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 1i7r_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 4.506 3.960 0.910 0.000 0.244 1 G C 0.000 174.772 174.900 -0.214 0.000 0.946 1 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 2 S N 0.883 116.454 115.700 -0.216 0.000 2.566 2 S HA 0.444 5.460 4.470 0.910 0.000 0.280 2 S C -0.069 174.231 174.600 -0.500 0.000 1.343 2 S CA -0.035 58.041 58.200 -0.208 0.000 1.036 2 S CB 0.288 63.416 63.200 -0.120 0.000 0.866 2 S HN 0.554 nan 8.310 nan 0.000 0.526 3 H N -0.289 118.772 119.070 -0.016 0.000 2.949 3 H HA 0.658 5.759 4.556 0.907 0.000 0.356 3 H C -0.530 174.780 175.328 -0.029 0.000 1.212 3 H CA -0.658 55.361 56.048 -0.048 0.000 1.136 3 H CB 1.937 31.611 29.762 -0.147 0.000 1.869 3 H HN 0.717 nan 8.280 nan 0.000 0.556 4 S N 0.556 116.339 115.700 0.139 0.000 2.570 4 S HA 0.599 5.615 4.470 0.910 0.000 0.270 4 S C -0.900 173.780 174.600 0.134 0.000 1.149 4 S CA -0.955 57.313 58.200 0.113 0.000 0.837 4 S CB 2.738 65.987 63.200 0.082 0.000 1.124 4 S HN 0.578 nan 8.310 nan 0.000 0.465 5 M N 1.907 121.602 119.600 0.159 0.000 2.393 5 M HA 0.666 5.692 4.480 0.910 0.000 0.316 5 M C -1.443 174.948 176.300 0.153 0.000 1.087 5 M CA -0.332 55.092 55.300 0.206 0.000 0.937 5 M CB 1.548 34.328 32.600 0.301 0.000 1.668 5 M HN 0.805 nan 8.290 nan 0.000 0.438 6 R N 3.353 123.862 120.500 0.015 0.000 2.651 6 R HA 0.419 5.305 4.340 0.910 0.000 0.278 6 R C -2.142 173.795 176.300 -0.604 0.000 1.010 6 R CA -0.652 55.279 56.100 -0.283 0.000 0.896 6 R CB 2.020 31.952 30.300 -0.614 0.000 1.211 6 R HN 0.729 nan 8.270 nan 0.000 0.456 7 Y N 1.397 121.252 120.300 -0.742 0.000 2.341 7 Y HA 0.477 5.546 4.550 0.865 0.000 0.338 7 Y C -0.520 174.764 175.900 -1.026 0.000 0.965 7 Y CA -0.554 57.010 58.100 -0.894 0.000 1.108 7 Y CB 1.490 39.393 38.460 -0.929 0.000 1.180 7 Y HN 0.357 nan 8.280 nan 0.000 0.458 8 F N 4.101 123.776 119.950 -0.459 0.000 2.467 8 F HA 0.560 5.657 4.527 0.949 0.000 0.336 8 F C -1.075 174.441 175.800 -0.474 0.000 1.123 8 F CA -1.407 56.399 58.000 -0.323 0.000 0.964 8 F CB 0.888 39.781 39.000 -0.179 0.000 1.136 8 F HN 0.216 nan 8.300 nan 0.000 0.447 9 F N 0.831 120.781 119.950 -0.000 0.000 2.529 9 F HA 0.626 4.960 4.527 -0.321 0.000 0.320 9 F C -0.004 175.666 175.800 -0.217 0.000 1.118 9 F CA -0.816 57.065 58.000 -0.198 0.000 0.915 9 F CB 2.358 41.246 39.000 -0.188 0.000 1.161 9 F HN 0.219 nan 8.300 nan 0.000 0.445 10 T N 1.580 116.038 114.554 -0.161 0.000 2.812 10 T HA 0.469 5.365 4.350 0.910 0.000 0.282 10 T C -0.690 173.971 174.700 -0.065 0.000 0.990 10 T CA -0.727 61.323 62.100 -0.084 0.000 0.960 10 T CB 1.573 70.399 68.868 -0.070 0.000 0.948 10 T HN 0.458 nan 8.240 nan 0.000 0.438 11 S N 2.119 117.876 115.700 0.096 0.000 2.478 11 S HA 0.692 5.708 4.470 0.910 0.000 0.312 11 S C -0.666 174.045 174.600 0.184 0.000 1.094 11 S CA -0.591 57.742 58.200 0.222 0.000 1.081 11 S CB 0.970 64.384 63.200 0.357 0.000 1.007 11 S HN 0.507 nan 8.310 nan 0.000 0.475 12 V N 3.945 123.953 119.914 0.157 0.000 2.483 12 V HA 0.452 5.118 4.120 0.910 0.000 0.297 12 V C 0.056 176.222 176.094 0.120 0.000 1.027 12 V CA -0.912 61.460 62.300 0.120 0.000 0.855 12 V CB 1.861 33.724 31.823 0.067 0.000 0.995 12 V HN 0.947 nan 8.190 nan 0.000 0.424 13 S N 5.083 120.861 115.700 0.130 0.000 2.580 13 S HA 0.589 5.604 4.470 0.910 0.000 0.274 13 S C 0.024 174.667 174.600 0.073 0.000 1.329 13 S CA -0.801 57.468 58.200 0.115 0.000 1.036 13 S CB 0.719 64.007 63.200 0.147 0.000 0.919 13 S HN 0.831 nan 8.310 nan 0.000 0.515 14 R N 0.274 120.811 120.500 0.062 0.000 2.585 14 R HA 0.344 5.230 4.340 0.910 0.000 0.278 14 R C -3.350 172.974 176.300 0.038 0.000 1.663 14 R CA -1.809 54.315 56.100 0.040 0.000 1.592 14 R CB -0.011 30.309 30.300 0.033 0.000 1.200 14 R HN 0.343 nan 8.270 nan 0.000 0.611 15 P HA -0.044 nan 4.420 nan 0.000 0.253 15 P C 0.877 178.194 177.300 0.028 0.000 1.170 15 P CA 1.597 64.721 63.100 0.040 0.000 0.806 15 P CB 0.448 32.175 31.700 0.045 0.000 0.775 16 G N 3.325 112.141 108.800 0.028 0.000 2.159 16 G HA2 -0.254 4.252 3.960 0.910 0.000 0.256 16 G HA3 -0.254 4.252 3.960 0.910 0.000 0.256 16 G C 0.709 175.620 174.900 0.019 0.000 0.977 16 G CA -0.393 44.720 45.100 0.021 0.000 0.652 16 G HN 0.478 nan 8.290 nan 0.000 0.531 17 R N 0.372 120.885 120.500 0.021 0.000 2.767 17 R HA 0.532 5.418 4.340 0.910 0.000 0.377 17 R C 1.103 177.416 176.300 0.022 0.000 1.151 17 R CA 0.481 56.591 56.100 0.018 0.000 1.046 17 R CB -0.202 30.107 30.300 0.015 0.000 1.404 17 R HN 1.733 nan 8.270 nan 0.000 0.580 18 G N 0.925 109.739 108.800 0.024 0.000 2.710 18 G HA2 -0.208 4.298 3.960 0.910 0.000 0.668 18 G HA3 -0.208 4.298 3.960 0.910 0.000 0.668 18 G C -0.539 174.384 174.900 0.037 0.000 1.320 18 G CA -0.916 44.200 45.100 0.028 0.000 0.860 18 G HN 0.147 nan 8.290 nan 0.000 0.538 19 E N 0.931 121.156 120.200 0.042 0.000 2.447 19 E HA 0.259 5.155 4.350 0.910 0.000 0.259 19 E C -1.768 174.875 176.600 0.072 0.000 1.196 19 E CA -0.593 55.840 56.400 0.055 0.000 0.995 19 E CB -0.140 29.593 29.700 0.055 0.000 0.974 19 E HN 0.469 nan 8.360 nan 0.000 0.465 20 P HA 0.069 nan 4.420 nan 0.000 0.269 20 P C -0.204 177.182 177.300 0.143 0.000 1.215 20 P CA -0.057 63.115 63.100 0.120 0.000 0.780 20 P CB 0.481 32.270 31.700 0.148 0.000 0.898 21 R N 2.072 122.655 120.500 0.138 0.000 2.308 21 R HA 0.466 5.352 4.340 0.910 0.000 0.305 21 R C -1.251 175.189 176.300 0.232 0.000 1.053 21 R CA -0.252 55.932 56.100 0.141 0.000 0.957 21 R CB -0.165 30.181 30.300 0.077 0.000 1.022 21 R HN 0.449 nan 8.270 nan 0.000 0.461 22 F N 5.951 125.953 119.950 0.086 0.000 2.539 22 F HA 0.546 5.592 4.527 0.865 0.000 0.318 22 F C -1.389 174.493 175.800 0.137 0.000 1.135 22 F CA -0.841 57.238 58.000 0.131 0.000 0.915 22 F CB 1.101 40.220 39.000 0.199 0.000 1.176 22 F HN 0.386 nan 8.300 nan 0.000 0.440 23 I N 5.842 126.121 120.570 -0.485 0.000 2.436 23 I HA 0.684 5.400 4.170 0.910 0.000 0.289 23 I C -0.697 175.119 176.117 -0.502 0.000 1.010 23 I CA -0.885 60.207 61.300 -0.347 0.000 1.098 23 I CB 1.870 39.762 38.000 -0.180 0.000 1.266 23 I HN 0.753 nan 8.210 nan 0.000 0.434 24 A N 6.421 129.090 122.820 -0.252 0.000 2.355 24 A HA 0.900 5.766 4.320 0.910 0.000 0.317 24 A C -0.736 176.735 177.584 -0.188 0.000 1.094 24 A CA -0.557 51.328 52.037 -0.255 0.000 0.764 24 A CB 1.639 20.662 19.000 0.038 0.000 1.230 24 A HN 0.596 nan 8.150 nan 0.000 0.448 25 V N -0.594 119.152 119.914 -0.279 0.000 2.925 25 V HA 0.996 5.662 4.120 0.910 0.000 0.311 25 V C -0.016 175.852 176.094 -0.376 0.000 1.104 25 V CA -0.145 62.016 62.300 -0.232 0.000 0.954 25 V CB 1.531 33.312 31.823 -0.070 0.000 1.022 25 V HN 1.542 nan 8.190 nan 0.000 0.427 26 G N 1.585 110.021 108.800 -0.607 0.000 2.566 26 G HA2 0.732 5.238 3.960 0.910 0.000 0.311 26 G HA3 0.732 5.238 3.960 0.910 0.000 0.311 26 G C -2.069 172.481 174.900 -0.583 0.000 1.322 26 G CA -0.655 43.861 45.100 -0.973 0.000 0.969 26 G HN 0.691 nan 8.290 nan 0.000 0.490 27 Y N 0.115 120.338 120.300 -0.127 0.000 2.545 27 Y HA 0.582 5.666 4.550 0.891 0.000 0.348 27 Y C -0.227 175.871 175.900 0.330 0.000 1.002 27 Y CA -0.852 57.390 58.100 0.236 0.000 1.039 27 Y CB 3.005 41.556 38.460 0.152 0.000 1.271 27 Y HN 0.377 nan 8.280 nan 0.000 0.467 28 V N 3.770 123.969 119.914 0.475 0.000 2.376 28 V HA 0.301 4.967 4.120 0.910 0.000 0.287 28 V C -0.425 175.853 176.094 0.307 0.000 1.015 28 V CA -0.797 61.661 62.300 0.265 0.000 0.834 28 V CB 0.689 32.547 31.823 0.059 0.000 1.001 28 V HN 0.985 nan 8.190 nan 0.000 0.428 29 D N 3.290 123.838 120.400 0.247 0.000 3.845 29 D HA -0.232 4.954 4.640 0.910 0.000 0.144 29 D C 0.538 176.998 176.300 0.267 0.000 0.889 29 D CA 1.740 55.869 54.000 0.215 0.000 1.096 29 D CB -0.302 40.640 40.800 0.237 0.000 0.515 29 D HN 0.656 nan 8.370 nan 0.000 0.525 30 D N 0.558 121.150 120.400 0.320 0.000 2.368 30 D HA 0.114 5.300 4.640 0.910 0.000 0.218 30 D C -0.152 176.557 176.300 0.682 0.000 1.112 30 D CA 0.448 54.702 54.000 0.423 0.000 0.834 30 D CB 0.244 41.200 40.800 0.259 0.000 0.953 30 D HN 0.076 nan 8.370 nan 0.000 0.505 31 T N 1.163 116.096 114.554 0.633 0.000 2.749 31 T HA 0.157 5.053 4.350 0.910 0.000 0.287 31 T C 0.130 175.038 174.700 0.347 0.000 0.970 31 T CA -0.476 61.921 62.100 0.495 0.000 0.980 31 T CB 2.315 71.457 68.868 0.456 0.000 0.924 31 T HN -0.044 nan 8.240 nan 0.000 0.456 32 Q N 2.381 122.182 119.800 0.002 0.000 2.327 32 Q HA 0.292 5.177 4.340 0.910 0.000 0.254 32 Q C -0.203 175.709 176.000 -0.146 0.000 0.952 32 Q CA -0.227 55.265 55.803 -0.518 0.000 0.884 32 Q CB 0.357 28.673 28.738 -0.704 0.000 1.224 32 Q HN 0.819 nan 8.270 nan 0.000 0.422 33 F N 2.015 121.735 119.950 -0.383 0.000 2.834 33 F HA 0.313 5.386 4.527 0.910 0.000 0.332 33 F C -0.509 175.121 175.800 -0.283 0.000 1.056 33 F CA -0.403 57.344 58.000 -0.422 0.000 1.178 33 F CB 0.203 38.812 39.000 -0.653 0.000 1.037 33 F HN 0.184 nan 8.300 nan 0.000 0.580 34 V N 0.285 119.773 119.914 -0.710 0.000 3.188 34 V HA 0.879 5.545 4.120 0.910 0.000 0.305 34 V C -0.928 174.989 176.094 -0.295 0.000 1.232 34 V CA -1.213 60.851 62.300 -0.394 0.000 1.043 34 V CB 1.984 33.624 31.823 -0.306 0.000 1.068 34 V HN 0.594 nan 8.190 nan 0.000 0.439 35 R N 1.239 121.676 120.500 -0.105 0.000 2.710 35 R HA 0.850 5.736 4.340 0.910 0.000 0.270 35 R C -2.237 174.136 176.300 0.123 0.000 1.021 35 R CA -0.667 55.404 56.100 -0.049 0.000 0.889 35 R CB 2.014 32.259 30.300 -0.092 0.000 1.243 35 R HN 0.975 nan 8.270 nan 0.000 0.464 36 F N 1.452 121.393 119.950 -0.016 0.000 2.573 36 F HA 0.453 5.527 4.527 0.911 0.000 0.316 36 F C -1.810 174.020 175.800 0.050 0.000 1.148 36 F CA -0.644 57.394 58.000 0.064 0.000 0.940 36 F CB 2.355 41.467 39.000 0.187 0.000 1.214 36 F HN 0.754 nan 8.300 nan 0.000 0.448 37 D N 2.741 122.761 120.400 -0.634 0.000 2.620 37 D HA 0.211 5.397 4.640 0.910 0.000 0.252 37 D C 0.550 176.479 176.300 -0.619 0.000 1.207 37 D CA -0.029 53.708 54.000 -0.438 0.000 0.884 37 D CB 2.061 42.720 40.800 -0.236 0.000 1.262 37 D HN 0.477 nan 8.370 nan 0.000 0.552 38 S N 2.555 118.065 115.700 -0.317 0.000 2.440 38 S HA -0.169 4.847 4.470 0.910 0.000 0.238 38 S C 0.979 175.522 174.600 -0.095 0.000 1.010 38 S CA 0.880 59.004 58.200 -0.128 0.000 0.972 38 S CB 0.019 63.327 63.200 0.178 0.000 0.774 38 S HN 0.432 nan 8.310 nan 0.000 0.501 39 D N 1.936 122.280 120.400 -0.094 0.000 2.348 39 D HA 0.396 5.582 4.640 0.910 0.000 0.211 39 D C 0.959 177.207 176.300 -0.087 0.000 0.998 39 D CA 0.665 54.627 54.000 -0.063 0.000 0.873 39 D CB -0.074 40.701 40.800 -0.042 0.000 0.925 39 D HN 0.607 nan 8.370 nan 0.000 0.524 40 A N 0.276 123.012 122.820 -0.141 0.000 2.296 40 A HA 0.548 5.414 4.320 0.910 0.000 0.264 40 A C 1.447 178.974 177.584 -0.095 0.000 1.097 40 A CA 0.327 52.291 52.037 -0.122 0.000 0.811 40 A CB 0.636 19.545 19.000 -0.151 0.000 1.072 40 A HN 0.111 nan 8.150 nan 0.000 0.495 41 A N 0.226 123.005 122.820 -0.068 0.000 1.930 41 A HA 0.041 4.907 4.320 0.910 0.000 0.215 41 A C 2.415 179.980 177.584 -0.032 0.000 1.176 41 A CA 1.913 53.924 52.037 -0.042 0.000 0.632 41 A CB -1.179 17.801 19.000 -0.035 0.000 0.819 41 A HN 1.625 nan 8.150 nan 0.000 0.445 42 S N -1.495 114.180 115.700 -0.041 0.000 2.359 42 S HA -0.240 4.775 4.470 0.910 0.000 0.224 42 S C 0.939 175.556 174.600 0.029 0.000 1.035 42 S CA 1.499 59.690 58.200 -0.015 0.000 1.018 42 S CB -0.369 62.813 63.200 -0.029 0.000 0.876 42 S HN 0.559 nan 8.310 nan 0.000 0.448 43 Q N 0.258 120.077 119.800 0.031 0.000 2.493 43 Q HA -0.105 4.781 4.340 0.910 0.000 0.278 43 Q C -0.477 175.733 176.000 0.350 0.000 1.216 43 Q CA 0.958 56.861 55.803 0.165 0.000 0.875 43 Q CB -1.704 27.123 28.738 0.149 0.000 1.262 43 Q HN 0.784 nan 8.270 nan 0.000 0.468 44 R N -0.782 119.906 120.500 0.313 0.000 2.836 44 R HA 0.615 5.501 4.340 0.910 0.000 0.269 44 R C 0.006 176.547 176.300 0.402 0.000 1.010 44 R CA -1.285 55.001 56.100 0.310 0.000 0.930 44 R CB 0.933 31.311 30.300 0.130 0.000 1.218 44 R HN 0.092 