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 3o9w_1_A DATA FIRST_RESID 6 DATA SEQUENCE KNYTFRCLQM SSFANRSWSR TDSVVWLGDL QTHRWSNDSA TISFTKPWSQ DATA SEQUENCE GKLSNQQWEK LQHMFQVYRV SFTRDIQELV KMMSPKEDYP IEIQLSAGCE DATA SEQUENCE MYPGNASESF LHVAFQGKYV VRFWGTSWQT VPGAPSWLDL PIKVLNADQG DATA SEQUENCE TSATVQMLLN DTCPLFVRGL LEAGKSDLEK QEKPVAWLSS VPSSAHGHRQ DATA SEQUENCE LVcHVSGFYP KPVWVMWMRG DQEQQGTHRG DFLPNADETW YLQATLDVEA DATA SEQUENCE GEEAGLAcRV KHSSLGGQDI ILYW 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.581 176.600 -0.031 0.000 0.988 6 K CA 0.000 56.291 56.287 0.007 0.000 0.838 6 K CB 0.000 32.510 32.500 0.017 0.000 1.064 7 N N 1.060 119.628 118.700 -0.222 0.000 2.746 7 N HA 0.260 5.065 4.740 0.110 0.000 0.250 7 N C -1.797 173.555 175.510 -0.265 0.000 1.146 7 N CA -0.289 52.665 53.050 -0.160 0.000 0.828 7 N CB 0.464 38.908 38.487 -0.071 0.000 1.158 7 N HN 0.031 nan 8.380 nan 0.000 0.519 8 Y N 0.031 120.321 120.300 -0.016 0.000 2.323 8 Y HA 0.411 5.027 4.550 0.110 0.000 0.331 8 Y C 0.857 176.789 175.900 0.053 0.000 1.092 8 Y CA -0.437 57.685 58.100 0.036 0.000 1.150 8 Y CB 1.364 39.859 38.460 0.057 0.000 1.200 8 Y HN 0.120 nan 8.280 nan 0.000 0.472 9 T N 4.545 119.249 114.554 0.250 0.000 2.824 9 T HA 0.320 4.736 4.350 0.110 0.000 0.280 9 T C -1.285 173.653 174.700 0.396 0.000 0.995 9 T CA -0.528 61.736 62.100 0.275 0.000 1.009 9 T CB 0.423 69.413 68.868 0.202 0.000 0.955 9 T HN 0.383 nan 8.240 nan 0.000 0.452 10 F N 3.727 123.825 119.950 0.247 0.000 2.411 10 F HA 0.592 5.185 4.527 0.110 0.000 0.352 10 F C -0.011 175.965 175.800 0.294 0.000 1.123 10 F CA -1.027 57.121 58.000 0.247 0.000 1.044 10 F CB 0.680 39.779 39.000 0.165 0.000 1.135 10 F HN 0.382 nan 8.300 nan 0.000 0.461 11 R N 5.763 126.133 120.500 -0.218 0.000 2.409 11 R HA 0.461 4.867 4.340 0.110 0.000 0.313 11 R C -1.537 174.610 176.300 -0.254 0.000 0.953 11 R CA -0.708 55.358 56.100 -0.055 0.000 0.849 11 R CB 1.235 31.657 30.300 0.203 0.000 1.171 11 R HN 0.618 nan 8.270 nan 0.000 0.458 12 C N 5.122 124.265 119.300 -0.261 0.000 2.246 12 C HA 0.397 4.923 4.460 0.110 0.000 0.329 12 C C 0.217 175.207 174.990 -0.001 0.000 1.221 12 C CA -0.812 58.102 59.018 -0.174 0.000 1.697 12 C CB -0.683 26.942 27.740 -0.191 0.000 2.312 12 C HN 0.632 nan 8.230 nan 0.000 0.509 13 L N 4.085 125.344 121.223 0.059 0.000 2.276 13 L HA 0.478 4.884 4.340 0.110 0.000 0.286 13 L C 0.083 176.996 176.870 0.073 0.000 1.024 13 L CA -0.013 54.894 54.840 0.111 0.000 0.826 13 L CB 0.655 42.830 42.059 0.193 0.000 1.211 13 L HN 0.678 nan 8.230 nan 0.000 0.422 14 Q N 3.840 123.675 119.800 0.059 0.000 2.290 14 Q HA 0.545 4.951 4.340 0.110 0.000 0.259 14 Q C -1.145 174.886 176.000 0.052 0.000 0.941 14 Q CA -0.642 55.173 55.803 0.020 0.000 0.912 14 Q CB 1.709 30.429 28.738 -0.030 0.000 1.244 14 Q HN 0.601 nan 8.270 nan 0.000 0.441 15 M N 2.352 121.971 119.600 0.032 0.000 2.072 15 M HA 0.320 4.866 4.480 0.110 0.000 0.331 15 M C -1.088 175.234 176.300 0.036 0.000 1.004 15 M CA -0.117 55.219 55.300 0.061 0.000 0.952 15 M CB 2.038 34.669 32.600 0.052 0.000 1.511 15 M HN 0.390 nan 8.290 nan 0.000 0.422 16 S N 1.421 117.195 115.700 0.124 0.000 2.478 16 S HA 0.632 5.168 4.470 0.110 0.000 0.312 16 S C -0.641 173.988 174.600 0.047 0.000 1.094 16 S CA -0.815 57.424 58.200 0.066 0.000 1.081 16 S CB 1.569 64.974 63.200 0.342 0.000 1.007 16 S HN 0.602 nan 8.310 nan 0.000 0.475 17 S N 2.452 118.051 115.700 -0.169 0.000 2.472 17 S HA 0.681 5.217 4.470 0.110 0.000 0.303 17 S C -1.155 173.304 174.600 -0.234 0.000 1.099 17 S CA -0.576 57.625 58.200 0.002 0.000 1.077 17 S CB 0.415 63.725 63.200 0.183 0.000 1.031 17 S HN 0.550 nan 8.310 nan 0.000 0.487 18 F N 1.249 121.357 119.950 0.264 0.000 2.500 18 F HA 0.509 5.101 4.527 0.109 0.000 0.349 18 F C 0.875 176.781 175.800 0.177 0.000 1.127 18 F CA -0.906 57.234 58.000 0.234 0.000 0.998 18 F CB 1.178 40.349 39.000 0.287 0.000 1.237 18 F HN 0.726 nan 8.300 nan 0.000 0.439 19 A N 2.972 125.956 122.820 0.275 0.000 1.874 19 A HA 0.091 4.477 4.320 0.110 0.000 0.214 19 A C 0.745 178.240 177.584 -0.149 0.000 1.189 19 A CA 1.798 53.847 52.037 0.019 0.000 0.615 19 A CB -0.347 18.518 19.000 -0.225 0.000 0.830 19 A HN 0.819 nan 8.150 nan 0.000 0.443 20 N N -3.397 115.054 118.700 -0.415 0.000 3.588 20 N HA 0.255 5.061 4.740 0.110 0.000 0.340 20 N C 0.042 174.964 175.510 -0.980 0.000 1.609 20 N CA -0.576 52.063 53.050 -0.684 0.000 0.811 20 N CB 0.017 38.384 38.487 -0.201 0.000 2.184 20 N HN -0.029 nan 8.380 nan 0.000 0.577 21 R N -0.464 119.798 120.500 -0.397 0.000 2.240 21 R HA 0.129 4.535 4.340 0.110 0.000 0.203 21 R C 0.912 177.183 176.300 -0.049 0.000 1.011 21 R CA 1.367 57.389 56.100 -0.129 0.000 1.007 21 R CB -0.230 30.112 30.300 0.069 0.000 0.911 21 R HN 0.693 nan 8.270 nan 0.000 0.468 22 S N -0.653 115.023 115.700 -0.040 0.000 2.694 22 S HA -0.020 4.516 4.470 0.110 0.000 0.225 22 S C 0.487 175.109 174.600 0.037 0.000 1.012 22 S CA -0.683 57.525 58.200 0.013 0.000 0.896 22 S CB -0.466 62.754 63.200 0.033 0.000 0.838 22 S HN 0.323 nan 8.310 nan 0.000 0.604 23 W N 3.221 124.447 121.300 -0.125 0.000 2.264 23 W HA 0.529 5.254 4.660 0.109 0.000 0.331 23 W C 0.236 176.670 176.519 -0.142 0.000 1.364 23 W CA 1.436 58.709 57.345 -0.121 0.000 1.253 23 W CB 0.541 29.930 29.460 -0.119 0.000 1.215 23 W HN 0.446 nan 8.180 nan 0.000 0.561 24 S N 5.474 120.840 115.700 -0.556 0.000 2.552 24 S HA 0.705 5.241 4.470 0.110 0.000 0.272 24 S C -1.305 172.724 174.600 -0.951 0.000 1.150 24 S CA -1.139 56.674 58.200 -0.645 0.000 0.849 24 S CB 1.104 64.019 63.200 -0.475 0.000 1.113 24 S HN 0.728 nan 8.310 nan 0.000 0.458 25 R N 0.923 120.954 120.500 -0.781 0.000 2.707 25 R HA 0.783 5.188 4.340 0.110 0.000 0.272 25 R C -1.771 174.283 176.300 -0.410 0.000 1.011 25 R CA -0.793 54.957 56.100 -0.582 0.000 0.893 25 R CB 1.562 31.534 30.300 -0.546 0.000 1.233 25 R HN 0.492 nan 8.270 nan 0.000 0.464 26 T N 1.641 115.984 114.554 -0.352 0.000 2.937 26 T HA 0.390 4.806 4.350 0.110 0.000 0.297 26 T C -1.556 172.952 174.700 -0.320 0.000 0.991 26 T CA -0.729 61.198 62.100 -0.287 0.000 0.990 26 T CB 1.256 69.949 68.868 -0.291 0.000 0.991 26 T HN 0.539 nan 8.240 nan 0.000 0.440 27 D N 1.998 122.272 120.400 -0.210 0.000 2.619 27 D HA 0.614 5.320 4.640 0.110 0.000 0.241 27 D C -0.625 175.618 176.300 -0.095 0.000 1.087 27 D CA -0.581 53.314 54.000 -0.174 0.000 0.851 27 D CB 2.365 43.111 40.800 -0.090 0.000 1.474 27 D HN 0.561 nan 8.370 nan 0.000 0.478 28 S N -0.455 115.217 115.700 -0.046 0.000 2.599 28 S HA 0.786 5.322 4.470 0.110 0.000 0.287 28 S C -0.327 174.300 174.600 0.045 0.000 1.105 28 S CA -0.838 57.371 58.200 0.017 0.000 0.899 28 S CB 1.949 65.157 63.200 0.014 0.000 1.100 28 S HN 0.371 nan 8.310 nan 0.000 0.482 29 V N -1.440 118.490 119.914 0.026 0.000 2.914 29 V HA 0.942 5.128 4.120 0.110 0.000 0.314 29 V C -0.898 175.128 176.094 -0.113 0.000 1.084 29 V CA -0.885 61.377 62.300 -0.063 0.000 0.963 29 V CB 1.429 33.190 31.823 -0.104 0.000 1.025 29 V HN 0.791 nan 8.190 nan 0.000 0.432 30 V N 1.976 121.756 119.914 -0.223 0.000 2.540 30 V HA 0.587 4.773 4.120 0.110 0.000 0.302 30 V C -1.125 174.794 176.094 -0.292 0.000 1.035 30 V CA -0.310 61.889 62.300 -0.167 0.000 0.873 30 V CB 1.680 33.521 31.823 0.031 0.000 0.992 30 V HN 0.998 nan 8.190 nan 0.000 0.428 31 W N 4.148 125.451 121.300 0.006 0.000 2.761 31 W HA 0.766 5.492 4.660 0.111 0.000 0.340 31 W C -0.754 175.872 176.519 0.178 0.000 1.072 31 W CA -0.738 56.667 57.345 0.099 0.000 1.215 31 W CB 1.918 31.435 29.460 0.094 0.000 1.420 31 W HN 0.394 nan 8.180 nan 0.000 0.519 32 L N 3.661 125.208 121.223 0.540 0.000 2.353 32 L HA 0.740 5.146 4.340 0.110 0.000 0.270 32 L C 0.557 177.728 176.870 0.501 0.000 1.003 32 L CA 0.659 55.812 54.840 0.521 0.000 0.862 32 L CB 0.413 42.761 42.059 0.482 0.000 1.221 32 L HN 0.790 nan 8.230 nan 0.000 0.430 33 G N 4.346 113.424 108.800 0.463 0.000 2.596 33 G HA2 -0.398 3.627 3.960 0.110 0.000 0.304 33 G HA3 -0.398 3.627 3.960 0.110 0.000 0.304 33 G C 0.315 175.432 174.900 0.362 0.000 1.189 33 G CA 0.661 45.997 45.100 0.394 0.000 0.986 33 G HN 0.954 nan 8.290 nan 0.000 0.548 34 D N 0.534 121.180 120.400 0.411 0.000 2.402 34 D HA 0.332 5.038 4.640 0.110 0.000 0.216 34 D C 0.916 177.578 176.300 0.603 0.000 1.128 34 D CA -0.126 54.115 54.000 0.402 0.000 0.833 34 D CB -0.159 40.926 40.800 0.474 0.000 0.971 34 D HN 0.561 nan 8.370 nan 0.000 0.503 35 L N 0.717 122.309 121.223 0.616 0.000 2.307 35 L HA 0.341 4.747 4.340 0.110 0.000 0.282 35 L C 0.405 177.517 176.870 0.403 0.000 1.051 35 L CA -0.756 54.374 54.840 0.484 0.000 0.804 35 L CB 1.818 44.098 42.059 0.368 0.000 1.197 35 L HN -0.037 nan 8.230 nan 0.000 0.431 36 Q N 0.877 120.675 119.800 -0.004 0.000 2.279 36 Q HA 0.133 4.539 4.340 0.110 0.000 0.256 36 Q C 0.579 176.364 176.000 -0.358 0.000 0.937 36 Q CA -0.176 55.301 55.803 -0.543 0.000 0.933 36 Q CB 1.317 29.547 28.738 -0.848 0.000 1.189 36 Q HN 0.823 nan 8.270 nan 0.000 0.417 37 T N 0.021 114.402 114.554 -0.287 0.000 3.042 37 T HA 0.138 4.554 4.350 0.110 0.000 0.245 37 T C -0.018 174.350 174.700 -0.554 0.000 1.029 37 T CA 0.343 62.208 62.100 -0.392 0.000 1.120 37 T CB 0.136 68.959 68.868 -0.074 0.000 0.917 37 T HN 0.631 nan 8.240 nan 0.000 0.467 38 H N 0.015 119.001 119.070 -0.140 0.000 2.980 38 H HA 0.796 5.418 4.556 0.109 0.000 0.367 38 H C -0.744 174.532 175.328 -0.086 0.000 1.206 38 H CA -1.061 54.972 56.048 -0.024 0.000 1.126 38 H CB 1.648 31.484 29.762 0.122 0.000 1.838 38 H HN 0.235 nan 8.280 nan 0.000 0.552 39 R N 1.220 121.789 