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 3giv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.927 3.960 -0.054 0.000 0.244 1 G C 0.000 174.852 174.900 -0.081 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 S N 0.223 115.832 115.700 -0.152 0.000 2.579 2 S HA 0.555 4.992 4.470 -0.054 0.000 0.275 2 S C -0.484 173.863 174.600 -0.423 0.000 1.345 2 S CA -0.140 57.974 58.200 -0.143 0.000 1.031 2 S CB -0.050 63.095 63.200 -0.092 0.000 0.892 2 S HN 0.484 nan 8.310 nan 0.000 0.529 3 H N 0.304 119.363 119.070 -0.019 0.000 2.985 3 H HA 0.545 5.067 4.556 -0.057 0.000 0.360 3 H C -0.807 174.499 175.328 -0.036 0.000 1.221 3 H CA -0.690 55.323 56.048 -0.059 0.000 1.121 3 H CB 1.784 31.436 29.762 -0.183 0.000 1.854 3 H HN 0.677 nan 8.280 nan 0.000 0.551 4 S N 0.984 116.761 115.700 0.129 0.000 2.546 4 S HA 0.581 5.019 4.470 -0.054 0.000 0.274 4 S C -0.729 173.948 174.600 0.128 0.000 1.121 4 S CA -0.937 57.329 58.200 0.110 0.000 0.887 4 S CB 2.626 65.875 63.200 0.082 0.000 1.094 4 S HN 0.597 nan 8.310 nan 0.000 0.474 5 M N 2.730 122.417 119.600 0.144 0.000 2.311 5 M HA 0.634 5.081 4.480 -0.054 0.000 0.325 5 M C -1.386 174.989 176.300 0.126 0.000 1.061 5 M CA -0.390 55.010 55.300 0.167 0.000 0.957 5 M CB 1.368 34.100 32.600 0.220 0.000 1.646 5 M HN 0.770 nan 8.290 nan 0.000 0.434 6 R N 3.708 124.224 120.500 0.027 0.000 2.621 6 R HA 0.416 4.723 4.340 -0.054 0.000 0.284 6 R C -2.095 173.951 176.300 -0.425 0.000 0.998 6 R CA -0.601 55.384 56.100 -0.192 0.000 0.895 6 R CB 1.863 31.967 30.300 -0.327 0.000 1.195 6 R HN 0.691 nan 8.270 nan 0.000 0.450 7 Y N 1.563 121.604 120.300 -0.432 0.000 2.377 7 Y HA 0.503 5.022 4.550 -0.052 0.000 0.339 7 Y C -0.202 175.087 175.900 -1.018 0.000 1.011 7 Y CA -0.543 57.167 58.100 -0.650 0.000 1.093 7 Y CB 1.467 39.519 38.460 -0.680 0.000 1.201 7 Y HN 0.372 nan 8.280 nan 0.000 0.455 8 F N 3.564 123.165 119.950 -0.581 0.000 2.507 8 F HA 0.562 5.057 4.527 -0.053 0.000 0.328 8 F C -1.183 174.186 175.800 -0.719 0.000 1.136 8 F CA -0.996 56.737 58.000 -0.445 0.000 0.930 8 F CB 1.049 39.922 39.000 -0.211 0.000 1.166 8 F HN 0.209 nan 8.300 nan 0.000 0.436 9 F N 0.797 120.748 119.950 0.001 0.000 2.507 9 F HA 0.651 5.148 4.527 -0.050 0.000 0.325 9 F C -0.068 175.589 175.800 -0.239 0.000 1.116 9 F CA -0.882 56.977 58.000 -0.234 0.000 0.930 9 F CB 2.350 41.236 39.000 -0.192 0.000 1.146 9 F HN 0.217 nan 8.300 nan 0.000 0.447 10 T N 1.451 115.880 114.554 -0.208 0.000 2.841 10 T HA 0.535 4.853 4.350 -0.054 0.000 0.285 10 T C -0.788 173.871 174.700 -0.069 0.000 0.991 10 T CA -0.936 61.102 62.100 -0.103 0.000 0.966 10 T CB 1.350 70.170 68.868 -0.080 0.000 0.962 10 T HN 0.597 nan 8.240 nan 0.000 0.438 11 S N 1.720 117.476 115.700 0.093 0.000 2.502 11 S HA 0.778 5.215 4.470 -0.054 0.000 0.304 11 S C -0.800 173.904 174.600 0.173 0.000 1.097 11 S CA -0.755 57.584 58.200 0.233 0.000 1.045 11 S CB 1.361 64.809 63.200 0.414 0.000 1.019 11 S HN 0.434 nan 8.310 nan 0.000 0.481 12 V N 3.190 123.194 119.914 0.150 0.000 2.447 12 V HA 0.519 4.606 4.120 -0.054 0.000 0.292 12 V C 0.434 176.596 176.094 0.113 0.000 1.021 12 V CA -0.718 61.646 62.300 0.108 0.000 0.850 12 V CB 1.331 33.188 31.823 0.056 0.000 1.005 12 V HN 1.108 nan 8.190 nan 0.000 0.426 13 S N 5.204 120.981 115.700 0.129 0.000 2.579 13 S HA 0.469 4.906 4.470 -0.054 0.000 0.275 13 S C 0.105 174.753 174.600 0.080 0.000 1.345 13 S CA -0.474 57.797 58.200 0.119 0.000 1.031 13 S CB 0.609 63.901 63.200 0.154 0.000 0.892 13 S HN 0.734 nan 8.310 nan 0.000 0.529 14 R N 1.434 121.975 120.500 0.069 0.000 2.644 14 R HA 0.297 4.604 4.340 -0.054 0.000 0.271 14 R C -3.080 173.247 176.300 0.044 0.000 1.687 14 R CA -1.527 54.600 56.100 0.046 0.000 1.655 14 R CB 0.862 31.185 30.300 0.039 0.000 1.285 14 R HN 0.460 nan 8.270 nan 0.000 0.643 15 P HA -0.002 nan 4.420 nan 0.000 0.264 15 P C 0.889 178.209 177.300 0.033 0.000 1.193 15 P CA 0.926 64.055 63.100 0.047 0.000 0.763 15 P CB 0.817 32.551 31.700 0.057 0.000 0.810 16 G N 3.313 112.131 108.800 0.029 0.000 2.166 16 G HA2 -0.331 3.597 3.960 -0.054 0.000 0.260 16 G HA3 -0.331 3.597 3.960 -0.054 0.000 0.260 16 G C 0.629 175.540 174.900 0.019 0.000 0.986 16 G CA 0.007 45.120 45.100 0.022 0.000 0.683 16 G HN 0.605 nan 8.290 nan 0.000 0.527 17 R N -0.476 120.037 120.500 0.022 0.000 2.659 17 R HA 0.491 4.798 4.340 -0.054 0.000 0.418 17 R C 1.204 177.517 176.300 0.022 0.000 1.076 17 R CA 0.352 56.463 56.100 0.018 0.000 1.093 17 R CB 0.662 30.972 30.300 0.015 0.000 1.400 17 R HN 1.396 nan 8.270 nan 0.000 0.583 18 G N 1.519 110.334 108.800 0.025 0.000 2.512 18 G HA2 -0.272 3.656 3.960 -0.054 0.000 0.210 18 G HA3 -0.272 3.656 3.960 -0.054 0.000 0.210 18 G C -0.736 174.187 174.900 0.037 0.000 1.295 18 G CA -0.692 44.425 45.100 0.028 0.000 0.934 18 G HN 0.240 nan 8.290 nan 0.000 0.554 19 E N 1.605 121.830 120.200 0.041 0.000 2.404 19 E HA 0.506 4.823 4.350 -0.054 0.000 0.261 19 E C -1.887 174.755 176.600 0.070 0.000 1.074 19 E CA -0.608 55.825 56.400 0.054 0.000 0.917 19 E CB 0.487 30.221 29.700 0.056 0.000 0.965 19 E HN 0.372 nan 8.360 nan 0.000 0.433 20 P HA 0.110 nan 4.420 nan 0.000 0.271 20 P C -1.082 176.302 177.300 0.140 0.000 1.218 20 P CA -0.284 62.885 63.100 0.114 0.000 0.780 20 P CB 0.586 32.370 31.700 0.139 0.000 0.901 21 R N 2.473 123.049 120.500 0.127 0.000 2.537 21 R HA 0.342 4.650 4.340 -0.054 0.000 0.280 21 R C -1.297 175.145 176.300 0.237 0.000 1.058 21 R CA 0.356 56.537 56.100 0.134 0.000 1.057 21 R CB -0.589 29.753 30.300 0.069 0.000 0.973 21 R HN 0.403 nan 8.270 nan 0.000 0.438 22 F N 5.577 125.580 119.950 0.088 0.000 2.539 22 F HA 0.541 5.037 4.527 -0.052 0.000 0.318 22 F C -1.298 174.593 175.800 0.150 0.000 1.135 22 F CA -0.956 57.126 58.000 0.137 0.000 0.915 22 F CB 1.156 40.284 39.000 0.213 0.000 1.176 22 F HN 0.405 nan 8.300 nan 0.000 0.440 23 I N 5.481 125.792 120.570 -0.432 0.000 2.466 23 I HA 0.703 4.841 4.170 -0.054 0.000 0.289 23 I C -0.805 175.016 176.117 -0.495 0.000 1.026 23 I CA -0.898 60.214 61.300 -0.313 0.000 1.078 23 I CB 1.964 39.857 38.000 -0.179 0.000 1.249 23 I HN 0.733 nan 8.210 nan 0.000 0.429 24 A N 6.201 128.868 122.820 -0.254 0.000 2.343 24 A HA 0.878 5.166 4.320 -0.054 0.000 0.316 24 A C -0.750 176.731 177.584 -0.173 0.000 1.104 24 A CA -0.592 51.289 52.037 -0.260 0.000 0.768 24 A CB 1.618 20.628 19.000 0.016 0.000 1.213 24 A HN 0.619 nan 8.150 nan 0.000 0.456 25 V N -0.092 119.693 119.914 -0.215 0.000 2.789 25 V HA 0.983 5.071 4.120 -0.054 0.000 0.311 25 V C 0.072 176.121 176.094 -0.076 0.000 1.073 25 V CA -0.097 62.129 62.300 -0.123 0.000 0.921 25 V CB 1.513 33.308 31.823 -0.046 0.000 1.009 25 V HN 1.421 nan 8.190 nan 0.000 0.426 26 G N 2.292 110.918 108.800 -0.290 0.000 2.452 26 G HA2 0.699 4.626 3.960 -0.054 0.000 0.324 26 G HA3 0.699 4.626 3.960 -0.054 0.000 0.324 26 G C -1.910 172.789 174.900 -0.335 0.000 1.214 26 G CA -0.639 44.153 45.100 -0.513 0.000 0.947 26 G HN 0.704 nan 8.290 nan 0.000 0.478 27 Y N 0.376 120.745 120.300 0.115 0.000 2.462 27 Y HA 0.510 5.025 4.550 -0.057 0.000 0.346 27 Y C -0.105 176.036 175.900 0.403 0.000 0.976 27 Y CA -0.752 57.566 58.100 0.364 0.000 1.044 27 Y CB 2.920 41.563 38.460 0.305 0.000 1.230 27 Y HN 0.363 nan 8.280 nan 0.000 0.455 28 V N 4.415 124.634 119.914 0.509 0.000 2.384 28 V HA 0.282 4.369 4.120 -0.054 0.000 0.287 28 V C -0.221 176.079 176.094 0.342 0.000 1.020 28 V CA -0.693 61.779 62.300 0.287 0.000 0.850 28 V CB 0.841 32.711 31.823 0.078 0.000 0.987 28 V HN 0.982 nan 8.190 nan 0.000 0.436 29 D N 3.366 123.930 120.400 0.273 0.000 3.608 29 D HA -0.233 4.374 4.640 -0.054 0.000 0.152 29 D C 0.509 176.985 176.300 0.294 0.000 0.971 29 D CA 1.772 55.913 54.000 0.235 0.000 1.072 29 D CB -0.310 40.648 40.800 0.263 0.000 0.507 29 D HN 0.707 nan 8.370 nan 0.000 0.520 30 D N 0.769 121.370 120.400 0.336 0.000 2.427 30 D HA 0.147 4.755 4.640 -0.054 0.000 0.224 30 D C -0.266 176.470 176.300 0.726 0.000 1.157 30 D CA 0.429 54.678 54.000 0.415 0.000 0.828 30 D CB 0.189 41.080 40.800 0.150 0.000 0.974 30 D HN 0.058 nan 8.370 nan 0.000 0.498 31 T N 0.830 115.793 114.554 0.682 0.000 2.786 31 T HA 0.173 4.490 4.350 -0.054 0.000 0.283 31 T C -0.006 174.877 174.700 0.305 0.000 0.992 31 T CA -0.584 61.824 62.100 0.514 0.000 0.954 31 T CB 2.566 71.708 68.868 0.457 0.000 0.934 31 T HN -0.051 nan 8.240 nan 0.000 0.440 32 Q N 2.464 122.189 119.800 -0.125 0.000 2.314 32 Q HA 0.297 4.604 4.340 -0.054 0.000 0.258 32 Q C -0.209 175.682 176.000 -0.182 0.000 0.954 32 Q CA -0.168 55.264 55.803 -0.617 0.000 0.890 32 Q CB 0.365 28.597 28.738 -0.844 0.000 1.210 32 Q HN 0.833 nan 8.270 nan 0.000 0.410 33 F N 2.521 122.255 119.950 -0.361 0.000 2.819 33 F HA 0.295 4.786 4.527 -0.061 0.000 0.325 33 F C -0.437 175.204 175.800 -0.266 0.000 1.041 33 F CA -0.291 57.456 58.000 -0.421 0.000 1.184 33 F CB 0.291 38.921 39.000 -0.618 0.000 1.019 33 F HN 0.194 nan 8.300 nan 0.000 0.590 34 V N 0.562 119.997 119.914 -0.798 0.000 3.159 34 V HA 0.891 4.978 4.120 -0.054 0.000 0.308 34 V C -0.972 174.952 176.094 -0.283 0.000 1.190 34 V CA -1.180 60.880 62.300 -0.400 0.000 1.037 34 V CB 1.929 33.569 31.823 -0.304 0.000 1.060 34 V HN 0.590 nan 8.190 nan 0.000 0.437 35 R N 1.258 121.693 120.500 -0.109 0.000 2.710 35 R HA 0.839 5.146 4.340 -0.054 0.000 0.270 35 R C -2.070 174.283 176.300 0.087 0.000 1.021 35 R CA -0.621 55.442 56.100 -0.061 0.000 0.889 35 R CB 1.926 32.161 30.300 -0.108 0.000 1.243 35 R HN 0.937 nan 8.270 nan 0.000 0.464 36 F N 1.449 121.364 119.950 -0.058 0.000 2.561 36 F HA 0.476 4.970 4.527 -0.055 0.000 0.313 36 F C -1.695 