nan 8.270 nan 0.000 0.473 45 M N 1.557 121.361 119.600 0.341 0.000 2.238 45 M HA 0.109 5.135 4.480 0.910 0.000 0.347 45 M C -0.818 175.588 176.300 0.176 0.000 1.173 45 M CA 1.102 56.610 55.300 0.347 0.000 1.147 45 M CB 0.491 33.304 32.600 0.355 0.000 1.547 45 M HN 0.404 nan 8.290 nan 0.000 0.455 46 E N 5.394 125.635 120.200 0.067 0.000 2.317 46 E HA 0.507 5.403 4.350 0.910 0.000 0.270 46 E C -2.589 173.917 176.600 -0.156 0.000 0.885 46 E CA -2.117 54.167 56.400 -0.193 0.000 0.760 46 E CB 1.512 31.122 29.700 -0.150 0.000 1.227 46 E HN 0.463 nan 8.360 nan 0.000 0.434 47 P HA 0.135 nan 4.420 nan 0.000 0.275 47 P C -0.266 176.951 177.300 -0.138 0.000 1.227 47 P CA -0.293 62.745 63.100 -0.102 0.000 0.781 47 P CB 0.980 32.581 31.700 -0.165 0.000 0.906 48 R N 0.730 121.138 120.500 -0.153 0.000 2.541 48 R HA 0.494 5.380 4.340 0.910 0.000 0.332 48 R C 0.050 176.233 176.300 -0.195 0.000 0.951 48 R CA -0.242 55.756 56.100 -0.171 0.000 1.136 48 R CB 0.750 30.937 30.300 -0.188 0.000 1.449 48 R HN 0.560 nan 8.270 nan 0.000 0.531 49 A N 0.957 123.605 122.820 -0.287 0.000 2.486 49 A HA 0.621 5.487 4.320 0.910 0.000 0.300 49 A C -2.278 175.066 177.584 -0.400 0.000 1.048 49 A CA -1.249 50.554 52.037 -0.389 0.000 0.696 49 A CB 1.956 20.557 19.000 -0.666 0.000 1.278 49 A HN -0.197 nan 8.150 nan 0.000 0.405 50 P HA -0.131 nan 4.420 nan 0.000 0.218 50 P C 1.328 178.615 177.300 -0.021 0.000 1.148 50 P CA 1.495 64.549 63.100 -0.076 0.000 0.822 50 P CB -0.045 31.665 31.700 0.017 0.000 0.784 51 W N -1.245 120.070 121.300 0.024 0.000 2.595 51 W HA 0.107 5.308 4.660 0.902 0.000 0.257 51 W C 1.109 177.643 176.519 0.025 0.000 1.267 51 W CA 0.041 57.394 57.345 0.013 0.000 1.300 51 W CB -1.167 28.280 29.460 -0.022 0.000 1.120 51 W HN -0.068 nan 8.180 nan 0.000 0.618 52 I N 1.171 121.633 120.570 -0.180 0.000 3.860 52 I HA 0.042 4.757 4.170 0.910 0.000 0.319 52 I C 2.176 178.412 176.117 0.197 0.000 1.279 52 I CA 0.607 61.869 61.300 -0.063 0.000 1.220 52 I CB -0.256 37.567 38.000 -0.295 0.000 1.027 52 I HN -0.158 nan 8.210 nan 0.000 0.428 53 E N 0.526 120.823 120.200 0.161 0.000 2.204 53 E HA -0.223 4.673 4.350 0.910 0.000 0.195 53 E C 1.275 178.038 176.600 0.272 0.000 0.990 53 E CA 1.121 57.654 56.400 0.222 0.000 0.821 53 E CB 0.007 29.744 29.700 0.061 0.000 0.750 53 E HN 0.669 nan 8.360 nan 0.000 0.477 54 Q N 0.738 120.660 119.800 0.204 0.000 2.222 54 Q HA 0.129 5.015 4.340 0.910 0.000 0.206 54 Q C -0.239 175.868 176.000 0.179 0.000 0.877 54 Q CA -0.052 55.863 55.803 0.186 0.000 0.958 54 Q CB 0.336 29.150 28.738 0.125 0.000 1.075 54 Q HN -0.016 nan 8.270 nan 0.000 0.483 55 E N 1.715 122.014 120.200 0.164 0.000 2.392 55 E HA 0.149 5.045 4.350 0.910 0.000 0.264 55 E C 0.387 177.092 176.600 0.175 0.000 1.024 55 E CA 0.398 56.791 56.400 -0.012 0.000 0.903 55 E CB 0.952 30.314 29.700 -0.564 0.000 0.963 55 E HN 0.420 nan 8.360 nan 0.000 0.432 56 G N 2.726 111.623 108.800 0.161 0.000 2.570 56 G HA2 0.079 4.585 3.960 0.910 0.000 0.276 56 G HA3 0.079 4.585 3.960 0.910 0.000 0.276 56 G C -1.401 173.701 174.900 0.336 0.000 1.346 56 G CA -0.678 44.564 45.100 0.237 0.000 1.034 56 G HN 0.347 nan 8.290 nan 0.000 0.512 57 P HA -0.098 nan 4.420 nan 0.000 0.220 57 P C 1.239 178.684 177.300 0.241 0.000 1.148 57 P CA 1.232 64.514 63.100 0.303 0.000 0.803 57 P CB 0.300 32.121 31.700 0.201 0.000 0.782 58 E N -0.024 120.289 120.200 0.187 0.000 2.106 58 E HA -0.215 4.681 4.350 0.910 0.000 0.192 58 E C 2.125 178.803 176.600 0.129 0.000 0.984 58 E CA 1.089 57.574 56.400 0.141 0.000 0.806 58 E CB -1.361 28.417 29.700 0.129 0.000 0.750 58 E HN 0.231 nan 8.360 nan 0.000 0.458 59 Y N -0.558 119.737 120.300 -0.009 0.000 2.114 59 Y HA -0.193 4.904 4.550 0.912 0.000 0.284 59 Y C 1.867 177.651 175.900 -0.192 0.000 1.143 59 Y CA 2.359 60.364 58.100 -0.158 0.000 1.135 59 Y CB -0.670 37.607 38.460 -0.305 0.000 0.980 59 Y HN 0.096 nan 8.280 nan 0.000 0.499 60 W N 1.056 122.474 121.300 0.195 0.000 2.333 60 W HA -0.230 4.973 4.660 0.905 0.000 0.316 60 W C 2.240 178.744 176.519 -0.025 0.000 1.215 60 W CA 1.219 58.605 57.345 0.068 0.000 1.278 60 W CB -0.566 28.982 29.460 0.146 0.000 1.154 60 W HN 0.098 nan 8.180 nan 0.000 0.486 61 D N -0.510 120.013 120.400 0.206 0.000 2.104 61 D HA -0.158 5.028 4.640 0.910 0.000 0.194 61 D C 2.355 178.662 176.300 0.011 0.000 0.994 61 D CA 1.911 55.974 54.000 0.105 0.000 0.830 61 D CB -1.240 39.615 40.800 0.092 0.000 0.959 61 D HN 0.234 nan 8.370 nan 0.000 0.452 62 G N 0.836 109.606 108.800 -0.051 0.000 2.418 62 G HA2 -0.232 4.274 3.960 0.910 0.000 0.217 62 G HA3 -0.232 4.274 3.960 0.910 0.000 0.217 62 G C 1.509 176.307 174.900 -0.169 0.000 1.158 62 G CA 0.463 45.496 45.100 -0.112 0.000 0.771 62 G HN 0.143 nan 8.290 nan 0.000 0.545 63 E N 0.489 120.529 120.200 -0.267 0.000 2.150 63 E HA -0.070 4.826 4.350 0.910 0.000 0.193 63 E C 2.724 179.272 176.600 -0.087 0.000 0.985 63 E CA 1.171 57.427 56.400 -0.239 0.000 0.814 63 E CB -0.643 28.831 29.700 -0.376 0.000 0.752 63 E HN 0.335 nan 8.360 nan 0.000 0.466 64 T N 1.827 116.369 114.554 -0.020 0.000 2.737 64 T HA -0.144 4.752 4.350 0.910 0.000 0.265 64 T C 1.931 176.578 174.700 -0.089 0.000 1.038 64 T CA 1.631 63.724 62.100 -0.011 0.000 1.144 64 T CB -0.121 68.794 68.868 0.077 0.000 0.866 64 T HN 0.322 nan 8.240 nan 0.000 0.434 65 R N 1.769 122.226 120.500 -0.071 0.000 2.073 65 R HA -0.014 4.872 4.340 0.910 0.000 0.234 65 R C 2.254 178.470 176.300 -0.139 0.000 1.134 65 R CA 1.311 57.355 56.100 -0.094 0.000 0.952 65 R CB -0.373 29.883 30.300 -0.073 0.000 0.850 65 R HN 0.262 nan 8.270 nan 0.000 0.433 66 K N 0.766 121.086 120.400 -0.133 0.000 2.032 66 K HA -0.098 4.768 4.320 0.910 0.000 0.209 66 K C 2.170 178.724 176.600 -0.076 0.000 1.048 66 K CA 1.534 57.736 56.287 -0.140 0.000 0.927 66 K CB -0.333 32.118 32.500 -0.082 0.000 0.712 66 K HN 0.059 nan 8.250 nan 0.000 0.441 67 V N 1.736 121.619 119.914 -0.052 0.000 2.626 67 V HA -0.218 4.448 4.120 0.910 0.000 0.252 67 V C 