120.500 0.115 0.000 2.673 39 R HA 0.419 4.825 4.340 0.110 0.000 0.281 39 R C -1.911 174.519 176.300 0.218 0.000 0.991 39 R CA -0.876 55.275 56.100 0.086 0.000 0.896 39 R CB 1.703 32.011 30.300 0.013 0.000 1.201 39 R HN 0.670 nan 8.270 nan 0.000 0.457 40 W N 4.323 125.607 121.300 -0.026 0.000 2.538 40 W HA 0.283 5.009 4.660 0.109 0.000 0.291 40 W C -0.989 175.504 176.519 -0.043 0.000 1.020 40 W CA -0.784 56.542 57.345 -0.031 0.000 1.375 40 W CB 1.264 30.696 29.460 -0.046 0.000 1.247 40 W HN 0.556 nan 8.180 nan 0.000 0.377 41 S N 3.116 118.878 115.700 0.103 0.000 2.562 41 S HA -0.016 4.520 4.470 0.110 0.000 0.281 41 S C 1.371 175.828 174.600 -0.238 0.000 1.333 41 S CA 0.663 58.825 58.200 -0.063 0.000 1.052 41 S CB 0.861 64.056 63.200 -0.009 0.000 0.884 41 S HN 0.576 nan 8.310 nan 0.000 0.506 42 N N 2.810 121.332 118.700 -0.296 0.000 2.096 42 N HA -0.178 4.628 4.740 0.110 0.000 0.195 42 N C 0.659 176.033 175.510 -0.226 0.000 1.017 42 N CA 2.276 55.120 53.050 -0.344 0.000 0.870 42 N CB -0.213 38.090 38.487 -0.308 0.000 1.024 42 N HN 0.699 nan 8.380 nan 0.000 0.434 43 D N -1.026 119.293 120.400 -0.134 0.000 2.378 43 D HA -0.005 4.700 4.640 0.110 0.000 0.227 43 D C -0.076 176.215 176.300 -0.015 0.000 1.012 43 D CA 0.455 54.411 54.000 -0.073 0.000 0.905 43 D CB -0.145 40.625 40.800 -0.051 0.000 0.895 43 D HN 0.127 nan 8.370 nan 0.000 0.532 44 S N -0.647 115.069 115.700 0.026 0.000 2.502 44 S HA 0.552 5.088 4.470 0.110 0.000 0.304 44 S C 0.844 175.617 174.600 0.288 0.000 1.097 44 S CA -0.554 57.732 58.200 0.143 0.000 1.045 44 S CB 1.815 65.137 63.200 0.202 0.000 1.019 44 S HN 0.011 nan 8.310 nan 0.000 0.481 45 A N 3.444 126.390 122.820 0.211 0.000 2.066 45 A HA 0.232 4.618 4.320 0.110 0.000 0.218 45 A C 1.165 178.903 177.584 0.257 0.000 1.157 45 A CA 1.379 53.551 52.037 0.225 0.000 0.670 45 A CB -0.709 18.354 19.000 0.105 0.000 0.804 45 A HN 1.015 nan 8.150 nan 0.000 0.453 46 T N -3.262 111.384 114.554 0.152 0.000 2.916 46 T HA 0.686 5.102 4.350 0.110 0.000 0.292 46 T C -0.389 174.108 174.700 -0.339 0.000 1.064 46 T CA -0.733 61.283 62.100 -0.139 0.000 1.011 46 T CB 1.269 70.080 68.868 -0.095 0.000 1.152 46 T HN 0.067 nan 8.240 nan 0.000 0.510 47 I N 1.919 122.154 120.570 -0.559 0.000 2.428 47 I HA 0.322 4.558 4.170 0.110 0.000 0.289 47 I C 0.343 176.382 176.117 -0.130 0.000 1.019 47 I CA -0.267 60.782 61.300 -0.418 0.000 1.351 47 I CB 1.369 39.184 38.000 -0.310 0.000 1.412 47 I HN 0.634 nan 8.210 nan 0.000 0.513 48 S N 6.045 121.733 115.700 -0.019 0.000 2.442 48 S HA 0.498 5.034 4.470 0.110 0.000 0.297 48 S C -0.339 174.275 174.600 0.025 0.000 1.131 48 S CA -0.614 57.544 58.200 -0.070 0.000 1.092 48 S CB 0.512 63.700 63.200 -0.021 0.000 0.998 48 S HN 0.172 nan 8.310 nan 0.000 0.478 49 F N 2.309 122.189 119.950 -0.117 0.000 2.459 49 F HA 0.272 4.865 4.527 0.110 0.000 0.346 49 F C 1.936 177.555 175.800 -0.302 0.000 1.128 49 F CA -0.822 56.993 58.000 -0.310 0.000 1.268 49 F CB 0.293 39.086 39.000 -0.345 0.000 1.161 49 F HN 0.648 nan 8.300 nan 0.000 0.583 50 T N -1.788 112.634 114.554 -0.220 0.000 3.209 50 T HA 0.311 4.727 4.350 0.110 0.000 0.295 50 T C 0.037 174.506 174.700 -0.385 0.000 0.977 50 T CA -0.391 61.557 62.100 -0.253 0.000 0.922 50 T CB 0.088 68.810 68.868 -0.243 0.000 1.152 50 T HN 0.291 nan 8.240 nan 0.000 0.527 51 K N 1.565 121.623 120.400 -0.570 0.000 2.502 51 K HA 0.418 4.804 4.320 0.110 0.000 0.257 51 K C -2.539 173.632 176.600 -0.715 0.000 0.938 51 K CA -2.089 53.714 56.287 -0.808 0.000 0.819 51 K CB 2.433 33.945 32.500 -1.646 0.000 1.333 51 K HN -0.301 nan 8.250 nan 0.000 0.434 52 P HA -0.091 nan 4.420 nan 0.000 0.225 52 P C 0.506 177.641 177.300 -0.275 0.000 1.148 52 P CA 1.193 64.141 63.100 -0.254 0.000 0.779 52 P CB 0.090 31.765 31.700 -0.042 0.000 0.780 53 W N -1.533 119.602 121.300 -0.276 0.000 3.102 53 W HA 0.414 5.140 4.660 0.109 0.000 0.401 53 W C 0.461 176.719 176.519 -0.435 0.000 1.070 53 W CA -0.401 56.759 57.345 -0.309 0.000 1.921 53 W CB -1.443 27.879 29.460 -0.230 0.000 1.118 53 W HN -0.178 nan 8.180 nan 0.000 0.647 54 S N 1.217 116.396 115.700 -0.868 0.000 2.465 54 S HA -0.269 4.267 4.470 0.110 0.000 0.241 54 S C 1.701 175.836 174.600 -0.775 0.000 1.000 54 S CA 1.569 59.151 58.200 -1.032 0.000 0.964 54 S CB -0.180 62.132 63.200 -1.479 0.000 0.763 54 S HN 0.427 nan 8.310 nan 0.000 0.512 55 Q N 0.320 119.625 119.800 -0.824 0.000 2.360 55 Q HA 0.220 4.625 4.340 0.110 0.000 0.202 55 Q C 1.392 177.376 176.000 -0.027 0.000 0.915 55 Q CA 0.375 55.877 55.803 -0.503 0.000 0.943 55 Q CB -0.165 28.242 28.738 -0.552 0.000 1.064 55 Q HN 0.496 nan 8.270 nan 0.000 0.511 56 G N 1.815 110.566 108.800 -0.083 0.000 2.651 56 G HA2 -0.356 3.670 3.960 0.110 0.000 0.315 56 G HA3 -0.356 3.670 3.960 0.110 0.000 0.315 56 G C 0.256 175.138 174.900 -0.030 0.000 1.258 56 G CA 0.605 45.656 45.100 -0.081 0.000 1.002 56 G HN 0.365 nan 8.290 nan 0.000 0.551 57 K N 0.509 120.910 120.400 0.002 0.000 2.455 57 K HA 0.370 4.755 4.320 0.110 0.000 0.206 57 K C 0.866 177.511 176.600 0.076 0.000 1.027 57 K CA -0.230 56.069 56.287 0.019 0.000 1.113 57 K CB 0.395 32.891 32.500 -0.006 0.000 0.850 57 K HN 0.445 nan 8.250 nan 0.000 0.503 58 L N 2.517 123.829 121.223 0.148 0.000 2.456 58 L HA 0.035 4.441 4.340 0.110 0.000 0.272 58 L C 1.105 178.052 176.870 0.129 0.000 1.189 58 L CA -0.016 54.929 54.840 0.175 0.000 0.846 58 L CB 0.493 42.720 42.059 0.281 0.000 1.111 58 L HN 0.133 nan 8.230 nan 0.000 0.475 59 S N 1.680 117.452 115.700 0.119 0.000 2.632 59 S HA 0.163 4.699 4.470 0.110 0.000 0.267 59 S C 0.954 175.649 174.600 0.158 0.000 1.276 59 S CA -0.850 57.413 58.200 0.105 0.000 0.998 59 S CB 0.986 64.231 63.200 0.075 0.000 0.953 59 S HN 0.594 nan 8.310 nan 0.000 0.547 60 N N 1.185 119.969 118.700 0.140 0.000 2.061 60 N HA -0.218 4.588 4.740 0.110 0.000 0.193 60 N C 1.748 177.357 175.510 0.164 0.000 1.030 60 N CA 1.823 54.981 53.050 0.181 0.000 0.856 60 N CB -0.714 37.847 38.487 0.123 0.000 1.023 60 N HN 0.843 nan 8.380 nan 0.000 0.424 61 Q N 0.865 120.723 119.800 0.097 0.000 2.135 61 Q HA -0.156 4.250 4.340 0.110 0.000 0.204 61 Q C 1.898 177.928 176.000 0.050 0.000 0.981 61 Q CA 1.422 57.258 55.803 0.054 0.000 0.856 61 Q CB 0.103 28.859 28.738 0.029 0.000 0.902 61 Q HN 0.499 nan 8.270 nan 0.000 0.425 62 Q N -0.867 118.984 119.800 0.084 0.000 2.083 62 Q HA -0.167 4.239 4.340 0.110 0.000 0.198 62 Q C 1.827 177.882 176.000 0.092 0.000 0.969 62 Q CA 1.102 56.947 55.803 0.069 0.000 0.838 62 Q CB -0.426 28.366 28.738 0.091 0.000 0.900 62 Q HN 0.559 nan 8.270 nan 0.000 0.436 63 W N 1.877 123.180 121.300 0.004 0.000 2.380 63 W HA -0.283 4.443 4.660 0.110 0.000 0.317 63 W C 2.307 178.825 176.519 -0.002 0.000 1.196 63 W CA 2.276 59.630 57.345 0.016 0.000 1.307 63 W CB -0.199 29.321 29.460 0.100 0.000 1.157 63 W HN 0.258 nan 8.180 nan 0.000 0.483 64 E N 1.397 121.583 120.200 -0.023 0.000 2.108 64 E HA -0.376 4.040 4.350 0.110 0.000 0.203 64 E C 1.880 178.370 176.600 -0.183 0.000 1.022 64 E CA 2.568 58.894 56.400 -0.124 0.000 0.823 64 E CB -1.295 28.399 29.700 -0.010 0.000 0.744 64 E HN 0.528 nan 8.360 nan 0.000 0.456 65 K N -0.642 119.678 120.400 -0.134 0.000 2.057 65 K HA -0.068 4.318 4.320 0.110 0.000 0.207 65 K C 2.321 178.806 176.600 -0.191 0.000 1.049 65 K CA 1.513 57.725 56.287 -0.125 0.000 0.931 65 K CB -0.288 32.155 32.500 -0.095 0.000 0.714 65 K HN 0.297 nan 8.250 nan 0.000 0.440 66 L N 1.799 122.839 121.223 -0.305 0.000 1.988 66 L HA -0.168 4.238 4.340 0.110 0.000 0.207 66 L C 2.721 179.283 176.870 -0.514 0.000 1.071 66 L CA 1.869 56.448 54.840 -0.435 0.000 0.744 66 L CB -0.687 41.105 42.059 -0.444 0.000 0.893 66 L HN 0.367 nan 8.230 nan 0.000 0.433 67 Q N -1.549 117.809 119.800 -0.736 0.000 2.197 67 Q HA -0.311 4.095 4.340 0.110 0.000 0.207 67 Q C 2.297 178.093 176.000 -0.339 0.000 0.984 67 Q CA 1.880 57.287 55.803 -0.661 0.000 0.869 67 Q CB -0.316 27.901 28.738 -0.869 0.000 0.906 67 Q HN 0.675 nan 8.270 nan 0.000 0.426 68 H N 0.521 119.403 119.070 -0.313 0.000 2.321 68 H HA -0.162 4.460 4.556 0.110 0.000 0.300 68 H C 2.121 177.371 175.328 -0.129 0.000 1.087 68 H CA 1.957 57.898 56.048 -0.178 0.000 1.319 68 H CB -0.111 29.567 29.762 -0.140 0.000 1.379 68 H HN 0.511 nan 8.280 nan 0.000 0.501 69 M N -1.037 118.437 119.600 -0.209 0.000 2.175 69 M HA -0.056 4.490 4.480 0.110 0.000 0.264 69 M C 1.772 177.964 176.300 -0.179 0.000 1.063 69 M CA 1.527 56.682 55.300 -0.242 0.000 1.119 69 M CB -0.739 31.698 32.600 -0.271 0.000 1.377 69 M HN -0.057 nan 8.290 nan 0.000 0.415 70 F N 1.424 121.310 119.950 -0.107 0.000 2.134 70 F HA -0.125 4.468 4.527 0.110 0.000 0.299 70 F C 2.670 178.627 175.800 0.263 0.000 1.097 70 F CA 1.635 59.674 58.000 0.064 0.000 1.264 70 F CB -1.154 37.785 39.000 -0.102 0.000 1.001 70 F HN 0.288 nan 8.300 nan 0.000 0.479 71 Q N -0.252 119.692 119.800 0.241 0.000 2.077 71 Q HA -0.207 4.198 4.340 0.110 0.000 0.206 71 Q C 2.363 178.472 176.000 0.181 0.000 0.989 71 Q CA 2.144 58.120 55.803 0.289 0.000 0.853 71 Q CB -0.608 28.142 28.738 0.019 0.000 0.907 71 Q HN 0.252 nan 8.270 nan 0.000 0.418 72 V N 0.009 119.923 119.914 0.001 0.000 2.407 72 V HA -0.271 3.915 4.120 0.110 0.000 0.248 72 V C 1.897 178.072 176.094 0.135 0.000 1.055 72 V CA 1.926 64.224 62.300 -0.003 0.000 1.049 72 V CB -0.696 31.059 31.823 -0.114 0.000 0.662 72 V HN 0.427 nan 8.190 nan 0.000 0.455 73 Y N 1.501 121.869 120.300 0.113 0.000 2.145 73 Y HA -0.265 4.351 4.550 0.109 0.000 0.286 73 Y C 2.729 178.758 175.900 0.216 0.000 1.145 73 Y CA 2.229 60.440 58.100 0.185 0.000 1.148 