174.099 175.800 -0.009 0.000 1.126 36 F CA -0.676 57.325 58.000 0.002 0.000 0.918 36 F CB 2.367 41.418 39.000 0.084 0.000 1.199 36 F HN 0.745 nan 8.300 nan 0.000 0.444 37 D N 2.777 122.740 120.400 -0.728 0.000 2.549 37 D HA 0.206 4.813 4.640 -0.054 0.000 0.251 37 D C 0.618 176.488 176.300 -0.718 0.000 1.153 37 D CA -0.029 53.666 54.000 -0.508 0.000 0.861 37 D CB 2.078 42.708 40.800 -0.282 0.000 1.207 37 D HN 0.512 nan 8.370 nan 0.000 0.543 38 S N 2.610 118.097 115.700 -0.354 0.000 2.419 38 S HA -0.181 4.256 4.470 -0.054 0.000 0.235 38 S C 0.911 175.445 174.600 -0.110 0.000 1.019 38 S CA 0.949 59.078 58.200 -0.118 0.000 0.982 38 S CB 0.008 63.330 63.200 0.204 0.000 0.789 38 S HN 0.417 nan 8.310 nan 0.000 0.490 39 D N 1.777 122.106 120.400 -0.118 0.000 2.339 39 D HA 0.478 5.086 4.640 -0.054 0.000 0.217 39 D C 0.759 176.995 176.300 -0.107 0.000 1.050 39 D CA 0.513 54.464 54.000 -0.081 0.000 0.856 39 D CB 0.259 41.027 40.800 -0.054 0.000 0.922 39 D HN 0.607 nan 8.370 nan 0.000 0.518 40 A N 0.205 122.922 122.820 -0.172 0.000 2.272 40 A HA 0.628 4.916 4.320 -0.054 0.000 0.275 40 A C 1.450 178.962 177.584 -0.121 0.000 1.096 40 A CA 0.192 52.136 52.037 -0.155 0.000 0.822 40 A CB 0.718 19.597 19.000 -0.201 0.000 1.088 40 A HN 0.107 nan 8.150 nan 0.000 0.495 41 A N 0.066 122.831 122.820 -0.091 0.000 1.930 41 A HA 0.039 4.326 4.320 -0.054 0.000 0.215 41 A C 2.353 179.909 177.584 -0.047 0.000 1.176 41 A CA 1.929 53.931 52.037 -0.059 0.000 0.632 41 A CB -1.092 17.879 19.000 -0.048 0.000 0.819 41 A HN 1.570 nan 8.150 nan 0.000 0.445 42 S N -1.413 114.251 115.700 -0.060 0.000 2.382 42 S HA -0.194 4.243 4.470 -0.054 0.000 0.228 42 S C 0.880 175.492 174.600 0.020 0.000 1.027 42 S CA 1.238 59.420 58.200 -0.029 0.000 0.991 42 S CB -0.352 62.820 63.200 -0.045 0.000 0.823 42 S HN 0.537 nan 8.310 nan 0.000 0.469 43 Q N 0.323 120.133 119.800 0.016 0.000 2.475 43 Q HA -0.144 4.163 4.340 -0.054 0.000 0.280 43 Q C -0.470 175.733 176.000 0.338 0.000 1.234 43 Q CA 1.041 56.943 55.803 0.166 0.000 0.873 43 Q CB -1.716 27.114 28.738 0.153 0.000 1.256 43 Q HN 0.767 nan 8.270 nan 0.000 0.475 44 R N -0.679 119.989 120.500 0.279 0.000 2.837 44 R HA 0.591 4.898 4.340 -0.054 0.000 0.271 44 R C 0.034 176.575 176.300 0.401 0.000 0.993 44 R CA -1.303 54.977 56.100 0.300 0.000 0.931 44 R CB 0.898 31.280 30.300 0.136 0.000 1.206 44 R HN 0.071 nan 8.270 nan 0.000 0.474 45 M N 1.920 121.734 119.600 0.358 0.000 2.252 45 M HA 0.044 4.492 4.480 -0.054 0.000 0.348 45 M C -0.706 175.732 176.300 0.231 0.000 1.334 45 M CA 1.220 56.730 55.300 0.349 0.000 1.071 45 M CB 0.290 33.087 32.600 0.328 0.000 1.763 45 M HN 0.374 nan 8.290 nan 0.000 0.452 46 E N 6.515 126.774 120.200 0.097 0.000 2.256 46 E HA 0.501 4.819 4.350 -0.054 0.000 0.267 46 E C -2.523 173.977 176.600 -0.167 0.000 0.892 46 E CA -2.142 54.146 56.400 -0.187 0.000 0.775 46 E CB 1.305 30.912 29.700 -0.155 0.000 1.207 46 E HN 0.467 nan 8.360 nan 0.000 0.420 47 P HA 0.093 nan 4.420 nan 0.000 0.271 47 P C -0.185 177.022 177.300 -0.155 0.000 1.216 47 P CA -0.187 62.833 63.100 -0.133 0.000 0.776 47 P CB 0.945 32.510 31.700 -0.226 0.000 0.881 48 R N 0.689 121.090 120.500 -0.166 0.000 2.541 48 R HA 0.452 4.759 4.340 -0.054 0.000 0.332 48 R C 0.197 176.363 176.300 -0.224 0.000 0.951 48 R CA -0.228 55.756 56.100 -0.194 0.000 1.136 48 R CB 0.760 30.935 30.300 -0.209 0.000 1.449 48 R HN 0.537 nan 8.270 nan 0.000 0.531 49 A N 1.481 124.103 122.820 -0.330 0.000 2.435 49 A HA 0.620 4.907 4.320 -0.054 0.000 0.304 49 A C -2.064 175.261 177.584 -0.431 0.000 1.064 49 A CA -1.344 50.417 52.037 -0.459 0.000 0.727 49 A CB 1.847 20.308 19.000 -0.899 0.000 1.284 49 A HN -0.190 nan 8.150 nan 0.000 0.415 50 P HA -0.112 nan 4.420 nan 0.000 0.221 50 P C 1.200 178.480 177.300 -0.033 0.000 1.150 50 P CA 1.234 64.281 63.100 -0.089 0.000 0.800 50 P CB -0.106 31.603 31.700 0.015 0.000 0.787 51 W N -0.741 120.582 121.300 0.038 0.000 2.678 51 W HA 0.129 4.749 4.660 -0.068 0.000 0.256 51 W C 1.200 177.750 176.519 0.051 0.000 1.280 51 W CA -0.195 57.170 57.345 0.034 0.000 1.345 51 W CB -1.217 28.247 29.460 0.006 0.000 1.118 51 W HN -0.149 nan 8.180 nan 0.000 0.629 52 I N 1.721 122.152 120.570 -0.232 0.000 3.603 52 I HA -0.017 4.121 4.170 -0.054 0.000 0.297 52 I C 2.068 178.311 176.117 0.210 0.000 1.269 52 I CA 0.863 62.122 61.300 -0.069 0.000 1.361 52 I CB -0.273 37.582 38.000 -0.242 0.000 1.063 52 I HN -0.143 nan 8.210 nan 0.000 0.448 53 E N -0.043 120.246 120.200 0.149 0.000 2.333 53 E HA -0.195 4.122 4.350 -0.054 0.000 0.198 53 E C 1.304 178.055 176.600 0.251 0.000 1.007 53 E CA 0.605 57.127 56.400 0.202 0.000 0.845 53 E CB 0.011 29.741 29.700 0.050 0.000 0.766 53 E HN 0.478 nan 8.360 nan 0.000 0.507 54 Q N 0.504 120.425 119.800 0.201 0.000 2.360 54 Q HA 0.049 4.357 4.340 -0.054 0.000 0.202 54 Q C 0.008 176.110 176.000 0.170 0.000 0.915 54 Q CA 0.364 56.270 55.803 0.173 0.000 0.943 54 Q CB 0.381 29.199 28.738 0.133 0.000 1.064 54 Q HN 0.232 nan 8.270 nan 0.000 0.511 55 E N 0.960 121.250 120.200 0.149 0.000 2.452 55 E HA 0.110 4.428 4.350 -0.054 0.000 0.261 55 E C 0.481 177.214 176.600 0.221 0.000 0.987 55 E CA 0.231 56.638 56.400 0.013 0.000 0.926 55 E CB 0.596 29.961 29.700 -0.559 0.000 0.934 55 E HN 0.172 nan 8.360 nan 0.000 0.452 56 G N 3.063 111.977 108.800 0.191 0.000 2.588 56 G HA2 0.122 4.050 3.960 -0.054 0.000 0.278 56 G HA3 0.122 4.050 3.960 -0.054 0.000 0.278 56 G C -1.374 173.737 174.900 0.353 0.000 1.307 56 G CA -0.779 44.474 45.100 0.254 0.000 1.016 56 G HN 0.322 nan 8.290 nan 0.000 0.503 57 P HA -0.132 nan 4.420 nan 0.000 0.216 57 P C 1.364 178.810 177.300 0.243 0.000 1.150 57 P CA 0.967 64.248 63.100 0.301 0.000 0.837 57 P CB 0.237 32.054 31.700 0.196 0.000 0.786 58 E N -0.592 119.723 120.200 0.190 0.000 2.110 58 E HA -0.200 4.118 4.350 -0.054 0.000 0.193 58 E C 2.069 178.745 176.600 0.127 0.000 0.988 58 E CA 0.967 57.455 56.400 0.147 0.000 0.804 58 E CB -0.818 28.965 29.700 0.138 0.000 0.745 58 E HN 0.276 nan 8.360 nan 0.000 0.458 59 Y N -0.676 119.622 120.300 -0.004 0.000 2.097 59 Y HA -0.253 4.264 4.550 -0.054 0.000 0.282 59 Y C 2.100 177.863 175.900 -0.230 0.000 1.152 59 Y CA 2.341 60.337 58.100 -0.174 0.000 1.136 59 Y CB -0.624 37.633 38.460 -0.340 0.000 0.975 59 Y HN 0.043 nan 8.280 nan 0.000 0.498 60 W N 0.575 121.975 121.300 0.167 0.000 2.388 60 W HA -0.125 4.500 4.660 -0.058 0.000 0.294 60 W C 2.086 178.592 176.519 -0.021 0.000 1.212 60 W CA 0.864 58.247 57.345 0.063 0.000 1.271 60 W CB -0.304 29.241 29.460 0.143 0.000 1.126 60 W HN 0.072 nan 8.180 nan 0.000 0.535 61 D N -0.400 120.117 120.400 0.194 0.000 2.097 61 D HA -0.130 4.478 4.640 -0.054 0.000 0.195 61 D C 2.414 178.719 176.300 0.008 0.000 0.989 61 D CA 1.872 55.932 54.000 0.101 0.000 0.827 61 D CB -1.148 39.708 40.800 0.094 0.000 0.966 61 D HN 0.167 nan 8.370 nan 0.000 0.456 62 G N 1.038 109.806 108.800 -0.054 0.000 2.446 62 G HA2 -0.256 3.672 3.960 -0.054 0.000 0.217 62 G HA3 -0.256 3.672 3.960 -0.054 0.000 0.217 62 G C 1.503 176.282 174.900 -0.202 0.000 1.168 62 G CA 0.623 45.649 45.100 -0.123 0.000 0.771 62 G HN 0.143 nan 8.290 nan 0.000 0.551 63 E N 0.423 120.422 120.200 -0.336 0.000 2.110 63 E HA -0.086 4.231 4.350 -0.054 0.000 0.193 63 E C 2.740 179.241 176.600 -0.164 0.000 0.988 63 E CA 1.281 57.480 56.400 -0.334 0.000 0.804 63 E CB -0.808 28.592 29.700 -0.500 0.000 0.745 63 E HN 0.346 nan 8.360 nan 0.000 0.458 64 T N 1.027 115.545 114.554 -0.060 0.000 2.777 64 T HA -0.148 4.170 4.350 -0.054 0.000 0.266 64 T C 1.948 176.586 174.700 -0.104 0.000 1.040 64 T CA 1.420 63.501 62.100 -0.032 0.000 1.141 64 T CB -0.075 68.835 68.868 0.069 0.000 0.868 64 T HN 0.164 nan 8.240 nan 0.000 0.444 65 R N 1.208 121.661 120.500 -0.078 0.000 2.082 65 R HA -0.113 4.195 4.340 -0.054 0.000 0.234 65 R C 2.315 178.557 176.300 -0.098 0.000 1.136 65 R CA 1.667 57.722 56.100 -0.076 0.000 0.935 65 R CB -0.092 30.176 30.300 -0.054 0.000 0.842 65 R HN 0.304 nan 8.270 nan 0.000 0.430 66 K N -0.255 120.079 120.400 -0.110 0.000 2.057 66 K HA -0.109 4.178 4.320 -0.054 0.000 0.207 66 K C 2.015 178.574 176.600 -0.069 0.000 1.049 66 K CA 1.395 57.639 56.287 -0.071 0.000 0.931 66 K CB -0.250 32.189 32.500 -0.102 0.000 0.714 66 K HN 0.099 nan 8.250 nan 0.000 0.440 67 V N 1.785 121.557 119.914 -0.237 0.000 2.667 67 V HA -0.200 3.887 4.120 -0.054 0.000 0.252 67 V C 1.700 177.563 176.094 -0.384 0.000 1.065 67 V CA 1.649 63.760 62.300 -0.316 0.000 1.083 67 V CB -0.203 31.393 31.823 -0.378 0.000 0.692 67 V HN 0.250 nan 8.190 nan 0.000 0.468 68 K N -0.034 120.138 120.400 -0.380 0.000 2.103 68 K HA 0.016 4.304 4.320 -0.054 0.000 0.204 68 K C 2.235 178.711 176.600 -0.207 0.000 1.052 68 K CA 1.216 57.315 56.287 -0.314 0.000 0.945 68 K CB -0.316 32.071 32.500 -0.187 0.000 0.722 68 K HN 0.520 nan 8.250 nan 0.000 0.443 69 A N 1.059 123.803 122.820 -0.126 0.000 1.898 69 A HA -0.184 4.103 4.320 -0.054 0.000 0.216 69 A C 1.663 179.178 177.584 -0.115 0.000 1.181 69 A CA 1.492 53.471 52.037 -0.098 0.000 0.620 69 A CB -0.684 18.278 19.000 -0.064 0.000 0.819 69 A HN 0.250 nan 8.150 nan 0.000 0.442 70 H N -0.606 118.325 119.070 -0.231 0.000 2.353 70 H HA -0.089 4.435 4.556 -0.053 0.000 0.300 70 H C 2.644 177.720 175.328 -0.420 0.000 1.090 70 H CA 1.669 57.593 56.048 -0.208 0.000 1.327 70 H CB -0.306 29.360 29.762 -0.160 0.000 1.383 70 H HN 0.512 nan 8.280 nan 0.000 0.508 71 S N -0.315 114.932 115.700 -0.754 0.000 2.359 71 S HA -0.208 4.229 4.470 -0.054 0.000 0.224 71 S C 2.073 176.388 174.600 -0.474 0.000 1.035 71 S CA 1.242 58.696 58.200 -1.243 0.000 1.018 