1.837 177.735 176.094 -0.328 0.000 1.067 67 V CA 1.658 63.931 62.300 -0.045 0.000 1.081 67 V CB -0.207 31.531 31.823 -0.141 0.000 0.686 67 V HN 0.260 nan 8.190 nan 0.000 0.468 68 K N -0.066 120.094 120.400 -0.400 0.000 2.057 68 K HA -0.074 4.792 4.320 0.910 0.000 0.206 68 K C 2.252 178.695 176.600 -0.261 0.000 1.050 68 K CA 1.397 57.484 56.287 -0.332 0.000 0.935 68 K CB -0.388 31.997 32.500 -0.191 0.000 0.715 68 K HN 0.536 nan 8.250 nan 0.000 0.439 69 A N 1.253 123.916 122.820 -0.263 0.000 1.933 69 A HA -0.188 4.678 4.320 0.910 0.000 0.218 69 A C 1.801 179.183 177.584 -0.337 0.000 1.175 69 A CA 1.358 53.218 52.037 -0.295 0.000 0.628 69 A CB -0.648 18.144 19.000 -0.346 0.000 0.814 69 A HN 0.283 nan 8.150 nan 0.000 0.444 70 H N -0.810 118.121 119.070 -0.231 0.000 2.389 70 H HA -0.063 5.154 4.556 1.102 0.000 0.299 70 H C 2.623 177.741 175.328 -0.349 0.000 1.081 70 H CA 1.393 57.306 56.048 -0.227 0.000 1.345 70 H CB -0.441 29.165 29.762 -0.261 0.000 1.393 70 H HN 0.529 nan 8.280 nan 0.000 0.520 71 S N 0.366 115.699 115.700 -0.611 0.000 2.351 71 S HA -0.171 4.845 4.470 0.910 0.000 0.220 71 S C 2.107 176.497 174.600 -0.350 0.000 1.035 71 S CA 1.234 58.835 58.200 -0.998 0.000 1.031 71 S CB 0.053 62.839 63.200 -0.690 0.000 0.928 71 S HN 0.390 nan 8.310 nan 0.000 0.433 72 Q N 0.268 119.939 119.800 -0.214 0.000 2.181 72 Q HA -0.077 4.809 4.340 0.910 0.000 0.205 72 Q C 2.306 178.257 176.000 -0.081 0.000 0.980 72 Q CA 1.589 57.324 55.803 -0.113 0.000 0.862 72 Q CB -1.310 27.366 28.738 -0.104 0.000 0.905 72 Q HN 0.544 nan 8.270 nan 0.000 0.429 73 T N -0.047 114.455 114.554 -0.088 0.000 2.821 73 T HA -0.112 4.784 4.350 0.910 0.000 0.267 73 T C 1.382 176.019 174.700 -0.104 0.000 1.046 73 T CA 1.312 63.358 62.100 -0.090 0.000 1.139 73 T CB -0.185 68.627 68.868 -0.093 0.000 0.871 73 T HN 0.421 nan 8.240 nan 0.000 0.454 74 H N 0.242 119.306 119.070 -0.011 0.000 2.462 74 H HA 0.186 5.272 4.556 0.883 0.000 0.292 74 H C 2.430 177.789 175.328 0.052 0.000 1.049 74 H CA 0.835 56.928 56.048 0.075 0.000 1.334 74 H CB 0.075 29.944 29.762 0.179 0.000 1.404 74 H HN 0.116 nan 8.280 nan 0.000 0.544 75 R N 0.284 120.839 120.500 0.092 0.000 2.075 75 R HA -0.096 4.790 4.340 0.910 0.000 0.232 75 R C 1.713 178.022 176.300 0.014 0.000 1.126 75 R CA 1.205 57.340 56.100 0.060 0.000 0.963 75 R CB -0.085 30.232 30.300 0.027 0.000 0.858 75 R HN 0.176 nan 8.270 nan 0.000 0.435 76 V N 1.388 121.288 119.914 -0.024 0.000 2.323 76 V HA -0.204 4.462 4.120 0.910 0.000 0.244 76 V C 1.648 177.687 176.094 -0.092 0.000 1.041 76 V CA 1.884 64.148 62.300 -0.059 0.000 1.025 76 V CB -0.466 31.314 31.823 -0.071 0.000 0.656 76 V HN 0.320 nan 8.190 nan 0.000 0.451 77 D N 0.380 120.722 120.400 -0.097 0.000 2.158 77 D HA -0.180 5.006 4.640 0.910 0.000 0.197 77 D C 2.095 178.311 176.300 -0.140 0.000 0.995 77 D CA 1.306 55.218 54.000 -0.146 0.000 0.846 77 D CB -0.307 40.407 40.800 -0.143 0.000 0.941 77 D HN 0.342 nan 8.370 nan 0.000 0.456 78 L N 0.384 121.586 121.223 -0.034 0.000 2.131 78 L HA -0.088 4.797 4.340 0.910 0.000 0.210 78 L C 2.534 179.364 176.870 -0.066 0.000 1.092 78 L CA 1.405 56.242 54.840 -0.005 0.000 0.759 78 L CB -0.491 41.630 42.059 0.103 0.000 0.903 78 L HN 0.090 nan 8.230 nan 0.000 0.435 79 G N -1.140 107.611 108.800 -0.081 0.000 2.394 79 G HA2 -0.199 4.307 3.960 0.910 0.000 0.214 79 G HA3 -0.199 4.307 3.960 0.910 0.000 0.214 79 G C 1.546 176.326 174.900 -0.199 0.000 1.176 79 G CA 1.053 46.093 45.100 -0.101 0.000 0.786 79 G HN 0.273 nan 8.290 nan 0.000 0.533 80 T N 1.815 116.199 114.554 -0.284 0.000 2.635 80 T HA -0.154 4.742 4.350 0.910 0.000 0.267 80 T C 2.425 176.724 174.700 -0.669 0.000 1.040 80 T CA 1.397 63.192 62.100 -0.509 0.000 1.156 80 T CB -0.333 68.215 68.868 -0.533 0.000 0.863 80 T HN 0.147 nan 8.240 nan 0.000 0.430 81 L N 0.358 121.269 121.223 -0.520 0.000 2.083 81 L HA -0.020 4.866 4.340 0.910 0.000 0.209 81 L C 2.791 179.568 176.870 -0.155 0.000 1.083 81 L CA 1.200 55.787 54.840 -0.422 0.000 0.752 81 L CB -0.522 41.059 42.059 -0.796 0.000 0.899 81 L HN 0.130 nan 8.230 nan 0.000 0.433 82 R N 0.239 120.646 120.500 -0.156 0.000 2.091 82 R HA -0.168 4.718 4.340 0.910 0.000 0.238 82 R C 2.241 178.521 176.300 -0.033 0.000 1.136 82 R CA 1.613 57.679 56.100 -0.056 0.000 0.959 82 R CB -0.485 29.785 30.300 -0.050 0.000 0.856 82 R HN 0.424 nan 8.270 nan 0.000 0.437 83 G N -0.661 108.068 108.800 -0.118 0.000 2.394 83 G HA2 -0.235 4.271 3.960 0.910 0.000 0.214 83 G HA3 -0.235 4.271 3.960 0.910 0.000 0.214 83 G C 0.904 175.786 174.900 -0.031 0.000 1.176 83 G CA 0.368 45.414 45.100 -0.091 0.000 0.786 83 G HN 0.285 nan 8.290 nan 0.000 0.533 84 Y N -0.126 120.067 120.300 -0.179 0.000 2.256 84 Y HA -0.042 5.052 4.550 0.906 0.000 0.288 84 Y C 1.923 177.564 175.900 -0.431 0.000 1.155 84 Y CA 0.150 58.051 58.100 -0.331 0.000 1.203 84 Y CB -0.572 37.610 38.460 -0.463 0.000 0.980 84 Y HN 0.340 nan 8.280 nan 0.000 0.530 85 Y N -0.742 119.628 120.300 0.116 0.000 2.467 85 Y HA 0.190 5.284 4.550 0.907 0.000 0.250 85 Y C 0.319 176.254 175.900 0.060 0.000 1.155 85 Y CA -0.714 57.443 58.100 0.095 0.000 1.249 85 Y CB -0.226 38.311 38.460 0.128 0.000 1.146 85 Y HN -0.040 nan 8.280 nan 0.000 0.524 86 N N 2.197 120.977 118.700 0.132 0.000 2.667 86 N HA -0.219 5.067 4.740 0.910 0.000 0.263 86 N C -0.766 174.808 175.510 0.106 0.000 1.038 86 N CA 0.777 53.880 53.050 0.089 0.000 0.749 86 N CB -1.078 37.452 38.487 0.070 0.000 0.892 86 N HN 0.560 nan 8.380 nan 0.000 0.546 87 Q N -0.386 119.476 119.800 0.103 0.000 2.215 87 Q HA 0.529 5.415 4.340 0.910 0.000 0.256 87 Q C 0.593 176.648 176.000 0.092 0.000 0.972 87 Q CA -0.776 55.090 55.803 0.105 0.000 0.889 87 Q CB 1.284 30.067 28.738 0.076 0.000 1.281 87 Q HN 0.454 nan 8.270 nan 0.000 0.456 88 S N -0.186 115.580 115.700 0.109 0.000 2.608 88 S HA 0.037 5.053 4.470 0.910 0.000 0.261 88 S C 0.644 175.307 174.600 0.106 0.000 1.314 88 S CA -0.366 57.887 58.200 0.089 0.000 0.992 88 S CB 1.005 64.251 