73 Y CB -0.373 38.241 38.460 0.255 0.000 0.981 73 Y HN 0.094 nan 8.280 nan 0.000 0.507 74 R N -0.047 120.477 120.500 0.039 0.000 2.094 74 R HA -0.174 4.232 4.340 0.110 0.000 0.239 74 R C 2.034 178.264 176.300 -0.117 0.000 1.137 74 R CA 2.470 58.467 56.100 -0.171 0.000 0.943 74 R CB -0.675 29.519 30.300 -0.176 0.000 0.850 74 R HN 0.357 nan 8.270 nan 0.000 0.433 75 V N 0.209 120.102 119.914 -0.034 0.000 2.343 75 V HA -0.228 3.958 4.120 0.110 0.000 0.247 75 V C 2.285 178.374 176.094 -0.008 0.000 1.051 75 V CA 2.148 64.435 62.300 -0.022 0.000 1.036 75 V CB -0.417 31.406 31.823 -0.001 0.000 0.654 75 V HN 0.369 nan 8.190 nan 0.000 0.451 76 S N -0.423 115.278 115.700 0.002 0.000 2.371 76 S HA -0.124 4.412 4.470 0.110 0.000 0.224 76 S C 1.768 176.375 174.600 0.011 0.000 1.029 76 S CA 1.550 59.764 58.200 0.024 0.000 0.978 76 S CB -0.439 62.810 63.200 0.081 0.000 0.833 76 S HN 0.621 nan 8.310 nan 0.000 0.466 77 F N 2.636 122.443 119.950 -0.239 0.000 2.171 77 F HA -0.174 4.418 4.527 0.110 0.000 0.300 77 F C 2.324 178.091 175.800 -0.055 0.000 1.090 77 F CA 1.479 59.340 58.000 -0.232 0.000 1.293 77 F CB -0.714 37.937 39.000 -0.582 0.000 1.013 77 F HN 0.104 nan 8.300 nan 0.000 0.486 78 T N 0.854 115.432 114.554 0.040 0.000 2.643 78 T HA -0.210 4.206 4.350 0.110 0.000 0.264 78 T C 2.176 176.875 174.700 -0.001 0.000 1.045 78 T CA 1.432 63.585 62.100 0.089 0.000 1.155 78 T CB -0.376 68.533 68.868 0.069 0.000 0.863 78 T HN 0.185 nan 8.240 nan 0.000 0.420 79 R N 0.866 121.351 120.500 -0.026 0.000 2.120 79 R HA -0.124 4.282 4.340 0.110 0.000 0.234 79 R C 1.716 177.963 176.300 -0.089 0.000 1.123 79 R CA 1.474 57.554 56.100 -0.033 0.000 0.975 79 R CB -0.473 29.816 30.300 -0.018 0.000 0.866 79 R HN 0.357 nan 8.270 nan 0.000 0.446 80 D N 0.539 120.852 120.400 -0.144 0.000 2.084 80 D HA -0.141 4.565 4.640 0.110 0.000 0.194 80 D C 1.953 178.090 176.300 -0.272 0.000 0.990 80 D CA 0.958 54.848 54.000 -0.184 0.000 0.826 80 D CB -0.166 40.531 40.800 -0.172 0.000 0.971 80 D HN 0.118 nan 8.370 nan 0.000 0.453 81 I N 1.137 121.436 120.570 -0.453 0.000 2.163 81 I HA -0.250 3.986 4.170 0.110 0.000 0.243 81 I C 2.250 178.130 176.117 -0.395 0.000 1.085 81 I CA 1.294 62.265 61.300 -0.549 0.000 1.347 81 I CB -1.310 36.106 38.000 -0.973 0.000 1.044 81 I HN 0.175 nan 8.210 nan 0.000 0.408 82 Q N -0.032 119.604 119.800 -0.273 0.000 2.197 82 Q HA -0.260 4.146 4.340 0.110 0.000 0.207 82 Q C 2.066 178.023 176.000 -0.073 0.000 0.984 82 Q CA 1.631 57.389 55.803 -0.074 0.000 0.869 82 Q CB -0.119 28.643 28.738 0.040 0.000 0.906 82 Q HN 0.444 nan 8.270 nan 0.000 0.426 83 E N 0.493 120.628 120.200 -0.108 0.000 2.140 83 E HA -0.008 4.408 4.350 0.110 0.000 0.191 83 E C 1.718 178.255 176.600 -0.106 0.000 0.973 83 E CA 0.357 56.707 56.400 -0.083 0.000 0.829 83 E CB 0.065 29.724 29.700 -0.068 0.000 0.781 83 E HN 0.243 nan 8.360 nan 0.000 0.466 84 L N -0.458 120.678 121.223 -0.146 0.000 2.046 84 L HA -0.172 4.234 4.340 0.110 0.000 0.208 84 L C 2.269 179.041 176.870 -0.163 0.000 1.077 84 L CA 0.800 55.555 54.840 -0.142 0.000 0.747 84 L CB -0.508 41.454 42.059 -0.162 0.000 0.896 84 L HN 0.070 nan 8.230 nan 0.000 0.432 85 V N 0.185 119.970 119.914 -0.215 0.000 2.278 85 V HA -0.385 3.801 4.120 0.110 0.000 0.251 85 V C 2.485 178.451 176.094 -0.212 0.000 1.062 85 V CA 2.064 64.198 62.300 -0.277 0.000 1.038 85 V CB -0.644 30.933 31.823 -0.409 0.000 0.646 85 V HN 0.456 nan 8.190 nan 0.000 0.447 86 K N -0.882 119.434 120.400 -0.141 0.000 2.147 86 K HA -0.156 4.230 4.320 0.110 0.000 0.205 86 K C 2.131 178.676 176.600 -0.092 0.000 1.049 86 K CA 1.705 57.935 56.287 -0.095 0.000 0.936 86 K CB -0.229 32.239 32.500 -0.053 0.000 0.722 86 K HN 0.415 nan 8.250 nan 0.000 0.446 87 M N -0.141 119.402 119.600 -0.094 0.000 2.319 87 M HA -0.050 4.496 4.480 0.110 0.000 0.265 87 M C 1.536 177.783 176.300 -0.088 0.000 1.068 87 M CA 1.131 56.386 55.300 -0.074 0.000 1.118 87 M CB 0.346 32.910 32.600 -0.061 0.000 1.395 87 M HN 0.086 nan 8.290 nan 0.000 0.435 88 M N -0.856 118.663 119.600 -0.136 0.000 2.615 88 M HA 0.159 4.705 4.480 0.110 0.000 0.262 88 M C 1.179 177.349 176.300 -0.215 0.000 1.198 88 M CA 0.271 55.462 55.300 -0.182 0.000 1.165 88 M CB -0.642 31.795 32.600 -0.272 0.000 1.310 88 M HN 0.239 nan 8.290 nan 0.000 0.494 89 S N 2.785 118.361 115.700 -0.205 0.000 2.558 89 S HA 0.059 4.595 4.470 0.110 0.000 0.287 89 S C -1.681 172.840 174.600 -0.131 0.000 1.321 89 S CA -0.588 57.503 58.200 -0.182 0.000 1.048 89 S CB 0.184 63.288 63.200 -0.160 0.000 0.844 89 S HN 0.136 nan 8.310 nan 0.000 0.512 90 P HA 0.212 nan 4.420 nan 0.000 0.249 90 P C 1.023 178.228 177.300 -0.158 0.000 1.229 90 P CA -0.037 62.989 63.100 -0.122 0.000 0.788 90 P CB 0.089 31.739 31.700 -0.082 0.000 1.072 91 K N 0.940 121.222 120.400 -0.196 0.000 2.032 91 K HA -0.161 4.224 4.320 0.110 0.000 0.218 91 K C 0.625 177.016 176.600 -0.348 0.000 1.054 91 K CA 1.518 57.640 56.287 -0.275 0.000 0.941 91 K CB -0.109 32.181 32.500 -0.350 0.000 0.720 91 K HN 0.056 nan 8.250 nan 0.000 0.449 92 E N 0.221 120.180 120.200 -0.402 0.000 2.248 92 E HA 0.316 4.732 4.350 0.110 0.000 0.267 92 E C -1.314 175.105 176.600 -0.300 0.000 0.877 92 E CA -0.546 55.626 56.400 -0.381 0.000 0.759 92 E CB 1.926 31.265 29.700 -0.601 0.000 1.182 92 E HN 0.202 nan 8.360 nan 0.000 0.418 93 D N -0.251 120.010 120.400 -0.232 0.000 2.596 93 D HA 0.306 5.012 4.640 0.110 0.000 0.262 93 D C -1.002 175.178 176.300 -0.200 0.000 1.210 93 D CA -0.503 53.325 54.000 -0.286 0.000 0.873 93 D CB 1.046 41.747 40.800 -0.165 0.000 1.408 93 D HN 0.208 nan 8.370 nan 0.000 0.441 94 Y N 0.204 120.508 120.300 0.007 0.000 2.511 94 Y HA 0.281 4.896 4.550 0.109 0.000 0.347 94 Y C -1.339 174.570 175.900 0.014 0.000 1.257 94 Y CA -1.062 57.059 58.100 0.035 0.000 1.469 94 Y CB -0.137 38.357 38.460 0.057 0.000 1.353 94 Y HN 0.198 nan 8.280 nan 0.000 0.617 95 P HA 0.281 nan 4.420 nan 0.000 0.274 95 P C -1.085 176.351 177.300 0.225 0.000 1.231 95 P CA -0.103 63.148 63.100 0.252 0.000 0.790 95 P CB 0.741 32.513 31.700 0.120 0.000 0.951 96 I N 1.406 122.184 120.570 0.347 0.000 2.545 96 I HA 0.269 4.505 4.170 0.110 0.000 0.292 96 I C -0.149 176.165 176.117 0.329 0.000 1.040 96 I CA -0.627 60.824 61.300 0.253 0.000 1.068 96 I CB 2.065 40.230 38.000 0.276 0.000 1.251 96 I HN 0.150 nan 8.210 nan 0.000 0.424 97 E N 6.967 127.264 120.200 0.162 0.000 2.176 97 E HA 0.602 5.018 4.350 0.110 0.000 0.267 97 E C -1.027 175.728 176.600 0.259 0.000 0.893 97 E CA -0.462 56.064 56.400 0.210 0.000 0.761 97 E CB 2.727 32.490 29.700 0.105 0.000 1.133 97 E HN 0.390 nan 8.360 nan 0.000 0.409 98 I N 2.074 122.875 120.570 0.385 0.000 2.498 98 I HA 0.244 4.480 4.170 0.110 0.000 0.290 98 I C -0.320 176.007 176.117 0.350 0.000 1.032 98 I CA -0.542 61.018 61.300 0.433 0.000 1.073 98 I CB 1.883 40.247 38.000 0.605 0.000 1.251 98 I HN 0.173 nan 8.210 nan 0.000 0.426 99 Q N 5.563 125.545 119.800 0.303 0.000 2.375 99 Q HA 0.722 5.128 4.340 0.110 0.000 0.271 99 Q C -1.650 174.500 176.000 0.250 0.000 1.074 99 Q CA -0.870 55.073 55.803 0.233 0.000 0.808 99 Q CB 3.214 32.067 28.738 0.192 0.000 1.327 99 Q HN 0.377 nan 8.270 nan 0.000 0.441 100 L N 0.909 122.252 121.223 0.199 0.000 2.386 100 L HA 0.585 4.991 4.340 0.110 0.000 0.271 100 L C -0.676 176.308 176.870 0.190 0.000 0.993 100 L CA -0.241 54.731 54.840 0.220 0.000 0.819 100 L CB 2.336 44.508 42.059 0.189 0.000 1.294 100 L HN 0.496 nan 8.230 nan 0.000 0.414 101 S N 1.986 117.826 115.700 0.235 0.000 2.774 101 S HA 0.913 5.449 4.470 0.110 0.000 0.297 101 S C -0.874 173.934 174.600 0.348 0.000 1.143 101 S CA -0.230 58.113 58.200 0.239 0.000 1.090 101 S CB 0.772 64.069 63.200 0.161 0.000 1.019 101 S HN 0.796 nan 8.310 nan 0.000 0.482 102 A N 3.231 126.181 122.820 0.217 0.000 2.386 102 A HA 1.079 5.465 4.320 0.110 0.000 0.308 102 A C 0.485 177.864 177.584 -0.343 0.000 1.128 102 A CA -0.232 51.796 52.037 -0.014 0.000 0.789 102 A CB 1.280 20.282 19.000 0.004 0.000 1.325 102 A HN 1.847 nan 8.150 nan 0.000 0.437 103 G N -1.615 106.684 108.800 -0.835 0.000 2.339 103 G HA2 0.533 4.558 3.960 0.110 0.000 0.275 103 G HA3 0.533 4.558 3.960 0.110 0.000 0.275 103 G C -0.518 173.882 174.900 -0.834 0.000 1.323 103 G CA 0.302 45.075 45.100 -0.545 0.000 0.927 103 G HN 2.520 nan 8.290 nan 0.000 0.486 104 C N -1.691 117.511 119.300 -0.163 0.000 3.288 104 C HA 0.913 5.438 4.460 0.110 0.000 0.318 104 C C -0.667 174.457 174.990 0.224 0.000 1.356 104 C CA -0.858 58.161 59.018 0.001 0.000 1.359 104 C CB 1.398 29.159 27.740 0.035 0.000 1.688 104 C HN 1.153 nan 8.230 nan 0.000 0.467 105 E N 1.119 121.425 120.200 0.177 0.000 2.195 105 E HA 0.645 5.061 4.350 0.110 0.000 0.271 105 E C -0.916 175.516 176.600 -0.281 0.000 0.923 105 E CA -0.569 55.835 56.400 0.006 0.000 0.790 105 E CB 1.195 30.896 29.700 0.003 0.000 1.155 105 E HN 0.653 nan 8.360 nan 0.000 0.402 106 M N 2.929 122.333 119.600 -0.327 0.000 2.363 106 M HA 0.366 4.912 4.480 0.110 0.000 0.343 106 M C -1.156 174.803 176.300 -0.568 0.000 1.165 106 M CA -0.583 54.523 55.300 -0.324 0.000 1.046 106 M CB 0.616 33.175 32.600 -0.069 0.000 1.648 106 M HN 0.431 nan 8.290 nan 0.000 0.452 107 Y N 1.000 121.349 120.300 0.081 0.000 2.536 107 Y HA 0.447 5.062 4.550 0.109 0.000 0.347 107 Y C -1.717 174.214 175.900 0.051 0.000 1.000 107 Y CA -2.128 56.010 58.100 0.062 0.000 1.051 107 Y CB 0.647 39.140 38.460 0.056 0.000 1.259 107 Y HN 0.505 nan 8.280 nan 0.000 0.468 108 P HA 0.093 nan 4.420 nan 0.000 0.258 108 P C 0.490 177.846 177.300 0.093 0.000 1.319 108 P CA 0.391 63.559 63.100 0.114 