71 S CB -0.025 62.692 63.200 -0.805 0.000 0.876 71 S HN 0.342 nan 8.310 nan 0.000 0.448 72 Q N 0.547 120.185 119.800 -0.271 0.000 2.079 72 Q HA -0.051 4.256 4.340 -0.054 0.000 0.200 72 Q C 2.436 178.362 176.000 -0.122 0.000 0.974 72 Q CA 1.798 57.512 55.803 -0.149 0.000 0.840 72 Q CB -1.491 27.178 28.738 -0.115 0.000 0.898 72 Q HN 0.574 nan 8.270 nan 0.000 0.430 73 T N 0.482 114.951 114.554 -0.142 0.000 2.624 73 T HA -0.202 4.115 4.350 -0.054 0.000 0.268 73 T C 1.615 176.230 174.700 -0.141 0.000 1.041 73 T CA 2.038 64.046 62.100 -0.153 0.000 1.159 73 T CB -0.368 68.373 68.868 -0.210 0.000 0.863 73 T HN 0.437 nan 8.240 nan 0.000 0.434 74 H N 0.128 119.147 119.070 -0.086 0.000 2.387 74 H HA 0.091 4.615 4.556 -0.053 0.000 0.299 74 H C 2.463 177.802 175.328 0.018 0.000 1.090 74 H CA 1.369 57.432 56.048 0.025 0.000 1.332 74 H CB -0.083 29.750 29.762 0.119 0.000 1.386 74 H HN 0.171 nan 8.280 nan 0.000 0.516 75 R N 0.456 120.998 120.500 0.071 0.000 2.096 75 R HA -0.156 4.151 4.340 -0.054 0.000 0.240 75 R C 1.963 178.267 176.300 0.007 0.000 1.139 75 R CA 1.759 57.884 56.100 0.041 0.000 0.952 75 R CB -0.494 29.806 30.300 -0.000 0.000 0.854 75 R HN 0.201 nan 8.270 nan 0.000 0.436 76 V N 1.452 121.346 119.914 -0.032 0.000 2.307 76 V HA -0.218 3.870 4.120 -0.054 0.000 0.245 76 V C 1.648 177.688 176.094 -0.090 0.000 1.045 76 V CA 2.104 64.367 62.300 -0.062 0.000 1.024 76 V CB -0.463 31.315 31.823 -0.076 0.000 0.651 76 V HN 0.388 nan 8.190 nan 0.000 0.449 77 D N 0.001 120.346 120.400 -0.092 0.000 2.182 77 D HA -0.155 4.452 4.640 -0.054 0.000 0.201 77 D C 2.070 178.284 176.300 -0.144 0.000 0.986 77 D CA 1.143 55.063 54.000 -0.133 0.000 0.847 77 D CB -0.281 40.473 40.800 -0.075 0.000 0.942 77 D HN 0.345 nan 8.370 nan 0.000 0.467 78 L N 0.292 121.493 121.223 -0.037 0.000 2.083 78 L HA -0.096 4.211 4.340 -0.054 0.000 0.209 78 L C 2.539 179.362 176.870 -0.078 0.000 1.083 78 L CA 1.471 56.307 54.840 -0.007 0.000 0.752 78 L CB -0.581 41.536 42.059 0.098 0.000 0.899 78 L HN 0.096 nan 8.230 nan 0.000 0.433 79 G N -1.135 107.614 108.800 -0.086 0.000 2.402 79 G HA2 -0.212 3.715 3.960 -0.054 0.000 0.216 79 G HA3 -0.212 3.715 3.960 -0.054 0.000 0.216 79 G C 1.575 176.358 174.900 -0.195 0.000 1.162 79 G CA 1.159 46.197 45.100 -0.102 0.000 0.777 79 G HN 0.285 nan 8.290 nan 0.000 0.539 80 T N 1.466 115.844 114.554 -0.294 0.000 2.720 80 T HA -0.053 4.264 4.350 -0.054 0.000 0.268 80 T C 2.412 176.671 174.700 -0.735 0.000 1.037 80 T CA 0.982 62.770 62.100 -0.520 0.000 1.144 80 T CB -0.202 68.314 68.868 -0.587 0.000 0.864 80 T HN 0.140 nan 8.240 nan 0.000 0.444 81 L N 0.307 121.164 121.223 -0.611 0.000 2.109 81 L HA 0.031 4.339 4.340 -0.054 0.000 0.207 81 L C 2.889 179.631 176.870 -0.213 0.000 1.086 81 L CA 0.987 55.480 54.840 -0.578 0.000 0.760 81 L CB -0.467 40.970 42.059 -1.037 0.000 0.910 81 L HN 0.131 nan 8.230 nan 0.000 0.437 82 R N 0.428 120.824 120.500 -0.173 0.000 2.105 82 R HA -0.154 4.153 4.340 -0.054 0.000 0.239 82 R C 2.171 178.477 176.300 0.009 0.000 1.135 82 R CA 1.572 57.640 56.100 -0.054 0.000 0.967 82 R CB -0.395 29.870 30.300 -0.059 0.000 0.861 82 R HN 0.405 nan 8.270 nan 0.000 0.442 83 G N -0.308 108.468 108.800 -0.040 0.000 2.404 83 G HA2 -0.250 3.678 3.960 -0.054 0.000 0.215 83 G HA3 -0.250 3.678 3.960 -0.054 0.000 0.215 83 G C 1.033 175.999 174.900 0.110 0.000 1.174 83 G CA 0.365 45.477 45.100 0.020 0.000 0.780 83 G HN 0.269 nan 8.290 nan 0.000 0.537 84 Y N 0.040 120.260 120.300 -0.133 0.000 2.193 84 Y HA -0.083 4.434 4.550 -0.054 0.000 0.285 84 Y C 2.167 177.864 175.900 -0.338 0.000 1.166 84 Y CA 0.337 58.273 58.100 -0.273 0.000 1.181 84 Y CB -0.709 37.510 38.460 -0.402 0.000 0.976 84 Y HN 0.329 nan 8.280 nan 0.000 0.520 85 Y N -0.522 119.872 120.300 0.156 0.000 2.457 85 Y HA 0.128 4.645 4.550 -0.054 0.000 0.263 85 Y C 0.425 176.376 175.900 0.085 0.000 1.164 85 Y CA -0.286 57.891 58.100 0.128 0.000 1.274 85 Y CB -0.667 37.903 38.460 0.184 0.000 1.097 85 Y HN 0.115 nan 8.280 nan 0.000 0.523 86 N N 0.689 119.486 118.700 0.162 0.000 2.740 86 N HA -0.233 4.474 4.740 -0.054 0.000 0.248 86 N C -0.696 174.881 175.510 0.112 0.000 1.062 86 N CA 0.437 53.550 53.050 0.107 0.000 0.704 86 N CB -1.096 37.438 38.487 0.079 0.000 0.968 86 N HN 0.475 nan 8.380 nan 0.000 0.547 87 Q N 0.106 119.975 119.800 0.115 0.000 2.227 87 Q HA 0.490 4.797 4.340 -0.054 0.000 0.245 87 Q C 0.432 176.485 176.000 0.089 0.000 0.926 87 Q CA -0.642 55.224 55.803 0.105 0.000 0.895 87 Q CB 1.047 29.818 28.738 0.054 0.000 1.230 87 Q HN 0.421 nan 8.270 nan 0.000 0.450 88 S N 0.156 115.922 115.700 0.109 0.000 2.589 88 S HA 0.037 4.474 4.470 -0.054 0.000 0.265 88 S C 0.576 175.236 174.600 0.100 0.000 1.342 88 S CA -0.484 57.770 58.200 0.091 0.000 1.005 88 S CB 0.866 64.116 63.200 0.083 0.000 0.909 88 S HN 0.717 nan 8.310 nan 0.000 0.555 89 E N 0.501 120.746 120.200 0.074 0.000 2.418 89 E HA 0.006 4.324 4.350 -0.054 0.000 0.197 89 E C 1.831 178.481 176.600 0.084 0.000 1.026 89 E CA 0.640 57.083 56.400 0.072 0.000 0.862 89 E CB -0.211 29.518 29.700 0.048 0.000 0.799 89 E HN 0.802 nan 8.360 nan 0.000 0.518 90 A N 0.725 123.594 122.820 0.082 0.000 2.095 90 A HA 0.181 4.468 4.320 -0.054 0.000 0.212 90 A C 1.296 178.919 177.584 0.065 0.000 1.162 90 A CA 0.524 52.599 52.037 0.063 0.000 0.753 90 A CB 0.190 19.217 19.000 0.045 0.000 0.840 90 A HN 0.185 nan 8.150 nan 0.000 0.468 91 G N -0.216 108.646 108.800 0.103 0.000 2.395 91 G HA2 0.414 4.342 3.960 -0.054 0.000 0.283 91 G HA3 0.414 4.342 3.960 -0.054 0.000 0.283 91 G C -0.111 174.795 174.900 0.010 0.000 1.178 91 G CA 0.105 45.224 45.100 0.033 0.000 0.837 91 G HN 0.167 nan 8.290 nan 0.000 0.518 92 S N 0.919 116.544 115.700 -0.125 0.000 2.505 92 S HA 0.384 4.822 4.470 -0.054 0.000 0.276 92 S C -0.259 174.146 174.600 -0.326 0.000 1.274 92 S CA -0.388 57.749 58.200 -0.105 0.000 1.053 92 S CB -0.016 63.137 63.200 -0.079 0.000 0.919 92 S HN 0.620 nan 8.310 nan 0.000 0.490 93 H N 1.338 120.417 119.070 0.016 0.000 2.834 93 H HA 0.581 5.104 4.556 -0.054 0.000 0.369 93 H C -0.461 174.877 175.328 0.015 0.000 1.174 93 H CA -0.572 55.459 56.048 -0.029 0.000 1.165 93 H CB 1.938 31.720 29.762 0.033 0.000 1.820 93 H HN 0.485 nan 8.280 nan 0.000 0.558 94 T N 1.476 116.073 114.554 0.072 0.000 2.848 94 T HA 0.462 4.779 4.350 -0.054 0.000 0.285 94 T C -0.900 173.894 174.700 0.157 0.000 0.995 94 T CA -0.689 61.457 62.100 0.076 0.000 0.970 94 T CB 1.172 70.034 68.868 -0.010 0.000 0.976 94 T HN 0.203 nan 8.240 nan 0.000 0.441 95 V N 3.709 123.740 119.914 0.194 0.000 2.495 95 V HA 0.492 4.580 4.120 -0.054 0.000 0.298 95 V C -0.426 175.696 176.094 0.048 0.000 1.031 95 V CA -0.734 61.654 62.300 0.147 0.000 0.871 95 V CB 1.836 33.784 31.823 0.208 0.000 0.988 95 V HN 0.828 nan 8.190 nan 0.000 0.432 96 Q N 3.408 123.178 119.800 -0.050 0.000 2.377 96 Q HA 0.715 5.023 4.340 -0.054 0.000 0.271 96 Q C -0.741 175.216 176.000 -0.072 0.000 1.077 96 Q CA -0.740 55.056 55.803 -0.010 0.000 0.820 96 Q CB 3.143 31.904 28.738 0.038 0.000 1.347 96 Q HN 0.647 nan 8.270 nan 0.000 0.444 97 R N 2.194 122.767 120.500 0.122 0.000 2.621 97 R HA 0.615 4.922 4.340 -0.054 0.000 0.284 97 R C -1.743 174.745 176.300 0.313 0.000 0.998 97 R CA -0.581 55.666 56.100 0.245 0.000 0.895 97 R CB 1.593 32.173 30.300 0.467 0.000 1.195 97 R HN 0.592 nan 8.270 nan 0.000 0.450 98 M N 5.258 124.978 119.600 0.200 0.000 2.324 98 M HA 0.337 4.784 4.480 -0.054 0.000 0.288 98 M C -2.142 174.259 176.300 0.168 0.000 1.097 98 M CA -0.621 54.699 55.300 0.033 0.000 0.928 98 M CB 1.806 34.363 32.600 -0.073 0.000 1.648 98 M HN 0.728 nan 8.290 nan 0.000 0.460 99 Y N 1.831 122.249 120.300 0.196 0.000 2.615 99 Y HA 0.955 5.474 4.550 -0.052 0.000 0.341 99 Y C -0.403 175.698 175.900 0.336 0.000 1.089 99 Y CA -0.356 57.949 58.100 0.342 0.000 1.049 99 Y CB 1.176 39.973 38.460 0.562 0.000 1.296 99 Y HN 0.971 nan 8.280 nan 0.000 0.470 100 G N -0.623 108.599 108.800 0.705 0.000 2.344 100 G HA2 0.453 4.381 3.960 -0.054 0.000 0.282 100 G HA3 0.453 4.381 3.960 -0.054 0.000 0.282 100 G C -1.599 173.620 174.900 0.533 0.000 1.281 100 G CA -0.396 45.057 45.100 0.589 0.000 0.877 100 G HN 1.662 nan 8.290 nan 0.000 0.494 101 c N -1.112 117.728 118.600 0.399 0.000 3.090 101 c HA 0.881 5.419 4.570 -0.054 0.000 0.305 101 c C -1.377 172.865 174.090 0.254 0.000 1.292 101 c CA -1.177 55.365 56.329 0.355 0.000 1.482 101 c CB 1.628 44.321 42.510 0.305 0.000 1.897 101 c HN 0.720 nan 8.230 nan 0.000 0.469 102 D N 1.025 121.527 120.400 0.170 0.000 2.248 102 D HA 0.658 5.265 4.640 -0.054 0.000 0.246 102 D C -0.090 176.198 176.300 -0.021 0.000 1.027 102 D CA -0.073 53.976 54.000 0.081 0.000 0.853 102 D CB 2.116 42.962 40.800 0.077 0.000 1.243 102 D HN 0.883 nan 8.370 nan 0.000 0.462 103 V N -0.914 119.011 119.914 0.018 0.000 2.815 103 V HA 0.977 5.064 4.120 -0.054 0.000 0.314 103 V C 0.628 176.759 176.094 0.062 0.000 1.064 103 V CA -0.766 61.553 62.300 0.032 0.000 0.952 103 V CB 1.529 33.389 31.823 0.061 0.000 1.020 103 V HN 0.467 nan 8.190 nan 0.000 0.439 104 G N 1.105 109.957 108.800 0.087 0.000 2.525 104 G HA2 0.408 4.336 3.960 -0.054 0.000 0.287 104 G HA3 0.408 4.336 3.960 -0.054 0.000 0.287 104 G C 1.003 176.030 174.900 0.213 0.000 1.350 104 G CA 0.047 45.205 45.100 0.095 0.000 1.039 104 G HN 1.526 nan 8.290 nan 0.000 0.513 105 S N -0.633 115.161 115.700 0.155 0.000 2.469 105 S HA -0.154 4.284 4.470 -0.054 0.000 0.238 105 S C 1.391 176.085 174.600 0.158 0.000 0.998 105 S CA 1.711 60.021 58.200 0.183 0.000 0.957 105 S CB -0.213 63.036 63.200 0.081 0.000 0.764 105 S HN 0.652 nan 