63.200 0.076 0.000 0.935 88 S HN 0.745 nan 8.310 nan 0.000 0.564 89 E N 0.167 120.413 120.200 0.077 0.000 2.489 89 E HA 0.288 5.184 4.350 0.910 0.000 0.193 89 E C 1.257 177.903 176.600 0.077 0.000 1.057 89 E CA 0.674 57.120 56.400 0.077 0.000 0.866 89 E CB -0.534 29.195 29.700 0.049 0.000 0.916 89 E HN 0.721 nan 8.360 nan 0.000 0.500 90 A N -0.419 122.445 122.820 0.073 0.000 2.169 90 A HA 0.416 5.282 4.320 0.910 0.000 0.210 90 A C 1.357 178.966 177.584 0.042 0.000 1.168 90 A CA 0.390 52.458 52.037 0.051 0.000 0.813 90 A CB -0.040 18.981 19.000 0.036 0.000 0.861 90 A HN 0.252 nan 8.150 nan 0.000 0.481 91 G N -0.493 108.347 108.800 0.066 0.000 2.476 91 G HA2 0.419 4.925 3.960 0.910 0.000 0.286 91 G HA3 0.419 4.925 3.960 0.910 0.000 0.286 91 G C -0.171 174.686 174.900 -0.072 0.000 1.177 91 G CA 0.143 45.227 45.100 -0.026 0.000 0.870 91 G HN 0.195 nan 8.290 nan 0.000 0.528 92 S N 0.114 115.685 115.700 -0.215 0.000 2.475 92 S HA 0.453 5.469 4.470 0.910 0.000 0.281 92 S C -0.405 173.954 174.600 -0.402 0.000 1.198 92 S CA -0.739 57.359 58.200 -0.169 0.000 1.063 92 S CB 0.090 63.225 63.200 -0.109 0.000 0.972 92 S HN 0.557 nan 8.310 nan 0.000 0.486 93 H N 2.149 121.242 119.070 0.040 0.000 2.731 93 H HA 0.481 5.582 4.556 0.908 0.000 0.368 93 H C -0.552 174.814 175.328 0.063 0.000 1.168 93 H CA -0.539 55.525 56.048 0.026 0.000 1.181 93 H CB 2.035 31.880 29.762 0.138 0.000 1.743 93 H HN 0.500 nan 8.280 nan 0.000 0.547 94 T N 1.974 116.616 114.554 0.146 0.000 2.841 94 T HA 0.339 5.235 4.350 0.910 0.000 0.285 94 T C -0.258 174.594 174.700 0.254 0.000 0.991 94 T CA -0.619 61.569 62.100 0.146 0.000 0.966 94 T CB 1.398 70.293 68.868 0.045 0.000 0.962 94 T HN 0.170 nan 8.240 nan 0.000 0.438 95 V N 3.829 123.925 119.914 0.303 0.000 2.459 95 V HA 0.511 5.177 4.120 0.910 0.000 0.295 95 V C -0.241 176.018 176.094 0.275 0.000 1.029 95 V CA -0.758 61.759 62.300 0.363 0.000 0.874 95 V CB 1.784 33.870 31.823 0.439 0.000 0.985 95 V HN 0.811 nan 8.190 nan 0.000 0.438 96 Q N 3.079 123.035 119.800 0.260 0.000 2.377 96 Q HA 0.726 5.612 4.340 0.910 0.000 0.271 96 Q C -0.779 175.317 176.000 0.160 0.000 1.077 96 Q CA -0.791 55.119 55.803 0.178 0.000 0.820 96 Q CB 3.115 31.933 28.738 0.133 0.000 1.347 96 Q HN 0.672 nan 8.270 nan 0.000 0.444 97 R N 2.309 122.877 120.500 0.113 0.000 2.584 97 R HA 0.544 5.430 4.340 0.910 0.000 0.276 97 R C -1.812 174.583 176.300 0.158 0.000 1.046 97 R CA -0.478 55.601 56.100 -0.035 0.000 0.906 97 R CB 1.654 31.825 30.300 -0.215 0.000 1.215 97 R HN 0.623 nan 8.270 nan 0.000 0.449 98 M N 4.616 124.292 119.600 0.128 0.000 2.572 98 M HA 0.451 5.477 4.480 0.910 0.000 0.299 98 M C -2.016 174.423 176.300 0.231 0.000 1.205 98 M CA -0.667 54.714 55.300 0.134 0.000 0.876 98 M CB 2.193 34.921 32.600 0.214 0.000 1.728 98 M HN 0.722 nan 8.290 nan 0.000 0.458 99 Y N 0.195 120.653 120.300 0.263 0.000 2.581 99 Y HA 0.889 6.134 4.550 1.157 0.000 0.337 99 Y C -0.701 175.389 175.900 0.316 0.000 1.108 99 Y CA -0.660 57.663 58.100 0.372 0.000 1.033 99 Y CB 1.117 39.861 38.460 0.473 0.000 1.318 99 Y HN 0.903 nan 8.280 nan 0.000 0.459 100 G N -0.482 108.681 108.800 0.606 0.000 2.441 100 G HA2 0.541 5.047 3.960 0.910 0.000 0.294 100 G HA3 0.541 5.047 3.960 0.910 0.000 0.294 100 G C -1.779 173.442 174.900 0.534 0.000 1.393 100 G CA -0.469 44.923 45.100 0.487 0.000 0.796 100 G HN 1.611 nan 8.290 nan 0.000 0.494 101 c N -0.435 118.408 118.600 0.405 0.000 2.783 101 c HA 0.860 5.976 4.570 0.910 0.000 0.312 101 c C -1.416 172.809 174.090 0.225 0.000 1.182 101 c CA -1.265 55.257 56.329 0.322 0.000 1.432 101 c CB 1.552 44.240 42.510 0.297 0.000 1.933 101 c HN 0.654 nan 8.230 nan 0.000 0.473 102 D N 1.686 122.155 120.400 0.115 0.000 2.248 102 D HA 0.658 5.843 4.640 0.910 0.000 0.246 102 D C -0.039 176.225 176.300 -0.060 0.000 1.027 102 D CA -0.087 53.943 54.000 0.049 0.000 0.853 102 D CB 2.142 42.981 40.800 0.065 0.000 1.243 102 D HN 0.935 nan 8.370 nan 0.000 0.462 103 V N -1.224 118.691 119.914 0.002 0.000 2.864 103 V HA 0.968 5.633 4.120 0.910 0.000 0.314 103 V C 0.565 176.688 176.094 0.049 0.000 1.073 103 V CA -0.747 61.566 62.300 0.022 0.000 0.956 103 V CB 1.582 33.447 31.823 0.070 0.000 1.023 103 V HN 0.495 nan 8.190 nan 0.000 0.435 104 G N 0.780 109.625 108.800 0.075 0.000 2.509 104 G HA2 0.380 4.885 3.960 0.910 0.000 0.269 104 G HA3 0.380 4.885 3.960 0.910 0.000 0.269 104 G C 0.788 175.787 174.900 0.165 0.000 1.416 104 G CA 0.203 45.348 45.100 0.074 0.000 1.052 104 G HN 0.915 nan 8.290 nan 0.000 0.542 105 S N 0.062 115.830 115.700 0.115 0.000 2.399 105 S HA -0.131 4.885 4.470 0.910 0.000 0.231 105 S C 1.853 176.553 174.600 0.166 0.000 1.022 105 S CA 1.797 60.082 58.200 0.141 0.000 0.983 105 S CB -0.270 62.963 63.200 0.055 0.000 0.803 105 S HN 0.695 nan 8.310 nan 0.000 0.480 106 D N -1.444 119.034 120.400 0.130 0.000 2.349 106 D HA -0.070 5.116 4.640 0.910 0.000 0.224 106 D C -0.176 176.246 176.300 0.204 0.000 1.029 106 D CA -0.008 54.037 54.000 0.075 0.000 0.879 106 D CB -0.480 40.350 40.800 0.051 0.000 0.906 106 D HN 0.384 nan 8.370 nan 0.000 0.528 107 W N 0.582 121.913 121.300 0.052 0.000 3.750 107 W HA -0.217 4.995 4.660 0.919 0.000 0.329 107 W C -0.310 176.242 176.519 0.055 0.000 1.247 107 W CA -0.639 56.742 57.345 0.061 0.000 0.698 107 W CB -2.593 26.889 29.460 0.036 0.000 2.324 107 W HN 0.087 nan 8.180 nan 0.000 1.357 108 R N 0.279 120.927 120.500 0.246 0.000 2.407 108 R HA 0.408 5.294 4.340 0.910 0.000 0.303 108 R C 0.330 176.733 176.300 0.171 0.000 0.981 108 R CA -1.270 54.943 56.100 0.188 0.000 0.905 108 R CB 0.701 31.085 30.300 0.141 0.000 1.099 108 R HN -0.167 nan 8.270 nan 0.000 0.459 109 F N 3.042 123.023 119.950 0.052 0.000 2.568 109 F HA -0.204 4.863 4.527 0.900 0.000 0.394 109 F C 0.477 176.294 175.800 0.030 0.000 1.032 109 F CA 0.711 58.730 58.000 0.032 0.000 1.242 109 F CB 0.450 39.457 39.000 0.012 0.000 0.966 109 F HN 0.466 nan 8.300 nan 0.000 0.560 110 L N 5.042 125.817 121.223 -0.747 0.000 2.663 110 L HA 0.434 5.319 4.340 0.910 0.000 0.218 110 L C 0.084 176.452 176.870 -0.837 0.000 1.043 110 L CA 0.547 55.058 54.840 -0.548 0.000 0.876 110 L CB -0.020 41.888 42.059 -0.253 0.000 1.263 110 L HN 0.709 nan 8.230 nan 0.000 0.486 111 R N -1.529 118.300 120.500 -1.118 0.000 2.690 111 R HA 0.554 5.440 4.340 0.910 0.000 0.269 111 R C -1.445 174.520 176.300 -0.558 0.000 1.037 111 R CA -0.198 55.439 56.100 -0.771 0.000 0.877 111 R CB 1.446 31.484 30.300 -0.436 0.000 1.255 111 R HN 0.119 nan 8.270 nan 0.000 0.467 112 G N 1.645 110.259 108.800 -0.310 0.000 2.524 112 G HA2 0.665 5.171 3.960 0.910 0.000 0.310 112 G HA3 0.665 5.171 3.960 0.910 0.000 0.310 112 G C -1.933 172.770 174.900 -0.328 0.000 1.279 112 G CA -0.297 44.777 45.100 -0.044 0.000 0.974 112 G HN 0.336 nan 8.290 nan 0.000 0.484 113 Y N -0.347 120.112 120.300 0.265 0.000 2.512 113 Y HA 0.681 5.769 4.550 0.896 0.000 0.348 113 Y C -0.276 175.873 175.900 0.416 0.000 0.990 113 Y CA -0.950 57.316 58.100 0.276 0.000 1.033 113 Y CB 2.991 41.584 38.460 0.221 0.000 1.259 113 Y HN 0.795 nan 8.280 nan 0.000 0.461 114 H N 1.850 121.189 119.070 0.449 0.000 3.222 114 H HA 0.411 5.471 4.556 0.840 0.000 0.315 114 H C -1.650 173.981 175.328 0.505 0.000 1.116 114 H CA -0.640 55.688 56.048 0.466 0.000 1.511 114 H CB 0.938 30.944 29.762 0.408 0.000 2.059 114 H HN 0.725 nan 8.280 nan 0.000 0.420 115 Q N 3.520 123.333 119.800 0.022 0.000 2.534 115 Q HA 0.431 5.317 4.340 0.910 0.000 0.290 115 Q C -1.658 174.470 176.000 0.214 0.000 0.991 115 Q CA -1.124 54.800 55.803 0.202 0.000 0.783 115 Q CB 2.463 31.370 28.738 0.282 0.000 1.470 115 Q HN 0.471 nan 8.270 nan 0.000 0.406 116 Y N -0.560 119.879 120.300 0.231 0.000 2.536 116 Y HA 0.843 5.990 4.550 0.994 0.000 0.347 116 Y C -0.564 175.506 175.900 0.284 0.000 1.000 116 Y CA -0.968 57.292 58.100 0.268 0.000 1.051 116 Y CB 2.863 41.502 38.460 0.298 0.000 1.259 116 Y HN 0.875 nan 8.280 nan 0.000 0.468 117 A N 1.526 124.597 122.820 0.419 0.000 2.435 117 A HA 0.671 5.537 4.320 0.910 0.000 0.304 117 A C -2.505 175.297 177.584 0.364 0.000 1.064 117 A CA -0.621 51.624 52.037 0.347 0.000 0.727 117 A CB 1.223 20.358 19.000 0.226 0.000 1.284 117 A HN 0.623 nan 8.150 nan 0.000 0.415 118 Y N 1.459 121.860 120.300 0.168 0.000 2.331 118 Y HA 0.426 5.519 4.550 0.905 0.000 0.334 118 Y C -0.248 175.694 175.900 0.070 0.000 0.960 118 Y CA -1.092 57.060 58.100 0.087 0.000 1.130 118 Y CB 1.043 39.511 38.460 0.012 0.000 1.164 118 Y HN 0.883 nan 8.280 nan 0.000 0.458 119 D N 4.687 124.911 120.400 -0.294 0.000 2.708 119 D HA -0.190 4.996 4.640 0.910 0.000 0.236 119 D C 1.196 177.429 176.300 -0.113 0.000 1.146 119 D CA 1.920 55.756 54.000 -0.274 0.000 0.662 119 D CB -1.108 39.427 40.800 -0.442 0.000 1.059 119 D HN 1.256 nan 8.370 nan 0.000 0.428 120 G N -0.395 108.392 108.800 -0.022 0.000 2.179 120 G HA2 -0.355 4.151 3.960 0.910 0.000 0.260 120 G HA3 -0.355 4.151 3.960 0.910 0.000 0.260 120 G C 0.236 175.156 174.900 0.034 0.000 0.977 120 G CA 0.969 46.071 45.100 0.004 0.000 0.641 120 G HN 0.749 nan 8.290 nan 0.000 0.533 121 K N 0.346 120.784 120.400 0.064 0.000 2.318 121 K HA 0.648 5.513 4.320 0.910 0.000 0.249 121 K C -0.949 175.758 176.600 0.178 0.000 0.942 121 K CA -1.092 55.254 56.287 0.098 0.000 0.808 121 K CB 1.780 34.324 32.500 0.074 0.000 1.189 121 K HN -0.106 nan 8.250 nan 0.000 0.428 122 D N 1.764 122.263 120.400 0.164 0.000 2.583 122 D HA -0.103 5.083 4.640 0.910 0.000 0.232 122 D C -0.294 176.166 176.300 0.268 0.000 1.128 122 D CA 0.608 54.732 54.000 0.207 0.000 0.859 122 D CB 0.249 41.141 40.800 0.154 0.000 1.169 122 D HN 0.664 nan 8.370 nan 0.000 0.481 123 Y N 2.990 123.400 120.300 0.184 0.000 2.583 123 Y HA 0.363 5.458 4.550 0.907 0.000 0.270 123 Y C 0.227 176.189 175.900 0.103 0.000 1.113 123 Y CA -0.005 58.189 58.100 0.156 0.000 1.307 123 Y CB 0.693 39.270 38.460 0.194 0.000 1.369 123 Y HN 0.417 nan 8.280 nan 0.000 0.506 124 I N 0.926 121.672 120.570 0.294 0.000 2.722 124 I HA 0.679 5.395 4.170 0.910 0.000 0.295 124 I C -1.806 174.562 176.117 0.417 0.000 1.161 124 I CA -1.056 60.362 61.300 0.196 0.000 1.032 124 I CB 2.083 40.069 38.000 -0.022 0.000 1.244 124 I HN 0.190 nan 8.210 nan 0.000 0.421 125 A N 6.374 129.470 122.820 0.461 0.000 2.455 125 A HA 0.638 5.503 4.320 0.910 0.000 0.300 125 A C -1.648 176.264 177.584 0.547 0.000 1.040 125 A CA -0.523 51.810 52.037 0.494 0.000 0.697 125 A CB 1.639 20.830 19.000 0.318 0.000 1.265 125 A HN 0.636 nan 8.150 nan 0.000 0.407 126 L N 1.747 123.229 121.223 0.432 0.000 2.416 126 L HA 0.349 5.235 4.340 0.910 0.000 0.272 126 L C 0.435 177.300 176.870 -0.009 0.000 1.161 126 L CA 0.547 55.346 54.840 -0.069 0.000 0.845 126 L CB 0.210 42.167 42.059 -0.170 0.000 1.119 126 L HN 0.723 nan 8.230 nan 0.000 0.464 127 K N 3.034 123.375 120.400 -0.099 0.000 2.102 127 K HA 0.091 4.957 4.320 0.910 0.000 0.244 127 K C 0.766 177.337 176.600 -0.048 0.000 1.021 127 K CA -0.282 55.990 56.287 -0.025 0.000 0.913 127 K CB 0.613 33.103 32.500 -0.017 0.000 1.062 127 K HN 0.693 nan 8.250 nan 0.000 0.485 128 E N 1.114 121.298 120.200 -0.026 0.000 2.204 128 E HA -0.226 4.669 4.350 0.910 0.000 0.195 128 E C 0.971 177.555 176.600 -0.027 0.000 0.990 128 E CA 1.704 58.079 56.400 -0.042 0.000 0.821 128 E CB 0.099 29.780 29.700 -0.032 0.000 0.750 128 E HN 0.586 nan 8.360 nan 0.000 0.477 129 D N 0.064 120.447 120.400 -0.029 0.000 2.348 129 D HA -0.178 5.008 4.640 0.910 0.000 0.216 129 D C 1.132 177.405 176.300 -0.045 0.000 0.970 129 D CA 0.511 54.497 54.000 -0.023 0.000 0.889 129 D CB -0.301 40.486 40.800 -0.022 0.000 0.912 129 D HN 0.389 nan 8.370 nan 0.000 0.524 130 L N -1.830 119.341 121.223 -0.086 0.000 4.291 130 L HA -0.293 4.593 4.340 0.910 0.000 0.413 130 L C 1.111 177.881 176.870 -0.166 0.000 1.162 130 L CA 0.640 55.404 54.840 -0.127 0.000 0.961 130 L CB -1.609 40.413 42.059 -0.062 0.000 2.095 130 L HN 0.163 nan 8.230 nan 0.000 0.838 131 R N -1.330 119.070 120.500 -0.165 