0.000 1.181 355 A CA 1.462 53.546 52.037 0.079 0.000 0.627 355 A CB -0.895 18.020 19.000 -0.141 0.000 0.818 355 A HN 0.401 nan 8.150 nan 0.000 0.445 356 Y N 0.132 120.503 120.300 0.119 0.000 2.128 356 Y HA -0.165 4.385 4.550 -0.000 0.000 0.284 356 Y C 3.175 179.275 175.900 0.335 0.000 1.154 356 Y CA 0.716 58.953 58.100 0.227 0.000 1.149 356 Y CB -1.196 37.353 38.460 0.148 0.000 0.976 356 Y HN 0.384 nan 8.280 nan 0.000 0.505 357 S N -0.569 115.350 115.700 0.365 0.000 2.383 357 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 357 S C 2.261 177.038 174.600 0.295 0.000 1.030 357 S CA 1.345 59.699 58.200 0.255 0.000 1.002 357 S CB -0.572 62.708 63.200 0.133 0.000 0.829 357 S HN 0.187 nan 8.310 nan 0.000 0.467 358 V N 2.027 122.116 119.914 0.292 0.000 2.307 358 V HA -0.124 3.996 4.120 -0.000 0.000 0.245 358 V C 2.354 178.595 176.094 0.245 0.000 1.045 358 V CA 1.749 64.235 62.300 0.309 0.000 1.024 358 V CB -0.651 31.381 31.823 0.348 0.000 0.651 358 V HN 0.485 nan 8.190 nan 0.000 0.449 359 L N -1.384 119.972 121.223 0.221 0.000 2.079 359 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 359 L C 2.428 179.232 176.870 -0.110 0.000 1.081 359 L CA 1.743 56.584 54.840 0.002 0.000 0.752 359 L CB -0.650 41.391 42.059 -0.031 0.000 0.896 359 L HN 0.266 nan 8.230 nan 0.000 0.433 360 F N 0.377 120.319 119.950 -0.013 0.000 2.186 360 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 360 F C 2.350 178.123 175.800 -0.044 0.000 1.090 360 F CA 1.340 59.320 58.000 -0.033 0.000 1.307 360 F CB -0.370 38.640 39.000 0.016 0.000 1.019 360 F HN 0.107 nan 8.300 nan 0.000 0.489 361 D N -0.284 120.230 120.400 0.189 0.000 2.117 361 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 361 D C 2.274 178.506 176.300 -0.114 0.000 0.987 361 D CA 1.151 55.247 54.000 0.160 0.000 0.829 361 D CB -0.465 40.547 40.800 0.352 0.000 0.961 361 D HN 0.245 nan 8.370 nan 0.000 0.460 362 M N 0.327 119.636 119.600 -0.484 0.000 2.175 362 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 362 M C 1.935 177.907 176.300 -0.547 0.000 1.063 362 M CA 1.394 56.030 55.300 -1.107 0.000 1.119 362 M CB 0.155 32.119 32.600 -1.061 0.000 1.377 362 M HN -0.004 nan 8.290 nan 0.000 0.415 363 A N 0.593 123.199 122.820 -0.357 0.000 1.898 363 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 363 A C 2.299 179.780 177.584 -0.173 0.000 1.181 363 A CA 2.120 53.990 52.037 -0.279 0.000 0.620 363 A CB -1.130 17.666 19.000 -0.339 0.000 0.819 363 A HN 0.600 nan 8.150 nan 0.000 0.442 364 R N 0.051 120.488 120.500 -0.105 0.000 2.120 364 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 364 R C 1.904 178.184 176.300 -0.033 0.000 1.123 364 R CA 2.129 58.210 56.100 -0.031 0.000 0.975 364 R CB -1.022 29.299 30.300 0.034 0.000 0.866 364 R HN 0.681 nan 8.270 nan 0.000 0.446 365 E N 0.150 120.309 120.200 -0.069 0.000 2.152 365 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 365 E C 1.892 178.460 176.600 -0.055 0.000 0.983 365 E CA 1.203 57.587 56.400 -0.026 0.000 0.818 365 E CB -0.165 29.538 29.700 0.004 0.000 0.758 365 E HN 0.283 nan 8.360 nan 0.000 0.467 366 V N 1.425 121.270 119.914 -0.114 0.000 2.358 366 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 366 V C 1.947 178.008 176.094 -0.055 0.000 1.047 366 V CA 1.904 64.148 62.300 -0.092 0.000 1.035 366 V CB -0.657 31.088 31.823 -0.131 0.000 0.658 366 V HN 0.337 nan 8.190 nan 0.000 0.452 367 N N 0.717 119.386 118.700 -0.052 0.000 2.043 367 