8.310 nan 0.000 0.514 106 D N -1.040 119.445 120.400 0.142 0.000 2.340 106 D HA -0.064 4.544 4.640 -0.054 0.000 0.220 106 D C 0.044 176.464 176.300 0.200 0.000 1.039 106 D CA -0.274 53.777 54.000 0.085 0.000 0.866 106 D CB -0.907 39.927 40.800 0.056 0.000 0.913 106 D HN 0.416 nan 8.370 nan 0.000 0.523 107 W N 1.065 122.391 121.300 0.042 0.000 4.310 107 W HA -0.272 4.355 4.660 -0.055 0.000 0.320 107 W C -0.133 176.412 176.519 0.044 0.000 1.168 107 W CA -0.301 57.072 57.345 0.046 0.000 0.757 107 W CB -2.518 26.953 29.460 0.019 0.000 2.221 107 W HN 0.124 nan 8.180 nan 0.000 1.517 108 R N 0.007 120.651 120.500 0.240 0.000 2.500 108 R HA 0.394 4.701 4.340 -0.054 0.000 0.277 108 R C 0.413 176.822 176.300 0.183 0.000 1.026 108 R CA -1.247 54.965 56.100 0.186 0.000 1.058 108 R CB 0.386 30.771 30.300 0.142 0.000 1.078 108 R HN -0.174 nan 8.270 nan 0.000 0.509 109 F N 2.225 122.207 119.950 0.054 0.000 2.568 109 F HA -0.198 4.297 4.527 -0.054 0.000 0.394 109 F C 0.590 176.412 175.800 0.037 0.000 1.032 109 F CA 0.550 58.572 58.000 0.037 0.000 1.242 109 F CB 0.415 39.425 39.000 0.017 0.000 0.966 109 F HN 0.418 nan 8.300 nan 0.000 0.560 110 L N 5.234 126.005 121.223 -0.754 0.000 2.588 110 L HA 0.443 4.750 4.340 -0.054 0.000 0.194 110 L C 0.044 176.340 176.870 -0.956 0.000 1.070 110 L CA 0.748 55.223 54.840 -0.608 0.000 0.852 110 L CB -0.210 41.695 42.059 -0.257 0.000 1.199 110 L HN 0.713 nan 8.230 nan 0.000 0.486 111 R N -1.207 118.672 120.500 -1.034 0.000 2.680 111 R HA 0.588 4.895 4.340 -0.054 0.000 0.269 111 R C -1.195 174.842 176.300 -0.439 0.000 1.026 111 R CA -0.232 55.423 56.100 -0.741 0.000 0.889 111 R CB 1.603 31.623 30.300 -0.467 0.000 1.241 111 R HN 0.242 nan 8.270 nan 0.000 0.463 112 G N 1.552 110.266 108.800 -0.143 0.000 2.481 112 G HA2 0.651 4.578 3.960 -0.054 0.000 0.315 112 G HA3 0.651 4.578 3.960 -0.054 0.000 0.315 112 G C -1.877 172.933 174.900 -0.152 0.000 1.231 112 G CA -0.354 44.819 45.100 0.121 0.000 0.968 112 G HN 0.370 nan 8.290 nan 0.000 0.482 113 Y N -0.860 119.601 120.300 0.269 0.000 2.504 113 Y HA 0.599 5.117 4.550 -0.053 0.000 0.344 113 Y C -0.433 175.704 175.900 0.395 0.000 1.023 113 Y CA -0.976 57.283 58.100 0.265 0.000 1.020 113 Y CB 2.845 41.430 38.460 0.209 0.000 1.282 113 Y HN 0.801 nan 8.280 nan 0.000 0.454 114 H N 1.341 120.675 119.070 0.440 0.000 3.277 114 H HA 0.474 4.998 4.556 -0.054 0.000 0.329 114 H C -1.715 173.920 175.328 0.511 0.000 1.034 114 H CA -0.356 55.983 56.048 0.484 0.000 1.530 114 H CB 0.963 30.962 29.762 0.396 0.000 1.837 114 H HN 0.749 nan 8.280 nan 0.000 0.493 115 Q N 3.693 123.583 119.800 0.151 0.000 2.394 115 Q HA 0.349 4.656 4.340 -0.054 0.000 0.273 115 Q C -1.653 174.529 176.000 0.303 0.000 1.089 115 Q CA -1.142 54.835 55.803 0.291 0.000 0.812 115 Q CB 3.283 32.179 28.738 0.264 0.000 1.353 115 Q HN 0.610 nan 8.270 nan 0.000 0.438 116 Y N 0.282 120.754 120.300 0.287 0.000 2.421 116 Y HA 0.691 5.209 4.550 -0.053 0.000 0.339 116 Y C -1.532 174.567 175.900 0.333 0.000 0.996 116 Y CA -0.609 57.684 58.100 0.321 0.000 1.046 116 Y CB 1.681 40.391 38.460 0.415 0.000 1.226 116 Y HN 0.732 nan 8.280 nan 0.000 0.445 117 A N 4.429 127.342 122.820 0.155 0.000 2.413 117 A HA 0.684 4.971 4.320 -0.054 0.000 0.307 117 A C -2.552 175.165 177.584 0.221 0.000 1.087 117 A CA -0.585 51.600 52.037 0.246 0.000 0.750 117 A CB 1.211 20.306 19.000 0.159 0.000 1.296 117 A HN 0.667 nan 8.150 nan 0.000 0.423 118 Y N 1.121 121.506 120.300 0.141 0.000 2.361 118 Y HA 0.401 4.919 4.550 -0.055 0.000 0.337 118 Y C -0.306 175.614 175.900 0.034 0.000 0.965 118 Y CA -1.128 57.005 58.100 0.055 0.000 1.091 118 Y CB 1.207 39.683 38.460 0.028 0.000 1.182 118 Y HN 0.883 nan 8.280 nan 0.000 0.450 119 D N 4.676 124.842 120.400 -0.390 0.000 2.704 119 D HA -0.190 4.417 4.640 -0.054 0.000 0.232 119 D C 1.166 177.386 176.300 -0.133 0.000 1.183 119 D CA 1.966 55.773 54.000 -0.323 0.000 0.647 119 D CB -1.020 39.498 40.800 -0.470 0.000 1.013 119 D HN 1.231 nan 8.370 nan 0.000 0.415 120 G N -0.244 108.527 108.800 -0.048 0.000 2.159 120 G HA2 -0.335 3.592 3.960 -0.054 0.000 0.256 120 G HA3 -0.335 3.592 3.960 -0.054 0.000 0.256 120 G C 0.214 175.130 174.900 0.027 0.000 0.977 120 G CA 0.858 45.951 45.100 -0.011 0.000 0.652 120 G HN 0.766 nan 8.290 nan 0.000 0.531 121 K N -0.209 120.228 120.400 0.062 0.000 2.482 121 K HA 0.601 4.888 4.320 -0.054 0.000 0.257 121 K C -1.246 175.464 176.600 0.183 0.000 0.969 121 K CA -1.150 55.199 56.287 0.103 0.000 0.842 121 K CB 1.641 34.190 32.500 0.083 0.000 1.359 121 K HN -0.130 nan 8.250 nan 0.000 0.441 122 D N 1.363 121.872 120.400 0.182 0.000 2.648 122 D HA -0.108 4.500 4.640 -0.054 0.000 0.229 122 D C -0.239 176.248 176.300 0.312 0.000 1.119 122 D CA 0.709 54.850 54.000 0.235 0.000 0.850 122 D CB 0.190 41.097 40.800 0.177 0.000 1.169 122 D HN 0.594 nan 8.370 nan 0.000 0.489 123 Y N 2.760 123.220 120.300 0.267 0.000 2.740 123 Y HA 0.385 4.903 4.550 -0.055 0.000 0.257 123 Y C 0.212 176.222 175.900 0.183 0.000 1.064 123 Y CA -0.010 58.252 58.100 0.271 0.000 1.351 123 Y CB 0.656 39.363 38.460 0.410 0.000 1.439 123 Y HN 0.432 nan 8.280 nan 0.000 0.488 124 I N 0.780 121.548 120.570 0.330 0.000 2.802 124 I HA 0.680 4.817 4.170 -0.054 0.000 0.298 124 I C -1.788 174.613 176.117 0.472 0.000 1.176 124 I CA -1.024 60.400 61.300 0.206 0.000 1.025 124 I CB 2.073 40.025 38.000 -0.080 0.000 1.243 124 I HN 0.181 nan 8.210 nan 0.000 0.424 125 A N 6.055 129.185 122.820 0.517 0.000 2.515 125 A HA 0.670 4.958 4.320 -0.054 0.000 0.298 125 A C -1.758 176.185 177.584 0.598 0.000 1.059 125 A CA -0.545 51.835 52.037 0.571 0.000 0.698 125 A CB 1.674 20.898 19.000 0.372 0.000 1.289 125 A HN 0.623 nan 8.150 nan 0.000 0.404 126 L N 1.704 123.196 121.223 0.450 0.000 2.367 126 L HA 0.316 4.624 4.340 -0.054 0.000 0.275 126 L C 0.545 177.419 176.870 0.007 0.000 1.129 126 L CA 0.445 55.235 54.840 -0.083 0.000 0.839 126 L CB 0.177 42.100 42.059 -0.225 0.000 1.133 126 L HN 0.726 nan 8.230 nan 0.000 0.453 127 K N 3.131 123.486 120.400 -0.075 0.000 2.149 127 K HA 0.031 4.318 4.320 -0.054 0.000 0.245 127 K C 0.941 177.516 176.600 -0.043 0.000 1.024 127 K CA -0.187 56.090 56.287 -0.017 0.000 0.899 127 K CB 0.493 32.984 32.500 -0.015 0.000 1.038 127 K HN 0.681 nan 8.250 nan 0.000 0.496 128 E N 1.257 121.441 120.200 -0.026 0.000 2.118 128 E HA -0.235 4.082 4.350 -0.054 0.000 0.195 128 E C 1.091 177.676 176.600 -0.026 0.000 0.992 128 E CA 1.734 58.107 56.400 -0.046 0.000 0.804 128 E CB 0.059 29.735 29.700 -0.040 0.000 0.741 128 E HN 0.592 nan 8.360 nan 0.000 0.458 129 D N 0.340 120.724 120.400 -0.027 0.000 2.378 129 D HA -0.182 4.425 4.640 -0.054 0.000 0.222 129 D C 1.109 177.383 176.300 -0.043 0.000 0.980 129 D CA 0.382 54.370 54.000 -0.019 0.000 0.907 129 D CB -0.433 40.355 40.800 -0.020 0.000 0.899 129 D HN 0.368 nan 8.370 nan 0.000 0.527 130 L N -1.572 119.603 121.223 -0.080 0.000 4.001 130 L HA -0.299 4.009 4.340 -0.054 0.000 0.413 130 L C 1.057 177.817 176.870 -0.184 0.000 1.185 130 L CA 0.636 55.395 54.840 -0.134 0.000 0.963 130 L CB -1.650 40.366 42.059 -0.071 0.000 1.976 130 L HN 0.192 nan 8.230 nan 0.000 0.939 131 R N -1.060 119.332 120.500 -0.179 0.000 2.517 131 R HA 0.213 4.520 4.340 -0.054 0.000 0.265 131 R C 0.674 176.872 176.300 -0.169 0.000 0.921 131 R CA 0.757 56.772 56.100 -0.141 0.000 1.054 131 R CB 1.062 31.324 30.300 -0.063 0.000 1.340 131 R HN 0.483 nan 8.270 nan 0.000 0.551 132 S N -1.173 114.378 115.700 -0.250 0.000 2.685 132 S HA 0.582 5.020 4.470 -0.054 0.000 0.282 132 S C -1.480 172.939 174.600 -0.301 0.000 1.159 132 S CA -0.973 57.122 58.200 -0.176 0.000 0.833 132 S CB 1.420 64.614 63.200 -0.010 0.000 1.151 132 S HN 0.181 nan 8.310 nan 0.000 0.485 133 W N 0.091 121.451 121.300 0.100 0.000 2.781 133 W HA 0.616 5.243 4.660 -0.055 0.000 0.345 133 W C -0.591 175.972 176.519 0.074 0.000 1.085 133 W CA -0.580 56.834 57.345 0.114 0.000 1.198 133 W CB 2.193 31.728 29.460 0.125 0.000 1.423 133 W HN 0.588 nan 8.180 nan 0.000 0.532 134 T N 2.499 117.258 114.554 0.341 0.000 2.788 134 T HA 0.577 4.894 4.350 -0.054 0.000 0.296 134 T C -0.241 174.546 174.700 0.145 0.000 1.009 134 T CA -0.443 61.775 62.100 0.198 0.000 0.949 134 T CB 0.534 69.500 68.868 0.163 0.000 0.946 134 T HN 0.478 nan 8.240 nan 0.000 0.453 135 A N 2.358 125.200 122.820 0.037 0.000 2.289 135 A HA 0.714 5.001 4.320 -0.054 0.000 0.298 135 A C 1.382 178.915 177.584 -0.085 0.000 1.208 135 A CA -0.550 51.421 52.037 -0.109 0.000 0.845 135 A CB 0.349 19.225 19.000 -0.206 0.000 1.125 135 A HN 0.947 nan 8.150 nan 0.000 0.517 136 A N 2.348 125.106 122.820 -0.103 0.000 2.016 136 A HA 0.266 4.553 4.320 -0.054 0.000 0.217 136 A C 0.800 178.367 177.584 -0.028 0.000 1.162 136 A CA 1.713 53.737 52.037 -0.022 0.000 0.662 136 A CB -0.308 18.717 19.000 0.042 0.000 0.812 136 A HN 0.920 nan 8.150 nan 0.000 0.450 137 D N -4.419 115.926 120.400 -0.091 0.000 2.895 137 D HA 0.327 4.935 4.640 -0.054 0.000 0.320 137 D C 0.462 176.684 176.300 -0.130 0.000 1.249 137 D CA -0.475 53.494 54.000 -0.051 0.000 0.997 137 D CB -0.116 40.718 40.800 0.057 0.000 1.430 137 D HN -0.146 nan 8.370 nan 0.000 0.558 138 M N 0.447 119.983 119.600 -0.107 0.000 2.200 138 M HA 0.259 4.706 4.480 -0.054 0.000 0.265 138 M C 1.791 177.930 176.300 -0.269 0.000 1.066 138 M CA 2.195 57.397 55.300 -0.164 0.000 1.127 138 M CB -1.017 31.510 32.600 -0.121 0.000 1.379 138 M HN 0.572 nan 8.290 nan 0.000 0.420 139 A N -0.141 122.506 122.820 -0.289 0.000 1.908 139 A HA -0.027 4.260 4.320 -0.054 0.000 0.218 139 A C 2.331 179.674 177.584 -0.401 0.000 1.181 139 A CA 