0.000 0.785 108 P CB 0.072 31.826 31.700 0.091 0.000 1.252 109 G N -0.667 108.201 108.800 0.114 0.000 2.641 109 G HA2 0.329 4.355 3.960 0.110 0.000 0.239 109 G HA3 0.329 4.355 3.960 0.110 0.000 0.239 109 G C 0.415 175.360 174.900 0.076 0.000 1.402 109 G CA -0.238 44.910 45.100 0.080 0.000 1.046 109 G HN 0.149 nan 8.290 nan 0.000 0.565 110 N N -0.377 118.360 118.700 0.062 0.000 3.091 110 N HA 0.603 5.409 4.740 0.110 0.000 0.301 110 N C 0.127 175.685 175.510 0.080 0.000 1.325 110 N CA 0.342 53.425 53.050 0.055 0.000 1.143 110 N CB 0.129 38.638 38.487 0.036 0.000 1.450 110 N HN 0.960 nan 8.380 nan 0.000 0.542 111 A N 0.204 123.101 122.820 0.127 0.000 2.374 111 A HA 0.939 5.325 4.320 0.110 0.000 0.317 111 A C 0.117 177.881 177.584 0.300 0.000 1.094 111 A CA -0.126 52.032 52.037 0.202 0.000 0.765 111 A CB 1.184 20.311 19.000 0.213 0.000 1.268 111 A HN 1.387 nan 8.150 nan 0.000 0.438 112 S N 0.385 116.293 115.700 0.348 0.000 2.597 112 S HA 0.652 5.188 4.470 0.110 0.000 0.274 112 S C -1.257 173.541 174.600 0.330 0.000 1.132 112 S CA -0.639 57.732 58.200 0.284 0.000 0.835 112 S CB 1.351 64.623 63.200 0.120 0.000 1.092 112 S HN 1.072 nan 8.310 nan 0.000 0.457 113 E N 0.413 120.811 120.200 0.330 0.000 2.308 113 E HA 0.679 5.095 4.350 0.110 0.000 0.275 113 E C -1.388 175.374 176.600 0.269 0.000 0.890 113 E CA -0.588 56.005 56.400 0.321 0.000 0.754 113 E CB 2.166 32.116 29.700 0.417 0.000 1.207 113 E HN 0.691 nan 8.360 nan 0.000 0.426 114 S N 2.768 118.605 115.700 0.227 0.000 2.578 114 S HA 0.731 5.267 4.470 0.110 0.000 0.301 114 S C -1.042 173.702 174.600 0.241 0.000 1.091 114 S CA -0.685 57.577 58.200 0.103 0.000 1.032 114 S CB 0.589 63.808 63.200 0.032 0.000 1.064 114 S HN 0.445 nan 8.310 nan 0.000 0.508 115 F N 0.334 120.376 119.950 0.153 0.000 2.613 115 F HA 0.892 5.485 4.527 0.110 0.000 0.314 115 F C -1.363 174.493 175.800 0.094 0.000 1.075 115 F CA -1.457 56.612 58.000 0.116 0.000 0.945 115 F CB 1.226 40.132 39.000 -0.156 0.000 1.310 115 F HN 0.373 nan 8.300 nan 0.000 0.467 116 L N 2.733 124.220 121.223 0.441 0.000 2.680 116 L HA 0.456 4.862 4.340 0.110 0.000 0.260 116 L C -1.989 175.283 176.870 0.670 0.000 0.975 116 L CA -0.385 54.704 54.840 0.414 0.000 0.920 116 L CB 0.895 43.109 42.059 0.258 0.000 1.234 116 L HN 0.886 nan 8.230 nan 0.000 0.429 117 H N 3.134 122.459 119.070 0.424 0.000 2.499 117 H HA 0.837 5.458 4.556 0.109 0.000 0.340 117 H C -0.973 174.597 175.328 0.403 0.000 1.148 117 H CA -1.284 54.998 56.048 0.390 0.000 1.215 117 H CB 2.551 32.334 29.762 0.036 0.000 1.529 117 H HN 0.380 nan 8.280 nan 0.000 0.510 118 V N 1.885 122.164 119.914 0.607 0.000 2.540 118 V HA 0.516 4.702 4.120 0.110 0.000 0.302 118 V C -0.227 176.146 176.094 0.464 0.000 1.035 118 V CA -0.725 61.861 62.300 0.477 0.000 0.873 118 V CB 1.412 33.488 31.823 0.422 0.000 0.992 118 V HN 0.895 nan 8.190 nan 0.000 0.428 119 A N 4.273 127.327 122.820 0.389 0.000 2.320 119 A HA 0.925 5.311 4.320 0.110 0.000 0.334 119 A C -1.308 176.511 177.584 0.393 0.000 1.147 119 A CA -0.444 51.809 52.037 0.360 0.000 0.820 119 A CB 1.265 20.433 19.000 0.281 0.000 1.218 119 A HN 0.866 nan 8.150 nan 0.000 0.482 120 F N 1.485 121.550 119.950 0.191 0.000 2.539 120 F HA 0.423 5.016 4.527 0.110 0.000 0.328 120 F C 0.223 176.126 175.800 0.172 0.000 1.148 120 F CA -0.427 57.685 58.000 0.187 0.000 0.940 120 F CB 1.512 40.617 39.000 0.175 0.000 1.194 120 F HN 0.696 nan 8.300 nan 0.000 0.438 121 Q N 4.210 123.792 119.800 -0.363 0.000 2.475 121 Q HA -0.203 4.202 4.340 0.110 0.000 0.280 121 Q C 1.078 177.047 176.000 -0.051 0.000 1.234 121 Q CA 1.367 57.000 55.803 -0.283 0.000 0.873 121 Q CB -1.997 26.470 28.738 -0.452 0.000 1.256 121 Q HN 1.672 nan 8.270 nan 0.000 0.475 122 G N -0.951 107.873 108.800 0.041 0.000 2.159 122 G HA2 -0.313 3.713 3.960 0.110 0.000 0.256 122 G HA3 -0.313 3.713 3.960 0.110 0.000 0.256 122 G C 0.032 175.000 174.900 0.114 0.000 0.977 122 G CA 0.599 45.747 45.100 0.080 0.000 0.652 122 G HN 0.225 nan 8.290 nan 0.000 0.531 123 K N -0.291 120.199 120.400 0.150 0.000 2.292 123 K HA 0.389 4.775 4.320 0.110 0.000 0.257 123 K C -0.749 176.006 176.600 0.258 0.000 0.940 123 K CA -1.044 55.352 56.287 0.181 0.000 0.811 123 K CB 1.594 34.185 32.500 0.152 0.000 1.120 123 K HN 0.090 nan 8.250 nan 0.000 0.428 124 Y N 3.999 124.355 120.300 0.092 0.000 2.605 124 Y HA 0.008 4.624 4.550 0.110 0.000 0.336 124 Y C 0.636 176.566 175.900 0.051 0.000 1.111 124 Y CA 0.126 58.273 58.100 0.079 0.000 1.422 124 Y CB 0.100 38.583 38.460 0.037 0.000 1.193 124 Y HN 0.353 nan 8.280 nan 0.000 0.526 125 V N 3.809 123.716 119.914 -0.011 0.000 3.431 125 V HA 0.406 4.591 4.120 0.110 0.000 0.255 125 V C -0.242 175.723 176.094 -0.215 0.000 1.403 125 V CA 0.212 62.409 62.300 -0.171 0.000 1.101 125 V CB 0.218 32.005 31.823 -0.060 0.000 0.891 125 V HN 0.353 nan 8.190 nan 0.000 0.446 126 V N 2.395 122.293 119.914 -0.027 0.000 2.841 126 V HA 0.703 4.888 4.120 0.110 0.000 0.310 126 V C -0.563 175.725 176.094 0.324 0.000 1.090 126 V CA -0.554 61.812 62.300 0.109 0.000 0.930 126 V CB 2.234 34.168 31.823 0.184 0.000 1.014 126 V HN 0.847 nan 8.190 nan 0.000 0.425 127 R N 2.828 123.532 120.500 0.340 0.000 2.808 127 R HA 0.653 5.058 4.340 0.110 0.000 0.272 127 R C -1.755 174.849 176.300 0.507 0.000 0.995 127 R CA -0.684 55.714 56.100 0.497 0.000 0.917 127 R CB 1.933 32.452 30.300 0.365 0.000 1.217 127 R HN 0.466 nan 8.270 nan 0.000 0.471 128 F N 2.558 122.668 119.950 0.266 0.000 2.420 128 F HA 0.404 4.996 4.527 0.109 0.000 0.352 128 F C -0.909 175.019 175.800 0.213 0.000 1.108 128 F CA -0.117 57.828 58.000 -0.091 0.000 1.162 128 F CB 0.957 39.621 39.000 -0.560 0.000 1.118 128 F HN 0.511 nan 8.300 nan 0.000 0.510 129 W N 8.412 129.396 121.300 -0.528 0.000 2.802 129 W HA 0.419 5.145 4.660 0.110 0.000 0.331 129 W C 0.169 176.464 176.519 -0.373 0.000 1.021 129 W CA -0.125 57.065 57.345 -0.257 0.000 1.259 129 W CB 1.489 30.890 29.460 -0.099 0.000 1.323 129 W HN 0.922 nan 8.180 nan 0.000 0.432 130 G N 2.893 111.250 108.800 -0.738 0.000 4.026 130 G HA2 -0.410 3.615 3.960 0.110 0.000 0.309 130 G HA3 -0.410 3.615 3.960 0.110 0.000 0.309 130 G C 0.672 175.325 174.900 -0.412 0.000 1.411 130 G CA 1.753 46.475 45.100 -0.630 0.000 1.037 130 G HN 1.091 nan 8.290 nan 0.000 0.687 131 T N -1.879 112.409 114.554 -0.443 0.000 3.058 131 T HA 0.636 5.052 4.350 0.110 0.000 0.278 131 T C 0.496 174.946 174.700 -0.417 0.000 0.974 131 T CA 1.374 63.306 62.100 -0.281 0.000 0.893 131 T CB 0.123 68.921 68.868 -0.117 0.000 1.138 131 T HN 2.111 nan 8.240 nan 0.000 0.529 132 S N -0.662 114.535 115.700 -0.839 0.000 2.638 132 S HA 0.714 5.250 4.470 0.110 0.000 0.274 132 S C -1.511 172.609 174.600 -0.800 0.000 1.157 132 S CA -1.305 56.551 58.200 -0.574 0.000 0.826 132 S CB 0.426 63.544 63.200 -0.138 0.000 1.139 132 S HN 0.384 nan 8.310 nan 0.000 0.474 133 W N 1.757 123.013 121.300 -0.075 0.000 2.202 133 W HA 0.575 5.301 4.660 0.109 0.000 0.332 133 W C 0.586 177.113 176.519 0.013 0.000 1.263 133 W CA -0.020 57.375 57.345 0.084 0.000 1.223 133 W CB 0.493 30.083 29.460 0.215 0.000 1.128 133 W HN 0.911 nan 8.180 nan 0.000 0.573 134 Q N -0.199 119.754 119.800 0.255 0.000 2.462 134 Q HA 0.599 5.005 4.340 0.110 0.000 0.285 134 Q C -0.749 175.294 176.000 0.071 0.000 1.035 134 Q CA -1.182 54.693 55.803 0.120 0.000 0.799 134 Q CB 1.636 30.418 28.738 0.072 0.000 1.452 134 Q HN 0.407 nan 8.270 nan 0.000 0.404 135 T N -1.273 113.268 114.554 -0.021 0.000 2.909 135 T HA 0.547 4.963 4.350 0.110 0.000 0.289 135 T C 0.650 175.253 174.700 -0.161 0.000 1.005 135 T CA -0.400 61.635 62.100 -0.110 0.000 1.084 135 T CB 1.104 69.879 68.868 -0.155 0.000 0.975 135 T HN 0.800 nan 8.240 nan 0.000 0.509 136 V N -0.670 119.080 119.914 -0.273 0.000 3.036 136 V HA 0.598 4.784 4.120 0.110 0.000 0.308 136 V C -2.631 173.315 176.094 -0.246 0.000 1.070 136 V CA -2.572 59.529 62.300 -0.331 0.000 1.056 136 V CB -0.231 31.202 31.823 -0.650 0.000 1.084 136 V HN 0.738 nan 8.190 nan 0.000 0.471 137 P HA 0.313 nan 4.420 nan 0.000 0.264 137 P C 0.925 178.145 177.300 -0.133 0.000 1.183 137 P CA 1.755 64.775 63.100 -0.134 0.000 0.763 137 P CB 0.598 32.236 31.700 -0.102 0.000 0.807 138 G N 1.355 110.094 108.800 -0.102 0.000 2.217 138 G HA2 -0.174 3.852 3.960 0.110 0.000 0.246 138 G HA3 -0.174 3.852 3.960 0.110 0.000 0.246 138 G C 0.458 175.301 174.900 -0.095 0.000 0.990 138 G CA -0.017 45.035 45.100 -0.080 0.000 0.627 138 G HN 0.861 nan 8.290 nan 0.000 0.522 139 A N 1.607 124.339 122.820 -0.146 0.000 2.445 139 A HA 0.609 4.995 4.320 0.110 0.000 0.242 139 A C -1.033 176.431 177.584 -0.200 0.000 1.075 139 A CA -0.129 51.794 52.037 -0.190 0.000 0.777 139 A CB 0.061 18.913 19.000 -0.247 0.000 1.013 139 A HN 0.364 nan 8.150 nan 0.000 0.493 140 P HA 0.213 nan 4.420 nan 0.000 0.280 140 P C 0.429 177.469 177.300 -0.434 0.000 1.244 140 P CA -0.254 62.681 63.100 -0.274 0.000 0.784 140 P CB 1.286 32.847 31.700 -0.231 0.000 0.913 141 S N 1.909 117.492 115.700 -0.196 0.000 2.442 141 S HA -0.098 4.438 4.470 0.110 0.000 0.236 141 S C 1.541 176.069 174.600 -0.121 0.000 1.007 141 S CA 0.730 58.846 58.200 -0.139 0.000 0.965 141 S CB -0.567 62.615 63.200 -0.030 0.000 0.773 141 S HN 0.727 nan 8.310 nan 0.000 0.504 142 W N 1.307 122.577 121.300 -0.051 0.000 2.421 142 W HA 0.042 4.768 4.660 0.109 0.000 0.270 142 W C 0.982 177.446 176.519 -0.093 0.000 1.233 142 W CA 0.188 57.493 57.345 -0.066 0.000 1.226 142 W CB -0.969 28.451 29.460 -0.068 0.000 1.121 142 W HN 0.228 nan 8.180 nan 0.000 0.579 143 L N 1.386 122.200 121.223 -0.682 0.000 2.450 143 L HA -0.182 4.224 4.340 0.110 0.000 0.224 143 L C 2.085 178.812 176.870 -0.239 0.000 1.149 143 L CA 1.138 55.601 54.840 -0.628 0.000 0.816 143 L CB -0.687 40.858 42.059 -0.858 0.000 0.932 143 L HN -0.162 nan 8.230 nan 0.000 0.449 144 D N -0.272 120.040 120.400 -0.147 0.000 2.178 144 D HA -0.179 4.527 4.640 0.110 0.000 0.201 144 D C 2.004 178.291 176.300 -0.023 0.000 0.980 144 D CA 0.955 54.914 54.000 -0.069 0.000 0.842 144 D CB 0.090 40.863 40.800 -0.044 0.000 0.948 144 D HN 0.165 nan 8.370 nan 0.000 0.472 145 L N 0.899 122.127 121.223 0.009 0.000 2.023 145 L HA -0.000 4.405 4.340 0.110 0.000 0.205 145 L C -0.962 175.909 176.870 0.001 0.000 1.073 145 L CA 1.777 56.629 54.840 0.020 0.000 0.745 145 L CB -1.517 40.567 42.059 0.042 0.000 0.900 145 L HN -0.083 nan 8.230 nan 0.000 0.435 146 P HA -0.201 nan 4.420 nan 0.000 0.216 146 P C 1.946 179.207 177.300 -0.064 0.000 1.157 146 P CA 1.504 64.576 63.100 -0.046 0.000 0.880 146 P CB -0.082 31.579 31.700 -0.065 0.000 0.791 147 I N -0.374 120.163 120.570 -0.056 0.000 2.226 147 I HA -0.209 4.027 4.170 0.110 0.000 0.245 147 I C 2.245 178.388 176.117 0.043 0.000 1.100 147 I CA 1.454 62.751 61.300 -0.005 0.000 1.374 147 I CB -1.452 36.557 38.000 0.015 0.000 1.057 147 I HN 0.017 nan 8.210 nan 0.000 0.413 148 K N 0.492 120.908 120.400 0.026 0.000 2.057 148 K HA -0.144 4.242 4.320 0.110 0.000 0.207 148 K C 2.155 178.783 176.600 0.047 0.000 1.049 148 K CA 1.320 57.630 56.287 0.040 0.000 0.931 148 K CB 0.070 32.584 32.500 0.024 0.000 0.714 148 K HN 0.108 nan 8.250 nan 0.000 0.440 149 V N 1.722 121.651 119.914 0.025 0.000 2.223 149 V HA -0.278 3.907 4.120 0.110 0.000 0.244 149 V C 2.301 178.420 176.094 0.041 0.000 1.045 149 V CA 1.797 64.109 62.300 0.021 0.000 1.000 149 V CB -0.456 31.363 31.823 -0.006 0.000 0.635 149 V HN 0.327 nan 8.190 nan 0.000 0.445 150 L N 0.418 121.650 121.223 0.014 0.000 2.081 150 L HA -0.221 4.184 4.340 0.110 0.000 0.212 150 L C 2.264 179.265 176.870 0.218 0.000 1.080 150 L CA 1.554 56.417 54.840 0.039 0.000 0.754 150 L CB -0.784 41.155 42.059 -0.200 0.000 0.893 150 L HN 0.393 nan 8.230 nan 0.000 0.433 151 N N -0.070 118.766 118.700 0.227 0.000 2.457 151 N HA -0.035 4.770 4.740 0.110 0.000 0.180 151 N C 1.758 177.374 175.510 0.177 0.000 1.050 151 N CA 1.044 54.255 53.050 0.269 0.000 0.906 151 N CB -0.012 38.609 38.487 0.223 0.000 0.968 151 N HN 0.291 nan 8.380 nan 0.000 0.445 152 A N -0.066 122.831 122.820 0.129 0.000 2.066 152 A HA -0.081 4.305 4.320 0.110 0.000 0.218 152 A C 0.954 178.599 177.584 0.101 0.000 1.157 152 A CA 0.570 52.664 52.037 0.094 0.000 0.670 152 A CB -0.118 18.922 19.000 0.067 0.000 0.804 152 A HN 0.078 nan 8.150 nan 0.000 0.453 153 D N 0.071 120.549 120.400 0.131 0.000 2.470 153 D HA 0.225 4.931 4.640 0.110 0.000 0.226 153 D C 0.958 177.346 176.300 0.147 0.000 1.196 153 D CA 0.023 54.102 54.000 0.131 0.000 0.979 153 D CB 0.433 41.320 40.800 0.144 0.000 1.059 153 D HN 0.413 nan 8.370 nan 0.000 0.515 154 Q N 1.547 121.413 119.800 0.110 0.000 2.084 154 Q HA -0.085 4.321 4.340 0.110 0.000 0.202 154 Q C 2.102 178.156 176.000 0.091 0.000 0.978 154 Q CA 1.579 57.442 55.803 0.099 0.000 0.844 154 Q CB 0.014 28.794 28.738 0.070 0.000 0.898 154 Q HN 0.601 nan 8.270 nan 0.000 0.426 155 G N -0.378 108.468 108.800 0.077 0.000 2.442 155 G HA2 -0.279 3.747 3.960 0.110 0.000 0.219 155 G HA3 -0.279 3.747 3.960 0.110 0.000 0.219 155 G C 1.365 176.306 174.900 0.069 0.000 1.141 155 G CA 1.415 46.551 45.100 0.061 0.000 0.763 155 G HN 0.287 nan 8.290 nan 0.000 0.554 156 T N 0.449 115.069 114.554 0.111 0.000 2.777 156 T HA -0.115 4.301 4.350 0.110 0.000 0.266 156 T C 2.709 177.465 174.700 0.093 0.000 1.040 156 T CA 1.638 63.817 62.100 0.132 0.000 1.141 156 T CB -0.290 68.715 68.868 0.229 0.000 0.868 156 T HN 0.391 nan 8.240 nan 0.000 0.444 157 S N 1.352 117.143 115.700 0.152 0.000 2.356 157 S HA -0.100 4.436 4.470 0.110 0.000 0.223 157 S C 2.453 177.083 174.600 0.049 0.000 1.032 157 S CA 1.489 59.779 58.200 0.150 0.000 1.005 157 S CB -0.658 62.708 63.200 0.277 0.000 0.867 157 S HN 0.480 nan 8.310 nan 0.000 0.449 158 A N 0.784 123.634 122.820 0.051 0.000 1.903 158 A HA -0.143 4.243 4.320 0.110 0.000 0.219 158 A C 2.446 180.005 177.584 -0.040 0.000 1.191 158 A CA 2.646 54.690 52.037 0.012 0.000 0.638 158 A CB -1.842 17.168 19.000 0.016 0.000 0.823 158 A HN 0.643 nan 8.150 nan 0.000 0.451 159 T N -0.482 114.039 114.554 -0.054 0.000 2.708 159 T HA -0.110 4.306 4.350 0.110 0.000 0.266 159 T C 1.866 176.465 174.700 -0.168 0.000 1.037 159 T CA 1.609 63.650 62.100 -0.098 0.000 1.146 159 T CB -0.475 68.343 68.868 -0.082 0.000 0.865 159 T HN 0.179 nan 8.240 nan 0.000 0.435 160 V N 1.566 121.328 119.914 -0.253 0.000 2.427 160 V HA -0.196 3.989 4.120 0.110 0.000 0.248 160 V C 2.587 178.446 176.094 -0.392 0.000 1.051 160 V CA 1.541 63.567 62.300 -0.456 0.000 1.048 160 V CB -0.733 30.533 31.823 -0.927 0.000 0.666 160 V HN 0.508 nan 8.190 nan 0.000 0.456 161 Q N -0.721 118.942 119.800 -0.229 0.000 2.050 161 Q HA -0.252 4.154 4.340 0.110 0.000 0.202 161 Q C 2.284 178.245 176.000 -0.065 0.000 0.980 161 Q CA 2.206 57.977 55.803 -0.053 0.000 0.840 161 Q CB -0.295 28.464 28.738 0.035 0.000 0.898 161 Q HN 0.642 nan 8.270 nan 0.000 0.424 162 M N 0.649 120.203 119.600 -0.076 0.000 2.073 162 M HA -0.232 4.314 4.480 0.110 0.000 0.258 162 M C 1.934 178.190 176.300 -0.074 0.000 1.070 162 M CA 1.571 56.831 55.300 -0.067 0.000 1.103 162 M CB -0.100 32.457 32.600 -0.072 0.000 1.321 162 M HN 0.209 nan 8.290 nan 0.000 0.405 163 L N -0.020 121.138 121.223 -0.109 0.000 2.013 163 L HA -0.273 4.133 4.340 0.110 0.000 0.212 163 L C 2.382 179.222 176.870 -0.051 0.000 1.073 163 L CA 1.567 56.351 54.840 -0.094 0.000 0.753 163 L CB -0.738 41.244 42.059 -0.128 0.000 0.890 163 L HN 0.478 nan 8.230 nan 0.000 0.432 164 L N -1.002 120.183 121.223 -0.065 0.000 2.095 164 L HA -0.118 4.288 4.340 0.110 0.000 0.204 164 L C 2.206 179.074 176.870 -0.003 0.000 1.080 164 L CA 0.836 55.659 54.840 -0.029 0.000 0.759 164 L CB -0.499 41.551 42.059 -0.015 0.000 0.914 164 L HN 0.284 nan 8.230 nan 0.000 0.439 165 N N -0.372 118.323 118.700 -0.008 0.000 2.250 165 N HA -0.108 4.697 4.740 0.110 0.000 0.181 165 N C 1.193 176.704 175.510 0.003 0.000 1.017 165 N CA 1.102 54.152 53.050 0.000 0.000 0.866 165 N CB -0.029 38.452 38.487 -0.009 0.000 0.985 165 N HN 0.288 nan 8.380 nan 0.000 0.429 166 D N -1.011 119.385 120.400 -0.006 0.000 3.012 166 D HA 0.105 4.811 4.640 0.110 0.000 0.284 166 D C 1.752 178.057 176.300 0.008 0.000 1.259 166 D CA 0.948 54.947 54.000 -0.001 0.000 1.036 166 D CB -0.731 40.062 40.800 -0.012 0.000 1.167 166 D HN -0.002 nan 8.370 nan 0.000 0.429 167 T N 0.984 115.537 114.554 -0.002 0.000 2.622 167 T HA -0.186 4.230 4.350 0.110 0.000 0.266 167 T C 2.148 176.883 174.700 0.059 0.000 1.047 167 T CA 1.341 63.446 62.100 0.009 0.000 1.159 167 T CB -0.783 68.062 68.868 -0.038 0.000 0.863 167 T HN 0.192 nan 8.240 nan 0.000 0.422 168 C N 2.666 121.999 119.300 0.055 0.000 2.413 168 C HA -0.051 4.475 4.460 0.110 0.000 0.278 168 C C -0.089 174.921 174.990 0.034 0.000 1.224 168 C CA 1.163 60.232 59.018 0.084 0.000 1.732 168 C CB -1.302 26.489 27.740 0.084 0.000 2.050 168 C HN 0.433 nan 8.230 nan 0.000 0.463 169 P HA -0.145 nan 4.420 nan 0.000 0.213 169 P C 1.867 179.161 177.300 -0.010 0.000 1.170 169 P CA 1.546 64.644 63.100 -0.004 0.000 0.902 169 P CB -0.437 31.274 31.700 0.018 0.000 0.789 170 L N -1.927 119.310 121.223 0.023 0.000 2.051 170 L HA -0.222 4.184 4.340 0.110 0.000 0.214 170 L C 2.595 179.502 176.870 0.061 0.000 1.076 170 L CA 1.733 56.593 54.840 0.034 0.000 0.758 170 L CB -0.825 41.262 42.059 0.046 0.000 0.890 170 L HN -0.159 nan 8.230 nan 0.000 0.433 171 F N -0.692 119.203 119.950 -0.091 0.000 2.060 171 F HA -0.179 4.414 4.527 0.110 0.000 0.295 171 F C 2.194 177.887 175.800 -0.179 0.000 1.120 171 F CA 1.952 59.883 58.000 -0.115 0.000 1.205 171 F CB -0.786 38.136 39.000 -0.131 0.000 0.986 171 F HN -0.168 nan 8.300 nan 0.000 0.470 172 V N 0.981 120.631 119.914 -0.440 0.000 2.332 172 V HA -0.306 3.879 4.120 0.110 0.000 0.248 172 V C 2.620 178.501 176.094 -0.355 0.000 1.055 172 V CA 2.271 64.225 62.300 -0.576 0.000 1.038 172 V CB -0.859 30.710 31.823 -0.423 0.000 0.651 172 V HN 0.298 nan 8.190 nan 0.000 0.450 173 R N 0.062 120.435 120.500 -0.213 0.000 2.120 173 R HA -0.128 4.278 4.340 0.110 0.000 0.234 173 R C 2.378 178.572 176.300 -0.176 0.000 1.123 173 R CA 1.455 57.464 56.100 -0.152 0.000 0.975 173 R CB -0.670 29.581 30.300 -0.083 0.000 0.866 173 R HN 0.590 nan 8.270 nan 0.000 0.446 174 G N 0.733 109.417 108.800 -0.194 0.000 2.421 174 G HA2 -0.250 3.776 3.960 0.110 0.000 0.216 174 G HA3 -0.250 3.776 3.960 0.110 0.000 0.216 174 G C 1.390 176.141 174.900 -0.249 0.000 1.171 174 G CA 0.525 45.516 45.100 -0.182 0.000 0.775 174 G HN 0.201 nan 8.290 nan 0.000 0.543 175 L N -0.005 120.988 121.223 -0.382 0.000 2.012 175 L HA -0.065 4.340 4.340 0.110 0.000 0.210 175 L C 2.952 179.621 176.870 -0.335 0.000 1.073 175 L CA 0.824 55.474 54.840 -0.318 0.000 0.748 175 L CB -0.433 41.391 42.059 -0.391 0.000 0.891 175 L HN 0.213 nan 8.230 nan 0.000 0.431 176 L N -0.622 120.405 121.223 -0.327 0.000 2.187 176 L HA -0.218 4.188 4.340 0.110 0.000 0.213 176 L C 2.362 179.030 176.870 -0.336 0.000 1.100 176 L CA 1.239 55.866 54.840 -0.355 0.000 0.765 176 L CB -0.410 41.490 42.059 -0.266 0.000 0.904 176 L HN 0.356 nan 8.230 nan 0.000 0.437 177 E N -0.068 119.972 120.200 -0.268 0.000 2.140 177 E HA -0.039 4.377 4.350 0.110 0.000 