0.000 2.435 131 R HA 0.232 5.118 4.340 0.910 0.000 0.221 131 R C 0.549 176.739 176.300 -0.184 0.000 0.885 131 R CA 0.689 56.709 56.100 -0.134 0.000 1.018 131 R CB 0.872 31.144 30.300 -0.046 0.000 1.259 131 R HN 0.345 nan 8.270 nan 0.000 0.597 132 S N -0.577 114.986 115.700 -0.228 0.000 2.648 132 S HA 0.531 5.547 4.470 0.910 0.000 0.305 132 S C -1.162 173.260 174.600 -0.298 0.000 1.094 132 S CA -0.829 57.277 58.200 -0.156 0.000 0.983 132 S CB 1.345 64.538 63.200 -0.011 0.000 1.101 132 S HN 0.128 nan 8.310 nan 0.000 0.514 133 W N 0.169 121.537 121.300 0.113 0.000 2.761 133 W HA 0.540 5.732 4.660 0.887 0.000 0.340 133 W C -0.458 176.108 176.519 0.078 0.000 1.072 133 W CA -0.608 56.816 57.345 0.130 0.000 1.215 133 W CB 1.752 31.303 29.460 0.152 0.000 1.420 133 W HN 0.407 nan 8.180 nan 0.000 0.519 134 T N 2.680 117.436 114.554 0.337 0.000 2.770 134 T HA 0.599 5.495 4.350 0.910 0.000 0.297 134 T C -0.286 174.488 174.700 0.124 0.000 0.997 134 T CA -0.392 61.819 62.100 0.186 0.000 0.949 134 T CB 0.487 69.448 68.868 0.155 0.000 0.941 134 T HN 0.466 nan 8.240 nan 0.000 0.457 135 A N 2.305 125.139 122.820 0.023 0.000 2.276 135 A HA 0.750 5.616 4.320 0.910 0.000 0.316 135 A C 1.308 178.823 177.584 -0.115 0.000 1.229 135 A CA -0.620 51.345 52.037 -0.121 0.000 0.851 135 A CB 0.588 19.456 19.000 -0.221 0.000 1.165 135 A HN 0.917 nan 8.150 nan 0.000 0.513 136 A N 2.241 124.969 122.820 -0.153 0.000 2.014 136 A HA 0.299 5.165 4.320 0.910 0.000 0.218 136 A C 0.739 178.279 177.584 -0.072 0.000 1.163 136 A CA 1.841 53.836 52.037 -0.070 0.000 0.652 136 A CB -0.336 18.654 19.000 -0.018 0.000 0.808 136 A HN 0.958 nan 8.150 nan 0.000 0.449 137 D N -4.789 115.523 120.400 -0.146 0.000 2.946 137 D HA 0.240 5.425 4.640 0.910 0.000 0.337 137 D C 0.568 176.759 176.300 -0.181 0.000 1.332 137 D CA -0.656 53.285 54.000 -0.100 0.000 0.935 137 D CB -0.323 40.480 40.800 0.004 0.000 1.440 137 D HN -0.191 nan 8.370 nan 0.000 0.540 138 M N 0.078 119.593 119.600 -0.141 0.000 2.080 138 M HA -0.013 5.013 4.480 0.910 0.000 0.260 138 M C 2.093 178.193 176.300 -0.334 0.000 1.068 138 M CA 2.274 57.457 55.300 -0.195 0.000 1.109 138 M CB -1.574 30.948 32.600 -0.132 0.000 1.342 138 M HN 0.702 nan 8.290 nan 0.000 0.405 139 A N -0.068 122.528 122.820 -0.374 0.000 1.902 139 A HA -0.019 4.847 4.320 0.910 0.000 0.217 139 A C 2.337 179.534 177.584 -0.645 0.000 1.181 139 A CA 2.143 53.822 52.037 -0.597 0.000 0.623 139 A CB -0.896 17.737 19.000 -0.612 0.000 0.818 139 A HN 0.507 nan 8.150 nan 0.000 0.443 140 A N -1.137 121.287 122.820 -0.660 0.000 2.066 140 A HA -0.097 4.769 4.320 0.910 0.000 0.218 140 A C 2.013 179.184 177.584 -0.690 0.000 1.157 140 A CA 1.368 52.843 52.037 -0.935 0.000 0.670 140 A CB -0.409 17.915 19.000 -1.126 0.000 0.804 140 A HN 0.655 nan 8.150 nan 0.000 0.453 141 Q N -0.890 118.565 119.800 -0.575 0.000 2.167 141 Q HA -0.103 4.783 4.340 0.910 0.000 0.202 141 Q C 1.975 177.401 176.000 -0.957 0.000 0.970 141 Q CA 1.783 57.195 55.803 -0.651 0.000 0.855 141 Q CB -0.202 28.279 28.738 -0.428 0.000 0.911 141 Q HN 0.670 nan 8.270 nan 0.000 0.438 142 T N -0.027 114.095 114.554 -0.719 0.000 2.777 142 T HA -0.121 4.775 4.350 0.910 0.000 0.266 142 T C 1.864 176.239 174.700 -0.542 0.000 1.040 142 T CA 1.651 63.401 62.100 -0.583 0.000 1.141 142 T CB -0.338 68.142 68.868 -0.647 0.000 0.868 142 T HN 0.312 nan 8.240 nan 0.000 0.444 143 T N 1.694 115.871 114.554 -0.627 0.000 2.746 143 T HA -0.078 4.818 4.350 0.910 0.000 0.267 143 T C 1.959 176.117 174.700 -0.903 0.000 1.039 143 T CA 1.208 62.854 62.100 -0.757 0.000 1.142 143 T CB -0.163 68.201 68.868 -0.840 0.000 0.866 143 T HN 0.392 nan 8.240 nan 0.000 0.444 144 K N 0.077 120.009 120.400 -0.780 0.000 2.026 144 K HA -0.197 4.669 4.320 0.910 0.000 0.208 144 K C 2.248 178.663 176.600 -0.309 0.000 1.048 144 K CA 1.425 57.355 56.287 -0.595 0.000 0.929 144 K CB -0.121 32.116 32.500 -0.439 0.000 0.713 144 K HN 0.415 nan 8.250 nan 0.000 0.439 145 H N 0.853 119.789 119.070 -0.222 0.000 2.353 145 H HA -0.054 5.049 4.556 0.912 0.000 0.300 145 H C 2.012 177.278 175.328 -0.104 0.000 1.090 145 H CA 1.142 57.112 56.048 -0.130 0.000 1.327 145 H CB -0.144 29.545 29.762 -0.122 0.000 1.383 145 H HN 0.216 nan 8.280 nan 0.000 0.508 146 K N -0.069 120.303 120.400 -0.047 0.000 2.009 146 K HA -0.178 4.688 4.320 0.910 0.000 0.210 146 K C 2.134 178.803 176.600 0.113 0.000 1.049 146 K CA 1.323 57.607 56.287 -0.004 0.000 0.929 146 K CB -0.197 32.259 32.500 -0.073 0.000 0.714 146 K HN 0.295 nan 8.250 nan 0.000 0.440 147 W N 1.733 122.916 121.300 -0.195 0.000 2.425 147 W HA -0.071 5.135 4.660 0.910 0.000 0.277 147 W C 1.830 178.294 176.519 -0.093 0.000 1.231 147 W CA 0.554 57.772 57.345 -0.213 0.000 1.248 147 W CB -0.627 28.520 29.460 -0.522 0.000 1.117 147 W HN 0.268 nan 8.180 nan 0.000 0.568 148 E N -0.221 120.059 120.200 0.134 0.000 2.072 148 E HA -0.102 4.793 4.350 0.910 0.000 0.190 148 E C 2.355 178.872 176.600 -0.137 0.000 0.982 148 E CA 1.358 57.802 56.400 0.073 0.000 0.803 148 E CB -0.392 29.370 29.700 0.104 0.000 0.755 148 E HN 0.095 nan 8.360 nan 0.000 0.453 149 A N 1.137 123.921 122.820 -0.060 0.000 1.969 149 A HA -0.010 4.856 4.320 0.910 0.000 0.218 149 A C 2.199 179.760 177.584 -0.039 0.000 1.169 149 A CA 1.459 53.450 52.037 -0.077 0.000 0.635 149 A CB -0.273 18.732 19.000 0.009 0.000 0.810 149 A HN 0.255 nan 8.150 nan 0.000 0.445 150 A N -1.959 120.874 122.820 0.022 0.000 2.275 150 A HA 0.243 5.109 4.320 0.910 0.000 0.212 150 A C 0.525 178.208 177.584 0.165 0.000 1.201 150 A CA 0.201 52.303 52.037 0.109 0.000 0.843 150 A CB -0.581 18.475 19.000 0.093 0.000 0.873 150 A HN 0.582 nan 8.150 nan 0.000 0.492 151 H N -1.301 117.830 119.070 0.102 0.000 2.677 151 H HA -0.134 4.967 4.556 0.908 0.000 0.321 151 H C 1.043 176.421 175.328 0.084 0.000 1.171 151 H CA 0.580 56.689 56.048 0.103 0.000 1.139 151 H CB -1.805 27.992 29.762 0.059 0.000 1.515 151 H HN 0.298 nan 8.280 nan 0.000 0.423 152 V N -0.226 