2.162 53.950 52.037 -0.414 0.000 0.627 139 A CB -1.449 17.282 19.000 -0.447 0.000 0.818 139 A HN 0.625 nan 8.150 nan 0.000 0.445 140 A N -1.074 121.439 122.820 -0.512 0.000 2.066 140 A HA -0.113 4.175 4.320 -0.054 0.000 0.218 140 A C 2.018 179.260 177.584 -0.570 0.000 1.157 140 A CA 1.373 52.928 52.037 -0.802 0.000 0.670 140 A CB -0.443 17.887 19.000 -1.117 0.000 0.804 140 A HN 0.677 nan 8.150 nan 0.000 0.453 141 Q N -0.927 118.591 119.800 -0.471 0.000 2.167 141 Q HA -0.115 4.193 4.340 -0.054 0.000 0.202 141 Q C 2.023 177.573 176.000 -0.749 0.000 0.970 141 Q CA 1.776 57.254 55.803 -0.542 0.000 0.855 141 Q CB -0.317 28.190 28.738 -0.385 0.000 0.911 141 Q HN 0.644 nan 8.270 nan 0.000 0.438 142 T N 0.276 114.503 114.554 -0.546 0.000 2.708 142 T HA -0.147 4.170 4.350 -0.054 0.000 0.266 142 T C 1.911 176.361 174.700 -0.418 0.000 1.037 142 T CA 1.763 63.594 62.100 -0.448 0.000 1.146 142 T CB -0.375 68.205 68.868 -0.480 0.000 0.865 142 T HN 0.340 nan 8.240 nan 0.000 0.435 143 T N 1.692 115.969 114.554 -0.463 0.000 2.708 143 T HA -0.105 4.213 4.350 -0.054 0.000 0.266 143 T C 1.946 176.169 174.700 -0.796 0.000 1.037 143 T CA 1.426 63.127 62.100 -0.665 0.000 1.146 143 T CB -0.236 68.180 68.868 -0.754 0.000 0.865 143 T HN 0.415 nan 8.240 nan 0.000 0.435 144 K N 0.439 120.432 120.400 -0.679 0.000 2.034 144 K HA -0.252 4.035 4.320 -0.054 0.000 0.214 144 K C 2.083 178.547 176.600 -0.227 0.000 1.051 144 K CA 2.031 58.020 56.287 -0.497 0.000 0.931 144 K CB -0.280 32.017 32.500 -0.337 0.000 0.715 144 K HN 0.624 nan 8.250 nan 0.000 0.446 145 H N -0.624 118.338 119.070 -0.179 0.000 2.353 145 H HA -0.072 4.452 4.556 -0.054 0.000 0.300 145 H C 2.137 177.414 175.328 -0.085 0.000 1.090 145 H CA 1.116 57.102 56.048 -0.103 0.000 1.327 145 H CB 0.096 29.798 29.762 -0.099 0.000 1.383 145 H HN 0.096 nan 8.280 nan 0.000 0.508 146 K N 0.344 120.737 120.400 -0.011 0.000 2.020 146 K HA -0.182 4.106 4.320 -0.054 0.000 0.212 146 K C 1.715 178.396 176.600 0.135 0.000 1.050 146 K CA 1.488 57.785 56.287 0.016 0.000 0.929 146 K CB -0.234 32.236 32.500 -0.051 0.000 0.714 146 K HN 0.320 nan 8.250 nan 0.000 0.443 147 W N 1.510 122.669 121.300 -0.233 0.000 2.388 147 W HA -0.046 4.581 4.660 -0.055 0.000 0.294 147 W C 1.780 178.246 176.519 -0.087 0.000 1.212 147 W CA 0.758 57.944 57.345 -0.265 0.000 1.271 147 W CB -0.721 28.346 29.460 -0.654 0.000 1.126 147 W HN 0.278 nan 8.180 nan 0.000 0.535 148 E N -0.069 120.235 120.200 0.174 0.000 2.058 148 E HA -0.167 4.150 4.350 -0.054 0.000 0.194 148 E C 2.283 178.825 176.600 -0.097 0.000 0.997 148 E CA 1.673 58.160 56.400 0.145 0.000 0.801 148 E CB -0.518 29.280 29.700 0.164 0.000 0.746 148 E HN 0.133 nan 8.360 nan 0.000 0.450 149 A N 0.819 123.580 122.820 -0.098 0.000 2.066 149 A HA 0.120 4.408 4.320 -0.054 0.000 0.218 149 A C 2.113 179.520 177.584 -0.295 0.000 1.157 149 A CA 1.156 53.068 52.037 -0.209 0.000 0.670 149 A CB -0.092 18.861 19.000 -0.077 0.000 0.804 149 A HN 0.245 nan 8.150 nan 0.000 0.453 150 A N -1.675 121.050 122.820 -0.157 0.000 2.308 150 A HA 0.284 4.571 4.320 -0.054 0.000 0.217 150 A C 0.559 178.155 177.584 0.020 0.000 1.216 150 A CA 0.257 52.264 52.037 -0.050 0.000 0.864 150 A CB -0.502 18.494 19.000 -0.007 0.000 0.902 150 A HN 0.600 nan 8.150 nan 0.000 0.499 151 H N -1.516 117.588 119.070 0.057 0.000 2.770 151 H HA -0.139 4.384 4.556 -0.055 0.000 0.309 151 H C 1.116 176.461 175.328 0.029 0.000 1.206 151 H CA 0.586 56.668 56.048 0.056 0.000 1.147 151 H CB -2.120 27.654 29.762 0.019 0.000 1.422 151 H HN 0.304 nan 8.280 nan 0.000 0.420 152 V N -0.090 119.883 119.914 0.099 0.000 2.407 152 V HA -0.261 3.826 4.120 -0.054 0.000 0.248 152 V C 2.691 178.841 176.094 0.093 0.000 1.055 152 V CA 2.028 64.311 62.300 -0.028 0.000 1.049 152 V CB -0.607 31.006 31.823 -0.349 0.000 0.662 152 V HN 0.707 nan 8.190 nan 0.000 0.455 153 A N 0.079 123.053 122.820 0.256 0.000 1.883 153 A HA -0.262 4.026 4.320 -0.054 0.000 0.217 153 A C 2.129 179.692 177.584 -0.036 0.000 1.186 153 A CA 2.101 54.139 52.037 0.002 0.000 0.624 153 A CB -0.541 18.395 19.000 -0.108 0.000 0.822 153 A HN 0.528 nan 8.150 nan 0.000 0.444 154 E N 0.093 120.309 120.200 0.026 0.000 2.058 154 E HA -0.220 4.097 4.350 -0.054 0.000 0.194 154 E C 2.253 178.837 176.600 -0.027 0.000 0.997 154 E CA 1.867 58.267 56.400 0.001 0.000 0.801 154 E CB -0.366 29.352 29.700 0.030 0.000 0.746 154 E HN 0.795 nan 8.360 nan 0.000 0.450 155 Q N -0.114 119.667 119.800 -0.032 0.000 2.050 155 Q HA -0.095 4.212 4.340 -0.054 0.000 0.202 155 Q C 2.325 178.290 176.000 -0.059 0.000 0.980 155 Q CA 1.125 56.895 55.803 -0.056 0.000 0.840 155 Q CB -0.215 28.467 28.738 -0.094 0.000 0.898 155 Q HN 0.252 nan 8.270 nan 0.000 0.424 156 L N 0.387 121.552 121.223 -0.097 0.000 2.093 156 L HA -0.164 4.144 4.340 -0.054 0.000 0.208 156 L C 2.700 179.576 176.870 0.009 0.000 1.085 156 L CA 0.988 55.779 54.840 -0.082 0.000 0.755 156 L CB -0.311 41.641 42.059 -0.179 0.000 0.904 156 L HN 0.197 nan 8.230 nan 0.000 0.435 157 R N 0.207 120.680 120.500 -0.045 0.000 2.081 157 R HA -0.196 4.111 4.340 -0.054 0.000 0.235 157 R C 2.215 178.468 176.300 -0.078 0.000 1.131 157 R CA 1.528 57.586 56.100 -0.070 0.000 0.960 157 R CB -0.199 30.044 30.300 -0.097 0.000 0.856 157 R HN 0.363 nan 8.270 nan 0.000 0.436 158 A N -0.054 122.744 122.820 -0.037 0.000 1.930 158 A HA -0.198 4.090 4.320 -0.054 0.000 0.217 158 A C 1.959 179.556 177.584 0.022 0.000 1.175 158 A CA 1.154 53.174 52.037 -0.029 0.000 0.627 158 A CB -0.732 18.262 19.000 -0.010 0.000 0.815 158 A HN 0.608 nan 8.150 nan 0.000 0.443 159 Y N 0.560 120.833 120.300 -0.045 0.000 2.133 159 Y HA -0.121 4.396 4.550 -0.055 0.000 0.287 159 Y C 1.887 177.818 175.900 0.051 0.000 1.134 159 Y CA 1.916 60.020 58.100 0.007 0.000 1.133 159 Y CB -0.337 38.109 38.460 -0.024 0.000 0.987 159 Y HN 0.185 nan 8.280 nan 0.000 0.502 160 L N 0.051 121.281 121.223 0.013 0.000 2.141 160 L HA -0.163 4.145 4.340 -0.054 0.000 0.209 160 L C 2.133 178.967 176.870 -0.060 0.000 1.094 160 L CA 1.685 56.533 54.840 0.014 0.000 0.763 160 L CB -0.417 41.763 42.059 0.201 0.000 0.908 160 L HN 0.300 nan 8.230 nan 0.000 0.437 161 E N -0.731 119.300 120.200 -0.281 0.000 2.340 161 E HA 0.011 4.328 4.350 -0.054 0.000 0.194 161 E C 1.727 178.181 176.600 -0.243 0.000 0.996 161 E CA 0.536 56.589 56.400 -0.579 0.000 0.869 161 E CB 0.252 29.477 29.700 -0.792 0.000 0.835 161 E HN 0.508 nan 8.360 nan 0.000 0.493 162 G N 0.371 109.082 108.800 -0.149 0.000 2.508 162 G HA2 -0.134 3.794 3.960 -0.054 0.000 0.217 162 G HA3 -0.134 3.794 3.960 -0.054 0.000 0.217 162 G C 1.362 176.238 174.900 -0.041 0.000 2.004 162 G CA 0.610 45.667 45.100 -0.072 0.000 0.750 162 G HN 0.188 nan 8.290 nan 0.000 0.730 163 T N -0.405 114.142 114.554 -0.012 0.000 2.737 163 T HA -0.257 4.060 4.350 -0.054 0.000 0.269 163 T C 2.338 177.074 174.700 0.059 0.000 1.040 163 T CA 2.492 64.653 62.100 0.103 0.000 1.142 163 T CB -0.937 68.094 68.868 0.271 0.000 0.861 163 T HN 0.343 nan 8.240 nan 0.000 0.456 164 c N 1.351 119.759 118.600 -0.320 0.000 2.413 164 c HA -0.050 4.487 4.570 -0.054 0.000 0.276 164 c C 2.905 177.015 174.090 0.034 0.000 1.236 164 c CA 1.464 57.652 56.329 -0.234 0.000 1.735 164 c CB -1.489 40.796 42.510 -0.375 0.000 2.031 164 c HN 0.664 nan 8.230 nan 0.000 0.474 165 V N -0.179 119.753 119.914 0.031 0.000 2.427 165 V HA -0.149 3.938 4.120 -0.054 0.000 0.248 165 V C 2.168 178.257 176.094 -0.007 0.000 1.051 165 V CA 2.479 64.812 62.300 0.056 0.000 1.048 165 V CB -1.158 30.738 31.823 0.122 0.000 0.666 165 V HN 0.639 nan 8.190 nan 0.000 0.456 166 E N -0.105 120.078 120.200 -0.028 0.000 2.031 166 E HA -0.189 4.129 4.350 -0.054 0.000 0.193 166 E C 1.850 178.282 176.600 -0.279 0.000 0.994 166 E CA 2.067 58.381 56.400 -0.143 0.000 0.800 166 E CB -0.354 29.241 29.700 -0.176 0.000 0.752 166 E HN 0.777 nan 8.360 nan 0.000 0.447 167 W N 0.779 121.956 121.300 -0.205 0.000 2.358 167 W HA -0.153 4.473 4.660 -0.057 0.000 0.303 167 W C 2.208 178.339 176.519 -0.646 0.000 1.208 167 W CA 0.306 57.384 57.345 -0.445 0.000 1.274 167 W CB -0.573 28.708 29.460 -0.298 0.000 1.138 167 W HN 0.130 nan 8.180 nan 0.000 0.515 168 L N 1.312 122.466 121.223 -0.115 0.000 1.990 168 L HA -0.229 4.078 4.340 -0.054 0.000 0.213 168 L C 2.343 179.010 176.870 -0.339 0.000 1.072 168 L CA 1.956 56.709 54.840 -0.145 0.000 0.755 168 L CB -1.088 40.927 42.059 -0.073 0.000 0.889 168 L HN -0.026 nan 8.230 nan 0.000 0.432 169 R N -0.789 119.511 120.500 -0.332 0.000 2.096 169 R HA -0.236 4.072 4.340 -0.054 0.000 0.240 169 R C 2.462 178.599 176.300 -0.272 0.000 1.139 169 R CA 1.970 57.862 56.100 -0.345 0.000 0.952 169 R CB -0.598 29.666 30.300 -0.061 0.000 0.854 169 R HN 0.444 nan 8.270 nan 0.000 0.436 170 R N 0.184 120.502 120.500 -0.303 0.000 2.073 170 R HA -0.184 4.123 4.340 -0.054 0.000 0.234 170 R C 1.962 178.166 176.300 -0.159 0.000 1.134 170 R CA 1.660 57.597 56.100 -0.271 0.000 0.952 170 R CB -0.260 29.775 30.300 -0.442 0.000 0.850 170 R HN 0.205 nan 8.270 nan 0.000 0.433 171 Y N 1.013 121.216 120.300 -0.161 0.000 2.181 171 Y HA -0.166 4.354 4.550 -0.050 0.000 0.288 171 Y C 2.213 177.769 175.900 -0.575 0.000 1.146 171 Y CA 0.859 58.776 58.100 -0.306 0.000 1.164 171 Y CB -0.727 37.545 38.460 -0.313 0.000 0.982 171 Y HN 0.054 nan 8.280 nan 0.000 0.515 172 L N 0.108 121.095 121.223 -0.395 0.000 2.042 172 L HA -0.230 4.078 4.340 -0.054 0.000 0.210 172 L C 2.390 179.096 176.870 -0.274 0.000 1.076 172 L CA 2.041 56.579 54.840 -0.503 0.000 0.749 172 L CB -0.573 40.955 42.059 -0.885 0.000 0.893 172 L HN 0.358 nan 8.230 nan 0.000 