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 2jfu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRLTDNRPI GFIDSGVGGL TVVKEALKQL PNENILFVGD TARCPYGPRP DATA SEQUENCE AEQVIQYTWE MTDYLVEQGI KMLVIACNTA TAVALEEIKA ALSIPVIGVI DATA SEQUENCE LPGTRAAVKK TQNKQVGIIG TIGTVKSQAY EKALKEKVPE LTVTSLACPK DATA SEQUENCE FVSVVESNEY HSSVAKKIVA ETLAPLTTKK IDTLILGCTH YPLLRPIIQN DATA SEQUENCE VMGENVQLID SGAETVGEVS MLLDYFNLSN SPQNGRTLCQ FYTTGSAKLF DATA SEQUENCE EEIAEDWLGI GHLNVEHIEL GG 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 0.000 176.288 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 I N 1.646 122.204 120.570 -0.019 0.000 2.337 2 I HA 0.386 4.555 4.170 -0.002 0.000 0.291 2 I C 0.380 176.489 176.117 -0.014 0.000 1.046 2 I CA -0.151 61.141 61.300 -0.014 0.000 1.324 2 I CB 0.887 38.881 38.000 -0.011 0.000 1.409 2 I HN 0.281 nan 8.210 nan 0.000 0.494 3 R N 6.358 126.853 120.500 -0.009 0.000 2.229 3 R HA 0.559 4.898 4.340 -0.002 0.000 0.328 3 R C -0.931 175.370 176.300 0.002 0.000 1.009 3 R CA -0.300 55.797 56.100 -0.005 0.000 0.864 3 R CB 0.699 30.998 30.300 -0.002 0.000 1.085 3 R HN 0.544 nan 8.270 nan 0.000 0.453 4 L N 3.065 124.292 121.223 0.006 0.000 2.325 4 L HA 0.428 4.766 4.340 -0.002 0.000 0.279 4 L C -0.005 176.874 176.870 0.015 0.000 1.054 4 L CA -0.673 54.173 54.840 0.010 0.000 0.804 4 L CB 2.031 44.098 42.059 0.013 0.000 1.200 4 L HN 0.616 nan 8.230 nan 0.000 0.436 5 T N 1.115 115.677 114.554 0.014 0.000 2.733 5 T HA 0.177 4.525 4.350 -0.002 0.000 0.294 5 T C -0.596 174.114 174.700 0.017 0.000 0.956 5 T CA -0.245 61.864 62.100 0.016 0.000 0.987 5 T CB 0.525 69.402 68.868 0.014 0.000 0.920 5 T HN 0.369 nan 8.240 nan 0.000 0.470 6 D N 3.065 123.477 120.400 0.021 0.000 2.462 6 D HA 0.149 4.788 4.640 -0.002 0.000 0.245 6 D C 0.605 176.918 176.300 0.021 0.000 1.122 6 D CA -0.631 53.381 54.000 0.020 0.000 0.864 6 D CB 0.763 41.577 40.800 0.023 0.000 1.098 6 D HN 0.472 nan 8.370 nan 0.000 0.541 7 N N 3.079 121.789 118.700 0.018 0.000 2.383 7 N HA -0.021 4.717 4.740 -0.002 0.000 0.192 7 N C 0.215 175.737 175.510 0.020 0.000 1.141 7 N CA -0.211 52.851 53.050 0.020 0.000 0.851 7 N CB 0.094 38.591 38.487 0.017 0.000 0.976 7 N HN 0.233 nan 8.380 nan 0.000 0.465 8 R N 1.546 122.056 120.500 0.016 0.000 2.679 8 R HA 0.167 4.505 4.340 -0.002 0.000 0.268 8 R C -2.037 174.277 176.300 0.023 0.000 1.044 8 R CA -1.021 55.088 56.100 0.014 0.000 1.105 8 R CB 0.200 30.503 30.300 0.004 0.000 0.989 8 R HN 0.256 nan 8.270 nan 0.000 0.447 9 P HA 0.105 nan 4.420 nan 0.000 0.276 9 P C -0.448 176.880 177.300 0.046 0.000 1.252 9 P CA -0.042 63.088 63.100 0.050 0.000 0.802 9 P CB 0.731 32.467 31.700 0.059 0.000 1.035 10 I N 0.480 121.100 120.570 0.083 0.000 2.353 10 I HA 0.380 4.548 4.170 -0.002 0.000 0.293 10 I C 1.168 177.314 176.117 0.048 0.000 0.992 10 I CA -0.334 60.977 61.300 0.018 0.000 1.268 10 I CB 1.310 39.332 38.000 0.037 0.000 1.387 10 I HN 0.346 nan 8.210 nan 0.000 0.478 11 G N 5.324 114.063 108.800 -0.103 0.000 2.389 11 G HA2 0.679 4.638 3.960 -0.002 0.000 0.317 11 G HA3 0.679 4.638 3.960 -0.002 0.000 0.317 11 G C -1.230 173.528 174.900 -0.237 0.000 1.137 11 G CA -0.221 44.872 45.100 -0.012 0.000 0.870 11 G HN 0.338 nan 8.290 nan 0.000 0.496 12 F N 0.855 120.823 119.950 0.030 0.000 2.547 12 F HA 0.531 5.057 4.527 -0.002 0.000 0.316 12 F C 0.363 176.022 175.800 -0.235 0.000 1.121 12 F CA -0.994 57.009 58.000 0.005 0.000 0.911 12 F CB 2.140 41.283 39.000 0.238 0.000 1.179 12 F HN 0.510 nan 8.300 nan 0.000 0.443 13 I N -0.355 120.157 120.570 -0.096 0.000 2.689 13 I HA 0.820 4.988 4.170 -0.002 0.000 0.299 13 I C -1.580 174.410 176.117 -0.212 0.000 1.059 13 I CA -0.536 60.620 61.300 -0.240 0.000 1.055 13 I CB 2.493 40.425 38.000 -0.113 0.000 1.243 13 I HN 0.414 nan 8.210 nan 0.000 0.425 14 D N 2.271 122.505 120.400 -0.277 0.000 2.717 14 D HA 0.199 4.837 4.640 -0.002 0.000 0.223 14 D C 0.377 176.558 176.300 -0.199 0.000 1.240 14 D CA -0.132 53.782 54.000 -0.143 0.000 0.801 14 D CB 2.638 43.458 40.800 0.033 0.000 1.556 14 D HN 0.708 nan 8.370 nan 0.000 0.462 15 S N 0.758 116.243 115.700 -0.358 0.000 2.428 15 S HA 0.210 4.679 4.470 -0.002 0.000 0.230 15 S C 1.098 175.588 174.600 -0.184 0.000 1.014 15 S CA 1.054 58.876 58.200 -0.630 0.000 0.957 15 S CB 0.312 62.793 63.200 -1.199 0.000 0.784 15 S HN 0.483 nan 8.310 nan 0.000 0.499 16 G N 0.584 109.376 108.800 -0.015 0.000 3.252 16 G HA2 0.486 4.445 3.960 -0.002 0.000 0.181 16 G HA3 0.486 4.445 3.960 -0.002 0.000 0.181 16 G C 0.502 175.551 174.900 0.248 0.000 1.187 16 G CA 0.025 45.204 45.100 0.131 0.000 0.886 16 G HN 0.700 nan 8.290 nan 0.000 0.615 17 V N -1.571 118.433 119.914 0.150 0.000 3.660 17 V HA 0.351 4.469 4.120 -0.002 0.000 0.276 17 V C 2.233 178.275 176.094 -0.086 0.000 1.317 17 V CA 1.377 63.637 62.300 -0.067 0.000 1.097 17 V CB -0.002 31.526 31.823 -0.491 0.000 0.863 17 V HN 0.790 nan 8.190 nan 0.000 0.438 18 G N 1.832 110.597 108.800 -0.058 0.000 2.469 18 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.219 18 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.219 18 G C 1.507 176.455 174.900 0.081 0.000 1.150 18 G CA 0.922 45.887 45.100 -0.225 0.000 0.763 18 G HN 0.765 nan 8.290 nan 0.000 0.561 19 G N 0.601 109.540 108.800 0.232 0.000 2.527 19 G HA2 -0.109 3.849 3.960 -0.002 0.000 0.219 19 G HA3 -0.109 3.849 3.960 -0.002 0.000 0.219 19 G C 1.648 176.684 174.900 0.225 0.000 1.117 19 G CA 0.480 45.794 45.100 0.357 0.000 0.759 19 G HN 0.461 nan 8.290 nan 0.000 0.556 20 L N 1.065 122.287 121.223 -0.003 0.000 2.191 20 L HA -0.089 4.250 4.340 -0.002 0.000 0.212 20 L C 3.234 180.091 176.870 -0.022 0.000 1.103 20 L CA 1.575 56.291 54.840 -0.206 0.000 0.769 20 L CB -0.577 41.274 42.059 -0.347 0.000 0.908 20 L HN 0.419 nan 8.230 nan 0.000 0.438 21 T N -4.200 110.387 114.554 0.056 0.000 2.995 21 T HA -0.052 4.297 4.350 -0.002 0.000 0.269 21 T C 1.715 176.414 174.700 -0.001 0.000 1.091 21 T CA 0.766 62.861 62.100 -0.008 0.000 1.128 21 T CB -0.348 68.471 68.868 -0.081 0.000 0.891 21 T HN 0.100 nan 8.240 nan 0.000 0.492 22 V N 1.164 121.104 119.914 0.043 0.000 2.453 22 V HA -0.058 4.061 4.120 -0.002 0.000 0.247 22 V C 2.889 178.955 176.094 -0.046 0.000 1.048 22 V CA 0.965 63.315 62.300 0.083 0.000 1.049 22 V CB -0.601 31.361 31.823 0.231 0.000 0.672 22 V HN 0.366 nan 8.190 nan 0.000 0.457 23 V N 0.159 119.950 119.914 -0.205 0.000 2.343 23 V HA -0.289 3.830 4.120 -0.002 0.000 0.247 23 V C 2.454 178.443 176.094 -0.175 0.000 1.051 23 V CA 2.322 64.378 62.300 -0.406 0.000 1.036 23 V CB -0.652 30.956 31.823 -0.358 0.000 0.654 23 V HN 0.553 nan 8.190 nan 0.000 0.451 24 K N -0.259 120.088 120.400 -0.089 0.000 2.063 24 K HA -0.226 4.092 4.320 -0.002 0.000 0.208 24 K C 2.166 178.750 176.600 -0.026 0.000 1.048 24 K CA 1.605 57.866 56.287 -0.043 0.000 0.928 24 K CB -0.067 32.413 32.500 -0.033 0.000 0.713 24 K HN 0.380 nan 8.250 nan 0.000 0.442 25 E N -0.035 120.156 120.200 -0.014 0.000 2.152 25 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 25 E C 1.862 178.482 176.600 0.033 0.000 0.983 25 E CA 0.978 57.388 56.400 0.016 0.000 0.818 25 E CB -0.047 29.676 29.700 0.038 0.000 0.758 25 E HN 0.422 nan 8.360 nan 0.000 0.467 26 A N 1.075 123.911 122.820 0.025 0.000 1.930 26 A HA -0.103 4.215 4.320 -0.002 0.000 0.217 26 A C 2.337 179.943 177.584 0.036 0.000 1.175 26 A CA 0.825 52.903 52.037 0.068 0.000 0.627 26 A CB -0.622 18.428 19.000 0.082 0.000 0.815 26 A HN 0.174 nan 8.150 nan 0.000 0.443 27 L N -0.748 120.472 121.223 -0.004 0.000 2.131 27 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 27 L C 2.614 179.495 176.870 0.018 0.000 1.092 27 L CA 1.951 56.794 54.840 0.004 0.000 0.759 27 L CB -0.330 41.726 42.059 -0.005 0.000 0.903 27 L HN 0.483 nan 8.230 nan 0.000 0.435 28 K N -0.164 120.247 120.400 0.018 0.000 2.067 28 K HA -0.109 4.209 4.320 -0.002 0.000 0.203 28 K C 2.095 178.713 176.600 0.029 0.000 1.048 28 K CA 0.869 57.169 56.287 0.021 0.000 0.954 28 K CB 0.113 32.623 32.500 0.016 0.000 0.737 28 K HN 0.289 nan 8.250 nan 0.000 0.444 29 Q N -0.118 119.705 119.800 0.038 0.000 2.245 29 Q HA 0.043 4.381 4.340 -0.002 0.000 0.201 29 Q C 0.241 176.272 176.000 0.052 0.000 0.955 29 Q CA 0.644 56.474 55.803 0.046 0.000 0.870 29 Q CB 0.424 29.195 28.738 0.055 0.000 0.945 29 Q HN 0.253 nan 8.270 nan 0.000 0.461 30 L N 1.983 123.241 121.223 0.059 0.000 2.637 30 L HA 0.236 4.574 4.340 -0.002 0.000 0.241 30 L C -1.771 175.130 176.870 0.053 0.000 1.398 30 L CA -1.202 53.676 54.840 0.063 0.000 0.895 30 L CB 0.987 43.100 42.059 0.090 0.000 1.183 30 L HN -0.054 nan 8.230 nan 0.000 0.497 31 P HA -0.155 nan 4.420 nan 0.000 0.220 31 P C 0.425 177.744 177.300 0.032 0.000 1.144 31 P CA 1.283 64.403 63.100 0.033 0.000 0.800 31 P CB 0.317 32.033 31.700 0.028 0.000 0.772 32 N N -0.585 118.137 118.700 0.036 0.000 2.236 32 N HA 0.050 4.789 4.740 -0.002 0.000 0.196 32 N C 0.313 175.846 175.510 0.040 0.000 1.114 32 N CA 0.321 53.392 53.050 0.034 0.000 0.859 32 N CB 0.327 38.833 38.487 0.032 0.000 0.982 32 N HN 0.264 nan 8.380 nan 0.000 0.493 33 E N 1.272 121.502 120.200 0.050 0.000 2.216 33 E HA 0.227 4.576 4.350 -0.002 0.000 0.279 33 E C -0.105 176.530 176.600 0.058 0.000 0.997 33 E CA -0.411 56.026 56.400 0.062 0.000 0.817 33 E CB 1.137 30.890 29.700 0.088 0.000 1.096 33 E HN 0.058 nan 8.360 nan 0.000 0.393 34 N N 2.032 120.764 118.700 0.054 0.000 2.513 34 N HA 0.295 5.033 4.740 -0.002 0.000 0.274 34 N C -0.181 175.371 175.510 0.070 0.000 1.189 34 N CA -0.116 52.959 53.050 0.041 0.000 0.975 34 N CB 0.954 39.459 