0.191 177 E C 2.284 178.724 176.600 -0.266 0.000 0.973 177 E CA 0.801 57.067 56.400 -0.224 0.000 0.829 177 E CB -0.079 29.529 29.700 -0.152 0.000 0.781 177 E HN 0.430 nan 8.360 nan 0.000 0.466 178 A N 0.971 123.623 122.820 -0.281 0.000 2.066 178 A HA 0.009 4.395 4.320 0.110 0.000 0.218 178 A C 2.084 179.333 177.584 -0.558 0.000 1.157 178 A CA 1.398 53.276 52.037 -0.266 0.000 0.670 178 A CB -0.255 18.677 19.000 -0.114 0.000 0.804 178 A HN 0.307 nan 8.150 nan 0.000 0.453 179 G N -0.277 107.989 108.800 -0.891 0.000 3.228 179 G HA2 0.201 4.227 3.960 0.110 0.000 0.245 179 G HA3 0.201 4.227 3.960 0.110 0.000 0.245 179 G C 0.524 174.802 174.900 -1.037 0.000 1.051 179 G CA 0.168 44.213 45.100 -1.758 0.000 0.809 179 G HN 0.645 nan 8.290 nan 0.000 0.531 180 K N 0.618 120.654 120.400 -0.606 0.000 2.494 180 K HA 0.195 4.581 4.320 0.110 0.000 0.273 180 K C 1.005 177.420 176.600 -0.308 0.000 0.970 180 K CA 0.953 57.014 56.287 -0.377 0.000 0.963 180 K CB 0.568 32.920 32.500 -0.246 0.000 0.913 180 K HN 0.681 nan 8.250 nan 0.000 0.502 181 S N -0.169 115.422 115.700 -0.181 0.000 2.319 181 S HA -0.204 4.332 4.470 0.110 0.000 0.253 181 S C 0.334 174.882 174.600 -0.087 0.000 1.235 181 S CA 1.210 59.347 58.200 -0.104 0.000 1.388 181 S CB -1.724 61.418 63.200 -0.097 0.000 1.723 181 S HN 0.872 nan 8.310 nan 0.000 0.611 182 D N 1.246 121.560 120.400 -0.144 0.000 2.369 182 D HA 0.402 5.108 4.640 0.110 0.000 0.231 182 D C 1.994 178.277 176.300 -0.029 0.000 0.967 182 D CA 1.124 55.098 54.000 -0.044 0.000 0.905 182 D CB -0.293 40.579 40.800 0.120 0.000 1.044 182 D HN 0.495 nan 8.370 nan 0.000 0.487 183 L N 0.669 121.837 121.223 -0.092 0.000 2.012 183 L HA -0.115 4.290 4.340 0.110 0.000 0.210 183 L C 1.540 178.512 176.870 0.170 0.000 1.073 183 L CA 1.302 56.156 54.840 0.023 0.000 0.748 183 L CB -0.228 41.692 42.059 -0.231 0.000 0.891 183 L HN 0.027 nan 8.230 nan 0.000 0.431 184 E N 0.123 120.365 120.200 0.070 0.000 2.437 184 E HA -0.019 4.397 4.350 0.110 0.000 0.189 184 E C 0.282 176.969 176.600 0.145 0.000 1.054 184 E CA -0.238 56.234 56.400 0.120 0.000 0.874 184 E CB 0.216 29.944 29.700 0.046 0.000 1.011 184 E HN 0.354 nan 8.360 nan 0.000 0.474 185 K N 1.140 121.632 120.400 0.154 0.000 2.355 185 K HA 0.059 4.445 4.320 0.110 0.000 0.270 185 K C -0.126 176.634 176.600 0.267 0.000 1.003 185 K CA 0.058 56.429 56.287 0.139 0.000 0.957 185 K CB 0.732 33.255 32.500 0.039 0.000 0.939 185 K HN -0.209 nan 8.250 nan 0.000 0.482 186 Q N 2.279 122.208 119.800 0.215 0.000 2.331 186 Q HA 0.250 4.656 4.340 0.110 0.000 0.267 186 Q C -0.964 175.192 176.000 0.261 0.000 1.006 186 Q CA -0.561 55.409 55.803 0.278 0.000 0.818 186 Q CB 2.141 31.002 28.738 0.205 0.000 1.276 186 Q HN 0.626 nan 8.270 nan 0.000 0.450 187 E N 2.058 122.466 120.200 0.346 0.000 2.199 187 E HA 0.311 4.727 4.350 0.110 0.000 0.265 187 E C -0.682 176.076 176.600 0.263 0.000 0.882 187 E CA -0.649 55.907 56.400 0.259 0.000 0.759 187 E CB 2.108 31.944 29.700 0.226 0.000 1.148 187 E HN 0.285 nan 8.360 nan 0.000 0.412 188 K N 3.479 123.998 120.400 0.200 0.000 2.350 188 K HA 0.209 4.595 4.320 0.110 0.000 0.279 188 K C -2.099 174.594 176.600 0.155 0.000 1.027 188 K CA -1.378 55.011 56.287 0.171 0.000 0.969 188 K CB 0.190 32.773 32.500 0.139 0.000 0.954 188 K HN 0.225 nan 8.250 nan 0.000 0.474 189 P HA 0.095 nan 4.420 nan 0.000 0.274 189 P C -0.655 176.730 177.300 0.143 0.000 1.231 189 P CA -0.375 62.818 63.100 0.155 0.000 0.790 189 P CB 0.858 32.563 31.700 0.008 0.000 0.951 190 V N 1.684 121.718 119.914 0.200 0.000 2.540 190 V HA 0.638 4.824 4.120 0.110 0.000 0.302 190 V C 0.204 176.474 176.094 0.293 0.000 1.035 190 V CA -0.653 61.776 62.300 0.215 0.000 0.873 190 V CB 1.462 33.413 31.823 0.214 0.000 0.992 190 V HN 0.795 nan 8.190 nan 0.000 0.428 191 A N 4.825 127.786 122.820 0.235 0.000 2.355 191 A HA 1.021 5.406 4.320 0.110 0.000 0.324 191 A C -1.215 176.586 177.584 0.363 0.000 1.117 191 A CA -0.600 51.548 52.037 0.184 0.000 0.785 191 A CB 1.368 20.359 19.000 -0.015 0.000 1.254 191 A HN 1.257 nan 8.150 nan 0.000 0.453 192 W N 0.725 122.057 121.300 0.054 0.000 3.075 192 W HA 0.717 5.445 4.660 0.114 0.000 0.334 192 W C -2.294 174.326 176.519 0.168 0.000 1.243 192 W CA -0.980 56.409 57.345 0.073 0.000 1.170 192 W CB 0.878 30.358 29.460 0.034 0.000 1.452 192 W HN 0.545 nan 8.180 nan 0.000 0.572 193 L N 3.502 124.935 121.223 0.350 0.000 2.334 193 L HA 0.815 5.221 4.340 0.110 0.000 0.273 193 L C 0.241 177.406 176.870 0.492 0.000 1.013 193 L CA -0.882 54.198 54.840 0.400 0.000 0.816 193 L CB 1.839 44.209 42.059 0.518 0.000 1.278 193 L HN 0.776 nan 8.230 nan 0.000 0.431 194 S N 0.517 116.542 115.700 0.541 0.000 2.688 194 S HA 0.747 5.283 4.470 0.110 0.000 0.275 194 S C -0.985 173.865 174.600 0.417 0.000 1.175 194 S CA -0.761 57.735 58.200 0.494 0.000 0.818 194 S CB 2.094 65.558 63.200 0.440 0.000 1.157 194 S HN 0.557 nan 8.310 nan 0.000 0.482 195 S N -0.191 115.702 115.700 0.321 0.000 2.543 195 S HA 0.696 5.232 4.470 0.110 0.000 0.271 195 S C -1.688 172.988 174.600 0.126 0.000 1.148 195 S CA -0.495 57.806 58.200 0.168 0.000 0.914 195 S CB 1.069 64.385 63.200 0.193 0.000 1.096 195 S HN 1.334 nan 8.310 nan 0.000 0.471 196 V N 3.971 123.917 119.914 0.054 0.000 2.925 196 V HA 0.696 4.882 4.120 0.110 0.000 0.311 196 V C -2.472 173.631 176.094 0.015 0.000 1.104 196 V CA -2.156 60.173 62.300 0.047 0.000 0.954 196 V CB 1.951 33.802 31.823 0.046 0.000 1.022 196 V HN 0.791 nan 8.190 nan 0.000 0.427 197 P HA 0.221 nan 4.420 nan 0.000 0.271 197 P C -0.365 176.939 177.300 0.006 0.000 1.216 197 P CA 0.153 63.262 63.100 0.016 0.000 0.776 197 P CB 0.767 32.480 31.700 0.022 0.000 0.881 198 S N 1.173 116.878 115.700 0.009 0.000 2.652 198 S HA 0.168 4.704 4.470 0.110 0.000 0.270 198 S C 1.504 176.103 174.600 -0.001 0.000 1.243 198 S CA -0.492 57.703 58.200 -0.008 0.000 0.999 198 S CB 0.492 63.682 63.200 -0.016 0.000 0.973 198 S HN 0.537 nan 8.310 nan 0.000 0.544 199 S N 0.213 115.901 115.700 -0.020 0.000 2.507 199 S HA 0.105 4.641 4.470 0.110 0.000 0.235 199 S C 0.830 175.425 174.600 -0.008 0.000 0.988 199 S CA 0.173 58.364 58.200 -0.014 0.000 0.944 199 S CB -0.485 62.701 63.200 -0.023 0.000 0.762 199 S HN 0.883 nan 8.310 nan 0.000 0.526 200 A N 1.436 124.249 122.820 -0.012 0.000 2.401 200 A HA 0.508 4.894 4.320 0.110 0.000 0.259 200 A C 0.667 178.307 177.584 0.093 0.000 1.103 200 A CA 0.149 52.200 52.037 0.024 0.000 0.789 200 A CB -0.457 18.513 19.000 -0.050 0.000 1.035 200 A HN 0.793 nan 8.150 nan 0.000 0.491 201 H N 0.904 120.022 119.070 0.080 0.000 3.319 201 H HA 0.463 5.085 4.556 0.110 0.000 0.213 201 H C 1.084 176.442 175.328 0.051 0.000 1.782 201 H CA 0.286 56.366 56.048 0.054 0.000 1.339 201 H CB -0.403 29.378 29.762 0.030 0.000 1.651 201 H HN 1.807 nan 8.280 nan 0.000 0.622 202 G N 0.092 108.931 108.800 0.064 0.000 4.553 202 G HA2 0.104 4.130 3.960 0.110 0.000 0.222 202 G HA3 0.104 4.130 3.960 0.110 0.000 0.222 202 G C -0.694 174.081 174.900 -0.209 0.000 0.795 202 G CA -0.266 44.799 45.100 -0.059 0.000 1.181 202 G HN 0.735 nan 8.290 nan 0.000 0.766 203 H N -0.825 118.220 119.070 -0.042 0.000 2.855 203 H HA 0.882 5.396 4.556 -0.070 0.000 0.363 203 H C -0.320 174.966 175.328 -0.069 0.000 1.185 203 H CA -0.763 55.248 56.048 -0.062 0.000 1.174 203 H CB 1.961 31.683 29.762 -0.068 0.000 1.857 203 H HN 0.151 nan 8.280 nan 0.000 0.565 204 R N 0.903 121.430 120.500 0.044 0.000 2.538 204 R HA 0.234 4.640 4.340 0.110 0.000 0.292 204 R C -1.630 174.604 176.300 -0.109 0.000 1.008 204 R CA -0.649 55.423 56.100 -0.047 0.000 0.896 204 R CB 1.448 31.691 30.300 -0.095 0.000 1.187 204 R HN 0.643 nan 8.270 nan 0.000 0.440 205 Q N 4.558 124.293 119.800 -0.108 0.000 2.368 205 Q HA 0.323 4.729 4.340 0.110 0.000 0.256 205 Q C -1.119 174.762 176.000 -0.199 0.000 0.980 205 Q CA -0.778 54.930 55.803 -0.159 0.000 0.887 205 Q CB 0.824 29.497 28.738 -0.108 0.000 1.221 205 Q HN 0.417 nan 8.270 nan 0.000 0.458 206 L N 4.426 125.432 121.223 -0.363 0.000 2.305 206 L HA 0.380 4.786 4.340 0.110 0.000 0.281 206 L C -0.710 176.052 176.870 -0.179 0.000 1.085 206 L CA -0.192 54.394 54.840 -0.423 0.000 0.813 206 L CB 1.640 43.120 42.059 -0.965 0.000 1.157 206 L HN 0.414 nan 8.230 nan 0.000 0.436 207 V N 1.885 121.871 119.914 0.120 0.000 2.444 207 V HA 0.324 4.509 4.120 0.110 0.000 0.294 207 V C -0.382 175.848 176.094 0.227 0.000 1.022 207 V CA -0.710 61.663 62.300 0.122 0.000 0.850 207 V CB 1.740 33.529 31.823 -0.057 0.000 0.992 207 V HN 0.866 nan 8.190 nan 0.000 0.426 208 c N 6.613 125.267 118.600 0.090 0.000 2.206 208 c HA 0.462 5.097 4.570 0.110 0.000 0.324 208 c C 0.480 174.296 174.090 -0.456 0.000 1.120 208 c CA -0.468 55.733 56.329 -0.212 0.000 1.546 208 c CB -1.335 40.842 42.510 -0.555 0.000 2.023 208 c HN 0.924 nan 8.230 nan 0.000 0.448 209 H N 3.700 122.375 119.070 -0.658 0.000 2.683 209 H HA 0.404 5.026 4.556 0.111 0.000 0.339 209 H C -0.360 174.446 175.328 -0.869 0.000 1.081 209 H CA 0.004 55.446 56.048 -1.008 0.000 1.432 209 H CB 1.116 29.754 29.762 -1.874 0.000 1.462 209 H HN 0.459 nan 8.280 nan 0.000 0.557 210 V N 2.701 122.229 119.914 -0.643 0.000 2.524 210 V HA 0.235 4.421 4.120 0.110 0.000 0.297 210 V C -0.178 175.862 176.094 -0.091 0.000 1.035 210 V CA -0.575 61.547 62.300 -0.296 0.000 0.867 210 V CB 1.738 33.377 31.823 -0.308 0.000 1.004 210 V HN 0.782 nan 8.190 nan 0.000 0.426 211 S N 2.698 118.540 115.700 0.238 0.000 2.546 211 S HA 0.763 5.298 4.470 0.110 0.000 0.274 211 S C 0.542 175.386 174.600 0.407 0.000 1.121 211 S CA 0.685 59.140 58.200 0.425 