0.432 173 E N -0.258 119.864 120.200 -0.129 0.000 2.076 173 E HA -0.164 4.153 4.350 -0.054 0.000 0.190 173 E C 1.621 178.188 176.600 -0.054 0.000 0.979 173 E CA 1.235 57.629 56.400 -0.010 0.000 0.807 173 E CB -0.465 29.275 29.700 0.067 0.000 0.761 173 E HN 0.583 nan 8.360 nan 0.000 0.454 174 N N 0.912 119.575 118.700 -0.061 0.000 2.166 174 N HA -0.072 4.636 4.740 -0.054 0.000 0.186 174 N C 1.459 176.941 175.510 -0.046 0.000 1.019 174 N CA 0.889 53.941 53.050 0.004 0.000 0.856 174 N CB -0.041 38.516 38.487 0.116 0.000 0.993 174 N HN 0.231 nan 8.380 nan 0.000 0.426 175 G N 0.882 109.477 108.800 -0.342 0.000 3.702 175 G HA2 0.007 3.935 3.960 -0.054 0.000 0.288 175 G HA3 0.007 3.935 3.960 -0.054 0.000 0.288 175 G C 0.938 175.580 174.900 -0.430 0.000 1.193 175 G CA -0.388 44.330 45.100 -0.636 0.000 0.952 175 G HN 0.158 nan 8.290 nan 0.000 0.544 176 K N 1.540 121.815 120.400 -0.208 0.000 2.059 176 K HA -0.240 4.048 4.320 -0.054 0.000 0.212 176 K C 2.151 178.707 176.600 -0.073 0.000 1.050 176 K CA 2.107 58.331 56.287 -0.106 0.000 0.927 176 K CB -0.117 32.367 32.500 -0.027 0.000 0.714 176 K HN 0.497 nan 8.250 nan 0.000 0.447 177 E N -0.875 119.294 120.200 -0.052 0.000 2.347 177 E HA -0.089 4.228 4.350 -0.054 0.000 0.196 177 E C 1.189 177.771 176.600 -0.030 0.000 1.008 177 E CA 1.332 57.722 56.400 -0.017 0.000 0.852 177 E CB 0.089 29.795 29.700 0.009 0.000 0.783 177 E HN 0.255 nan 8.360 nan 0.000 0.505 178 T N 1.074 115.584 114.554 -0.074 0.000 2.925 178 T HA 0.125 4.443 4.350 -0.054 0.000 0.245 178 T C 1.813 176.426 174.700 -0.146 0.000 1.025 178 T CA 0.606 62.652 62.100 -0.089 0.000 1.149 178 T CB -0.027 68.857 68.868 0.027 0.000 0.866 178 T HN 0.081 nan 8.240 nan 0.000 0.437 179 L N 0.636 121.742 121.223 -0.195 0.000 2.209 179 L HA 0.148 4.456 4.340 -0.054 0.000 0.207 179 L C 2.151 179.061 176.870 0.067 0.000 1.094 179 L CA 0.958 55.738 54.840 -0.099 0.000 0.790 179 L CB -0.337 41.530 42.059 -0.320 0.000 0.932 179 L HN 0.196 nan 8.230 nan 0.000 0.447 180 Q N 0.783 120.601 119.800 0.030 0.000 2.222 180 Q HA 0.077 4.385 4.340 -0.054 0.000 0.206 180 Q C 0.182 176.275 176.000 0.155 0.000 0.877 180 Q CA -0.200 55.683 55.803 0.133 0.000 0.958 180 Q CB 0.323 29.126 28.738 0.108 0.000 1.075 180 Q HN 0.428 nan 8.270 nan 0.000 0.483 181 R N 0.411 121.002 120.500 0.150 0.000 2.500 181 R HA 0.410 4.717 4.340 -0.054 0.000 0.277 181 R C -0.508 175.956 176.300 0.273 0.000 1.026 181 R CA -0.257 55.939 56.100 0.159 0.000 1.058 181 R CB 0.912 31.265 30.300 0.090 0.000 1.078 181 R HN -0.155 nan 8.270 nan 0.000 0.509 182 T N -0.541 114.162 114.554 0.248 0.000 2.840 182 T HA 0.284 4.601 4.350 -0.054 0.000 0.287 182 T C -1.085 173.785 174.700 0.283 0.000 0.991 182 T CA -1.049 61.240 62.100 0.316 0.000 0.964 182 T CB 1.497 70.513 68.868 0.246 0.000 0.954 182 T HN 0.534 nan 8.240 nan 0.000 0.438 183 D N 2.966 123.576 120.400 0.351 0.000 2.454 183 D HA 0.527 5.134 4.640 -0.054 0.000 0.225 183 D C 0.469 176.892 176.300 0.205 0.000 1.081 183 D CA -0.184 53.968 54.000 0.254 0.000 0.864 183 D CB 1.258 42.209 40.800 0.252 0.000 1.040 183 D HN 0.934 nan 8.370 nan 0.000 0.517 184 A N 4.240 127.142 122.820 0.137 0.000 2.531 184 A HA 0.318 4.606 4.320 -0.054 0.000 0.236 184 A C -1.972 175.608 177.584 -0.006 0.000 1.062 184 A CA -0.781 51.275 52.037 0.032 0.000 0.760 184 A CB -0.223 18.821 19.000 0.073 0.000 0.995 184 A HN 0.322 nan 8.150 nan 0.000 0.501 185 P HA 0.119 nan 4.420 nan 0.000 0.268 185 P C -0.845 176.510 177.300 0.093 0.000 1.205 185 P CA 0.110 63.240 63.100 0.050 0.000 0.771 185 P CB 0.449 32.078 31.700 -0.119 0.000 0.858 186 K N 1.704 122.199 120.400 0.158 0.000 2.258 186 K HA 0.368 4.656 4.320 -0.054 0.000 0.284 186 K C 0.565 177.289 176.600 0.208 0.000 1.051 186 K CA -0.287 56.087 56.287 0.145 0.000 0.923 186 K CB 0.566 33.141 32.500 0.125 0.000 1.046 186 K HN 0.506 nan 8.250 nan 0.000 0.474 187 T N 0.070 114.735 114.554 0.186 0.000 2.912 187 T HA 0.530 4.847 4.350 -0.054 0.000 0.288 187 T C -0.462 174.421 174.700 0.305 0.000 1.030 187 T CA -0.884 61.346 62.100 0.215 0.000 1.020 187 T CB 1.629 70.557 68.868 0.101 0.000 1.056 187 T HN 0.845 nan 8.240 nan 0.000 0.480 188 H N 0.533 119.717 119.070 0.190 0.000 2.917 188 H HA 0.503 5.025 4.556 -0.057 0.000 0.299 188 H C -2.083 173.432 175.328 0.311 0.000 1.418 188 H CA -1.149 55.015 56.048 0.193 0.000 1.138 188 H CB 1.412 31.256 29.762 0.137 0.000 1.830 188 H HN 0.805 nan 8.280 nan 0.000 0.514 189 M N 2.095 121.885 119.600 0.317 0.000 2.465 189 M HA 0.398 4.846 4.480 -0.054 0.000 0.316 189 M C -0.802 175.822 176.300 0.540 0.000 1.121 189 M CA -0.534 55.004 55.300 0.396 0.000 0.934 189 M CB 2.121 35.062 32.600 0.567 0.000 1.692 189 M HN 0.877 nan 8.290 nan 0.000 0.444 190 T N -0.443 114.344 114.554 0.389 0.000 2.918 190 T HA 0.485 4.803 4.350 -0.054 0.000 0.286 190 T C -0.915 173.783 174.700 -0.002 0.000 1.026 190 T CA -0.654 61.625 62.100 0.299 0.000 1.031 190 T CB 1.457 70.484 68.868 0.264 0.000 1.046 190 T HN 0.729 nan 8.240 nan 0.000 0.479 191 H N 0.969 119.886 119.070 -0.255 0.000 2.609 191 H HA 0.441 4.964 4.556 -0.055 0.000 0.344 191 H C -1.693 173.527 175.328 -0.182 0.000 1.040 191 H CA -0.390 55.343 56.048 -0.524 0.000 1.216 191 H CB 1.519 30.604 29.762 -1.129 0.000 1.529 191 H HN 0.979 nan 8.280 nan 0.000 0.519 192 H N 2.824 121.656 119.070 -0.397 0.000 2.771 192 H HA 0.553 5.077 4.556 -0.053 0.000 0.361 192 H C -1.400 173.765 175.328 -0.272 0.000 1.108 192 H CA -0.325 55.601 56.048 -0.203 0.000 1.201 192 H CB 1.446 31.113 29.762 -0.158 0.000 1.681 192 H HN 0.732 nan 8.280 nan 0.000 0.534 193 A N 4.351 126.749 122.820 -0.703 0.000 2.347 193 A HA 0.316 4.603 4.320 -0.054 0.000 0.287 193 A C 0.642 177.917 177.584 -0.515 0.000 1.199 193 A CA -0.353 51.388 52.037 -0.494 0.000 0.851 193 A CB 0.141 18.971 19.000 -0.284 0.000 1.118 193 A HN 0.667 nan 8.150 nan 0.000 0.525 194 V N 2.492 122.233 119.914 -0.288 0.000 2.591 194 V HA 0.004 4.091 4.120 -0.054 0.000 0.249 194 V C 1.276 177.301 176.094 -0.115 0.000 1.053 194 V CA 2.042 64.249 62.300 -0.155 0.000 1.068 194 V CB -0.838 30.895 31.823 -0.149 0.000 0.689 194 V HN 1.132 nan 8.190 nan 0.000 0.462 195 S N -1.440 114.183 115.700 -0.127 0.000 2.714 195 S HA 0.107 4.544 4.470 -0.054 0.000 0.280 195 S C 0.519 175.115 174.600 -0.006 0.000 1.200 195 S CA 0.006 58.191 58.200 -0.025 0.000 0.900 195 S CB 0.743 64.001 63.200 0.097 0.000 1.235 195 S HN 0.327 nan 8.310 nan 0.000 0.512 196 D N 0.620 121.071 120.400 0.085 0.000 2.263 196 D HA -0.213 4.394 4.640 -0.054 0.000 0.208 196 D C 1.037 177.408 176.300 0.119 0.000 0.971 196 D CA 1.773 55.820 54.000 0.079 0.000 0.867 196 D CB -0.529 40.312 40.800 0.068 0.000 0.929 196 D HN 0.841 nan 8.370 nan 0.000 0.492 197 H N -1.238 117.807 119.070 -0.042 0.000 3.078 197 H HA 0.474 4.998 4.556 -0.054 0.000 0.263 197 H C -0.406 174.891 175.328 -0.052 0.000 1.177 197 H CA -0.462 55.565 56.048 -0.036 0.000 1.128 197 H CB 0.346 30.092 29.762 -0.026 0.000 1.623 197 H HN 0.074 nan 8.280 nan 0.000 0.592 198 E N 0.501 120.439 120.200 -0.437 0.000 2.343 198 E HA 0.706 5.023 4.350 -0.054 0.000 0.278 198 E C -1.498 174.910 176.600 -0.320 0.000 0.910 198 E CA -0.917 55.231 56.400 -0.419 0.000 0.757 198 E CB 2.909 32.281 29.700 -0.546 0.000 1.218 198 E HN 0.389 nan 8.360 nan 0.000 0.435 199 A N 1.475 124.084 122.820 -0.351 0.000 2.498 199 A HA 0.688 4.975 4.320 -0.054 0.000 0.298 199 A C -0.802 176.471 177.584 -0.518 0.000 1.075 199 A CA -0.625 51.135 52.037 -0.461 0.000 0.714 199 A CB 1.928 20.558 19.000 -0.616 0.000 1.299 199 A HN 0.408 nan 8.150 nan 0.000 0.407 200 T N 2.232 116.489 114.554 -0.494 0.000 2.767 200 T HA 0.505 4.823 4.350 -0.054 0.000 0.288 200 T C -0.318 174.042 174.700 -0.568 0.000 0.963 200 T CA 0.080 61.907 62.100 -0.454 0.000 1.019 200 T CB 0.067 68.766 68.868 -0.281 0.000 0.923 200 T HN 0.403 nan 8.240 nan 0.000 0.468 201 L N 4.027 124.892 121.223 -0.597 0.000 2.272 201 L HA 0.551 4.858 4.340 -0.054 0.000 0.289 201 L C 0.464 177.196 176.870 -0.230 0.000 1.032 201 L CA -0.654 53.911 54.840 -0.457 0.000 0.810 201 L CB 1.128 42.839 42.059 -0.580 0.000 1.205 201 L HN 0.409 nan 8.230 nan 0.000 0.422 202 R N 3.075 123.561 120.500 -0.024 0.000 2.393 202 R HA 0.401 4.708 4.340 -0.054 0.000 0.315 202 R C -1.220 175.186 176.300 0.176 0.000 0.952 202 R CA -0.452 55.654 56.100 0.009 0.000 0.842 202 R CB 1.560 31.668 30.300 -0.319 0.000 1.163 202 R HN 0.681 nan 8.270 nan 0.000 0.450 203 c N 6.466 125.233 118.600 0.277 0.000 2.285 203 c HA 0.523 5.060 4.570 -0.054 0.000 0.335 203 c C -0.918 173.157 174.090 -0.025 0.000 1.267 203 c CA -0.580 55.809 56.329 0.100 0.000 1.762 203 c CB -0.550 41.852 42.510 -0.179 0.000 2.365 203 c HN 0.892 nan 8.230 nan 0.000 0.527 204 W N 4.240 125.488 121.300 -0.087 0.000 2.520 204 W HA 0.620 5.246 4.660 -0.056 0.000 0.323 204 W C -0.071 176.480 176.519 0.053 0.000 1.062 204 W CA -0.378 56.955 57.345 -0.020 0.000 1.215 204 W CB 1.551 30.855 29.460 -0.261 0.000 1.340 204 W HN 0.905 nan 8.180 nan 0.000 0.516 205 A N 4.577 127.654 122.820 0.429 0.000 2.319 205 A HA 0.891 5.178 4.320 -0.054 0.000 0.310 205 A C -1.423 176.537 177.584 0.626 0.000 1.152 205 A CA -0.554 51.709 52.037 0.377 0.000 0.783 205 A CB 0.650 19.708 19.000 0.097 0.000 1.184 205 A HN 0.691 nan 8.150 nan 0.000 0.474 206 L N 1.133 122.673 121.223 0.529 0.000 2.350 206 L HA 0.619 4.926 4.340 -0.054 0.000 0.260 206 L C 0.927 177.978 176.870 0.301 0.000 1.015 206 L CA -0.769 54.314 54.840 0.406 0.000 0.821 206 L CB 2.081 44.312 42.059 0.286 0.000 1.370 206 L HN 0.909 nan 8.230 