38.487 0.031 0.000 1.157 34 N HN 0.321 nan 8.380 nan 0.000 0.465 35 I N 1.892 122.480 120.570 0.031 0.000 2.582 35 I HA 0.421 4.590 4.170 -0.002 0.000 0.292 35 I C -0.412 175.695 176.117 -0.017 0.000 1.066 35 I CA -0.378 60.956 61.300 0.058 0.000 1.053 35 I CB 1.683 39.645 38.000 -0.064 0.000 1.241 35 I HN 0.220 nan 8.210 nan 0.000 0.421 36 L N 5.664 126.962 121.223 0.125 0.000 2.410 36 L HA 0.549 4.888 4.340 -0.002 0.000 0.270 36 L C -1.314 175.723 176.870 0.279 0.000 0.983 36 L CA -0.631 54.284 54.840 0.124 0.000 0.822 36 L CB 2.710 44.910 42.059 0.236 0.000 1.285 36 L HN 0.450 nan 8.230 nan 0.000 0.409 37 F N 3.295 123.254 119.950 0.015 0.000 2.569 37 F HA 0.707 5.232 4.527 -0.002 0.000 0.312 37 F C -1.264 174.686 175.800 0.250 0.000 1.109 37 F CA -0.597 57.501 58.000 0.164 0.000 0.919 37 F CB 1.827 40.891 39.000 0.106 0.000 1.211 37 F HN 0.044 nan 8.300 nan 0.000 0.446 38 V N 4.428 124.171 119.914 -0.285 0.000 2.540 38 V HA 0.726 4.844 4.120 -0.002 0.000 0.302 38 V C -0.076 175.766 176.094 -0.421 0.000 1.035 38 V CA -0.629 61.586 62.300 -0.141 0.000 0.873 38 V CB 1.617 33.398 31.823 -0.070 0.000 0.992 38 V HN 0.979 nan 8.190 nan 0.000 0.428 39 G N 1.405 110.169 108.800 -0.060 0.000 2.533 39 G HA2 0.415 4.374 3.960 -0.002 0.000 0.310 39 G HA3 0.415 4.374 3.960 -0.002 0.000 0.310 39 G C -0.478 174.440 174.900 0.030 0.000 1.266 39 G CA -0.284 44.892 45.100 0.126 0.000 0.967 39 G HN 0.659 nan 8.290 nan 0.000 0.493 40 D N 2.686 123.073 120.400 -0.021 0.000 3.032 40 D HA 0.023 4.662 4.640 -0.002 0.000 0.241 40 D C 2.201 178.516 176.300 0.024 0.000 1.196 40 D CA 0.181 54.173 54.000 -0.014 0.000 0.927 40 D CB 0.092 40.918 40.800 0.044 0.000 1.129 40 D HN 0.373 nan 8.370 nan 0.000 0.458 41 T N -2.706 111.888 114.554 0.066 0.000 2.946 41 T HA -0.152 4.196 4.350 -0.002 0.000 0.271 41 T C 1.841 176.586 174.700 0.074 0.000 1.104 41 T CA 0.870 63.027 62.100 0.095 0.000 1.114 41 T CB -0.105 68.857 68.868 0.155 0.000 0.867 41 T HN 0.166 nan 8.240 nan 0.000 0.513 42 A N 1.588 124.436 122.820 0.046 0.000 2.119 42 A HA 0.152 4.471 4.320 -0.002 0.000 0.217 42 A C 2.247 179.847 177.584 0.027 0.000 1.153 42 A CA 0.541 52.599 52.037 0.034 0.000 0.692 42 A CB -0.250 18.754 19.000 0.007 0.000 0.799 42 A HN 0.571 nan 8.150 nan 0.000 0.458 43 R N -1.995 118.536 120.500 0.051 0.000 2.572 43 R HA 0.168 4.507 4.340 -0.002 0.000 0.370 43 R C -0.234 176.213 176.300 0.245 0.000 1.005 43 R CA -0.229 55.934 56.100 0.106 0.000 1.146 43 R CB 0.077 30.358 30.300 -0.032 0.000 1.390 43 R HN 0.407 nan 8.270 nan 0.000 0.553 44 C N 3.330 122.722 119.300 0.154 0.000 2.644 44 C HA 0.401 4.860 4.460 -0.002 0.000 0.417 44 C C -1.582 173.493 174.990 0.142 0.000 1.304 44 C CA -1.255 57.836 59.018 0.122 0.000 2.035 44 C CB 0.172 27.950 27.740 0.063 0.000 2.673 44 C HN 0.329 nan 8.230 nan 0.000 0.602 45 P HA 0.289 nan 4.420 nan 0.000 0.283 45 P C -0.493 177.008 177.300 0.336 0.000 1.271 45 P CA -0.259 62.939 63.100 0.164 0.000 0.841 45 P CB 0.758 32.528 31.700 0.117 0.000 1.122 46 Y N -0.373 119.988 120.300 0.101 0.000 2.476 46 Y HA 0.098 4.647 4.550 -0.002 0.000 0.283 46 Y C 2.636 178.570 175.900 0.057 0.000 1.109 46 Y CA 0.781 58.939 58.100 0.097 0.000 1.246 46 Y CB -1.503 37.012 38.460 0.092 0.000 1.068 46 Y HN 0.495 nan 8.280 nan 0.000 0.552 47 G N 1.804 110.733 108.800 0.214 0.000 2.649 47 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.220 47 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.220 47 G C -0.387 174.564 174.900 0.084 0.000 1.189 47 G CA 1.207 46.380 45.100 0.122 0.000 0.777 47 G HN 0.309 nan 8.290 nan 0.000 0.602 48 P HA 0.078 nan 4.420 nan 0.000 0.230 48 P C 0.725 178.048 177.300 0.039 0.000 1.158 48 P CA 0.295 63.428 63.100 0.056 0.000 0.769 48 P CB 0.173 31.909 31.700 0.061 0.000 0.807 49 R N 0.361 120.885 120.500 0.039 0.000 2.582 49 R HA 0.311 4.649 4.340 -0.002 0.000 0.271 49 R C -2.176 174.094 176.300 -0.049 0.000 1.078 49 R CA -1.762 54.330 56.100 -0.013 0.000 1.127 49 R CB -0.761 29.507 30.300 -0.053 0.000 1.038 49 R HN -0.003 nan 8.270 nan 0.000 0.500 50 P HA -0.007 nan 4.420 nan 0.000 0.271 50 P C -0.001 177.234 177.300 -0.108 0.000 1.218 50 P CA 0.142 63.199 63.100 -0.073 0.000 0.780 50 P CB 0.840 32.497 31.700 -0.071 0.000 0.901 51 A N 2.953 125.725 122.820 -0.079 0.000 1.958 51 A HA -0.283 4.036 4.320 -0.002 0.000 0.221 51 A C 1.791 179.305 177.584 -0.116 0.000 1.178 51 A CA 2.011 53.997 52.037 -0.084 0.000 0.642 51 A CB -1.111 17.858 19.000 -0.051 0.000 0.816 51 A HN 0.616 nan 8.150 nan 0.000 0.453 52 E N -0.197 119.936 120.200 -0.112 0.000 2.085 52 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 52 E C 2.159 178.628 176.600 -0.218 0.000 0.994 52 E CA 1.635 57.963 56.400 -0.120 0.000 0.801 52 E CB -0.323 29.321 29.700 -0.093 0.000 0.743 52 E HN 0.777 nan 8.360 nan 0.000 0.453 53 Q N 0.099 119.704 119.800 -0.326 0.000 2.083 53 Q HA -0.089 4.250 4.340 -0.002 0.000 0.198 53 Q C 2.300 177.777 176.000 -0.872 0.000 0.969 53 Q CA 1.235 56.637 55.803 -0.668 0.000 0.838 53 Q CB 0.051 28.402 28.738 -0.645 0.000 0.900 53 Q HN 0.181 nan 8.270 nan 0.000 0.436 54 V N 1.225 120.807 119.914 -0.555 0.000 2.287 54 V HA -0.306 3.812 4.120 -0.002 0.000 0.248 54 V C 2.170 178.078 176.094 -0.310 0.000 1.053 54 V CA 1.735 63.740 62.300 -0.493 0.000 1.027 54 V CB -0.517 31.175 31.823 -0.218 0.000 0.646 54 V HN 0.365 nan 8.190 nan 0.000 0.447 55 I N -0.447 120.010 120.570 -0.188 0.000 2.226 55 I HA -0.301 3.867 4.170 -0.002 0.000 0.245 55 I C 2.680 178.831 176.117 0.057 0.000 1.100 55 I CA 1.878 63.146 61.300 -0.054 0.000 1.374 55 I CB -0.436 37.574 38.000 0.017 0.000 1.057 55 I HN 0.404 nan 8.210 nan 0.000 0.413 56 Q N 0.726 120.507 119.800 -0.033 0.000 2.030 56 Q HA -0.231 4.108 4.340 -0.002 0.000 0.204 56 Q C 2.353 178.478 176.000 0.209 0.000 0.986 56 Q CA 1.976 57.823 55.803 0.073 0.000 0.843 56 Q CB -0.255 28.447 28.738 -0.061 0.000 0.904 56 Q HN 0.580 nan 8.270 nan 0.000 0.420 57 Y N -0.258 120.005 120.300 -0.061 0.000 2.181 57 Y HA -0.174 4.374 4.550 -0.003 0.000 0.288 57 Y C 2.624 178.560 175.900 0.060 0.000 1.146 57 Y CA 0.876 58.941 58.100 -0.059 0.000 1.164 57 Y CB -0.096 38.174 38.460 -0.315 0.000 0.982 57 Y HN 0.222 nan 8.280 nan 0.000 0.515 58 T N -0.724 113.942 114.554 0.187 0.000 2.788 58 T HA -0.229 4.119 4.350 -0.002 0.000 0.268 58 T C 1.315 176.064 174.700 0.083 0.000 1.044 58 T CA 1.331 63.514 62.100 0.140 0.000 1.139 58 T CB -0.563 68.314 68.868 0.016 0.000 0.867 58 T HN 0.473 nan 8.240 nan 0.000 0.454 59 W N 1.651 122.985 121.300 0.057 0.000 2.388 59 W HA -0.047 4.612 4.660 -0.002 0.000 0.294 59 W C 2.424 178.970 176.519 0.046 0.000 1.212 59 W CA 0.502 57.867 57.345 0.034 0.000 1.271 59 W CB 0.005 29.473 29.460 0.014 0.000 1.126 59 W HN 0.368 nan 8.180 nan 0.000 0.535 60 E N -0.322 120.073 120.200 0.324 0.000 2.077 60 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 60 E C 2.117 178.818 176.600 0.169 0.000 0.989 60 E CA 1.472 57.997 56.400 0.209 0.000 0.800 60 E CB -0.421 29.369 29.700 0.152 0.000 0.746 60 E HN 0.356 nan 8.360 nan 0.000 0.452 61 M N 0.272 119.957 119.600 0.142 0.000 2.132 61 M HA -0.125 4.353 4.480 -0.002 0.000 0.263 61 M C 2.385 178.753 176.300 0.114 0.000 1.065 61 M CA 1.272 56.626 55.300 0.090 0.000 1.122 61 M CB -0.361 32.269 32.600 0.050 0.000 1.365 61 M HN 0.084 nan 8.290 nan 0.000 0.411 62 T N 0.414 115.032 114.554 0.108 0.000 2.674 62 T HA -0.156 4.192 4.350 -0.002 0.000 0.265 62 T C 1.312 176.100 174.700 0.148 0.000 1.039 62 T CA 1.605 63.755 62.100 0.084 0.000 1.150 62 T CB -0.433 68.440 68.868 0.008 0.000 0.864 62 T HN 0.314 nan 8.240 nan 0.000 0.427 63 D N -0.052 120.488 120.400 0.234 0.000 2.149 63 D HA -0.088 4.550 4.640 -0.002 0.000 0.198 63 D C 1.693 178.041 176.300 0.079 0.000 0.990 63 D CA 0.937 55.036 54.000 0.166 0.000 0.839 63 D CB -0.431 40.462 40.800 0.155 0.000 0.948 63 D HN 0.433 nan 8.370 nan 0.000 0.460 64 Y N 1.133 121.422 120.300 -0.018 0.000 2.145 64 Y HA -0.140 4.409 4.550 -0.002 0.000 0.286 64 Y C 2.219 178.049 175.900 -0.118 0.000 1.145 64 Y CA 1.364 59.405 58.100 -0.098 0.000 1.148 64 Y CB -0.281 38.087 38.460 -0.153 0.000 0.981 64 Y HN -0.072 nan 8.280 nan 0.000 0.507 65 L N -1.471 119.748 121.223 -0.007 0.000 2.109 65 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 65 L C 2.313 179.134 176.870 -0.081 0.000 1.086 65 L CA 0.799 55.608 54.840 -0.051 0.000 0.760 65 L CB -0.671 41.416 42.059 0.047 0.000 0.910 65 L HN 0.107 nan 8.230 nan 0.000 0.437 66 V N 0.178 120.065 119.914 -0.045 0.000 2.332 66 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 66 V C 2.279 178.325 176.094 -0.080 0.000 1.055 66 V CA 1.804 64.081 62.300 -0.039 0.000 1.038 66 V CB -0.454 31.375 31.823 0.010 0.000 0.651 66 V HN 0.484 nan 8.190 nan 0.000 0.450 67 E N -0.555 119.566 120.200 -0.131 0.000 2.268 67 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 67 E C 2.010 178.487 176.600 -0.205 0.000 0.995 67 E CA 0.573 56.873 56.400 -0.166 0.000 0.836 67 E CB -0.058 29.519 29.700 -0.206 0.000 0.763 67 E HN 0.532 nan 8.360 nan 0.000 0.491 68 Q N -0.591 119.058 119.800 -0.251 0.000 2.403 68 Q HA 0.058 4.397 4.340 -0.002 0.000 0.203 68 Q C 1.045 176.995 176.000 -0.083 0.000 0.932 68 Q CA 0.718 56.401 55.803 -0.199 0.000 0.945 68 Q CB 1.090 29.692 28.738 -0.227 0.000 1.045 68 Q HN 0.407 nan 8.270 nan 0.000 0.511 69 G N 1.713 110.470 108.800 -0.072 0.000 2.130 69 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.216 69 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.216 69 G C 0.287 175.174 