0.000 0.887 211 S CB 1.820 65.418 63.200 0.664 0.000 1.094 211 S HN 2.126 nan 8.310 nan 0.000 0.474 212 G N 2.025 111.009 108.800 0.305 0.000 2.179 212 G HA2 -0.167 3.859 3.960 0.110 0.000 0.220 212 G HA3 -0.167 3.859 3.960 0.110 0.000 0.220 212 G C -0.103 174.915 174.900 0.196 0.000 0.990 212 G CA 0.201 45.428 45.100 0.210 0.000 0.646 212 G HN 1.408 nan 8.290 nan 0.000 0.517 213 F N -0.107 119.919 119.950 0.126 0.000 2.371 213 F HA 0.850 5.443 4.527 0.110 0.000 0.329 213 F C -0.243 175.725 175.800 0.280 0.000 1.107 213 F CA -2.334 55.672 58.000 0.009 0.000 1.137 213 F CB 0.802 39.557 39.000 -0.409 0.000 1.214 213 F HN 0.162 nan 8.300 nan 0.000 0.536 214 Y N 3.420 123.908 120.300 0.312 0.000 2.521 214 Y HA 0.446 5.062 4.550 0.110 0.000 0.332 214 Y C -2.761 173.472 175.900 0.554 0.000 1.121 214 Y CA -2.359 55.980 58.100 0.398 0.000 1.037 214 Y CB 2.293 40.884 38.460 0.219 0.000 1.330 214 Y HN 0.524 nan 8.280 nan 0.000 0.452 215 P HA 0.130 nan 4.420 nan 0.000 0.293 215 P C 0.075 177.299 177.300 -0.126 0.000 1.298 215 P CA -0.025 62.661 63.100 -0.691 0.000 0.757 215 P CB 1.238 32.738 31.700 -0.333 0.000 1.262 216 K N -0.593 119.620 120.400 -0.311 0.000 2.026 216 K HA -0.027 4.359 4.320 0.110 0.000 0.208 216 K C -1.195 175.371 176.600 -0.056 0.000 1.048 216 K CA 1.022 57.070 56.287 -0.398 0.000 0.929 216 K CB -1.739 30.191 32.500 -0.950 0.000 0.713 216 K HN 0.454 nan 8.250 nan 0.000 0.439 217 P HA -0.084 nan 4.420 nan 0.000 0.258 217 P C -1.079 176.342 177.300 0.202 0.000 1.172 217 P CA 0.515 63.626 63.100 0.018 0.000 0.762 217 P CB 0.860 32.529 31.700 -0.051 0.000 0.764 218 V N 5.155 125.217 119.914 0.247 0.000 3.120 218 V HA 0.655 4.841 4.120 0.110 0.000 0.303 218 V C -2.056 174.139 176.094 0.169 0.000 1.238 218 V CA -0.710 61.691 62.300 0.169 0.000 1.008 218 V CB 2.237 33.962 31.823 -0.162 0.000 1.064 218 V HN 0.549 nan 8.190 nan 0.000 0.434 219 W N 5.275 126.519 121.300 -0.093 0.000 2.619 219 W HA 0.799 5.528 4.660 0.115 0.000 0.327 219 W C -1.658 174.763 176.519 -0.163 0.000 1.027 219 W CA -0.379 56.904 57.345 -0.103 0.000 1.233 219 W CB 1.915 31.332 29.460 -0.073 0.000 1.370 219 W HN 0.481 nan 8.180 nan 0.000 0.453 220 V N 7.654 127.202 119.914 -0.610 0.000 2.623 220 V HA 0.599 4.785 4.120 0.110 0.000 0.304 220 V C -0.778 174.769 176.094 -0.911 0.000 1.054 220 V CA -0.775 61.159 62.300 -0.610 0.000 0.882 220 V CB 1.535 33.073 31.823 -0.475 0.000 1.002 220 V HN 0.572 nan 8.190 nan 0.000 0.424 221 M N 4.400 123.477 119.600 -0.873 0.000 2.371 221 M HA 0.572 5.118 4.480 0.110 0.000 0.287 221 M C -2.072 173.989 176.300 -0.398 0.000 1.149 221 M CA -0.288 54.599 55.300 -0.689 0.000 0.929 221 M CB 2.299 34.323 32.600 -0.960 0.000 1.683 221 M HN 0.578 nan 8.290 nan 0.000 0.470 222 W N 5.727 126.885 121.300 -0.237 0.000 2.287 222 W HA 0.558 5.306 4.660 0.147 0.000 0.313 222 W C -0.507 175.956 176.519 -0.093 0.000 1.267 222 W CA -0.253 57.003 57.345 -0.149 0.000 1.201 222 W CB 0.706 30.081 29.460 -0.141 0.000 1.196 222 W HN 0.317 nan 8.180 nan 0.000 0.536 223 M N 3.478 123.166 119.600 0.146 0.000 2.535 223 M HA 0.395 4.941 4.480 0.110 0.000 0.314 223 M C -0.454 175.923 176.300 0.130 0.000 1.153 223 M CA -1.106 54.260 55.300 0.109 0.000 0.924 223 M CB 2.322 34.960 32.600 0.064 0.000 1.710 223 M HN 0.424 nan 8.290 nan 0.000 0.451 224 R N 0.911 121.478 120.500 0.112 0.000 2.402 224 R HA 0.504 4.910 4.340 0.110 0.000 0.290 224 R C 0.473 176.837 176.300 0.106 0.000 1.321 224 R CA 0.616 56.784 56.100 0.114 0.000 1.283 224 R CB 0.307 30.659 30.300 0.087 0.000 1.111 224 R HN 1.030 nan 8.270 nan 0.000 0.578 225 G N 3.391 112.268 108.800 0.129 0.000 2.536 225 G HA2 -0.453 3.573 3.960 0.110 0.000 0.280 225 G HA3 -0.453 3.573 3.960 0.110 0.000 0.280 225 G C 0.358 175.314 174.900 0.093 0.000 1.152 225 G CA 0.583 45.753 45.100 0.117 0.000 0.970 225 G HN 0.732 nan 8.290 nan 0.000 0.549 226 D N 1.091 121.536 120.400 0.075 0.000 2.363 226 D HA 0.196 4.902 4.640 0.110 0.000 0.220 226 D C 1.226 177.568 176.300 0.070 0.000 0.994 226 D CA 1.167 55.206 54.000 0.065 0.000 0.890 226 D CB -0.030 40.799 40.800 0.048 0.000 0.906 226 D HN 0.646 nan 8.370 nan 0.000 0.530 227 Q N 0.765 120.608 119.800 0.072 0.000 2.314 227 Q HA 0.216 4.622 4.340 0.110 0.000 0.257 227 Q C -0.662 175.388 176.000 0.083 0.000 0.975 227 Q CA -0.204 55.640 55.803 0.069 0.000 0.933 227 Q CB 1.223 29.994 28.738 0.055 0.000 1.195 227 Q HN 0.278 nan 8.270 nan 0.000 0.426 228 E N 2.773 123.027 120.200 0.090 0.000 2.217 228 E HA 0.000 4.416 4.350 0.110 0.000 0.279 228 E C -0.537 176.098 176.600 0.059 0.000 1.068 228 E CA -0.331 56.126 56.400 0.095 0.000 0.882 228 E CB 0.622 30.395 29.700 0.123 0.000 1.039 228 E HN 0.282 nan 8.360 nan 0.000 0.418 229 Q N 3.065 122.900 119.800 0.059 0.000 2.300 229 Q HA -0.028 4.378 4.340 0.110 0.000 0.262 229 Q C 0.656 176.657 176.000 0.002 0.000 1.109 229 Q CA 0.332 56.154 55.803 0.032 0.000 0.905 229 Q CB 0.778 29.541 28.738 0.042 0.000 1.280 229 Q HN 0.604 nan 8.270 nan 0.000 0.426 230 Q N 1.547 121.341 119.800 -0.011 0.000 2.234 230 Q HA -0.113 4.293 4.340 0.110 0.000 0.206 230 Q C 1.110 177.081 176.000 -0.048 0.000 0.980 230 Q CA 1.339 57.127 55.803 -0.026 0.000 0.869 230 Q CB 0.148 28.872 28.738 -0.022 0.000 0.912 230 Q HN 0.801 nan 8.270 nan 0.000 0.436 231 G N 0.364 109.129 108.800 -0.057 0.000 3.210 231 G HA2 -0.012 4.013 3.960 0.110 0.000 0.220 231 G HA3 -0.012 4.013 3.960 0.110 0.000 0.220 231 G C 0.008 174.862 174.900 -0.076 0.000 1.200 231 G CA -0.168 44.886 45.100 -0.076 0.000 0.834 231 G HN 0.085 nan 8.290 nan 0.000 0.524 232 T N 0.740 115.264 114.554 -0.049 0.000 2.769 232 T HA 0.110 4.526 4.350 0.110 0.000 0.293 232 T C -0.350 174.345 174.700 -0.008 0.000 0.931 232 T CA 0.153 62.251 62.100 -0.004 0.000 1.139 232 T CB 0.482 69.362 68.868 0.021 0.000 0.881 232 T HN 0.422 nan 8.240 nan 0.000 0.532 233 H N 3.246 122.263 119.070 -0.088 0.000 2.556 233 H HA 0.445 5.063 4.556 0.104 0.000 0.310 233 H C 0.440 175.701 175.328 -0.111 0.000 1.057 233 H CA -1.442 54.548 56.048 -0.097 0.000 1.264 233 H CB 0.462 30.168 29.762 -0.093 0.000 1.404 233 H HN 0.516 nan 8.280 nan 0.000 0.462 234 R N 3.920 124.510 120.500 0.149 0.000 2.297 234 R HA 0.412 4.818 4.340 0.110 0.000 0.308 234 R C 0.041 176.337 176.300 -0.006 0.000 1.029 234 R CA -0.412 55.670 56.100 -0.031 0.000 0.929 234 R CB 1.007 31.208 30.300 -0.166 0.000 1.046 234 R HN 0.521 nan 8.270 nan 0.000 0.461 235 G N 1.499 110.212 108.800 -0.145 0.000 2.653 235 G HA2 0.111 4.137 3.960 0.110 0.000 0.265 235 G HA3 0.111 4.137 3.960 0.110 0.000 0.265 235 G C -0.745 174.064 174.900 -0.151 0.000 1.237 235 G CA -0.734 44.279 45.100 -0.145 0.000 0.946 235 G HN 0.725 nan 8.290 nan 0.000 0.522 236 D N -0.663 119.698 120.400 -0.066 0.000 2.382 236 D HA 0.153 4.859 4.640 0.110 0.000 0.240 236 D C -0.052 176.238 176.300 -0.016 0.000 1.146 236 D CA 0.377 54.370 54.000 -0.011 0.000 0.897 236 D CB 0.682 41.517 40.800 0.059 0.000 1.197 236 D HN 0.038 nan 8.370 nan 0.000 0.432 237 F N 0.954 120.920 119.950 0.026 0.000 2.495 237 F HA 0.161 4.756 4.527 0.113 0.000 0.365 237 F C 0.616 176.549 175.800 0.222 0.000 1.090 237 F CA -0.025 58.006 58.000 0.052 0.000 1.235 237 F CB 0.341 39.181 39.000 -0.267 0.000 1.119 237 F HN -0.071 nan 8.300 nan 0.000 0.562 238 L N 6.145 127.720 121.223 0.586 0.000 2.346 238 L HA 0.496 4.902 4.340 0.110 0.000 0.276 238 L C -2.349 174.882 176.870 0.601 0.000 1.006 238 L CA -2.259 52.894 54.840 0.522 0.000 0.817 238 L CB 2.126 44.397 42.059 0.354 0.000 1.272 238 L HN 0.339 nan 8.230 nan 0.000 0.421 239 P HA 0.182 nan 4.420 nan 0.000 0.277 239 P C -1.290 175.995 177.300 -0.025 0.000 1.240 239 P CA -0.511 62.562 63.100 -0.045 0.000 0.798 239 P CB 1.089 32.700 31.700 -0.149 0.000 0.979 240 N N 0.019 118.642 118.700 -0.128 0.000 2.443 240 N HA 0.312 5.118 4.740 0.110 0.000 0.293 240 N C 1.173 176.630 175.510 -0.089 0.000 1.159 240 N CA -0.561 52.455 53.050 -0.057 0.000 0.904 240 N CB 1.442 39.923 38.487 -0.010 0.000 1.214 240 N HN 0.348 nan 8.380 nan 0.000 0.513 241 A N 0.300 123.094 122.820 -0.044 0.000 2.067 241 A HA -0.153 4.233 4.320 0.110 0.000 0.219 241 A C 0.860 178.413 177.584 -0.052 0.000 1.158 241 A CA 1.449 53.463 52.037 -0.039 0.000 0.661 241 A CB -0.326 18.662 19.000 -0.020 0.000 0.801 241 A HN 0.728 nan 8.150 nan 0.000 0.452 242 D N -0.871 119.496 120.400 -0.055 0.000 2.370 242 D HA 0.075 4.781 4.640 0.110 0.000 0.230 242 D C 0.035 176.277 176.300 -0.096 0.000 1.143 242 D CA 0.212 54.176 54.000 -0.058 0.000 0.834 242 D CB -0.752 40.028 40.800 -0.032 0.000 0.944 242 D HN 0.511 nan 8.370 nan 0.000 0.504 243 E N -0.789 119.328 120.200 -0.138 0.000 2.868 243 E HA -0.177 4.239 4.350 0.110 0.000 0.278 243 E C -0.261 176.190 176.600 -0.248 0.000 1.009 243 E CA 0.999 57.276 56.400 -0.204 0.000 0.856 243 E CB -2.306 27.297 29.700 -0.162 0.000 1.428 243 E HN 0.694 nan 8.360 nan 0.000 0.423 244 T N -3.314 111.105 114.554 -0.226 0.000 2.919 244 T HA 0.648 5.064 4.350 0.110 0.000 0.282 244 T C -0.014 174.455 174.700 -0.384 0.000 1.020 244 T CA -0.780 61.212 62.100 -0.179 0.000 0.994 244 T CB 1.429 70.281 68.868 -0.026 0.000 1.180 244 T HN 0.244 nan 8.240 nan 0.000 0.566 245 W N -0.682 120.456 121.300 -0.269 0.000 2.655 245 W HA 0.677 5.403 4.660 0.110 0.000 0.358 245 W C -1.000 175.394 176.519 -0.209 0.000 1.100 245 W CA -1.010 56.127 57.345 -0.347 0.000 1.195 245 W CB 1.440 30.500 29.460 -0.666 0.000 1.403 245 W HN 0.784 nan 8.180 nan 0.000 0.589 246 Y N 2.420 122.915 120.300 0.324 0.000 2.512 246 Y HA 