nan 0.000 0.416 207 S N 1.183 116.951 115.700 0.113 0.000 3.641 207 S HA -0.209 4.229 4.470 -0.054 0.000 0.346 207 S C -0.304 174.373 174.600 0.129 0.000 1.074 207 S CA 0.812 59.047 58.200 0.059 0.000 1.026 207 S CB -1.212 62.033 63.200 0.075 0.000 0.908 207 S HN 0.490 nan 8.310 nan 0.000 0.479 208 F N -0.420 119.611 119.950 0.135 0.000 2.440 208 F HA 0.841 5.348 4.527 -0.032 0.000 0.328 208 F C -0.540 175.477 175.800 0.362 0.000 1.070 208 F CA -1.361 56.698 58.000 0.098 0.000 1.011 208 F CB 0.680 39.566 39.000 -0.190 0.000 1.226 208 F HN 0.134 nan 8.300 nan 0.000 0.491 209 Y N 2.578 123.155 120.300 0.462 0.000 2.436 209 Y HA 0.442 4.965 4.550 -0.045 0.000 0.327 209 Y C -2.859 173.352 175.900 0.519 0.000 1.138 209 Y CA -2.245 56.148 58.100 0.488 0.000 1.042 209 Y CB 2.281 40.938 38.460 0.329 0.000 1.302 209 Y HN 0.530 nan 8.280 nan 0.000 0.439 210 P HA 0.177 nan 4.420 nan 0.000 0.286 210 P C -0.083 177.158 177.300 -0.099 0.000 1.293 210 P CA 0.465 63.149 63.100 -0.693 0.000 0.770 210 P CB 0.885 32.233 31.700 -0.586 0.000 1.206 211 A N -0.917 121.613 122.820 -0.484 0.000 2.015 211 A HA -0.108 4.179 4.320 -0.054 0.000 0.219 211 A C 1.144 178.701 177.584 -0.044 0.000 1.163 211 A CA 0.958 52.668 52.037 -0.544 0.000 0.646 211 A CB -1.167 17.054 19.000 -1.298 0.000 0.806 211 A HN 0.605 nan 8.150 nan 0.000 0.448 212 E N 0.046 120.165 120.200 -0.136 0.000 2.498 212 E HA 0.328 4.646 4.350 -0.054 0.000 0.252 212 E C -0.539 176.014 176.600 -0.080 0.000 1.025 212 E CA 0.504 56.830 56.400 -0.124 0.000 0.938 212 E CB -0.172 29.416 29.700 -0.187 0.000 0.947 212 E HN 0.425 nan 8.360 nan 0.000 0.478 213 I N 3.179 123.708 120.570 -0.068 0.000 2.908 213 I HA 0.357 4.494 4.170 -0.054 0.000 0.300 213 I C -1.361 174.696 176.117 -0.101 0.000 1.385 213 I CA -0.402 60.833 61.300 -0.108 0.000 1.004 213 I CB 2.318 40.125 38.000 -0.322 0.000 1.309 213 I HN 0.453 nan 8.210 nan 0.000 0.449 214 T N 6.645 121.140 114.554 -0.099 0.000 2.840 214 T HA 0.613 4.930 4.350 -0.054 0.000 0.287 214 T C -1.101 173.552 174.700 -0.078 0.000 0.991 214 T CA -0.348 61.707 62.100 -0.076 0.000 0.964 214 T CB 1.329 70.162 68.868 -0.059 0.000 0.954 214 T HN 0.203 nan 8.240 nan 0.000 0.438 215 L N 4.126 125.307 121.223 -0.070 0.000 2.343 215 L HA 0.694 5.001 4.340 -0.054 0.000 0.278 215 L C 0.324 177.167 176.870 -0.045 0.000 0.996 215 L CA -0.161 54.633 54.840 -0.078 0.000 0.831 215 L CB 1.701 43.714 42.059 -0.076 0.000 1.232 215 L HN 0.906 nan 8.230 nan 0.000 0.413 216 T N -1.415 113.110 114.554 -0.049 0.000 2.896 216 T HA 0.659 4.977 4.350 -0.054 0.000 0.297 216 T C -1.166 173.561 174.700 0.045 0.000 1.108 216 T CA -0.769 61.351 62.100 0.032 0.000 1.004 216 T CB 1.187 70.073 68.868 0.030 0.000 1.159 216 T HN 0.289 nan 8.240 nan 0.000 0.499 217 W N 0.732 122.126 121.300 0.157 0.000 2.606 217 W HA 0.637 5.264 4.660 -0.054 0.000 0.332 217 W C 0.067 176.708 176.519 0.203 0.000 1.052 217 W CA -0.561 56.918 57.345 0.223 0.000 1.223 217 W CB 2.063 31.637 29.460 0.190 0.000 1.383 217 W HN 0.707 nan 8.180 nan 0.000 0.524 218 Q N 1.934 122.057 119.800 0.538 0.000 2.351 218 Q HA 0.567 4.874 4.340 -0.054 0.000 0.273 218 Q C -0.789 175.349 176.000 0.231 0.000 1.077 218 Q CA -1.323 54.664 55.803 0.306 0.000 0.843 218 Q CB 2.870 31.738 28.738 0.217 0.000 1.367 218 Q HN 0.351 nan 8.270 nan 0.000 0.449 219 R N 1.346 121.847 120.500 0.002 0.000 2.439 219 R HA 0.160 4.467 4.340 -0.054 0.000 0.310 219 R C -1.086 175.132 176.300 -0.137 0.000 0.955 219 R CA -0.244 55.687 56.100 -0.280 0.000 0.853 219 R CB 0.706 30.692 30.300 -0.523 0.000 1.171 219 R HN 0.645 nan 8.270 nan 0.000 0.449 220 D N 3.655 123.992 120.400 -0.104 0.000 2.701 220 D HA -0.200 4.408 4.640 -0.054 0.000 0.235 220 D C 0.792 177.092 176.300 -0.001 0.000 1.155 220 D CA 2.024 56.003 54.000 -0.036 0.000 0.649 220 D CB -0.961 39.809 40.800 -0.049 0.000 1.050 220 D HN 1.071 nan 8.370 nan 0.000 0.425 221 G N -0.681 108.139 108.800 0.034 0.000 2.184 221 G HA2 -0.347 3.581 3.960 -0.054 0.000 0.264 221 G HA3 -0.347 3.581 3.960 -0.054 0.000 0.264 221 G C 0.049 174.951 174.900 0.002 0.000 0.975 221 G CA 0.524 45.644 45.100 0.034 0.000 0.642 221 G HN 0.516 nan 8.290 nan 0.000 0.536 222 E N 1.215 121.415 120.200 -0.001 0.000 2.216 222 E HA 0.354 4.671 4.350 -0.054 0.000 0.279 222 E C -0.726 175.881 176.600 0.012 0.000 0.997 222 E CA -0.917 55.479 56.400 -0.006 0.000 0.817 222 E CB 0.973 30.666 29.700 -0.013 0.000 1.096 222 E HN 0.216 nan 8.360 nan 0.000 0.393 223 D N 2.758 123.161 120.400 0.005 0.000 2.493 223 D HA -0.043 4.565 4.640 -0.054 0.000 0.240 223 D C 0.325 176.659 176.300 0.056 0.000 1.142 223 D CA 0.500 54.515 54.000 0.024 0.000 0.872 223 D CB 0.737 41.539 40.800 0.003 0.000 1.173 223 D HN 0.275 nan 8.370 nan 0.000 0.467 224 Q N 1.516 121.381 119.800 0.108 0.000 2.225 224 Q HA 0.067 4.374 4.340 -0.054 0.000 0.259 224 Q C 1.180 177.243 176.000 0.106 0.000 0.872 224 Q CA -0.058 55.819 55.803 0.124 0.000 1.042 224 Q CB 0.260 29.122 28.738 0.207 0.000 1.142 224 Q HN 0.427 nan 8.270 nan 0.000 0.463 225 T N 0.336 114.934 114.554 0.074 0.000 2.665 225 T HA -0.209 4.108 4.350 -0.054 0.000 0.268 225 T C 1.574 176.301 174.700 0.044 0.000 1.035 225 T CA 1.365 63.499 62.100 0.057 0.000 1.151 225 T CB 0.087 68.973 68.868 0.031 0.000 0.862 225 T HN 0.394 nan 8.240 nan 0.000 0.438 226 Q N 0.434 120.254 119.800 0.034 0.000 2.488 226 Q HA -0.004 4.303 4.340 -0.054 0.000 0.211 226 Q C 0.715 176.729 176.000 0.023 0.000 0.967 226 Q CA 0.609 56.425 55.803 0.023 0.000 0.926 226 Q CB 0.253 29.001 28.738 0.016 0.000 0.992 226 Q HN 0.518 nan 8.270 nan 0.000 0.506 227 D N -0.042 120.380 120.400 0.036 0.000 2.535 227 D HA 0.093 4.701 4.640 -0.054 0.000 0.229 227 D C -0.532 175.778 176.300 0.016 0.000 1.238 227 D CA 0.178 54.192 54.000 0.023 0.000 0.824 227 D CB 1.054 41.871 40.800 0.029 0.000 1.045 227 D HN -0.033 nan 8.370 nan 0.000 0.500 228 T N 0.858 115.438 114.554 0.044 0.000 2.794 228 T HA 0.172 4.489 4.350 -0.054 0.000 0.280 228 T C 0.023 174.754 174.700 0.052 0.000 0.987 228 T CA -0.484 61.656 62.100 0.066 0.000 0.993 228 T CB 2.551 71.521 68.868 0.170 0.000 0.939 228 T HN -0.047 nan 8.240 nan 0.000 0.449 229 E N 3.015 123.253 120.200 0.064 0.000 2.105 229 E HA 0.329 4.646 4.350 -0.054 0.000 0.285 229 E C -1.231 175.389 176.600 0.034 0.000 1.055 229 E CA -0.597 55.844 56.400 0.069 0.000 0.843 229 E CB 0.374 30.168 29.700 0.157 0.000 1.067 229 E HN 0.280 nan 8.360 nan 0.000 0.398 230 L N 6.477 127.641 121.223 -0.098 0.000 2.325 230 L HA 0.316 4.623 4.340 -0.054 0.000 0.281 230 L C -0.797 175.844 176.870 -0.382 0.000 1.004 230 L CA -0.869 53.855 54.840 -0.193 0.000 0.823 230 L CB 1.616 43.624 42.059 -0.085 0.000 1.236 230 L HN 0.386 nan 8.230 nan 0.000 0.415 231 V N 1.714 121.224 119.914 -0.673 0.000 2.743 231 V HA 0.530 4.618 4.120 -0.054 0.000 0.301 231 V C 0.247 176.129 176.094 -0.354 0.000 1.057 231 V CA -0.840 61.078 62.300 -0.635 0.000 1.006 231 V CB 1.382 32.583 31.823 -1.036 0.000 1.024 231 V HN 0.916 nan 8.190 nan 0.000 0.473 232 E N 2.174 122.233 120.200 -0.234 0.000 2.442 232 E HA 0.052 4.369 4.350 -0.054 0.000 0.262 232 E C -0.043 176.502 176.600 -0.093 0.000 1.004 232 E CA -0.221 56.099 56.400 -0.134 0.000 0.928 232 E CB 0.512 30.154 29.700 -0.096 0.000 0.937 232 E HN 0.884 nan 8.360 nan 0.000 0.446 233 T N 5.296 119.834 114.554 -0.026 0.000 2.908 233 T HA 0.036 4.353 4.350 -0.054 0.000 0.301 233 T C 0.035 174.793 174.700 0.096 0.000 1.019 233 T CA 0.311 62.455 62.100 0.074 0.000 1.152 233 T CB 0.042 68.963 68.868 0.089 0.000 0.966 233 T HN 0.468 nan 8.240 nan 0.000 0.540 234 R N 3.436 124.033 120.500 0.163 0.000 2.686 234 R HA 0.541 4.848 4.340 -0.054 0.000 0.283 234 R C -3.296 173.119 176.300 0.192 0.000 0.978 234 R CA -2.452 53.739 56.100 0.152 0.000 0.897 234 R CB 1.575 31.924 30.300 0.082 0.000 1.192 234 R HN 0.269 nan 8.270 nan 0.000 0.457 235 P HA 0.074 nan 4.420 nan 0.000 0.276 235 P C 0.117 177.335 177.300 -0.137 0.000 1.235 235 P CA -0.087 62.933 63.100 -0.132 0.000 0.772 235 P CB 1.627 33.272 31.700 -0.093 0.000 0.871 236 A N 3.404 126.086 122.820 -0.231 0.000 2.066 236 A HA 0.223 4.511 4.320 -0.054 0.000 0.218 236 A C 1.728 179.242 177.584 -0.117 0.000 1.157 236 A CA 1.456 53.414 52.037 -0.131 0.000 0.670 236 A CB -1.247 17.672 19.000 -0.135 0.000 0.804 236 A HN 0.706 nan 8.150 nan 0.000 0.453 237 G N -0.136 108.569 108.800 -0.158 0.000 2.213 237 G HA2 -0.270 3.658 3.960 -0.054 0.000 0.226 237 G HA3 -0.270 3.658 3.960 -0.054 0.000 0.226 237 G C 0.381 175.212 174.900 -0.114 0.000 0.992 237 G CA 0.815 45.847 45.100 -0.114 0.000 0.632 237 G HN 0.876 nan 8.290 nan 0.000 0.511 238 D N -0.070 120.249 120.400 -0.135 0.000 2.462 238 D HA 0.439 5.046 4.640 -0.054 0.000 0.221 238 D C 1.635 177.856 176.300 -0.131 0.000 1.173 238 D CA 0.476 54.410 54.000 -0.109 0.000 0.831 238 D CB -0.315 40.434 40.800 -0.085 0.000 1.001 238 D HN 1.574 nan 8.370 nan 0.000 0.499 239 G N 0.181 108.867 108.800 -0.191 0.000 2.176 239 G HA2 -0.265 3.662 3.960 -0.054 0.000 0.253 239 G HA3 -0.265 3.662 3.960 -0.054 0.000 0.253 239 G C 0.484 175.235 174.900 -0.250 0.000 0.979 239 G CA 0.603 45.588 45.100 -0.192 0.000 0.641 239 G HN 0.845 nan 8.290 nan 0.000 0.530 240 T N -1.771 112.586 114.554 -0.329 0.000 2.937 240 T HA 0.820 5.137 4.350 -0.054 0.000 0.283 240 T C -0.134 174.128 174.700 -0.730 0.000 1.012 240 T CA -0.825 61.094 62.100 -0.300 0.000 0.997 240 T CB 2.168 70.965 68.868 -0.118 0.000 1.136 240 T HN 0.403 nan 8.240 nan 0.000 0.551 241 F N -0.284 119.416 119.950 -0.417 0.000 2.618 241 F HA 