174.900 -0.023 0.000 0.999 69 G CA 0.214 45.290 45.100 -0.039 0.000 0.686 69 G HN 0.446 nan 8.290 nan 0.000 0.515 70 I N -1.616 118.939 120.570 -0.024 0.000 2.836 70 I HA 0.523 4.692 4.170 -0.002 0.000 0.285 70 I C 1.312 177.409 176.117 -0.034 0.000 1.174 70 I CA 0.154 61.443 61.300 -0.019 0.000 1.405 70 I CB 0.772 38.759 38.000 -0.022 0.000 1.385 70 I HN 0.187 nan 8.210 nan 0.000 0.594 71 K N 4.735 125.113 120.400 -0.037 0.000 2.355 71 K HA 0.385 4.704 4.320 -0.002 0.000 0.198 71 K C 0.101 176.651 176.600 -0.084 0.000 1.039 71 K CA -0.115 56.142 56.287 -0.048 0.000 1.075 71 K CB 0.696 33.181 32.500 -0.025 0.000 0.870 71 K HN 0.833 nan 8.250 nan 0.000 0.540 72 M N 1.271 120.813 119.600 -0.097 0.000 2.471 72 M HA 0.333 4.812 4.480 -0.002 0.000 0.284 72 M C -2.381 173.814 176.300 -0.175 0.000 1.203 72 M CA -1.090 54.127 55.300 -0.139 0.000 0.915 72 M CB 2.272 34.802 32.600 -0.117 0.000 1.734 72 M HN 0.104 nan 8.290 nan 0.000 0.485 73 L N 4.372 125.478 121.223 -0.196 0.000 2.362 73 L HA 0.806 5.145 4.340 -0.002 0.000 0.275 73 L C -1.817 174.893 176.870 -0.267 0.000 0.998 73 L CA -0.453 54.250 54.840 -0.227 0.000 0.820 73 L CB 2.204 44.162 42.059 -0.168 0.000 1.270 73 L HN 0.529 nan 8.230 nan 0.000 0.415 74 V N 6.482 126.172 119.914 -0.374 0.000 2.409 74 V HA 0.437 4.556 4.120 -0.002 0.000 0.291 74 V C 0.085 176.090 176.094 -0.147 0.000 1.020 74 V CA -0.431 61.688 62.300 -0.303 0.000 0.848 74 V CB 1.522 33.033 31.823 -0.519 0.000 0.990 74 V HN 0.593 nan 8.190 nan 0.000 0.430 75 I N 4.342 124.861 120.570 -0.085 0.000 2.281 75 I HA 0.292 4.461 4.170 -0.002 0.000 0.293 75 I C 1.345 177.473 176.117 0.019 0.000 1.085 75 I CA -0.131 61.141 61.300 -0.046 0.000 1.257 75 I CB 1.437 39.396 38.000 -0.069 0.000 1.430 75 I HN 0.742 nan 8.210 nan 0.000 0.489 76 A N 5.704 128.569 122.820 0.076 0.000 2.169 76 A HA 0.010 4.329 4.320 -0.002 0.000 0.212 76 A C 0.964 178.611 177.584 0.106 0.000 1.153 76 A CA 0.138 52.262 52.037 0.145 0.000 0.756 76 A CB -0.393 18.775 19.000 0.280 0.000 0.813 76 A HN 0.796 nan 8.150 nan 0.000 0.471 77 C N -2.263 117.072 119.300 0.058 0.000 2.397 77 C HA 0.535 4.994 4.460 -0.002 0.000 0.343 77 C C 1.266 176.278 174.990 0.037 0.000 1.188 77 C CA -0.752 58.296 59.018 0.049 0.000 1.992 77 C CB 0.237 27.982 27.740 0.009 0.000 2.358 77 C HN 0.540 nan 8.230 nan 0.000 0.518 78 N N 0.844 119.569 118.700 0.041 0.000 2.069 78 N HA -0.146 4.593 4.740 -0.002 0.000 0.191 78 N C 1.524 177.047 175.510 0.021 0.000 1.031 78 N CA 1.948 55.011 53.050 0.022 0.000 0.852 78 N CB -0.159 38.350 38.487 0.036 0.000 1.018 78 N HN 0.817 nan 8.380 nan 0.000 0.423 79 T N 0.846 115.433 114.554 0.054 0.000 2.708 79 T HA -0.100 4.249 4.350 -0.002 0.000 0.266 79 T C 2.111 176.858 174.700 0.079 0.000 1.037 79 T CA 1.246 63.392 62.100 0.078 0.000 1.146 79 T CB -0.333 68.621 68.868 0.144 0.000 0.865 79 T HN 0.327 nan 8.240 nan 0.000 0.435 80 A N 1.180 124.067 122.820 0.112 0.000 1.933 80 A HA -0.117 4.201 4.320 -0.002 0.000 0.218 80 A C 2.551 180.135 177.584 0.000 0.000 1.175 80 A CA 2.017 54.106 52.037 0.087 0.000 0.628 80 A CB -1.216 17.852 19.000 0.113 0.000 0.814 80 A HN 0.464 nan 8.150 nan 0.000 0.444 81 T N 0.125 114.673 114.554 -0.010 0.000 2.708 81 T HA -0.011 4.337 4.350 -0.002 0.000 0.266 81 T C 2.209 176.877 174.700 -0.054 0.000 1.037 81 T CA 1.644 63.718 62.100 -0.043 0.000 1.146 81 T CB -0.379 68.461 68.868 -0.046 0.000 0.865 81 T HN 0.585 nan 8.240 nan 0.000 0.435 82 A N 0.413 123.206 122.820 -0.044 0.000 1.968 82 A HA 0.064 4.382 4.320 -0.002 0.000 0.217 82 A C 2.440 180.000 177.584 -0.039 0.000 1.169 82 A CA 1.081 53.089 52.037 -0.049 0.000 0.638 82 A CB -0.449 18.524 19.000 -0.044 0.000 0.812 82 A HN 0.378 nan 8.150 nan 0.000 0.446 83 V N -1.623 118.273 119.914 -0.029 0.000 2.672 83 V HA 0.149 4.267 4.120 -0.002 0.000 0.242 83 V C 2.523 178.587 176.094 -0.051 0.000 1.059 83 V CA 1.487 63.768 62.300 -0.033 0.000 1.081 83 V CB -0.251 31.558 31.823 -0.023 0.000 0.752 83 V HN 0.517 nan 8.190 nan 0.000 0.472 84 A N -0.900 121.879 122.820 -0.069 0.000 2.229 84 A HA 0.255 4.573 4.320 -0.002 0.000 0.211 84 A C 1.900 179.381 177.584 -0.170 0.000 1.193 84 A CA 0.276 52.239 52.037 -0.124 0.000 0.879 84 A CB -0.087 18.816 19.000 -0.161 0.000 0.911 84 A HN 0.392 nan 8.150 nan 0.000 0.492 85 L N -0.096 121.048 121.223 -0.133 0.000 1.990 85 L HA -0.231 4.107 4.340 -0.002 0.000 0.213 85 L C 2.339 179.132 176.870 -0.128 0.000 1.072 85 L CA 2.070 56.825 54.840 -0.142 0.000 0.755 85 L CB -0.191 41.807 42.059 -0.101 0.000 0.889 85 L HN 0.309 nan 8.230 nan 0.000 0.432 86 E N -0.087 120.061 120.200 -0.088 0.000 2.085 86 E HA -0.309 4.039 4.350 -0.002 0.000 0.194 86 E C 1.978 178.549 176.600 -0.049 0.000 0.994 86 E CA 1.696 58.061 56.400 -0.060 0.000 0.801 86 E CB -0.257 29.419 29.700 -0.039 0.000 0.743 86 E HN 0.663 nan 8.360 nan 0.000 0.453 87 E N 0.369 120.539 120.200 -0.050 0.000 2.072 87 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 87 E C 2.245 178.843 176.600 -0.002 0.000 0.985 87 E CA 0.743 57.151 56.400 0.014 0.000 0.801 87 E CB -0.057 29.683 29.700 0.066 0.000 0.750 87 E HN 0.194 nan 8.360 nan 0.000 0.452 88 I N 0.904 121.329 120.570 -0.242 0.000 2.252 88 I HA -0.243 3.925 4.170 -0.002 0.000 0.245 88 I C 2.732 178.739 176.117 -0.183 0.000 1.102 88 I CA 1.093 62.114 61.300 -0.465 0.000 1.385 88 I CB -0.283 37.256 38.000 -0.769 0.000 1.064 88 I HN 0.099 nan 8.210 nan 0.000 0.414 89 K N 1.401 121.715 120.400 -0.142 0.000 2.097 89 K HA -0.188 4.131 4.320 -0.002 0.000 0.206 89 K C 2.137 178.719 176.600 -0.029 0.000 1.049 89 K CA 1.542 57.778 56.287 -0.086 0.000 0.933 89 K CB -0.075 32.378 32.500 -0.078 0.000 0.717 89 K HN 0.304 nan 8.250 nan 0.000 0.442 90 A N 0.479 123.298 122.820 -0.001 0.000 2.014 90 A HA 0.016 4.335 4.320 -0.002 0.000 0.218 90 A C 2.146 179.768 177.584 0.063 0.000 1.163 90 A CA 1.519 53.574 52.037 0.029 0.000 0.652 90 A CB -0.403 18.618 19.000 0.034 0.000 0.808 90 A HN 0.455 nan 8.150 nan 0.000 0.449 91 A N -0.713 122.179 122.820 0.120 0.000 1.984 91 A HA 0.406 4.725 4.320 -0.002 0.000 0.214 91 A C 1.069 178.741 177.584 0.148 0.000 1.173 91 A CA 0.093 52.237 52.037 0.178 0.000 0.673 91 A CB -0.224 19.001 19.000 0.375 0.000 0.830 91 A HN 0.401 nan 8.150 nan 0.000 0.453 92 L N -0.263 121.033 121.223 0.122 0.000 2.439 92 L HA 0.238 4.576 4.340 -0.002 0.000 0.261 92 L C 1.190 178.063 176.870 0.005 0.000 1.153 92 L CA -0.424 54.457 54.840 0.069 0.000 0.808 92 L CB 1.334 43.410 42.059 0.028 0.000 1.126 92 L HN 0.138 nan 8.230 nan 0.000 0.460 93 S N 0.837 116.528 115.700 -0.015 0.000 2.503 93 S HA 0.205 4.674 4.470 -0.002 0.000 0.215 93 S C 0.483 175.018 174.600 -0.109 0.000 1.003 93 S CA -0.303 57.871 58.200 -0.043 0.000 0.910 93 S CB -0.085 63.100 63.200 -0.025 0.000 0.790 93 S HN 0.500 nan 8.310 nan 0.000 0.514 94 I N 0.166 120.665 120.570 -0.119 0.000 2.612 94 I HA 0.494 4.663 4.170 -0.002 0.000 0.295 94 I C -3.026 172.937 176.117 -0.256 0.000 1.011 94 I CA -2.750 58.436 61.300 -0.191 0.000 1.326 94 I CB 0.242 38.160 38.000 -0.136 0.000 1.427 94 I HN -0.233 nan 8.210 nan 0.000 0.537 95 P HA 0.221 nan 4.420 nan 0.000 0.271 95 P C -1.038 176.141 177.300 -0.202 0.000 1.218 95 P CA -0.123 62.760 63.100 -0.362 0.000 0.780 95 P CB 0.986 32.409 31.700 -0.462 0.000 0.901 96 V N 4.555 124.380 119.914 -0.147 0.000 2.577 96 V HA 0.496 4.615 4.120 -0.002 0.000 0.303 96 V C -0.188 175.847 176.094 -0.098 0.000 1.042 96 V CA -0.515 61.706 62.300 -0.133 0.000 0.872 96 V CB 1.937 33.678 31.823 -0.138 0.000 0.998 96 V HN 0.489 nan 8.190 nan 0.000 0.423 97 I N 2.572 123.083 120.570 -0.099 0.000 2.730 97 I HA 0.886 5.054 4.170 -0.002 0.000 0.298 97 I C 0.382 176.462 176.117 -0.062 0.000 1.089 97 I CA -0.229 61.032 61.300 -0.065 0.000 1.041 97 I CB 2.249 40.223 38.000 -0.042 0.000 1.235 97 I HN 0.748 nan 8.210 nan 0.000 0.423 98 G N 3.616 112.390 108.800 -0.044 0.000 2.705 98 G HA2 0.486 4.445 3.960 -0.002 0.000 0.299 98 G HA3 0.486 4.445 3.960 -0.002 0.000 0.299 98 G C -0.187 174.709 174.900 -0.006 0.000 1.315 98 G CA -0.264 44.816 45.100 -0.034 0.000 1.045 98 G HN 0.667 nan 8.290 nan 0.000 0.517 99 V N -1.654 118.262 119.914 0.003 0.000 2.982 99 V HA 0.491 4.610 4.120 -0.002 0.000 0.368 99 V C 0.788 176.896 176.094 0.023 0.000 1.350 99 V CA -0.090 62.233 62.300 0.039 0.000 1.251 99 V CB -0.982 30.887 31.823 0.076 0.000 1.284 99 V HN 0.593 nan 8.190 nan 0.000 0.533 100 I N -1.073 119.459 120.570 -0.062 0.000 3.739 100 I HA 0.168 4.337 4.170 -0.002 0.000 0.272 100 I C 2.092 178.148 176.117 -0.102 0.000 1.167 100 I CA 0.292 61.462 61.300 -0.215 0.000 1.386 100 I CB 0.323 38.074 38.000 -0.416 0.000 1.490 100 I HN 0.216 nan 8.210 nan 0.000 0.452 101 L N 1.519 122.698 121.223 -0.073 0.000 2.046 101 L HA -0.123 4.215 4.340 -0.002 0.000 0.208 101 L C -0.460 176.423 176.870 0.022 0.000 1.077 101 L CA 1.906 56.730 54.840 -0.026 0.000 0.747 101 L CB -1.682 40.358 42.059 -0.032 0.000 0.896 101 L HN 0.155 nan 8.230 nan 0.000 0.432 102 P HA -0.150 nan 4.420 nan 0.000 0.215 102 P C 1.536 178.880 177.300 0.074 0.000 1.153 102 P CA 1.753 64.881 63.100 0.047 0.000 0.853 102 P CB -0.161 31.568 31.700 0.048 0.000 0.788 103 G N -1.389 107.481 108.800 0.117 0.000 2.408 103 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.217 103 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.217 103 G C 1.458 176.451 174.900 0.155 0.000 1.150 103 G CA 1.305 46.494 45.100 0.149 0.000 0.776 103 G HN 0.178 nan 8.290 nan 0.000 0.542 104 T N 0.191 114.857 114.554 0.187 0.000 