N HA -0.204 4.536 4.740 -0.000 0.000 0.193 367 N C 2.116 177.619 175.510 -0.012 0.000 1.037 367 N CA 2.276 55.309 53.050 -0.028 0.000 0.851 367 N CB -0.616 37.858 38.487 -0.022 0.000 1.027 367 N HN 0.551 nan 8.380 nan 0.000 0.422 368 R N 1.530 122.027 120.500 -0.005 0.000 2.096 368 R HA -0.037 4.303 4.340 -0.000 0.000 0.240 368 R C 2.510 178.813 176.300 0.007 0.000 1.139 368 R CA 1.587 57.691 56.100 0.007 0.000 0.952 368 R CB -1.727 28.585 30.300 0.019 0.000 0.854 368 R HN 0.305 nan 8.270 nan 0.000 0.436 369 L N 0.277 121.502 121.223 0.003 0.000 2.201 369 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 369 L C 2.581 179.451 176.870 0.001 0.000 1.105 369 L CA 1.016 55.859 54.840 0.005 0.000 0.775 369 L CB -0.252 41.810 42.059 0.005 0.000 0.913 369 L HN 0.337 nan 8.230 nan 0.000 0.440 370 K N 0.392 120.789 120.400 -0.005 0.000 2.074 370 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 370 K C 2.182 178.782 176.600 -0.001 0.000 1.048 370 K CA 1.645 57.929 56.287 -0.005 0.000 0.926 370 K CB -0.423 32.072 32.500 -0.009 0.000 0.713 370 K HN 0.326 nan 8.250 nan 0.000 0.444 371 A N 1.388 124.209 122.820 0.001 0.000 1.858 371 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 371 A C 2.453 180.040 177.584 0.004 0.000 1.190 371 A CA 2.558 54.597 52.037 0.003 0.000 0.617 371 A CB -0.798 18.205 19.000 0.005 0.000 0.827 371 A HN 0.461 nan 8.150 nan 0.000 0.443 372 E N -0.470 119.734 120.200 0.006 0.000 2.004 372 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 372 E C 0.616 177.221 176.600 0.007 0.000 0.987 372 E CA 1.201 57.605 56.400 0.007 0.000 0.822 372 E CB -0.370 29.336 29.700 0.010 0.000 0.779 372 E HN 0.512 nan 8.360 nan 0.000 0.458 373 D N -0.851 119.553 120.400 0.008 0.000 2.440 373 D HA 0.261 4.901 4.640 -0.000 0.000 0.252 373 D C 0.523 176.827 176.300 0.006 0.000 1.180 373 D CA -0.474 53.531 54.000 0.008 0.000 0.894 373 D CB 0.877 41.683 40.800 0.011 0.000 1.111 373 D HN 0.069 nan 8.370 nan 0.000 0.544 374 M N 2.087 121.689 119.600 0.004 0.000 2.460 374 M HA 0.014 4.494 4.480 -0.000 0.000 0.263 374 M C 1.664 177.965 176.300 0.002 0.000 1.071 374 M CA 0.498 55.798 55.300 0.001 0.000 1.096 374 M CB -0.696 31.904 32.600 -0.000 0.000 1.408 374 M HN 0.538 nan 8.290 nan 0.000 0.463 375 A N 0.127 122.950 122.820 0.005 0.000 1.873 375 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 375 A C 2.379 179.969 177.584 0.010 0.000 1.186 375 A CA 1.856 53.897 52.037 0.007 0.000 0.616 375 A CB -0.766 18.238 19.000 0.008 0.000 0.823 375 A HN 0.448 nan 8.150 nan 0.000 0.442 376 A N -0.217 122.611 122.820 0.014 0.000 1.930 376 A HA 0.228 4.548 4.320 -0.000 0.000 0.217 376 A C 2.481 180.075 177.584 0.016 0.000 1.175 376 A CA 1.902 53.951 52.037 0.021 0.000 0.627 376 A CB -0.965 18.049 19.000 0.024 0.000 0.815 376 A HN 0.992 nan 8.150 nan 0.000 0.443 377 A N 0.619 123.442 122.820 0.006 0.000 1.865 377 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 377 A C 1.948 179.525 177.584 -0.011 0.000 1.191 377 A CA 1.862 53.895 52.037 -0.007 0.000 0.623 377 A CB -0.703 18.291 19.000 -0.010 0.000 0.826 377 A HN 0.533 nan 8.150 nan 0.000 0.444 378 N N 0.404 119.100 118.700 -0.006 0.000 2.104 378 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 378 N C 1.880 177.389 175.510 -0.003 0.000 1.024 378 N CA 1.618 54.663 53.050 -0.008 0.000 0.853 378 N CB -0.602 37.882 38.487 -0.005 0.000 1.008 378 N HN 0.494 nan 8.380 nan 0.000 0.424 379 A N 