0.639 5.163 4.527 -0.006 0.000 0.332 241 F C 0.410 175.678 175.800 -0.886 0.000 1.061 241 F CA -0.990 56.628 58.000 -0.636 0.000 0.974 241 F CB 2.288 40.882 39.000 -0.677 0.000 1.310 241 F HN 0.567 nan 8.300 nan 0.000 0.491 242 Q N 0.923 120.610 119.800 -0.188 0.000 2.421 242 Q HA 0.615 4.923 4.340 -0.054 0.000 0.280 242 Q C -1.467 174.768 176.000 0.392 0.000 1.085 242 Q CA -1.292 54.628 55.803 0.196 0.000 0.807 242 Q CB 3.732 32.638 28.738 0.279 0.000 1.405 242 Q HN 0.515 nan 8.270 nan 0.000 0.419 243 K N 1.641 122.341 120.400 0.501 0.000 2.557 243 K HA 0.454 4.742 4.320 -0.054 0.000 0.261 243 K C -1.970 174.721 176.600 0.151 0.000 0.932 243 K CA -0.586 55.842 56.287 0.235 0.000 0.829 243 K CB 1.838 34.481 32.500 0.238 0.000 1.358 243 K HN 0.747 nan 8.250 nan 0.000 0.430 244 W N 1.264 122.450 121.300 -0.190 0.000 2.962 244 W HA 0.836 5.459 4.660 -0.061 0.000 0.341 244 W C -1.845 174.542 176.519 -0.220 0.000 1.155 244 W CA -1.139 55.963 57.345 -0.405 0.000 1.165 244 W CB 1.465 30.266 29.460 -1.098 0.000 1.435 244 W HN 0.662 nan 8.180 nan 0.000 0.546 245 A N 1.507 124.514 122.820 0.312 0.000 2.381 245 A HA 0.811 5.098 4.320 -0.054 0.000 0.299 245 A C -1.316 176.652 177.584 0.640 0.000 1.049 245 A CA -0.546 51.728 52.037 0.396 0.000 0.715 245 A CB 1.142 20.301 19.000 0.265 0.000 1.222 245 A HN 1.183 nan 8.150 nan 0.000 0.428 246 A N 1.456 124.560 122.820 0.473 0.000 2.374 246 A HA 0.877 5.165 4.320 -0.054 0.000 0.317 246 A C -0.249 177.205 177.584 -0.216 0.000 1.094 246 A CA -0.226 51.877 52.037 0.111 0.000 0.765 246 A CB 1.353 20.355 19.000 0.003 0.000 1.268 246 A HN 2.154 nan 8.150 nan 0.000 0.438 247 V N -0.669 118.865 119.914 -0.633 0.000 2.962 247 V HA 0.804 4.891 4.120 -0.054 0.000 0.313 247 V C -0.498 175.243 176.094 -0.588 0.000 1.099 247 V CA -0.869 61.046 62.300 -0.642 0.000 0.971 247 V CB 1.385 32.644 31.823 -0.941 0.000 1.028 247 V HN 0.648 nan 8.190 nan 0.000 0.430 248 V N 3.858 123.518 119.914 -0.424 0.000 2.383 248 V HA 0.578 4.666 4.120 -0.054 0.000 0.275 248 V C 0.232 176.074 176.094 -0.420 0.000 1.036 248 V CA -0.110 61.961 62.300 -0.381 0.000 0.889 248 V CB 1.268 32.945 31.823 -0.243 0.000 0.985 248 V HN 1.085 nan 8.190 nan 0.000 0.459 249 V N 4.313 123.941 119.914 -0.476 0.000 2.495 249 V HA 0.716 4.803 4.120 -0.054 0.000 0.298 249 V C -2.753 173.206 176.094 -0.225 0.000 1.031 249 V CA -2.822 59.230 62.300 -0.415 0.000 0.871 249 V CB 1.805 33.239 31.823 -0.648 0.000 0.988 249 V HN 0.662 nan 8.190 nan 0.000 0.432 250 P HA 0.237 nan 4.420 nan 0.000 0.268 250 P C -0.013 177.268 177.300 -0.031 0.000 1.204 250 P CA 0.351 63.414 63.100 -0.061 0.000 0.768 250 P CB 0.563 32.273 31.700 0.015 0.000 0.842 251 S N 1.977 117.657 115.700 -0.033 0.000 2.560 251 S HA 0.337 4.775 4.470 -0.054 0.000 0.284 251 S C 1.597 176.223 174.600 0.042 0.000 1.327 251 S CA 1.070 59.272 58.200 0.003 0.000 1.055 251 S CB -0.284 62.922 63.200 0.011 0.000 0.868 251 S HN 0.903 nan 8.310 nan 0.000 0.506 252 G N 2.323 111.161 108.800 0.062 0.000 2.241 252 G HA2 -0.258 3.669 3.960 -0.054 0.000 0.244 252 G HA3 -0.258 3.669 3.960 -0.054 0.000 0.244 252 G C 0.450 175.409 174.900 0.099 0.000 0.998 252 G CA 0.265 45.410 45.100 0.076 0.000 0.621 252 G HN 0.655 nan 8.290 nan 0.000 0.519 253 Q N -0.029 119.839 119.800 0.114 0.000 2.246 253 Q HA 0.296 4.603 4.340 -0.054 0.000 0.202 253 Q C 1.796 177.957 176.000 0.268 0.000 0.883 253 Q CA 0.314 56.221 55.803 0.173 0.000 0.952 253 Q CB 0.218 29.076 28.738 0.201 0.000 1.078 253 Q HN 0.600 nan 8.270 nan 0.000 0.493 254 E N 1.518 121.850 120.200 0.219 0.000 2.097 254 E HA -0.275 4.042 4.350 -0.054 0.000 0.196 254 E C 1.799 178.615 176.600 0.360 0.000 1.000 254 E CA 1.760 58.324 56.400 0.273 0.000 0.804 254 E CB -0.072 29.799 29.700 0.284 0.000 0.740 254 E HN 0.484 nan 8.360 nan 0.000 0.454 255 Q N 0.271 120.238 119.800 0.277 0.000 2.364 255 Q HA -0.065 4.242 4.340 -0.054 0.000 0.207 255 Q C 1.682 177.798 176.000 0.192 0.000 0.970 255 Q CA 0.882 56.821 55.803 0.227 0.000 0.888 255 Q CB -0.131 28.700 28.738 0.155 0.000 0.951 255 Q HN 0.179 nan 8.270 nan 0.000 0.469 256 R N -0.368 120.239 120.500 0.178 0.000 2.189 256 R HA 0.018 4.325 4.340 -0.054 0.000 0.218 256 R C -0.122 176.183 176.300 0.008 0.000 1.074 256 R CA 0.556 56.673 56.100 0.029 0.000 0.991 256 R CB 0.047 30.272 30.300 -0.124 0.000 0.883 256 R HN 0.251 nan 8.270 nan 0.000 0.457 257 Y N 0.554 120.967 120.300 0.187 0.000 2.361 257 Y HA 0.216 4.734 4.550 -0.054 0.000 0.332 257 Y C 0.509 176.658 175.900 0.415 0.000 1.101 257 Y CA -0.603 57.675 58.100 0.298 0.000 1.137 257 Y CB 1.799 40.378 38.460 0.199 0.000 1.207 257 Y HN -0.114 nan 8.280 nan 0.000 0.463 258 T N -0.790 114.109 114.554 0.575 0.000 2.886 258 T HA 0.464 4.781 4.350 -0.054 0.000 0.292 258 T C -1.011 173.643 174.700 -0.075 0.000 1.012 258 T CA -0.873 61.351 62.100 0.207 0.000 0.982 258 T CB 0.972 69.840 68.868 0.001 0.000 1.018 258 T HN 0.801 nan 8.240 nan 0.000 0.451 259 c N 4.310 122.531 118.600 -0.631 0.000 2.341 259 c HA 0.652 5.189 4.570 -0.054 0.000 0.338 259 c C -0.453 173.223 174.090 -0.689 0.000 1.257 259 c CA -0.331 55.413 56.329 -0.976 0.000 1.883 259 c CB -0.515 41.097 42.510 -1.497 0.000 2.334 259 c HN 1.012 nan 8.230 nan 0.000 0.524 260 H N 4.093 122.978 119.070 -0.309 0.000 2.547 260 H HA 0.553 5.077 4.556 -0.055 0.000 0.342 260 H C -0.982 174.252 175.328 -0.158 0.000 1.048 260 H CA -0.365 55.584 56.048 -0.166 0.000 1.204 260 H CB 1.869 31.571 29.762 -0.100 0.000 1.493 260 H HN 0.536 nan 8.280 nan 0.000 0.511 261 V N 3.992 123.886 119.914 -0.034 0.000 2.483 261 V HA 0.223 4.310 4.120 -0.054 0.000 0.297 261 V C -0.364 175.714 176.094 -0.027 0.000 1.027 261 V CA -0.807 61.458 62.300 -0.059 0.000 0.855 261 V CB 1.904 33.674 31.823 -0.088 0.000 0.995 261 V HN 0.721 nan 8.190 nan 0.000 0.424 262 Q N 3.218 122.998 119.800 -0.033 0.000 2.333 262 Q HA 0.736 5.044 4.340 -0.054 0.000 0.267 262 Q C -1.130 174.870 176.000 0.000 0.000 1.012 262 Q CA -0.685 55.108 55.803 -0.017 0.000 0.824 262 Q CB 2.676 31.395 28.738 -0.032 0.000 1.290 262 Q HN 0.880 nan 8.270 nan 0.000 0.449 263 H N -0.158 118.855 119.070 -0.094 0.000 3.123 263 H HA 0.030 4.554 4.556 -0.053 0.000 0.346 263 H C 0.227 175.528 175.328 -0.045 0.000 1.138 263 H CA -0.306 55.682 56.048 -0.101 0.000 1.273 263 H CB 1.569 31.241 29.762 -0.151 0.000 1.926 263 H HN 0.797 nan 8.280 nan 0.000 0.524 264 E N 2.602 122.554 120.200 -0.413 0.000 2.197 264 E HA -0.221 4.097 4.350 -0.054 0.000 0.205 264 E C 1.487 178.113 176.600 0.044 0.000 1.029 264 E CA 2.132 58.412 56.400 -0.199 0.000 0.828 264 E CB -0.368 29.154 29.700 -0.297 0.000 0.737 264 E HN 0.783 nan 8.360 nan 0.000 0.464 265 G N -0.083 108.906 108.800 0.315 0.000 2.712 265 G HA2 0.075 4.002 3.960 -0.054 0.000 0.212 265 G HA3 0.075 4.002 3.960 -0.054 0.000 0.212 265 G C 0.383 175.387 174.900 0.173 0.000 1.142 265 G CA -0.206 45.067 45.100 0.288 0.000 0.789 265 G HN 0.105 nan 8.290 nan 0.000 0.535 266 L N 0.874 122.186 121.223 0.148 0.000 2.265 266 L HA 0.287 4.595 4.340 -0.054 0.000 0.288 266 L C -1.257 175.646 176.870 0.055 0.000 1.058 266 L CA -1.748 53.142 54.840 0.082 0.000 0.809 266 L CB 1.996 44.093 42.059 0.065 0.000 1.179 266 L HN -0.088 nan 8.230 nan 0.000 0.429 267 P HA -0.099 nan 4.420 nan 0.000 0.216 267 P C -0.443 176.871 177.300 0.023 0.000 1.150 267 P CA 1.378 64.497 63.100 0.032 0.000 0.837 267 P CB 0.250 31.968 31.700 0.028 0.000 0.786 268 K N -1.138 119.276 120.400 0.023 0.000 2.422 268 K HA 0.434 4.721 4.320 -0.054 0.000 0.251 268 K C -2.787 173.824 176.600 0.018 0.000 0.933 268 K CA -2.376 53.921 56.287 0.017 0.000 0.798 268 K CB 1.549 34.058 32.500 0.015 0.000 1.238 268 K HN -0.225 nan 8.250 nan 0.000 0.428 269 P HA 0.104 nan 4.420 nan 0.000 0.269 269 P C -0.848 176.460 177.300 0.014 0.000 1.209 269 P CA -0.136 62.974 63.100 0.017 0.000 0.776 269 P CB 0.471 32.185 31.700 0.023 0.000 0.876 270 L N 1.906 123.128 121.223 -0.002 0.000 2.343 270 L HA 0.507 4.815 4.340 -0.054 0.000 0.275 270 L C 0.351 177.176 176.870 -0.074 0.000 1.056 270 L CA -0.247 54.575 54.840 -0.029 0.000 0.804 270 L CB 1.270 43.307 42.059 -0.037 0.000 1.203 270 L HN 0.270 nan 8.230 nan 0.000 0.440 271 T N 3.448 117.936 114.554 -0.110 0.000 2.847 271 T HA 0.618 4.935 4.350 -0.054 0.000 0.291 271 T C -0.591 173.997 174.700 -0.187 0.000 0.998 271 T CA -0.461 61.491 62.100 -0.247 0.000 0.967 271 T CB 1.179 69.941 68.868 -0.178 0.000 0.954 271 T HN 0.099 nan 8.240 nan 0.000 0.441 272 L N 2.996 124.077 121.223 -0.237 0.000 2.329 272 L HA 0.690 4.998 4.340 -0.054 0.000 0.279 272 L C 0.240 177.077 176.870 -0.054 0.000 1.014 272 L CA -0.559 54.210 54.840 -0.117 0.000 0.814 272 L CB 1.575 43.571 42.059 -0.105 0.000 1.257 272 L HN 0.431 nan 8.230 nan 0.000 0.424 273 R N 1.674 122.208 120.500 0.057 0.000 2.686 273 R HA 0.286 4.593 4.340 -0.054 0.000 0.283 273 R C -1.494 174.954 176.300 0.248 0.000 0.978 273 R CA -0.709 55.502 56.100 0.185 0.000 0.897 273 R CB 1.697 32.078 30.300 0.135 0.000 1.192 273 R HN 0.704 nan 8.270 nan 0.000 0.457 274 W N 6.068 127.483 121.300 0.191 0.000 2.485 274 W HA 0.061 4.687 4.660 -0.057 0.000 0.315 274 W C -0.290 176.296 176.519 0.111 0.000 1.304 274 W CA 0.756 58.198 57.345 0.161 0.000 1.345 274 W CB 0.410 29.995 29.460 0.208 0.000 1.368 274 W HN 0.727 nan 8.180 nan 0.000 0.497 275 E N 0.000 120.056 120.200 -0.241 0.000 2.725 275 E HA 0.000 4.317 4.350 -0.054 0.000 0.291 275 E CA 0.000 56.299 56.400 -0.168 0.000 0.976 275 E CB 0.000 29.548 29.700 -0.254 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440