2.708 104 T HA -0.095 4.254 4.350 -0.002 0.000 0.266 104 T C 2.315 177.066 174.700 0.084 0.000 1.037 104 T CA 1.251 63.446 62.100 0.157 0.000 1.146 104 T CB -0.132 68.808 68.868 0.121 0.000 0.865 104 T HN 0.295 nan 8.240 nan 0.000 0.435 105 R N 0.914 121.450 120.500 0.060 0.000 2.083 105 R HA -0.103 4.235 4.340 -0.002 0.000 0.237 105 R C 2.582 178.904 176.300 0.037 0.000 1.137 105 R CA 1.602 57.725 56.100 0.038 0.000 0.951 105 R CB -0.485 29.831 30.300 0.027 0.000 0.851 105 R HN 0.381 nan 8.270 nan 0.000 0.434 106 A N 0.553 123.399 122.820 0.044 0.000 1.933 106 A HA -0.086 4.232 4.320 -0.002 0.000 0.218 106 A C 2.341 179.944 177.584 0.032 0.000 1.175 106 A CA 1.636 53.694 52.037 0.036 0.000 0.628 106 A CB -0.704 18.320 19.000 0.039 0.000 0.814 106 A HN 0.557 nan 8.150 nan 0.000 0.444 107 A N -0.557 122.286 122.820 0.039 0.000 1.902 107 A HA -0.011 4.307 4.320 -0.002 0.000 0.217 107 A C 2.213 179.813 177.584 0.026 0.000 1.181 107 A CA 1.766 53.821 52.037 0.029 0.000 0.623 107 A CB -0.960 18.060 19.000 0.033 0.000 0.818 107 A HN 0.393 nan 8.150 nan 0.000 0.443 108 V N 0.254 120.186 119.914 0.031 0.000 2.407 108 V HA -0.273 3.845 4.120 -0.002 0.000 0.248 108 V C 2.414 178.519 176.094 0.019 0.000 1.055 108 V CA 2.355 64.670 62.300 0.025 0.000 1.049 108 V CB -0.628 31.210 31.823 0.026 0.000 0.662 108 V HN 0.550 nan 8.190 nan 0.000 0.455 109 K N -0.334 120.077 120.400 0.019 0.000 2.155 109 K HA -0.095 4.224 4.320 -0.002 0.000 0.203 109 K C 2.141 178.749 176.600 0.013 0.000 1.052 109 K CA 0.966 57.262 56.287 0.015 0.000 0.948 109 K CB -0.089 32.420 32.500 0.016 0.000 0.728 109 K HN 0.385 nan 8.250 nan 0.000 0.448 110 K N 0.306 120.715 120.400 0.014 0.000 2.284 110 K HA 0.010 4.329 4.320 -0.002 0.000 0.198 110 K C 0.914 177.520 176.600 0.010 0.000 1.048 110 K CA 0.219 56.514 56.287 0.012 0.000 0.987 110 K CB 0.378 32.885 32.500 0.012 0.000 0.800 110 K HN -0.022 nan 8.250 nan 0.000 0.486 111 T N 0.701 115.261 114.554 0.010 0.000 2.930 111 T HA -0.004 4.345 4.350 -0.002 0.000 0.306 111 T C 0.821 175.526 174.700 0.008 0.000 1.045 111 T CA 0.012 62.117 62.100 0.009 0.000 1.134 111 T CB 0.835 69.709 68.868 0.010 0.000 0.961 111 T HN 0.046 nan 8.240 nan 0.000 0.545 112 Q N 2.524 122.328 119.800 0.006 0.000 2.471 112 Q HA 0.084 4.423 4.340 -0.002 0.000 0.241 112 Q C 1.589 177.592 176.000 0.005 0.000 0.886 112 Q CA 0.486 56.293 55.803 0.006 0.000 0.953 112 Q CB -0.108 28.633 28.738 0.005 0.000 1.108 112 Q HN 0.874 nan 8.270 nan 0.000 0.575 113 N N 0.700 119.403 118.700 0.005 0.000 2.270 113 N HA 0.030 4.768 4.740 -0.002 0.000 0.198 113 N C -0.132 175.381 175.510 0.006 0.000 1.117 113 N CA 0.072 53.125 53.050 0.005 0.000 0.845 113 N CB 0.271 38.761 38.487 0.004 0.000 0.980 113 N HN 0.048 nan 8.380 nan 0.000 0.486 114 K N -1.123 119.281 120.400 0.007 0.000 3.274 114 K HA -0.160 4.159 4.320 -0.002 0.000 0.300 114 K C -0.818 175.787 176.600 0.008 0.000 1.230 114 K CA 0.882 57.174 56.287 0.008 0.000 0.884 114 K CB -1.122 31.383 32.500 0.008 0.000 1.242 114 K HN 0.354 nan 8.250 nan 0.000 0.467 115 Q N 1.037 120.841 119.800 0.006 0.000 2.421 115 Q HA 0.325 4.664 4.340 -0.002 0.000 0.242 115 Q C -0.261 175.742 176.000 0.004 0.000 1.024 115 Q CA -0.097 55.709 55.803 0.005 0.000 0.891 115 Q CB 1.385 30.126 28.738 0.004 0.000 1.222 115 Q HN 0.045 nan 8.270 nan 0.000 0.483 116 V N 0.986 120.903 119.914 0.005 0.000 2.513 116 V HA 0.843 4.962 4.120 -0.002 0.000 0.299 116 V C 0.484 176.576 176.094 -0.004 0.000 1.035 116 V CA -0.809 61.492 62.300 0.002 0.000 0.889 116 V CB 2.029 33.856 31.823 0.007 0.000 0.988 116 V HN 0.759 nan 8.190 nan 0.000 0.440 117 G N 3.240 112.032 108.800 -0.013 0.000 2.473 117 G HA2 0.782 4.741 3.960 -0.002 0.000 0.321 117 G HA3 0.782 4.741 3.960 -0.002 0.000 0.321 117 G C -1.429 173.440 174.900 -0.051 0.000 1.200 117 G CA -0.530 44.557 45.100 -0.021 0.000 0.963 117 G HN 0.566 nan 8.290 nan 0.000 0.483 118 I N 1.167 121.698 120.570 -0.064 0.000 2.644 118 I HA 0.523 4.692 4.170 -0.002 0.000 0.291 118 I C -1.109 174.962 176.117 -0.077 0.000 1.180 118 I CA -1.109 60.110 61.300 -0.136 0.000 1.040 118 I CB 1.774 39.635 38.000 -0.233 0.000 1.255 118 I HN 0.615 nan 8.210 nan 0.000 0.422 119 I N 4.863 125.408 120.570 -0.042 0.000 2.603 119 I HA 1.031 5.200 4.170 -0.002 0.000 0.300 119 I C -0.003 176.184 176.117 0.116 0.000 1.017 119 I CA -0.489 60.843 61.300 0.053 0.000 1.098 119 I CB 2.071 40.141 38.000 0.117 0.000 1.279 119 I HN 0.651 nan 8.210 nan 0.000 0.437 120 G N 2.279 111.160 108.800 0.135 0.000 2.376 120 G HA2 0.431 4.389 3.960 -0.002 0.000 0.303 120 G HA3 0.431 4.389 3.960 -0.002 0.000 0.303 120 G C -0.763 174.173 174.900 0.061 0.000 1.276 120 G CA -0.151 44.973 45.100 0.039 0.000 0.847 120 G HN 0.883 nan 8.290 nan 0.000 0.487 121 T N -1.248 113.313 114.554 0.011 0.000 2.860 121 T HA 0.338 4.687 4.350 -0.002 0.000 0.299 121 T C 1.652 176.359 174.700 0.012 0.000 1.045 121 T CA 0.216 62.328 62.100 0.021 0.000 1.071 121 T CB 1.259 70.134 68.868 0.012 0.000 0.985 121 T HN 0.821 nan 8.240 nan 0.000 0.537 122 I N 1.268 121.840 120.570 0.004 0.000 2.361 122 I HA -0.004 4.165 4.170 -0.002 0.000 0.251 122 I C 2.332 178.459 176.117 0.017 0.000 1.133 122 I CA 1.755 63.057 61.300 0.004 0.000 1.413 122 I CB -0.809 37.191 38.000 -0.000 0.000 1.073 122 I HN 0.935 nan 8.210 nan 0.000 0.424 123 G N -0.467 108.347 108.800 0.023 0.000 2.421 123 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.216 123 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.216 123 G C 1.530 176.451 174.900 0.035 0.000 1.171 123 G CA 1.272 46.389 45.100 0.029 0.000 0.775 123 G HN 0.344 nan 8.290 nan 0.000 0.543 124 T N 0.721 115.300 114.554 0.042 0.000 2.737 124 T HA -0.089 4.260 4.350 -0.002 0.000 0.265 124 T C 2.575 177.321 174.700 0.078 0.000 1.038 124 T CA 1.214 63.354 62.100 0.066 0.000 1.144 124 T CB -0.247 68.676 68.868 0.091 0.000 0.866 124 T HN 0.046 nan 8.240 nan 0.000 0.434 125 V N 1.639 121.588 119.914 0.058 0.000 2.295 125 V HA -0.136 3.982 4.120 -0.002 0.000 0.246 125 V C 2.570 178.689 176.094 0.040 0.000 1.049 125 V CA 1.411 63.742 62.300 0.051 0.000 1.024 125 V CB -0.395 31.442 31.823 0.023 0.000 0.648 125 V HN 0.337 nan 8.190 nan 0.000 0.447 126 K N 0.817 121.234 120.400 0.028 0.000 2.211 126 K HA -0.085 4.234 4.320 -0.002 0.000 0.203 126 K C 2.396 179.009 176.600 0.022 0.000 1.050 126 K CA 1.570 57.870 56.287 0.021 0.000 0.945 126 K CB -0.637 31.873 32.500 0.016 0.000 0.732 126 K HN 0.679 nan 8.250 nan 0.000 0.451 127 S N 0.512 116.228 115.700 0.026 0.000 2.447 127 S HA -0.139 4.330 4.470 -0.002 0.000 0.233 127 S C 0.814 175.424 174.600 0.017 0.000 1.006 127 S CA 0.613 58.824 58.200 0.017 0.000 0.957 127 S CB -0.151 63.057 63.200 0.013 0.000 0.773 127 S HN 0.353 nan 8.310 nan 0.000 0.507 128 Q N -0.874 118.946 119.800 0.034 0.000 2.452 128 Q HA -0.287 4.051 4.340 -0.002 0.000 0.248 128 Q C 1.372 177.391 176.000 0.031 0.000 0.874 128 Q CA 0.536 56.363 55.803 0.040 0.000 1.208 128 Q CB -2.377 26.375 28.738 0.024 0.000 1.569 128 Q HN 0.773 nan 8.270 nan 0.000 0.579 129 A N 0.058 122.883 122.820 0.007 0.000 1.892 129 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 129 A C 1.406 178.934 177.584 -0.093 0.000 1.188 129 A CA 1.963 53.956 52.037 -0.073 0.000 0.631 129 A CB -0.659 18.252 19.000 -0.149 0.000 0.822 129 A HN 0.535 nan 8.150 nan 0.000 0.447 130 Y N -0.761 119.539 120.300 -0.001 0.000 2.184 130 Y HA -0.140 4.409 4.550 -0.002 0.000 0.290 130 Y C 2.565 178.466 175.900 0.002 0.000 1.129 130 Y CA 1.649 59.750 58.100 0.001 0.000 1.144 130 Y CB -0.169 38.293 38.460 0.002 0.000 0.995 130 Y HN 0.504 nan 8.280 nan 0.000 0.513 131 E N 0.745 121.044 120.200 0.164 0.000 2.058 131 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 131 E C 1.910 178.545 176.600 0.059 0.000 0.997 131 E CA 1.583 58.038 56.400 0.092 0.000 0.801 131 E CB -0.025 29.713 29.700 0.064 0.000 0.746 131 E HN 0.416 nan 8.360 nan 0.000 0.450 132 K N -0.052 120.370 120.400 0.038 0.000 2.057 132 K HA -0.109 4.209 4.320 -0.002 0.000 0.207 132 K C 2.190 178.797 176.600 0.010 0.000 1.049 132 K CA 1.047 57.344 56.287 0.015 0.000 0.931 132 K CB -0.149 32.351 32.500 -0.000 0.000 0.714 132 K HN 0.139 nan 8.250 nan 0.000 0.440 133 A N 1.420 124.242 122.820 0.003 0.000 1.902 133 A HA -0.133 4.185 4.320 -0.002 0.000 0.217 133 A C 2.133 179.733 177.584 0.027 0.000 1.181 133 A CA 1.244 53.278 52.037 -0.004 0.000 0.623 133 A CB -0.608 18.368 19.000 -0.040 0.000 0.818 133 A HN 0.145 nan 8.150 nan 0.000 0.443 134 L N -0.742 120.515 121.223 0.058 0.000 2.017 134 L HA -0.187 4.151 4.340 -0.002 0.000 0.208 134 L C 2.540 179.431 176.870 0.035 0.000 1.073 134 L CA 1.753 56.628 54.840 0.058 0.000 0.745 134 L CB -0.376 41.728 42.059 0.076 0.000 0.894 134 L HN 0.325 nan 8.230 nan 0.000 0.432 135 K N -0.171 120.247 120.400 0.031 0.000 2.283 135 K HA -0.139 4.180 4.320 -0.002 0.000 0.202 135 K C 1.833 178.441 176.600 0.014 0.000 1.048 135 K CA 0.902 57.202 56.287 0.021 0.000 0.948 135 K CB -0.022 32.489 32.500 0.019 0.000 0.742 135 K HN 0.388 nan 8.250 nan 0.000 0.458 136 E N 0.672 120.878 120.200 0.011 0.000 2.268 136 E HA -0.131 4.218 4.350 -0.002 0.000 0.195 136 E C 1.535 178.138 176.600 0.006 0.000 0.995 136 E CA 0.894 57.297 56.400 0.005 0.000 0.836 136 E CB 0.203 29.903 29.700 -0.000 0.000 0.763 136 E HN 0.251 nan 8.360 nan 0.000 0.491 137 K N -0.016 120.390 120.400 0.010 0.000 2.141 137 K HA 0.091 4.410 4.320 -0.002 0.000 0.202 137 K C 0.207 176.814 176.600 0.011 0.000 1.045 137 K CA 0.536 56.829 56.287 