1.165 123.991 122.820 0.011 0.000 1.902 379 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 379 A C 2.283 179.899 177.584 0.053 0.000 1.181 379 A CA 1.158 53.211 52.037 0.027 0.000 0.623 379 A CB -0.361 18.663 19.000 0.040 0.000 0.818 379 A HN 0.101 nan 8.150 nan 0.000 0.443 380 M N -0.345 119.280 119.600 0.040 0.000 2.117 380 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 380 M C 2.479 178.772 176.300 -0.012 0.000 1.065 380 M CA 1.691 57.009 55.300 0.029 0.000 1.114 380 M CB -1.293 31.297 32.600 -0.018 0.000 1.361 380 M HN 0.488 nan 8.290 nan 0.000 0.408 381 A N -1.183 121.613 122.820 -0.039 0.000 1.972 381 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 381 A C 2.411 179.959 177.584 -0.059 0.000 1.169 381 A CA 2.061 54.055 52.037 -0.072 0.000 0.635 381 A CB -0.733 18.228 19.000 -0.065 0.000 0.810 381 A HN 0.495 nan 8.150 nan 0.000 0.446 382 S N -1.685 113.998 115.700 -0.028 0.000 2.428 382 S HA -0.090 4.380 4.470 -0.000 0.000 0.230 382 S C 1.926 176.509 174.600 -0.029 0.000 1.014 382 S CA 0.753 58.930 58.200 -0.038 0.000 0.957 382 S CB -0.417 62.760 63.200 -0.037 0.000 0.784 382 S HN 0.723 nan 8.310 nan 0.000 0.499 383 H N 0.897 119.925 119.070 -0.070 0.000 2.395 383 H HA 0.077 4.633 4.556 -0.000 0.000 0.299 383 H C 2.072 177.323 175.328 -0.129 0.000 1.070 383 H CA 1.079 57.089 56.048 -0.063 0.000 1.356 383 H CB -0.443 29.306 29.762 -0.022 0.000 1.401 383 H HN 0.306 nan 8.280 nan 0.000 0.524 384 L N 1.295 122.507 121.223 -0.018 0.000 2.017 384 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 384 L C 2.350 179.107 176.870 -0.189 0.000 1.073 384 L CA 1.587 56.329 54.840 -0.164 0.000 0.745 384 L CB -0.582 41.338 42.059 -0.231 0.000 0.894 384 L HN 0.019 nan 8.230 nan 0.000 0.432 385 R N -0.390 120.017 120.500 -0.155 0.000 2.152 385 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 385 R C 2.302 178.509 176.300 -0.156 0.000 1.117 385 R CA 1.246 57.248 56.100 -0.163 0.000 0.981 385 R CB -0.294 29.933 30.300 -0.121 0.000 0.870 385 R HN 0.452 nan 8.270 nan 0.000 0.451 386 K N 1.232 121.554 120.400 -0.130 0.000 2.057 386 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 386 K C 1.956 178.397 176.600 -0.264 0.000 1.050 386 K CA 1.091 57.300 56.287 -0.130 0.000 0.935 386 K CB 0.048 32.501 32.500 -0.079 0.000 0.715 386 K HN 0.129 nan 8.250 nan 0.000 0.439 387 L N 0.940 121.949 121.223 -0.358 0.000 2.072 387 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 387 L C 2.660 179.113 176.870 -0.696 0.000 1.079 387 L CA 1.308 55.665 54.840 -0.806 0.000 0.752 387 L CB -0.675 40.773 42.059 -1.017 0.000 0.906 387 L HN 0.290 nan 8.230 nan 0.000 0.436 388 S N 0.553 116.005 115.700 -0.413 0.000 2.442 388 S HA -0.133 4.337 4.470 -0.000 0.000 0.236 388 S C 2.078 176.579 174.600 -0.166 0.000 1.007 388 S CA 0.836 58.892 58.200 -0.241 0.000 0.965 388 S CB -0.312 62.740 63.200 -0.246 0.000 0.773 388 S HN 0.340 nan 8.310 nan 0.000 0.504 389 A N 1.146 123.851 122.820 -0.191 0.000 2.014 389 A HA 0.177 4.497 4.320 -0.000 0.000 0.218 389 A C 2.272 179.796 177.584 -0.099 0.000 1.163 389 A CA 1.196 53.160 52.037 -0.121 0.000 0.652 389 A CB -0.822 18.113 19.000 -0.108 0.000 0.808 389 A HN 0.476 nan 8.150 nan 0.000 0.449 390 V N -0.013 119.799 119.914 -0.170 0.000 2.490 390 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 390 V C 2.091 178.214 176.094 0.049 0.000 1.061 390 V CA 1.663 63.911 62.300 -0.086 0.000 1.064 390 V CB -0.595 