0.753 5.369 4.550 0.109 0.000 0.348 246 Y C -1.389 174.722 175.900 0.351 0.000 0.990 246 Y CA -1.404 56.899 58.100 0.339 0.000 1.033 246 Y CB 1.509 40.119 38.460 0.250 0.000 1.259 246 Y HN 0.430 nan 8.280 nan 0.000 0.461 247 L N 5.736 126.823 121.223 -0.228 0.000 2.672 247 L HA 0.424 4.829 4.340 0.110 0.000 0.256 247 L C -2.184 174.350 176.870 -0.560 0.000 0.946 247 L CA -0.382 54.292 54.840 -0.276 0.000 0.889 247 L CB 2.128 43.993 42.059 -0.323 0.000 1.441 247 L HN 0.823 nan 8.230 nan 0.000 0.418 248 Q N 3.623 123.175 119.800 -0.414 0.000 2.451 248 Q HA 0.915 5.321 4.340 0.110 0.000 0.281 248 Q C -1.821 173.999 176.000 -0.300 0.000 1.099 248 Q CA -0.829 54.712 55.803 -0.436 0.000 0.806 248 Q CB 2.790 31.238 28.738 -0.484 0.000 1.419 248 Q HN 0.875 nan 8.270 nan 0.000 0.427 249 A N 1.209 123.886 122.820 -0.238 0.000 2.371 249 A HA 0.726 5.112 4.320 0.110 0.000 0.311 249 A C -0.566 177.089 177.584 0.118 0.000 1.068 249 A CA -0.475 51.514 52.037 -0.081 0.000 0.744 249 A CB 1.811 20.746 19.000 -0.109 0.000 1.239 249 A HN 0.803 nan 8.150 nan 0.000 0.435 250 T N -0.388 114.195 114.554 0.048 0.000 2.888 250 T HA 0.711 5.127 4.350 0.110 0.000 0.284 250 T C -0.826 173.776 174.700 -0.162 0.000 1.017 250 T CA -0.653 61.422 62.100 -0.042 0.000 1.022 250 T CB 1.369 70.166 68.868 -0.119 0.000 1.013 250 T HN 1.130 nan 8.240 nan 0.000 0.465 251 L N 1.505 122.470 121.223 -0.431 0.000 2.438 251 L HA 0.602 5.008 4.340 0.110 0.000 0.270 251 L C -1.195 175.425 176.870 -0.417 0.000 0.972 251 L CA -0.445 54.091 54.840 -0.506 0.000 0.831 251 L CB 2.069 43.585 42.059 -0.904 0.000 1.273 251 L HN 0.870 nan 8.230 nan 0.000 0.405 252 D N 2.624 122.864 120.400 -0.267 0.000 2.308 252 D HA 0.579 5.284 4.640 0.110 0.000 0.251 252 D C -0.989 175.208 176.300 -0.171 0.000 1.127 252 D CA 0.346 54.229 54.000 -0.194 0.000 0.876 252 D CB 1.007 41.712 40.800 -0.159 0.000 1.176 252 D HN 0.381 nan 8.370 nan 0.000 0.446 253 V N 2.628 122.467 119.914 -0.124 0.000 2.925 253 V HA 0.275 4.461 4.120 0.110 0.000 0.311 253 V C -0.065 176.000 176.094 -0.049 0.000 1.104 253 V CA -1.081 61.145 62.300 -0.124 0.000 0.954 253 V CB 2.015 33.680 31.823 -0.265 0.000 1.022 253 V HN 0.510 nan 8.190 nan 0.000 0.427 254 E N 1.811 121.957 120.200 -0.090 0.000 2.414 254 E HA 0.349 4.765 4.350 0.110 0.000 0.263 254 E C 0.312 176.818 176.600 -0.156 0.000 1.000 254 E CA -0.017 56.278 56.400 -0.175 0.000 0.914 254 E CB 0.958 30.577 29.700 -0.134 0.000 0.948 254 E HN 0.897 nan 8.360 nan 0.000 0.444 255 A N 2.913 125.629 122.820 -0.174 0.000 2.496 255 A HA 0.345 4.731 4.320 0.110 0.000 0.278 255 A C 1.133 178.672 177.584 -0.075 0.000 1.137 255 A CA 0.746 52.718 52.037 -0.108 0.000 0.805 255 A CB -0.689 18.252 19.000 -0.098 0.000 1.077 255 A HN 0.830 nan 8.150 nan 0.000 0.513 256 G N 0.402 109.173 108.800 -0.049 0.000 2.148 256 G HA2 0.159 4.185 3.960 0.110 0.000 0.203 256 G HA3 0.159 4.185 3.960 0.110 0.000 0.203 256 G C 0.302 175.187 174.900 -0.026 0.000 0.993 256 G CA 0.814 45.903 45.100 -0.019 0.000 0.661 256 G HN 1.675 nan 8.290 nan 0.000 0.518 257 E N -0.157 120.007 120.200 -0.060 0.000 2.603 257 E HA 0.508 4.924 4.350 0.110 0.000 0.211 257 E C 1.251 177.796 176.600 -0.091 0.000 0.995 257 E CA 0.943 57.306 56.400 -0.061 0.000 0.990 257 E CB -0.293 29.363 29.700 -0.075 0.000 1.036 257 E HN 0.527 nan 8.360 nan 0.000 0.475 258 E N 0.436 120.566 120.200 -0.116 0.000 2.409 258 E HA 0.167 4.583 4.350 0.110 0.000 0.198 258 E C 1.206 177.803 176.600 -0.005 0.000 1.024 258 E CA 0.587 56.851 56.400 -0.226 0.000 0.861 258 E CB -0.065 29.428 29.700 -0.346 0.000 0.788 258 E HN 0.569 nan 8.360 nan 0.000 0.521 259 A N 1.026 123.891 122.820 0.074 0.000 2.563 259 A HA 0.316 4.701 4.320 0.110 0.000 0.256 259 A C 1.384 179.054 177.584 0.144 0.000 1.056 259 A CA 0.765 52.882 52.037 0.133 0.000 0.775 259 A CB -0.919 18.131 19.000 0.084 0.000 0.973 259 A HN 0.444 nan 8.150 nan 0.000 0.516 260 G N 1.801 110.731 108.800 0.217 0.000 2.249 260 G HA2 -0.213 3.813 3.960 0.110 0.000 0.273 260 G HA3 -0.213 3.813 3.960 0.110 0.000 0.273 260 G C -0.028 175.028 174.900 0.260 0.000 1.036 260 G CA 0.509 45.749 45.100 0.232 0.000 0.824 260 G HN 0.810 nan 8.290 nan 0.000 0.504 261 L N -0.121 121.267 121.223 0.275 0.000 2.357 261 L HA 0.748 5.154 4.340 0.110 0.000 0.273 261 L C 0.643 177.711 176.870 0.331 0.000 1.080 261 L CA -0.291 54.711 54.840 0.271 0.000 0.803 261 L CB 1.771 43.952 42.059 0.204 0.000 1.174 261 L HN 0.368 nan 8.230 nan 0.000 0.443 262 A N 1.901 124.840 122.820 0.199 0.000 2.386 262 A HA 0.491 4.877 4.320 0.110 0.000 0.311 262 A C -1.000 176.467 177.584 -0.195 0.000 1.068 262 A CA -0.494 51.512 52.037 -0.053 0.000 0.743 262 A CB 1.603 20.351 19.000 -0.421 0.000 1.258 262 A HN 0.785 nan 8.150 nan 0.000 0.429 263 c N 2.339 120.645 118.600 -0.491 0.000 2.369 263 c HA 0.754 5.390 4.570 0.110 0.000 0.358 263 c C 0.441 174.250 174.090 -0.469 0.000 1.274 263 c CA -0.379 55.450 56.329 -0.833 0.000 1.935 263 c CB -0.323 41.460 42.510 -1.210 0.000 2.431 263 c HN 0.894 nan 8.230 nan 0.000 0.545 264 R N 4.624 124.902 120.500 -0.371 0.000 2.437 264 R HA 0.722 5.128 4.340 0.110 0.000 0.310 264 R C -1.534 174.724 176.300 -0.070 0.000 0.955 264 R CA -0.395 55.618 56.100 -0.145 0.000 0.851 264 R CB 1.287 31.609 30.300 0.037 0.000 1.161 264 R HN 0.685 nan 8.270 nan 0.000 0.446 265 V N 4.513 124.408 119.914 -0.032 0.000 2.495 265 V HA 0.456 4.642 4.120 0.110 0.000 0.298 265 V C -0.377 175.776 176.094 0.099 0.000 1.031 265 V CA -0.827 61.471 62.300 -0.004 0.000 0.871 265 V CB 1.777 33.536 31.823 -0.107 0.000 0.988 265 V HN 0.729 nan 8.190 nan 0.000 0.432 266 K N 2.802 123.313 120.400 0.185 0.000 2.345 266 K HA 0.727 5.113 4.320 0.110 0.000 0.255 266 K C -1.364 175.325 176.600 0.149 0.000 0.934 266 K CA -0.855 55.512 56.287 0.133 0.000 0.801 266 K CB 2.145 34.690 32.500 0.075 0.000 1.137 266 K HN 0.893 nan 8.250 nan 0.000 0.424 267 H N -0.351 118.717 119.070 -0.003 0.000 3.085 267 H HA 0.037 4.658 4.556 0.109 0.000 0.356 267 H C 0.677 176.024 175.328 0.031 0.000 1.178 267 H CA -0.233 55.822 56.048 0.011 0.000 1.214 267 H CB 1.455 31.221 29.762 0.008 0.000 1.881 267 H HN 0.550 nan 8.280 nan 0.000 0.538 268 S N 1.509 116.941 115.700 -0.447 0.000 2.407 268 S HA -0.264 4.271 4.470 0.110 0.000 0.235 268 S C 2.003 176.583 174.600 -0.033 0.000 1.036 268 S CA 1.657 59.713 58.200 -0.240 0.000 1.013 268 S CB -0.627 62.397 63.200 -0.292 0.000 0.820 268 S HN 0.648 nan 8.310 nan 0.000 0.476 269 S N 1.984 117.782 115.700 0.163 0.000 2.447 269 S HA 0.134 4.670 4.470 0.110 0.000 0.233 269 S C 1.704 176.415 174.600 0.184 0.000 1.006 269 S CA 0.705 59.072 58.200 0.278 0.000 0.957 269 S CB -0.769 62.719 63.200 0.480 0.000 0.773 269 S HN 0.568 nan 8.310 nan 0.000 0.507 270 L N 0.909 122.230 121.223 0.163 0.000 2.492 270 L HA 0.279 4.685 4.340 0.110 0.000 0.223 270 L C 1.927 178.836 176.870 0.065 0.000 1.132 270 L CA 0.371 55.275 54.840 0.107 0.000 0.850 270 L CB -0.929 41.188 42.059 0.096 0.000 0.966 270 L HN 0.566 nan 8.230 nan 0.000 0.454 271 G N 0.268 109.098 108.800 0.051 0.000 2.179 271 G HA2 -0.230 3.796 3.960 0.110 0.000 0.257 271 G HA3 -0.230 3.796 3.960 0.110 0.000 0.257 271 G C 0.912 175.818 174.900 0.011 0.000 1.010 271 G CA 0.359 45.475 45.100 0.026 0.000 0.736 271 G HN 0.723 nan 8.290 nan 0.000 0.513 272 G N -1.420 107.384 108.800 0.007 0.000 2.137 272 G HA2 -0.172 3.854 3.960 0.110 0.000 0.237 272 G HA3 -0.172 3.854 3.960 0.110 0.000 0.237 272 G C 0.096 174.993 174.900 -0.005 0.000 1.002 272 G CA 1.120 46.212 45.100 -0.012 0.000 0.702 272 G HN 1.565 nan 8.290 nan 0.000 0.515 273 Q N 0.900 120.707 119.800 0.013 0.000 2.506 273 Q HA 0.402 4.808 4.340 0.110 0.000 0.242 273 Q C -0.506 175.507 176.000 0.021 0.000 1.060 273 Q CA -0.821 54.992 55.803 0.017 0.000 0.826 273 Q CB 0.406 29.159 28.738 0.025 0.000 1.169 273 Q HN 0.316 nan 8.270 nan 0.000 0.521 274 D N 2.611 123.017 120.400 0.010 0.000 2.443 274 D HA 0.019 4.724 4.640 0.110 0.000 0.234 274 D C -0.008 176.300 176.300 0.013 0.000 1.172 274 D CA 0.588 54.597 54.000 0.014 0.000 0.878 274 D CB 0.713 41.517 40.800 0.005 0.000 1.204 274 D HN 0.538 nan 8.370 nan 0.000 0.453 275 I N 1.955 122.528 120.570 0.006 0.000 2.352 275 I HA 0.175 4.411 4.170 0.110 0.000 0.290 275 I C 0.124 176.204 176.117 -0.061 0.000 1.036 275 I CA -0.154 61.138 61.300 -0.014 0.000 1.336 275 I CB 0.403 38.395 38.000 -0.014 0.000 1.407 275 I HN 0.047 nan 8.210 nan 0.000 0.497 276 I N 7.564 128.086 120.570 -0.080 0.000 2.382 276 I HA 0.353 4.589 4.170 0.110 0.000 0.286 276 I C -0.600 175.385 176.117 -0.220 0.000 1.002 276 I CA -0.389 60.790 61.300 -0.203 0.000 1.135 276 I CB 1.370 39.230 38.000 -0.233 0.000 1.288 276 I HN 0.327 nan 8.210 nan 0.000 0.448 277 L N 7.055 128.123 121.223 -0.258 0.000 2.319 277 L HA 0.467 4.873 4.340 0.110 0.000 0.281 277 L C -0.928 175.861 176.870 -0.135 0.000 1.005 277 L CA -0.707 54.059 54.840 -0.123 0.000 0.828 277 L CB 1.197 43.230 42.059 -0.044 0.000 1.227 277 L HN 0.467 nan 8.230 nan 0.000 0.415 278 Y N 2.060 122.418 120.300 0.097 0.000 2.301 278 Y HA 0.123 4.738 4.550 0.108 0.000 0.325 278 Y C 0.500 176.533 175.900 0.222 0.000 1.203 278 Y CA -0.053 58.140 58.100 0.155 0.000 1.255 278 Y CB 1.093 39.621 38.460 0.114 0.000 1.232 278 Y HN 0.553 nan 8.280 nan 0.000 0.501 279 W N 0.000 121.455 121.300 0.259 0.000 2.388 279 W HA 0.000 4.742 4.660 0.136 0.000 0.303 279 W CA 0.000 57.469 57.345 0.206 0.000 1.226 279 W CB 0.000 29.589 29.460 0.215 0.000 1.126 279 W HN 0.000 nan 8.180 nan 0.000 0.535