0.010 0.000 0.971 137 K CB 0.998 33.507 32.500 0.015 0.000 0.795 137 K HN -0.158 nan 8.250 nan 0.000 0.459 138 V N 3.361 123.284 119.914 0.014 0.000 2.443 138 V HA 0.109 4.228 4.120 -0.002 0.000 0.272 138 V C -2.097 174.005 176.094 0.013 0.000 1.002 138 V CA -1.165 61.143 62.300 0.013 0.000 0.840 138 V CB 1.568 33.399 31.823 0.014 0.000 1.042 138 V HN 0.073 nan 8.190 nan 0.000 0.446 139 P HA -0.125 nan 4.420 nan 0.000 0.222 139 P C 0.800 178.106 177.300 0.010 0.000 1.147 139 P CA 1.093 64.199 63.100 0.010 0.000 0.790 139 P CB 0.593 32.298 31.700 0.008 0.000 0.780 140 E N -0.238 119.968 120.200 0.009 0.000 2.482 140 E HA 0.034 4.383 4.350 -0.002 0.000 0.196 140 E C 0.823 177.429 176.600 0.010 0.000 1.047 140 E CA 0.032 56.437 56.400 0.008 0.000 0.869 140 E CB -0.726 28.979 29.700 0.007 0.000 0.836 140 E HN 0.324 nan 8.360 nan 0.000 0.520 141 L N 1.261 122.492 121.223 0.012 0.000 2.485 141 L HA 0.063 4.402 4.340 -0.002 0.000 0.275 141 L C 0.171 177.049 176.870 0.013 0.000 1.207 141 L CA 0.264 55.112 54.840 0.013 0.000 0.855 141 L CB 0.446 42.515 42.059 0.018 0.000 1.114 141 L HN -0.056 nan 8.230 nan 0.000 0.485 142 T N 3.033 117.594 114.554 0.011 0.000 2.781 142 T HA 0.381 4.730 4.350 -0.002 0.000 0.305 142 T C -0.111 174.596 174.700 0.011 0.000 1.001 142 T CA -0.376 61.730 62.100 0.010 0.000 0.950 142 T CB 0.897 69.769 68.868 0.007 0.000 0.955 142 T HN 0.206 nan 8.240 nan 0.000 0.471 143 V N 4.306 124.228 119.914 0.014 0.000 2.398 143 V HA 0.456 4.575 4.120 -0.002 0.000 0.286 143 V C 0.410 176.511 176.094 0.012 0.000 1.026 143 V CA -0.692 61.617 62.300 0.015 0.000 0.868 143 V CB 1.717 33.556 31.823 0.026 0.000 0.982 143 V HN 0.840 nan 8.190 nan 0.000 0.443 144 T N 3.550 118.107 114.554 0.006 0.000 2.772 144 T HA 0.412 4.761 4.350 -0.002 0.000 0.288 144 T C -0.089 174.610 174.700 -0.001 0.000 0.994 144 T CA -0.329 61.773 62.100 0.002 0.000 0.951 144 T CB 1.118 69.986 68.868 -0.001 0.000 0.933 144 T HN 0.626 nan 8.240 nan 0.000 0.447 145 S N 3.123 118.825 115.700 0.002 0.000 2.454 145 S HA 0.672 5.141 4.470 -0.002 0.000 0.306 145 S C -0.885 173.710 174.600 -0.009 0.000 1.100 145 S CA -0.745 57.455 58.200 -0.000 0.000 1.087 145 S CB 1.067 64.279 63.200 0.019 0.000 1.019 145 S HN 0.564 nan 8.310 nan 0.000 0.480 146 L N 3.314 124.525 121.223 -0.020 0.000 2.406 146 L HA 0.778 5.117 4.340 -0.002 0.000 0.272 146 L C -0.250 176.584 176.870 -0.061 0.000 0.980 146 L CA -0.453 54.364 54.840 -0.038 0.000 0.831 146 L CB 1.157 43.189 42.059 -0.045 0.000 1.253 146 L HN 0.716 nan 8.230 nan 0.000 0.406 147 A N 3.820 126.601 122.820 -0.065 0.000 2.388 147 A HA 0.500 4.819 4.320 -0.002 0.000 0.257 147 A C -0.139 177.330 177.584 -0.192 0.000 1.095 147 A CA -0.238 51.749 52.037 -0.084 0.000 0.791 147 A CB 0.084 19.052 19.000 -0.052 0.000 1.029 147 A HN 0.869 nan 8.150 nan 0.000 0.489 148 C N 4.553 123.675 119.300 -0.297 0.000 3.273 148 C HA 0.322 4.781 4.460 -0.002 0.000 0.227 148 C C -1.279 173.457 174.990 -0.424 0.000 1.409 148 C CA -0.671 57.933 59.018 -0.689 0.000 1.516 148 C CB -0.406 26.301 27.740 -1.720 0.000 1.853 148 C HN 0.801 nan 8.230 nan 0.000 0.472 149 P HA -0.225 nan 4.420 nan 0.000 0.222 149 P C 1.246 178.552 177.300 0.009 0.000 1.155 149 P CA 1.811 64.877 63.100 -0.056 0.000 0.890 149 P CB 0.148 31.826 31.700 -0.037 0.000 0.790 150 K N -2.649 117.782 120.400 0.053 0.000 2.374 150 K HA 0.148 4.466 4.320 -0.002 0.000 0.196 150 K C 1.847 178.603 176.600 0.259 0.000 1.023 150 K CA -0.008 56.362 56.287 0.138 0.000 1.103 150 K CB -0.182 32.393 32.500 0.126 0.000 0.848 150 K HN 0.209 nan 8.250 nan 0.000 0.528 151 F N 0.634 120.555 119.950 -0.048 0.000 2.095 151 F HA -0.300 4.225 4.527 -0.003 0.000 0.298 151 F C 2.284 178.090 175.800 0.010 0.000 1.104 151 F CA 0.551 58.492 58.000 -0.100 0.000 1.232 151 F CB -0.252 38.516 39.000 -0.387 0.000 0.987 151 F HN -0.200 nan 8.300 nan 0.000 0.475 152 V N 0.356 120.416 119.914 0.244 0.000 2.287 152 V HA -0.354 3.765 4.120 -0.002 0.000 0.248 152 V C 2.448 178.589 176.094 0.079 0.000 1.053 152 V CA 2.284 64.597 62.300 0.023 0.000 1.027 152 V CB -0.976 30.727 31.823 -0.199 0.000 0.646 152 V HN 0.484 nan 8.190 nan 0.000 0.447 153 S N -0.306 115.446 115.700 0.088 0.000 2.382 153 S HA -0.179 4.289 4.470 -0.002 0.000 0.228 153 S C 1.941 176.609 174.600 0.113 0.000 1.027 153 S CA 1.709 59.966 58.200 0.095 0.000 0.991 153 S CB -0.701 62.544 63.200 0.074 0.000 0.823 153 S HN 0.318 nan 8.310 nan 0.000 0.469 154 V N 1.653 121.629 119.914 0.103 0.000 2.343 154 V HA -0.128 3.990 4.120 -0.002 0.000 0.247 154 V C 2.681 178.855 176.094 0.134 0.000 1.051 154 V CA 1.710 64.055 62.300 0.076 0.000 1.036 154 V CB -0.767 31.063 31.823 0.012 0.000 0.654 154 V HN 0.478 nan 8.190 nan 0.000 0.451 155 V N -0.246 119.775 119.914 0.178 0.000 2.323 155 V HA -0.199 3.920 4.120 -0.002 0.000 0.244 155 V C 2.350 178.721 176.094 0.462 0.000 1.041 155 V CA 1.824 64.278 62.300 0.257 0.000 1.025 155 V CB -0.646 31.250 31.823 0.121 0.000 0.656 155 V HN 0.592 nan 8.190 nan 0.000 0.451 156 E N 0.293 120.769 120.200 0.459 0.000 2.265 156 E HA -0.135 4.214 4.350 -0.002 0.000 0.196 156 E C 2.006 178.761 176.600 0.258 0.000 0.996 156 E CA 1.307 57.967 56.400 0.433 0.000 0.832 156 E CB -0.123 29.766 29.700 0.314 0.000 0.756 156 E HN 0.485 nan 8.360 nan 0.000 0.491 157 S N 0.832 116.654 115.700 0.203 0.000 2.605 157 S HA 0.021 4.490 4.470 -0.002 0.000 0.217 157 S C 0.112 174.772 174.600 0.100 0.000 0.958 157 S CA -0.207 58.062 58.200 0.115 0.000 0.919 157 S CB 0.109 63.353 63.200 0.074 0.000 0.780 157 S HN 0.239 nan 8.310 nan 0.000 0.507 158 N N 2.178 121.000 118.700 0.203 0.000 2.725 158 N HA -0.130 4.609 4.740 -0.002 0.000 0.251 158 N C -0.400 174.995 175.510 -0.192 0.000 1.031 158 N CA 0.566 53.687 53.050 0.117 0.000 0.720 158 N CB -0.796 37.751 38.487 0.099 0.000 0.930 158 N HN 0.459 nan 8.380 nan 0.000 0.543 159 E N -0.604 119.508 120.200 -0.147 0.000 2.734 159 E HA 0.053 4.401 4.350 -0.002 0.000 0.211 159 E C 0.804 177.283 176.600 -0.203 0.000 0.991 159 E CA -0.223 56.062 56.400 -0.192 0.000 1.065 159 E CB -0.242 29.417 29.700 -0.067 0.000 1.047 159 E HN 0.643 nan 8.360 nan 0.000 0.470 160 Y N -1.666 118.556 120.300 -0.131 0.000 2.632 160 Y HA 0.132 4.680 4.550 -0.002 0.000 0.301 160 Y C 1.281 177.128 175.900 -0.089 0.000 1.172 160 Y CA 0.783 58.774 58.100 -0.183 0.000 1.328 160 Y CB -0.494 37.790 38.460 -0.293 0.000 1.016 160 Y HN 0.144 nan 8.280 nan 0.000 0.529 161 H N -0.651 118.270 119.070 -0.249 0.000 3.058 161 H HA 0.236 4.791 4.556 -0.002 0.000 0.266 161 H C 0.936 176.189 175.328 -0.125 0.000 1.135 161 H CA -0.076 55.886 56.048 -0.143 0.000 1.174 161 H CB 0.619 30.271 29.762 -0.184 0.000 1.581 161 H HN 0.337 nan 8.280 nan 0.000 0.553 162 S N 0.380 116.067 115.700 -0.021 0.000 2.634 162 S HA 0.006 4.474 4.470 -0.002 0.000 0.261 162 S C 1.840 176.421 174.600 -0.032 0.000 1.271 162 S CA -0.045 58.133 58.200 -0.036 0.000 0.985 162 S CB 1.527 64.694 63.200 -0.055 0.000 0.968 162 S HN 0.325 nan 8.310 nan 0.000 0.568 163 S N -0.005 115.676 115.700 -0.032 0.000 2.428 163 S HA -0.076 4.393 4.470 -0.002 0.000 0.230 163 S C 1.716 176.298 174.600 -0.030 0.000 1.014 163 S CA 0.830 59.012 58.200 -0.030 0.000 0.957 163 S CB -1.034 62.151 63.200 -0.025 0.000 0.784 163 S HN 0.570 nan 8.310 nan 0.000 0.499 164 V N 2.434 122.330 119.914 -0.030 0.000 2.407 164 V HA -0.104 4.015 4.120 -0.002 0.000 0.248 164 V C 3.107 179.178 176.094 -0.038 0.000 1.055 164 V CA 1.628 63.913 62.300 -0.025 0.000 1.049 164 V CB -1.481 30.330 31.823 -0.020 0.000 0.662 164 V HN 0.665 nan 8.190 nan 0.000 0.455 165 A N -0.103 122.684 122.820 -0.055 0.000 1.898 165 A HA -0.194 4.125 4.320 -0.002 0.000 0.216 165 A C 2.296 179.812 177.584 -0.114 0.000 1.181 165 A CA 1.734 53.714 52.037 -0.096 0.000 0.620 165 A CB -0.397 18.554 19.000 -0.083 0.000 0.819 165 A HN 0.525 nan 8.150 nan 0.000 0.442 166 K N -0.271 120.084 120.400 -0.075 0.000 2.097 166 K HA -0.167 4.152 4.320 -0.002 0.000 0.206 166 K C 2.187 178.754 176.600 -0.055 0.000 1.049 166 K CA 1.624 57.870 56.287 -0.069 0.000 0.933 166 K CB -0.123 32.349 32.500 -0.047 0.000 0.717 166 K HN 0.534 nan 8.250 nan 0.000 0.442 167 K N 1.365 121.742 120.400 -0.039 0.000 2.031 167 K HA -0.065 4.253 4.320 -0.002 0.000 0.205 167 K C 2.039 178.636 176.600 -0.005 0.000 1.049 167 K CA 0.944 57.220 56.287 -0.018 0.000 0.939 167 K CB 0.013 32.507 32.500 -0.011 0.000 0.717 167 K HN 0.021 nan 8.250 nan 0.000 0.438 168 I N 1.013 121.578 120.570 -0.008 0.000 2.226 168 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 168 I C 2.176 178.347 176.117 0.090 0.000 1.100 168 I CA 0.913 62.239 61.300 0.043 0.000 1.374 168 I CB -0.096 37.930 38.000 0.043 0.000 1.057 168 I HN 0.017 nan 8.210 nan 0.000 0.413 169 V N 0.899 120.773 119.914 -0.066 0.000 2.379 169 V HA -0.224 3.895 4.120 -0.002 0.000 0.245 169 V C 2.712 178.833 176.094 0.045 0.000 1.044 169 V CA 1.817 64.067 62.300 -0.084 0.000 1.036 169 V CB -0.965 30.660 31.823 -0.331 0.000 0.664 169 V HN 0.463 nan 8.190 nan 0.000 0.453 170 A N -0.020 122.801 122.820 0.000 0.000 1.883 170 A HA -0.255 4.063 4.320 -0.002 0.000 0.217 170 A C 2.179 179.781 177.584 0.031 0.000 1.186 170 A CA 2.032 54.075 52.037 0.011 0.000 0.624 170 A CB -0.484 18.512 19.000 -0.006 0.000 0.822 170 A HN 0.632 nan 8.150 nan 0.000 0.444 171 E N -1.005 119.217 120.200 0.037 0.000 2.106 171 E HA -0.103 4.245 4.350 -0.002 0.000 0.192 171 E C 2.055 178.683 176.600 0.046 0.000 0.984 171 E CA 1.462 57.883 56.400 0.036 0.000 0.806 171 E CB -0.304 29.415 29.700 0.031 0.000 0.750 171 E HN 0.599 nan 8.360 nan 0.000 0.458 172 T N 1.563 116.169 114.554 0.086 0.000 2.777 172 T HA -0.047 4.301 4.350 -0.002 0.000 0.266 172 T C 1.818 176.542 174.700 0.041 0.000 1.040 172 T CA 0.759 62.898 62.100 0.065 0.000 1.141 172 T CB -0.029 68.906 68.868 0.112 0.000 0.868 172 T HN 0.090 nan 8.240 nan 0.000 0.444 173 L N 0.704 121.976 121.223 0.082 0.000 2.558 173 L HA 0.248 4.586 4.340 -0.002 0.000 0.225 173 L C 2.837 179.723 176.870 0.028 0.000 1.128 173 L CA 0.029 54.901 54.840 0.054 0.000 0.868 173 L CB -0.723 41.386 42.059 0.082 0.000 1.006 173 L HN 0.201 nan 8.230 nan 0.000 0.454 174 A N 2.156 124.990 122.820 0.024 0.000 1.881 174 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 174 A C 0.113 177.702 177.584 0.008 0.000 1.215 174 A CA 2.223 54.268 52.037 0.014 0.000 0.648 174 A CB -1.996 17.010 19.000 0.011 0.000 0.832 174 A HN 0.323 nan 8.150 nan 0.000 0.455 175 P HA -0.093 nan 4.420 nan 0.000 0.228 175 P C 1.195 178.496 177.300 0.001 0.000 1.151 175 P CA 0.862 63.963 63.100 0.001 0.000 0.770 175 P CB -0.067 31.632 31.700 -0.002 0.000 0.786 176 L N 0.590 121.815 121.223 0.003 0.000 2.492 176 L HA 0.049 4.387 4.340 -0.002 0.000 0.223 176 L C 2.084 178.957 176.870 0.005 0.000 1.132 176 L CA 1.524 56.366 54.840 0.003 0.000 0.850 176 L CB -1.148 40.913 42.059 0.005 0.000 0.966 176 L HN 0.010 nan 8.230 nan 0.000 0.454 177 T N -5.425 109.132 114.554 0.005 0.000 3.113 177 T HA -0.023 4.326 4.350 -0.002 0.000 0.256 177 T C 1.145 175.846 174.700 0.003 0.000 1.131 177 T CA 0.786 62.889 62.100 0.004 0.000 1.074 177 T CB -0.667 68.203 68.868 0.005 0.000 0.944 177 T HN 0.389 nan 8.240 nan 0.000 0.516 178 T N -1.054 113.501 114.554 0.002 0.000 3.269 178 T HA 0.428 4.777 4.350 -0.002 0.000 0.269 178 T C 0.820 175.521 174.700 0.001 0.000 0.993 178 T CA -0.805 61.296 62.100 0.002 0.000 0.909 178 T CB 0.149 69.017 68.868 0.001 0.000 1.115 178 T HN 0.090 nan 8.240 nan 0.000 0.543 179 K N 1.335 121.736 120.400 0.002 0.000 2.402 179 K HA 0.281 4.600 4.320 -0.002 0.000 0.204 179 K C 0.413 177.015 176.600 0.002 0.000 1.056 179 K CA -0.274 56.014 56.287 0.002 0.000 1.069 179 K CB 0.408 32.908 32.500 0.001 0.000 0.888 179 K HN 0.364 nan 8.250 nan 0.000 0.546 180 K N 0.911 121.313 120.400 0.002 0.000 3.160 180 K HA -0.164 4.154 4.320 -0.002 0.000 0.280 180 K C -0.177 176.424 176.600 0.002 0.000 1.154 180 K CA 0.378 56.666 56.287 0.002 0.000 0.822 180 K CB -1.663 30.838 32.500 0.002 0.000 1.239 180 K HN 0.210 nan 8.250 nan 0.000 0.489 181 I N 1.961 122.532 120.570 0.002 0.000 2.618 181 I HA -0.084 4.084 4.170 -0.002 0.000 0.284 181 I C 1.497 177.615 176.117 0.002 0.000 1.146 181 I CA 0.480 61.782 61.300 0.002 0.000 1.425 181 I CB 0.444 38.444 38.000 0.001 0.000 1.383 181 I HN 0.190 nan 8.210 nan 0.000 0.562 182 D N 2.547 122.949 120.400 0.002 0.000 2.433 182 D HA 0.045 4.684 4.640 -0.002 0.000 0.211 182 D C 0.004 176.305 176.300 0.002 0.000 1.114 182 D CA 0.062 54.063 54.000 0.002 0.000 0.837 182 D CB 0.547 41.349 40.800 0.003 0.000 0.984 182 D HN 0.353 nan 8.370 nan 0.000 0.505 183 T N 0.830 115.385 114.554 0.001 0.000 3.011 183 T HA 0.455 4.803 4.350 -0.002 0.000 0.303 183 T C -1.546 173.150 174.700 -0.007 0.000 0.997 183 T CA -0.645 61.455 62.100 -0.001 0.000 1.007 183 T CB 1.894 70.763 68.868 0.002 0.000 1.017 183 T HN 0.066 nan 8.240 nan 0.000 0.443 184 L N 4.560 125.777 121.223 -0.009 0.000 2.376 184 L HA 0.670 5.009 4.340 -0.002 0.000 0.275 184 L C -1.108 175.743 176.870 -0.032 0.000 0.987 184 L CA -0.667 54.163 54.840 -0.017 0.000 0.828 184 L CB 0.904 42.963 42.059 0.000 0.000 1.249 184 L HN 0.667 nan 8.230 nan 0.000 0.409 185 I N 5.824 126.345 120.570 -0.081 0.000 2.371 185 I HA 0.193 4.362 4.170 -0.002 0.000 0.290 185 I C -0.164 175.875 176.117 -0.129 0.000 1.028 185 I CA -0.333 60.883 61.300 -0.141 0.000 1.345 185 I CB 0.913 38.727 38.000 -0.310 0.000 1.407 185 I HN 0.463 nan 8.210 nan 0.000 0.501 186 L N 6.873 128.061 121.223 -0.058 0.000 2.401 186 L HA 0.220 4.559 4.340 -0.002 0.000 0.283 186 L C 1.351 178.155 176.870 -0.109 0.000 1.151 186 L CA -0.155 54.703 54.840 0.030 0.000 0.942 186 L CB 0.242 42.355 42.059 0.089 0.000 1.283 186 L HN 0.813 nan 8.230 nan 0.000 0.442 187 G N 1.657 110.326 108.800 -0.217 0.000 3.279 187 G HA2 0.063 4.021 3.960 -0.002 0.000 0.230 187 G HA3 0.063 4.021 3.960 -0.002 0.000 0.230 187 G C 0.082 174.870 174.900 -0.185 0.000 1.230 187 G CA -0.037 44.904 45.100 -0.265 0.000 0.891 187 G HN 0.592 nan 8.290 nan 0.000 0.518 188 C N 0.537 119.572 119.300 -0.441 0.000 2.551 188 C HA 0.522 4.980 4.460 -0.002 0.000 0.332 188 C C 1.864 176.661 174.990 -0.321 0.000 1.139 188 C CA 0.099 58.795 59.018 -0.536 0.000 1.328 188 C CB 0.760 27.727 27.740 -1.289 0.000 1.903 188 C HN 0.399 nan 8.230 nan 0.000 0.459 189 T N 0.894 115.409 114.554 -0.064 0.000 3.025 189 T HA -0.153 4.196 4.350 -0.002 0.000 0.270 189 T C 1.069 175.745 174.700 -0.039 0.000 1.126 189 T CA 1.738 63.832 62.100 -0.009 0.000 1.105 189 T CB -0.481 68.417 68.868 0.051 0.000 0.884 189 T HN 0.908 nan 8.240 nan 0.000 0.522 190 H N -0.358 118.669 119.070 -0.072 0.000 2.470 190 H HA 0.163 4.718 4.556 -0.003 0.000 0.289 190 H C 1.522 176.854 175.328 0.006 0.000 1.033 190 H CA 0.972 56.988 56.048 -0.053 0.000 1.331 190 H CB -0.312 29.530 29.762 0.132 0.000 1.414 190 H HN 0.338 nan 8.280 nan 0.000 0.545 191 Y N -0.063 120.247 120.300 0.015 0.000 2.333 191 Y HA -0.051 4.498 4.550 -0.002 0.000 0.290 191 Y C -0.680 175.135 175.900 -0.141 0.000 1.144 191 Y CA -0.162 57.920 58.100 -0.029 0.000 1.228 191 Y CB -1.665 36.837 38.460 0.071 0.000 0.985 191 Y HN 0.299 nan 8.280 nan 0.000 0.542 192 P HA -0.158 nan 4.420 nan 0.000 0.219 192 P C 1.706 178.860 177.300 -0.244 0.000 1.146 192 P CA 1.124 64.155 63.100 -0.116 0.000 0.808 192 P CB 0.038 31.659 31.700 -0.132 0.000 0.779 193 L N -1.734 119.227 121.223 -0.437 0.000 2.275 193 L HA -0.061 4.277 4.340 -0.002 0.000 0.215 193 L C 1.814 178.432 176.870 -0.419 0.000 1.119 193 L CA 1.626 56.043 54.840 -0.704 0.000 0.790 193 L CB -1.180 40.094 42.059 -1.308 0.000 0.919 193 L HN 0.132 nan 8.230 nan 0.000 0.443 194 L N -1.496 119.573 121.223 -0.256 0.000 2.640 194 L HA 0.092 4.430 4.340 -0.002 0.000 0.230 194 L C 2.292 179.087 176.870 -0.126 0.000 1.123 194 L CA -0.140 54.588 54.840 -0.187 0.000 0.900 194 L CB -0.121 41.737 42.059 -0.336 0.000 1.146 194 L HN 0.129 nan 8.230 nan 0.000 0.484 195 R N 1.549 121.993 120.500 -0.093 0.000 2.113 195 R HA -0.200 4.138 4.340 -0.002 0.000 0.244 195 R C -0.541 175.736 176.300 -0.039 0.000 1.142 195 R CA 2.126 58.194 56.100 -0.052 0.000 0.953 195 R CB -0.955 29.320 30.300 -0.042 0.000 0.860 195 R HN 0.189 nan 8.270 nan 0.000 0.438 196 P HA -0.153 nan 4.420 nan 0.000 0.215 196 P C 1.076 178.356 177.300 -0.034 0.000 1.157 196 P CA 1.464 64.552 63.100 -0.021 0.000 0.868 196 P CB -0.037 31.660 31.700 -0.006 0.000 0.788 197 I N -1.407 119.137 120.570 -0.045 0.000 2.252 197 I HA -0.213 3.956 4.170 -0.002 0.000 0.245 197 I C 2.271 178.344 176.117 -0.073 0.000 1.102 197 I CA 1.390 62.650 61.300 -0.067 0.000 1.385 197 I CB -0.573 37.367 38.000 -0.100 0.000 1.064 197 I HN -0.118 nan 8.210 nan 0.000 0.414 198 I N 0.359 120.879 120.570 -0.084 0.000 2.226 198 I HA -0.313 3.856 4.170 -0.002 0.000 0.245 198 I C 2.681 178.783 176.117 -0.024 0.000 1.100 198 I CA 1.295 62.563 61.300 -0.053 0.000 1.374 198 I CB -0.312 37.664 38.000 -0.040 0.000 1.057 198 I HN 0.277 nan 8.210 nan 0.000 0.413 199 Q N 1.419 121.205 119.800 -0.024 0.000 2.084 199 Q HA -0.248 4.091 4.340 -0.002 0.000 0.202 199 Q C 1.862 177.852 176.000 -0.016 0.000 0.978 199 Q CA 2.155 57.949 55.803 -0.015 0.000 0.844 199 Q CB -0.328 28.401 28.738 -0.015 0.000 0.898 199 Q HN 0.416 nan 8.270 nan 0.000 0.426 200 N N -1.098 117.589 118.700 -0.023 0.000 2.120 200 N HA -0.140 4.599 4.740 -0.002 0.000 0.188 200 N C 1.443 176.943 175.510 -0.017 0.000 1.024 200 N CA 1.683 54.720 53.050 -0.022 0.000 0.852 200 N CB -0.187 38.283 38.487 -0.028 0.000 1.003 200 N HN 0.166 nan 8.380 nan 0.000 0.424 201 V N 0.491 120.393 119.914 -0.019 0.000 2.307 201 V HA -0.187 3.932 4.120 -0.002 0.000 0.245 201 V C 2.269 178.361 176.094 -0.003 0.000 1.045 201 V CA 1.337 63.630 62.300 -0.011 0.000 1.024 201 V CB -0.448 31.369 31.823 -0.008 0.000 0.651 201 V HN 0.401 nan 8.190 nan 0.000 0.449 202 M N -0.622 118.977 119.600 -0.001 0.000 2.254 202 M HA 0.228 4.706 4.480 -0.002 0.000 0.265 202 M C 1.139 177.438 176.300 -0.001 0.000 1.066 202 M CA 1.371 56.672 55.300 0.002 0.000 1.123 202 M CB -1.178 31.425 32.600 0.005 0.000 1.388 202 M HN 0.543 nan 8.290 nan 0.000 0.425 203 G N 0.393 109.190 108.800 -0.004 0.000 2.617 203 G HA2 -0.110 3.848 3.960 -0.002 0.000 0.686 203 G HA3 -0.110 3.848 3.960 -0.002 0.000 0.686 203 G C 0.129 175.026 174.900 -0.004 0.000 1.214 203 G CA -0.548 44.549 45.100 -0.005 0.000 0.796 203 G HN 0.227 nan 8.290 nan 0.000 0.654 204 E N 0.365 120.562 120.200 -0.005 0.000 2.333 204 E HA -0.098 4.251 4.350 -0.002 0.000 0.198 204 E C 1.875 178.473 176.600 -0.003 0.000 1.007 204 E CA 0.937 57.334 56.400 -0.005 0.000 0.845 204 E CB -0.043 29.654 29.700 -0.005 0.000 0.766 204 E HN 0.498 nan 8.360 nan 0.000 0.507 205 N N 0.549 119.248 118.700 -0.002 0.000 2.461 205 N HA -0.008 4.730 4.740 -0.002 0.000 0.188 205 N C -0.103 175.407 175.510 0.000 0.000 1.134 205 N CA 0.163 53.213 53.050 -0.001 0.000 0.878 205 N CB 0.862 39.348 38.487 -0.000 0.000 0.972 205 N HN -0.059 nan 8.380 nan 0.000 0.456 206 V N 2.178 122.092 119.914 