31.150 31.823 -0.131 0.000 0.670 390 V HN 0.593 nan 8.190 nan 0.000 0.461 391 L N 0.196 121.460 121.223 0.067 0.000 2.592 391 L HA 0.367 4.707 4.340 -0.000 0.000 0.227 391 L C 1.534 178.432 176.870 0.047 0.000 1.127 391 L CA 0.663 55.554 54.840 0.085 0.000 0.884 391 L CB -0.424 41.735 42.059 0.168 0.000 1.065 391 L HN 0.502 nan 8.230 nan 0.000 0.457 392 G N 1.263 110.074 108.800 0.019 0.000 2.225 392 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.264 392 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.264 392 G C -0.245 174.668 174.900 0.022 0.000 1.060 392 G CA 0.107 45.219 45.100 0.021 0.000 0.833 392 G HN 0.252 nan 8.290 nan 0.000 0.498 393 L N -1.222 119.993 121.223 -0.014 0.000 2.309 393 L HA 0.683 5.023 4.340 -0.000 0.000 0.261 393 L C 1.518 178.306 176.870 -0.137 0.000 1.021 393 L CA -1.260 53.551 54.840 -0.049 0.000 0.823 393 L CB 1.664 43.691 42.059 -0.053 0.000 1.366 393 L HN 0.161 nan 8.230 nan 0.000 0.423 394 L N -0.311 120.774 121.223 -0.231 0.000 4.232 394 L HA -0.260 4.080 4.340 -0.000 0.000 0.415 394 L C 0.949 177.763 176.870 -0.092 0.000 1.168 394 L CA 0.384 54.972 54.840 -0.420 0.000 0.966 394 L CB -1.404 40.310 42.059 -0.575 0.000 2.052 394 L HN 0.778 nan 8.230 nan 0.000 0.887 395 E N -0.385 119.835 120.200 0.035 0.000 2.435 395 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 395 E C 0.897 177.560 176.600 0.105 0.000 1.029 395 E CA 0.168 56.599 56.400 0.050 0.000 0.865 395 E CB 0.175 29.894 29.700 0.033 0.000 0.833 395 E HN 0.581 nan 8.360 nan 0.000 0.510 396 Q N 0.411 120.326 119.800 0.191 0.000 2.318 396 Q HA 0.268 4.608 4.340 -0.000 0.000 0.222 396 Q C 0.115 176.186 176.000 0.117 0.000 1.003 396 Q CA -0.158 55.713 55.803 0.113 0.000 0.936 396 Q CB 0.548 29.302 28.738 0.027 0.000 1.204 396 Q HN 0.143 nan 8.270 nan 0.000 0.524 397 E N 1.377 121.598 120.200 0.035 0.000 2.265 397 E HA 0.066 4.416 4.350 -0.000 0.000 0.272 397 E C -2.295 174.295 176.600 -0.017 0.000 1.067 397 E CA -1.552 54.865 56.400 0.029 0.000 0.900 397 E CB -0.268 29.437 29.700 0.008 0.000 1.017 397 E HN 0.393 nan 8.360 nan 0.000 0.431 398 P HA -0.261 nan 4.420 nan 0.000 0.218 398 P C 1.735 179.023 177.300 -0.020 0.000 1.154 398 P CA 2.672 65.805 63.100 0.055 0.000 0.872 398 P CB 0.264 32.067 31.700 0.171 0.000 0.790 399 E N -0.219 119.978 120.200 -0.005 0.000 2.038 399 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 399 E C 2.162 178.732 176.600 -0.049 0.000 1.000 399 E CA 1.850 58.238 56.400 -0.019 0.000 0.803 399 E CB -1.690 28.003 29.700 -0.012 0.000 0.750 399 E HN 0.278 nan 8.360 nan 0.000 0.448 400 A N -0.083 122.707 122.820 -0.051 0.000 1.859 400 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 400 A C 2.262 179.783 177.584 -0.105 0.000 1.198 400 A CA 2.009 54.008 52.037 -0.064 0.000 0.629 400 A CB -0.853 18.122 19.000 -0.041 0.000 0.830 400 A HN 0.672 nan 8.150 nan 0.000 0.446 401 F N 0.561 120.331 119.950 -0.300 0.000 2.043 401 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 401 F C 1.076 176.734 175.800 -0.238 0.000 1.121 401 F CA 1.202 58.980 58.000 -0.369 0.000 1.199 401 F CB -0.558 37.936 39.000 -0.843 0.000 0.968 401 F HN 0.153 nan 8.300 nan 0.000 0.478 402 L N 0.000 121.116 121.223 -0.178 0.000 2.949 402 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 402 L CA 0.000 54.738 54.840 -0.170 0.000 0.813 402 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 402 L HN 0.000 nan 8.230 nan 0.000 0.502