0.000 0.000 2.370 206 V HA 0.187 4.305 4.120 -0.002 0.000 0.283 206 V C 0.048 176.142 176.094 0.001 0.000 1.023 206 V CA -0.795 61.505 62.300 0.001 0.000 0.857 206 V CB 1.863 33.687 31.823 0.002 0.000 0.985 206 V HN -0.019 nan 8.190 nan 0.000 0.443 207 Q N 4.715 124.516 119.800 0.002 0.000 2.294 207 Q HA 0.483 4.821 4.340 -0.002 0.000 0.257 207 Q C -0.616 175.385 176.000 0.003 0.000 0.955 207 Q CA -0.098 55.707 55.803 0.003 0.000 0.936 207 Q CB 1.796 30.536 28.738 0.004 0.000 1.188 207 Q HN 0.611 nan 8.270 nan 0.000 0.420 208 L N 3.463 124.688 121.223 0.004 0.000 2.312 208 L HA 0.424 4.763 4.340 -0.002 0.000 0.281 208 L C 0.066 176.939 176.870 0.006 0.000 1.070 208 L CA -0.672 54.171 54.840 0.005 0.000 0.805 208 L CB 0.791 42.855 42.059 0.008 0.000 1.174 208 L HN 0.343 nan 8.230 nan 0.000 0.434 209 I N 2.559 123.130 120.570 0.002 0.000 2.355 209 I HA 0.172 4.341 4.170 -0.002 0.000 0.288 209 I C -0.208 175.914 176.117 0.008 0.000 0.999 209 I CA -0.279 61.024 61.300 0.006 0.000 1.163 209 I CB 1.449 39.451 38.000 0.002 0.000 1.316 209 I HN 0.534 nan 8.210 nan 0.000 0.454 210 D N 4.462 124.873 120.400 0.018 0.000 2.411 210 D HA 0.109 4.748 4.640 -0.002 0.000 0.225 210 D C 1.063 177.388 176.300 0.040 0.000 1.156 210 D CA 0.221 54.235 54.000 0.023 0.000 0.874 210 D CB 1.220 42.030 40.800 0.017 0.000 1.034 210 D HN 0.451 nan 8.370 nan 0.000 0.502 211 S N 2.476 118.206 115.700 0.051 0.000 2.374 211 S HA -0.141 4.327 4.470 -0.002 0.000 0.227 211 S C 1.917 176.571 174.600 0.091 0.000 1.037 211 S CA 1.760 60.017 58.200 0.095 0.000 1.024 211 S CB -0.137 63.159 63.200 0.159 0.000 0.861 211 S HN 0.709 nan 8.310 nan 0.000 0.456 212 G N 0.509 109.357 108.800 0.080 0.000 2.422 212 G HA2 -0.040 3.918 3.960 -0.002 0.000 0.218 212 G HA3 -0.040 3.918 3.960 -0.002 0.000 0.218 212 G C 1.593 176.547 174.900 0.089 0.000 1.146 212 G CA 0.935 46.091 45.100 0.094 0.000 0.769 212 G HN 0.630 nan 8.290 nan 0.000 0.547 213 A N 0.727 123.585 122.820 0.064 0.000 1.933 213 A HA -0.005 4.314 4.320 -0.002 0.000 0.218 213 A C 2.235 179.857 177.584 0.063 0.000 1.175 213 A CA 1.851 53.922 52.037 0.057 0.000 0.628 213 A CB -0.238 18.785 19.000 0.037 0.000 0.814 213 A HN 0.287 nan 8.150 nan 0.000 0.444 214 E N -0.387 119.850 120.200 0.062 0.000 2.152 214 E HA -0.094 4.255 4.350 -0.002 0.000 0.192 214 E C 2.051 178.690 176.600 0.065 0.000 0.983 214 E CA 1.490 57.926 56.400 0.059 0.000 0.818 214 E CB -0.794 28.942 29.700 0.059 0.000 0.758 214 E HN 0.576 nan 8.360 nan 0.000 0.467 215 T N 1.239 115.840 114.554 0.078 0.000 2.746 215 T HA -0.084 4.264 4.350 -0.002 0.000 0.267 215 T C 2.122 176.877 174.700 0.090 0.000 1.039 215 T CA 1.078 63.225 62.100 0.079 0.000 1.142 215 T CB -0.150 68.775 68.868 0.095 0.000 0.866 215 T HN -0.024 nan 8.240 nan 0.000 0.444 216 V N 1.386 121.369 119.914 0.115 0.000 2.490 216 V HA -0.084 4.034 4.120 -0.002 0.000 0.250 216 V C 2.802 178.952 176.094 0.093 0.000 1.061 216 V CA 1.800 64.178 62.300 0.130 0.000 1.064 216 V CB -1.269 30.638 31.823 0.141 0.000 0.670 216 V HN 0.591 nan 8.190 nan 0.000 0.461 217 G N -0.585 108.259 108.800 0.073 0.000 2.422 217 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.218 217 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.218 217 G C 1.526 176.459 174.900 0.055 0.000 1.146 217 G CA 0.935 46.070 45.100 0.059 0.000 0.769 217 G HN 0.577 nan 8.290 nan 0.000 0.547 218 E N -0.073 120.158 120.200 0.053 0.000 2.072 218 E HA -0.082 4.266 4.350 -0.002 0.000 0.191 218 E C 2.627 179.262 176.600 0.058 0.000 0.985 218 E CA 0.846 57.273 56.400 0.045 0.000 0.801 218 E CB -0.068 29.653 29.700 0.035 0.000 0.750 218 E HN 0.219 nan 8.360 nan 0.000 0.452 219 V N 0.721 120.673 119.914 0.064 0.000 2.332 219 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 219 V C 2.479 178.624 176.094 0.085 0.000 1.055 219 V CA 1.952 64.293 62.300 0.069 0.000 1.038 219 V CB -0.707 31.157 31.823 0.068 0.000 0.651 219 V HN 0.338 nan 8.190 nan 0.000 0.450 220 S N -0.740 115.008 115.700 0.080 0.000 2.370 220 S HA -0.273 4.196 4.470 -0.002 0.000 0.226 220 S C 2.024 176.670 174.600 0.076 0.000 1.033 220 S CA 2.210 60.455 58.200 0.075 0.000 1.011 220 S CB -0.330 62.909 63.200 0.064 0.000 0.852 220 S HN 0.488 nan 8.310 nan 0.000 0.457 221 M N 0.848 120.491 119.600 0.071 0.000 2.132 221 M HA 0.034 4.512 4.480 -0.002 0.000 0.263 221 M C 1.884 178.249 176.300 0.107 0.000 1.065 221 M CA 1.474 56.817 55.300 0.071 0.000 1.122 221 M CB -1.011 31.616 32.600 0.046 0.000 1.365 221 M HN 0.407 nan 8.290 nan 0.000 0.411 222 L N 0.044 121.346 121.223 0.132 0.000 2.131 222 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 222 L C 2.411 179.464 176.870 0.305 0.000 1.092 222 L CA 0.738 55.725 54.840 0.245 0.000 0.759 222 L CB -0.679 41.545 42.059 0.275 0.000 0.903 222 L HN 0.310 nan 8.230 nan 0.000 0.435 223 L N -0.540 120.798 121.223 0.192 0.000 2.083 223 L HA -0.229 4.110 4.340 -0.002 0.000 0.209 223 L C 2.172 179.124 176.870 0.137 0.000 1.083 223 L CA 1.098 56.035 54.840 0.161 0.000 0.752 223 L CB -0.517 41.605 42.059 0.105 0.000 0.899 223 L HN 0.280 nan 8.230 nan 0.000 0.433 224 D N -1.057 119.407 120.400 0.108 0.000 2.103 224 D HA -0.206 4.433 4.640 -0.002 0.000 0.199 224 D C 1.913 178.226 176.300 0.022 0.000 0.978 224 D CA 1.096 55.132 54.000 0.059 0.000 0.829 224 D CB -0.227 40.603 40.800 0.049 0.000 0.981 224 D HN 0.232 nan 8.370 nan 0.000 0.464 225 Y N 0.198 120.449 120.300 -0.082 0.000 2.128 225 Y HA -0.213 4.335 4.550 -0.003 0.000 0.284 225 Y C 1.707 177.417 175.900 -0.316 0.000 1.154 225 Y CA 1.588 59.537 58.100 -0.251 0.000 1.149 225 Y CB -0.371 37.832 38.460 -0.429 0.000 0.976 225 Y HN -0.098 nan 8.280 nan 0.000 0.505 226 F N 0.069 120.075 119.950 0.092 0.000 2.765 226 F HA 0.115 4.641 4.527 -0.003 0.000 0.302 226 F C 0.913 176.699 175.800 -0.023 0.000 1.111 226 F CA 0.391 58.409 58.000 0.029 0.000 1.359 226 F CB -0.226 38.836 39.000 0.104 0.000 1.097 226 F HN -0.001 nan 8.300 nan 0.000 0.577 227 N N 1.274 120.026 118.700 0.087 0.000 2.727 227 N HA -0.204 4.535 4.740 -0.002 0.000 0.251 227 N C -0.166 175.391 175.510 0.078 0.000 1.040 227 N CA 0.416 53.495 53.050 0.048 0.000 0.712 227 N CB -1.314 37.178 38.487 0.008 0.000 0.912 227 N HN 0.403 nan 8.380 nan 0.000 0.545 228 L N -0.789 120.495 121.223 0.102 0.000 3.069 228 L HA 0.225 4.564 4.340 -0.002 0.000 0.271 228 L C 0.457 177.364 176.870 0.062 0.000 1.201 228 L CA -0.199 54.689 54.840 0.080 0.000 1.015 228 L CB 0.402 42.517 42.059 0.094 0.000 1.371 228 L HN 0.038 nan 8.230 nan 0.000 0.574 229 S N 0.655 116.390 115.700 0.058 0.000 2.572 229 S HA 0.075 4.543 4.470 -0.002 0.000 0.279 229 S C 0.106 174.729 174.600 0.038 0.000 1.341 229 S CA -0.170 58.060 58.200 0.049 0.000 1.043 229 S CB 0.940 64.167 63.200 0.045 0.000 0.887 229 S HN 0.349 nan 8.310 nan 0.000 0.516 230 N N 0.298 119.021 118.700 0.038 0.000 2.434 230 N HA 0.290 5.028 4.740 -0.002 0.000 0.266 230 N C -0.276 175.251 175.510 0.028 0.000 1.223 230 N CA -0.547 52.522 53.050 0.031 0.000 0.972 230 N CB 0.577 39.084 38.487 0.033 0.000 1.207 230 N HN 0.651 nan 8.380 nan 0.000 0.525 231 S N 0.400 116.114 115.700 0.023 0.000 2.608 231 S HA 0.369 4.838 4.470 -0.002 0.000 0.291 231 S C -1.845 172.767 174.600 0.021 0.000 1.146 231 S CA -1.214 56.998 58.200 0.021 0.000 1.043 231 S CB 1.983 65.193 63.200 0.017 0.000 1.037 231 S HN 0.501 nan 8.310 nan 0.000 0.520 232 P HA -0.094 nan 4.420 nan 0.000 0.226 232 P C 0.953 178.263 177.300 0.017 0.000 1.153 232 P CA 0.983 64.094 63.100 0.019 0.000 0.777 232 P CB 0.109 31.820 31.700 0.018 0.000 0.794 233 Q N -0.807 119.003 119.800 0.015 0.000 2.230 233 Q HA -0.061 4.277 4.340 -0.002 0.000 0.202 233 Q C 1.795 177.803 176.000 0.014 0.000 0.963 233 Q CA 0.836 56.647 55.803 0.014 0.000 0.866 233 Q CB -0.198 28.547 28.738 0.012 0.000 0.931 233 Q HN 0.308 nan 8.270 nan 0.000 0.452 234 N N -0.412 118.298 118.700 0.016 0.000 2.258 234 N HA 0.028 4.766 4.740 -0.002 0.000 0.183 234 N C 0.782 176.302 175.510 0.018 0.000 1.029 234 N CA 1.233 54.293 53.050 0.016 0.000 0.857 234 N CB 0.063 38.560 38.487 0.017 0.000 1.008 234 N HN 0.248 nan 8.380 nan 0.000 0.433 235 G N 0.954 109.766 108.800 0.020 0.000 2.796 235 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.226 235 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.226 235 G C -0.382 174.531 174.900 0.022 0.000 1.381 235 G CA -0.252 44.860 45.100 0.021 0.000 0.867 235 G HN 0.504 nan 8.290 nan 0.000 0.552 236 R N -0.034 120.479 120.500 0.022 0.000 2.316 236 R HA 0.506 4.844 4.340 -0.002 0.000 0.314 236 R C 1.600 177.910 176.300 0.017 0.000 1.069 236 R CA 0.628 56.740 56.100 0.021 0.000 0.959 236 R CB 0.219 30.531 30.300 0.020 0.000 0.987 236 R HN 0.927 nan 8.270 nan 0.000 0.446 237 T N 1.390 115.954 114.554 0.015 0.000 3.004 237 T HA 0.162 4.510 4.350 -0.002 0.000 0.266 237 T C -0.021 174.685 174.700 0.010 0.000 0.986 237 T CA -0.367 61.742 62.100 0.014 0.000 0.902 237 T CB 0.341 69.219 68.868 0.015 0.000 1.118 237 T HN 0.349 nan 8.240 nan 0.000 0.522 238 L N 0.969 122.194 121.223 0.002 0.000 2.438 238 L HA 0.797 5.136 4.340 -0.002 0.000 0.270 238 L C -1.759 175.084 176.870 -0.045 0.000 0.972 238 L CA -0.827 54.006 54.840 -0.013 0.000 0.831 238 L CB 2.173 44.231 42.059 -0.003 0.000 1.273 238 L HN 0.260 nan 8.230 nan 0.000 0.405 239 C N 4.715 123.965 119.300 -0.084 0.000 2.919 239 C HA 0.729 5.187 4.460 -0.002 0.000 0.337 239 C C -1.026 173.799 174.990 -0.275 0.000 1.039 239 C CA -0.231 58.673 59.018 -0.190 0.000 1.373 239 C CB 0.538 28.205 27.740 -0.122 0.000 1.843 239 C HN 0.935 nan 8.230 nan 0.000 0.493 240 Q N 3.718 123.275 119.800 -0.404 0.000 2.353 240 Q HA 0.781 5.120 4.340 -0.002 0.000 0.268 240 Q C -1.588 173.983 176.000 -0.715 0.000 1.045 240 Q CA -0.161 55.375 55.803 -0.446 0.000 0.811 240 Q CB 1.111 29.623 28.738 -0.376 0.000 1.305 240 Q HN 0.623 nan 8.270 nan 0.000 0.447 241 F N 2.815 122.537 119.950 -0.379 0.000 2.480 241 F HA 0.580 5.105 4.527 -0.002 0.000 0.329 241 F C -0.738 174.735 175.800 -0.546 0.000 1.091 241 F CA -0.565 57.256 58.000 -0.298 0.000 0.972 241 F CB 1.315 40.244 39.000 -0.117 0.000 1.150 241 F HN 0.446 nan 8.300 nan 0.000 0.467 242 Y N -0.104 120.217 120.300 0.034 0.000 2.462 242 Y HA 0.610 5.159 4.550 -0.002 0.000 0.346 242 Y C 0.049 175.755 175.900 -0.324 0.000 0.976 242 Y CA -1.005 57.012 58.100 -0.138 0.000 1.044 242 Y CB 2.490 40.885 38.460 -0.108 0.000 1.230 242 Y HN 0.550 nan 8.280 nan 0.000 0.455 243 T N -0.296 114.127 114.554 -0.218 0.000 2.933 243 T HA 0.273 4.622 4.350 -0.002 0.000 0.305 243 T C 0.499 175.074 174.700 -0.208 0.000 1.092 243 T CA -0.265 61.677 62.100 -0.264 0.000 1.008 243 T CB 1.124 69.751 68.868 -0.401 0.000 1.102 243 T HN 0.789 nan 8.240 nan 0.000 0.469 244 T N 0.872 115.331 114.554 -0.160 0.000 3.100 244 T HA 0.357 4.705 4.350 -0.002 0.000 0.253 244 T C 1.141 175.863 174.700 0.036 0.000 1.118 244 T CA 0.411 62.398 62.100 -0.187 0.000 1.058 244 T CB 0.037 68.817 68.868 -0.148 0.000 0.953 244 T HN 0.667 nan 8.240 nan 0.000 0.515 245 G N 1.034 109.899 108.800 0.108 0.000 2.940 245 G HA2 0.457 4.415 3.960 -0.002 0.000 0.164 245 G HA3 0.457 4.415 3.960 -0.002 0.000 0.164 245 G C -0.567 174.455 174.900 0.204 0.000 1.326 245 G CA -0.561 44.636 45.100 0.162 0.000 1.020 245 G HN 0.281 nan 8.290 nan 0.000 0.586 246 S N 0.075 115.846 115.700 0.120 0.000 2.481 246 S HA 0.371 4.839 4.470 -0.002 0.000 0.282 246 S C 1.495 176.164 174.600 0.115 0.000 1.243 246 S CA 0.347 58.594 58.200 0.078 0.000 1.078 246 S CB 0.659 63.887 63.200 0.046 0.000 0.916 246 S HN 0.943 nan 8.310 nan 0.000 0.495 247 A N 5.592 128.469 122.820 0.095 0.000 1.930 247 A HA -0.019 4.300 4.320 -0.002 0.000 0.217 247 A C 2.049 179.685 177.584 0.086 0.000 1.175 247 A CA 1.682 53.774 52.037 0.092 0.000 0.627 247 A CB -0.577 18.471 19.000 0.080 0.000 0.815 247 A HN 0.814 nan 8.150 nan 0.000 0.443 248 K N -0.013 120.417 120.400 0.050 0.000 2.009 248 K HA -0.138 4.180 4.320 -0.002 0.000 0.210 248 K C 1.746 178.356 176.600 0.017 0.000 1.049 248 K CA 1.826 58.130 56.287 0.028 0.000 0.929 248 K CB -0.727 31.780 32.500 0.011 0.000 0.714 248 K HN 0.302 nan 8.250 nan 0.000 0.440 249 L N 0.160 121.398 121.223 0.025 0.000 2.046 249 L HA -0.002 4.336 4.340 -0.002 0.000 0.208 249 L C 2.165 179.007 176.870 -0.046 0.000 1.077 249 L CA 1.729 56.564 54.840 -0.009 0.000 0.747 249 L CB -0.871 41.194 42.059 0.009 0.000 0.896 249 L HN 0.338 nan 8.230 nan 0.000 0.432 250 F N 0.492 120.366 119.950 -0.128 0.000 2.095 250 F HA -0.256 4.270 4.527 -0.002 0.000 0.298 250 F C 2.564 178.187 175.800 -0.295 0.000 1.104 250 F CA 2.120 59.999 58.000 -0.203 0.000 1.232 250 F CB -0.147 38.777 39.000 -0.127 0.000 0.987 250 F HN 0.306 nan 8.300 nan 0.000 0.475 251 E N 0.096 120.320 120.200 0.040 0.000 2.077 251 E HA -0.250 4.098 4.350 -0.002 0.000 0.193 251 E C 2.074 178.547 176.600 -0.212 0.000 0.989 251 E CA 1.631 57.970 56.400 -0.101 0.000 0.800 251 E CB -0.158 29.516 29.700 -0.044 0.000 0.746 251 E HN 0.581 nan 8.360 nan 0.000 0.452 252 E N 0.262 120.363 120.200 -0.166 0.000 2.058 252 E HA -0.203 4.145 4.350 -0.002 0.000 0.194 252 E C 2.222 178.661 176.600 -0.268 0.000 0.997 252 E CA 1.318 57.620 56.400 -0.163 0.000 0.801 252 E CB -0.099 29.537 29.700 -0.106 0.000 0.746 252 E HN 0.382 nan 8.360 nan 0.000 0.450 253 I N 1.019 121.331 120.570 -0.430 0.000 2.163 253 I HA -0.243 3.925 4.170 -0.002 0.000 0.240 253 I C 2.611 178.163 176.117 -0.942 0.000 1.081 253 I CA 0.904 61.772 61.300 -0.720 0.000 1.353 253 I CB -0.365 37.071 38.000 -0.941 0.000 1.054 253 I HN 0.075 nan 8.210 nan 0.000 0.407 254 A N 0.583 122.839 122.820 -0.939 0.000 1.883 254 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 254 A C 2.207 179.497 177.584 -0.490 0.000 1.186 254 A CA 1.865 53.384 52.037 -0.863 0.000 0.624 254 A CB -0.683 17.702 19.000 -1.025 0.000 0.822 254 A HN 0.449 nan 8.150 nan 0.000 0.444 255 E N -0.626 119.354 120.200 -0.367 0.000 2.153 255 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 255 E C 1.721 178.263 176.600 -0.097 0.000 0.988 255 E CA 0.966 57.247 56.400 -0.199 0.000 0.811 255 E CB -0.123 29.491 29.700 -0.145 0.000 0.746 255 E HN 0.723 nan 8.360 nan 0.000 0.466 256 D N -0.041 120.307 120.400 -0.087 0.000 2.091 256 D HA -0.152 4.486 4.640 -0.002 0.000 0.199 256 D C 1.535 177.962 176.300 0.211 0.000 0.980 256 D CA 0.911 54.954 54.000 0.070 0.000 0.831 256 D CB 0.017 40.885 40.800 0.114 0.000 0.987 256 D HN 0.173 nan 8.370 nan 0.000 0.460 257 W N 0.536 121.758 121.300 -0.131 0.000 2.358 257 W HA -0.045 4.614 4.660 -0.003 0.000 0.303 257 W C 2.357 178.778 176.519 -0.163 0.000 1.208 257 W CA 0.083 57.318 57.345 -0.184 0.000 1.274 257 W CB -1.066 28.230 29.460 -0.273 0.000 1.138 257 W HN 0.096 nan 8.180 nan 0.000 0.515 258 L N -0.072 121.189 121.223 0.063 0.000 2.240 258 L HA 0.203 4.542 4.340 -0.002 0.000 0.211 258 L C 1.937 178.814 176.870 0.012 0.000 1.106 258 L CA 1.423 56.266 54.840 0.004 0.000 0.793 258 L CB -1.406 40.622 42.059 -0.051 0.000 0.927 258 L HN 0.183 nan 8.230 nan 0.000 0.446 259 G N 0.947 109.760 108.800 0.021 0.000 2.356 259 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.296 259 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.296 259 G C 0.749 175.661 174.900 0.020 0.000 1.022 259 G CA 0.822 45.939 45.100 0.029 0.000 0.961 259 G HN 0.608 nan 8.290 nan 0.000 0.510 260 I N -3.615 116.961 120.570 0.010 0.000 3.817 260 I HA 0.584 4.752 4.170 -0.002 0.000 0.325 260 I C 1.071 177.203 176.117 0.024 0.000 1.550 260 I CA -0.095 61.216 61.300 0.018 0.000 1.100 260 I CB 0.226 38.238 38.000 0.019 0.000 1.216 260 I HN 1.174 nan 8.210 nan 0.000 0.481 261 G N 2.180 110.994 108.800 0.023 0.000 2.568 261 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.222 261 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.222 261 G C -0.415 174.517 174.900 0.053 0.000 1.321 261 G CA 0.150 45.278 45.100 0.046 0.000 0.893 261 G HN 0.807 nan 8.290 nan 0.000 0.569 262 H N 0.120 119.188 119.070 -0.004 0.000 2.928 262 H HA 0.555 5.109 4.556 -0.002 0.000 0.338 262 H C 0.642 175.977 175.328 0.010 0.000 1.047 262 H CA 0.674 56.719 56.048 -0.004 0.000 1.435 262 H CB 0.114 29.879 29.762 0.004 0.000 1.428 262 H HN 0.576 nan 8.280 nan 0.000 0.590 263 L N 4.228 125.095 121.223 -0.594 0.000 2.341 263 L HA 0.348 4.686 4.340 -0.002 0.000 0.267 263 L C -0.187 176.417 176.870 -0.442 0.000 1.009 263 L CA -1.220 53.416 54.840 -0.340 0.000 0.819 263 L CB 1.823 43.732 42.059 -0.251 0.000 1.323 263 L HN 0.689 nan 8.230 nan 0.000 0.425 264 N N 1.972 120.625 118.700 -0.078 0.000 2.406 264 N HA 0.302 5.040 4.740 -0.002 0.000 0.251 264 N C -1.009 174.543 175.510 0.069 0.000 1.069 264 N CA -0.081 52.960 53.050 -0.014 0.000 0.947 264 N CB 1.842 40.346 38.487 0.028 0.000 1.111 264 N HN 0.163 nan 8.380 nan 0.000 0.497 265 V N 1.747 121.664 119.914 0.005 0.000 2.487 265 V HA 0.327 4.445 4.120 -0.002 0.000 0.298 265 V C 0.090 176.182 176.094 -0.004 0.000 1.028 265 V CA -0.794 61.505 62.300 -0.002 0.000 0.860 265 V CB 2.160 33.980 31.823 -0.004 0.000 0.991 265 V HN 0.575 nan 8.190 nan 0.000 0.427 266 E N 2.851 123.038 120.200 -0.021 0.000 2.222 266 E HA 0.433 4.781 4.350 -0.002 0.000 0.267 266 E C -1.128 175.517 176.600 0.075 0.000 0.884 266 E CA -0.835 55.605 56.400 0.066 0.000 0.764 266 E CB 1.578 31.358 29.700 0.134 0.000 1.169 266 E HN 0.854 nan 8.360 nan 0.000 0.413 267 H N 4.744 123.822 119.070 0.013 0.000 2.722 267 H HA 0.374 4.928 4.556 -0.002 0.000 0.328 267 H C -0.205 175.119 175.328 -0.006 0.000 1.067 267 H CA 0.027 56.067 56.048 -0.014 0.000 1.447 267 H CB 0.382 30.138 29.762 -0.010 0.000 1.469 267 H HN 0.495 nan 8.280 nan 0.000 0.544 268 I N 0.608 120.785 120.570 -0.655 0.000 3.239 268 I HA 0.601 4.769 4.170 -0.002 0.000 0.314 268 I C -1.018 174.729 176.117 -0.616 0.000 1.126 268 I CA -1.188 59.805 61.300 -0.511 0.000 0.973 268 I CB 2.592 40.294 38.000 -0.496 0.000 1.252 268 I HN 0.505 nan 8.210 nan 0.000 0.463 269 E N 2.067 122.045 120.200 -0.369 0.000 2.222 269 E HA 0.684 5.033 4.350 -0.002 0.000 0.267 269 E C -1.540 174.927 176.600 -0.222 0.000 0.884 269 E CA -0.751 55.502 56.400 -0.245 0.000 0.764 269 E CB 2.920 32.554 29.700 -0.110 0.000 1.169 269 E HN 0.438 nan 8.360 nan 0.000 0.413 270 L N 1.406 122.519 121.223 -0.184 0.000 2.370 270 L HA 0.456 4.794 4.340 -0.002 0.000 0.266 270 L C 1.262 178.084 176.870 -0.082 0.000 1.002 270 L CA -0.525 54.234 54.840 -0.136 0.000 0.818 270 L CB 1.764 43.729 42.059 -0.158 0.000 1.325 270 L HN 0.902 nan 8.230 nan 0.000 0.418 271 G N 2.334 111.115 108.800 -0.031 0.000 3.609 271 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.370 271 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.370 271 G C 0.477 175.369 174.900 -0.014 0.000 1.603 271 G CA 0.594 45.691 45.100 -0.005 0.000 1.576 271 G HN 1.303 nan 8.290 nan 0.000 0.800 272 G N 0.000 108.782 108.800 -0.030 0.000 5.446 272 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 272 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 272 G CA 0.000 nan 45.100 nan 0.000 0.502 272 G HN 0.000 nan 8.290 nan 0.000 0.925