119.776 119.914 0.147 0.000 2.453 152 V HA -0.197 4.469 4.120 0.910 0.000 0.247 152 V C 2.573 178.764 176.094 0.162 0.000 1.048 152 V CA 1.854 64.181 62.300 0.045 0.000 1.049 152 V CB -0.425 31.248 31.823 -0.250 0.000 0.672 152 V HN 0.704 nan 8.190 nan 0.000 0.457 153 A N 0.093 123.113 122.820 0.333 0.000 1.933 153 A HA -0.239 4.627 4.320 0.910 0.000 0.218 153 A C 2.116 179.722 177.584 0.037 0.000 1.175 153 A CA 1.949 54.072 52.037 0.143 0.000 0.628 153 A CB -0.432 18.561 19.000 -0.011 0.000 0.814 153 A HN 0.549 nan 8.150 nan 0.000 0.444 154 E N -0.600 119.648 120.200 0.080 0.000 2.077 154 E HA -0.221 4.675 4.350 0.910 0.000 0.193 154 E C 2.176 178.783 176.600 0.013 0.000 0.989 154 E CA 1.532 57.959 56.400 0.045 0.000 0.800 154 E CB -0.214 29.534 29.700 0.080 0.000 0.746 154 E HN 0.797 nan 8.360 nan 0.000 0.452 155 Q N 0.055 119.863 119.800 0.013 0.000 2.079 155 Q HA -0.119 4.767 4.340 0.910 0.000 0.200 155 Q C 2.071 178.050 176.000 -0.035 0.000 0.974 155 Q CA 0.950 56.741 55.803 -0.021 0.000 0.840 155 Q CB -0.011 28.701 28.738 -0.044 0.000 0.898 155 Q HN 0.290 nan 8.270 nan 0.000 0.430 156 L N 0.231 121.420 121.223 -0.056 0.000 2.056 156 L HA -0.175 4.711 4.340 0.910 0.000 0.207 156 L C 2.800 179.677 176.870 0.012 0.000 1.078 156 L CA 1.285 56.086 54.840 -0.065 0.000 0.749 156 L CB -0.414 41.568 42.059 -0.129 0.000 0.901 156 L HN 0.245 nan 8.230 nan 0.000 0.433 157 R N 0.321 120.808 120.500 -0.022 0.000 2.091 157 R HA -0.223 4.663 4.340 0.910 0.000 0.238 157 R C 2.218 178.482 176.300 -0.061 0.000 1.136 157 R CA 1.633 57.705 56.100 -0.046 0.000 0.959 157 R CB -0.288 29.973 30.300 -0.064 0.000 0.856 157 R HN 0.358 nan 8.270 nan 0.000 0.437 158 A N 0.051 122.852 122.820 -0.032 0.000 1.933 158 A HA -0.220 4.646 4.320 0.910 0.000 0.218 158 A C 1.994 179.579 177.584 0.002 0.000 1.175 158 A CA 1.361 53.379 52.037 -0.032 0.000 0.628 158 A CB -0.783 18.211 19.000 -0.010 0.000 0.814 158 A HN 0.661 nan 8.150 nan 0.000 0.444 159 Y N 0.391 120.653 120.300 -0.064 0.000 2.184 159 Y HA -0.077 5.035 4.550 0.937 0.000 0.290 159 Y C 1.907 177.811 175.900 0.006 0.000 1.129 159 Y CA 1.792 59.871 58.100 -0.035 0.000 1.144 159 Y CB -0.256 38.157 38.460 -0.078 0.000 0.995 159 Y HN 0.191 nan 8.280 nan 0.000 0.513 160 L N -0.040 121.185 121.223 0.003 0.000 2.093 160 L HA -0.151 4.735 4.340 0.910 0.000 0.208 160 L C 2.041 178.867 176.870 -0.073 0.000 1.085 160 L CA 1.691 56.541 54.840 0.018 0.000 0.755 160 L CB -0.435 41.743 42.059 0.199 0.000 0.904 160 L HN 0.260 nan 8.230 nan 0.000 0.435 161 E N -0.664 119.349 120.200 -0.311 0.000 2.447 161 E HA 0.024 4.920 4.350 0.910 0.000 0.195 161 E C 1.582 177.992 176.600 -0.317 0.000 1.028 161 E CA 0.424 56.423 56.400 -0.669 0.000 0.876 161 E CB 0.380 29.572 29.700 -0.847 0.000 0.885 161 E HN 0.512 nan 8.360 nan 0.000 0.500 162 G N 0.419 109.098 108.800 -0.202 0.000 2.487 162 G HA2 -0.081 4.425 3.960 0.910 0.000 0.212 162 G HA3 -0.081 4.425 3.960 0.910 0.000 0.212 162 G C 1.351 176.197 174.900 -0.091 0.000 1.988 162 G CA 0.425 45.453 45.100 -0.120 0.000 0.724 162 G HN 0.051 nan 8.290 nan 0.000 0.755 163 T N 0.773 115.282 114.554 -0.076 0.000 2.620 163 T HA -0.314 4.582 4.350 0.910 0.000 0.267 163 T C 2.303 176.976 174.700 -0.045 0.000 1.044 163 T CA 1.730 63.839 62.100 0.015 0.000 1.161 163 T CB -0.950 67.963 68.868 0.075 0.000 0.862 163 T HN 0.388 nan 8.240 nan 0.000 0.438 164 c N 1.182 119.531 118.600 -0.419 0.000 2.398 164 c HA -0.091 5.025 4.570 0.910 0.000 0.276 164 c C 2.820 176.908 174.090 -0.004 0.000 1.222 164 c CA 0.903 57.068 56.329 -0.273 0.000 1.746 164 c CB -1.323 40.976 42.510 -0.352 0.000 2.039 164 c HN 0.438 nan 8.230 nan 0.000 0.470 165 V N 0.660 120.573 119.914 -0.002 0.000 2.427 165 V HA -0.176 4.490 4.120 0.910 0.000 0.248 165 V C 2.385 178.463 176.094 -0.026 0.000 1.051 165 V CA 2.377 64.696 62.300 0.033 0.000 1.048 165 V CB -0.773 31.107 31.823 0.096 0.000 0.666 165 V HN 0.617 nan 8.190 nan 0.000 0.456 166 E N -1.065 119.112 120.200 -0.039 0.000 2.051 166 E HA -0.241 4.655 4.350 0.910 0.000 0.192 166 E C 2.031 178.479 176.600 -0.255 0.000 0.991 166 E CA 1.754 58.072 56.400 -0.137 0.000 0.799 166 E CB -0.218 29.383 29.700 -0.165 0.000 0.748 166 E HN 0.715 nan 8.360 nan 0.000 0.449 167 W N 0.626 121.786 121.300 -0.234 0.000 2.436 167 W HA -0.046 5.171 4.660 0.928 0.000 0.284 167 W C 2.082 178.206 176.519 -0.659 0.000 1.225 167 W CA 0.049 57.115 57.345 -0.465 0.000 1.271 167 W CB -0.324 28.907 29.460 -0.380 0.000 1.114 167 W HN 0.119 nan 8.180 nan 0.000 0.559 168 L N 1.255 122.392 121.223 -0.144 0.000 2.017 168 L HA -0.155 4.731 4.340 0.910 0.000 0.208 168 L C 2.312 178.988 176.870 -0.323 0.000 1.073 168 L CA 1.936 56.695 54.840 -0.135 0.000 0.745 168 L CB -0.894 41.133 42.059 -0.054 0.000 0.894 168 L HN -0.067 nan 8.230 nan 0.000 0.432 169 R N -0.653 119.636 120.500 -0.353 0.000 2.081 169 R HA -0.188 4.698 4.340 0.910 0.000 0.235 169 R C 2.425 178.535 176.300 -0.317 0.000 1.131 169 R CA 1.630 57.462 56.100 -0.446 0.000 0.960 169 R CB -0.540 29.664 30.300 -0.159 0.000 0.856 169 R HN 0.431 nan 8.270 nan 0.000 0.436 170 R N 0.282 120.600 120.500 -0.303 0.000 2.081 170 R HA -0.184 4.702 4.340 0.910 0.000 0.235 170 R C 1.780 177.992 176.300 -0.145 0.000 1.131 170 R CA 1.579 57.522 56.100 -0.263 0.000 0.960 170 R CB -0.256 29.785 30.300 -0.432 0.000 0.856 170 R HN 0.176 nan 8.270 nan 0.000 0.436 171 Y N 0.989 121.184 120.300 -0.176 0.000 2.181 171 Y HA -0.135 4.953 4.550 0.898 0.000 0.288 171 Y C 2.197 177.784 175.900 -0.522 0.000 1.146 171 Y CA 0.797 58.718 58.100 -0.297 0.000 1.164 171 Y CB -0.700 37.574 38.460 -0.310 0.000 0.982 171 Y HN 0.044 nan 8.280 nan 0.000 0.515 172 L N -0.430 120.571 121.223 -0.370 0.000 2.012 172 L HA -0.238 4.648 4.340 0.910 0.000 0.210 172 L C 2.506 179.227 176.870 -0.248 0.000 1.073 172 L CA 1.836 56.385 54.840 -0.485 0.000 0.748 172 L CB -0.448 41.082 42.059 -0.882 0.000 0.891 172 L HN 0.128 nan 8.230 nan 0.000 0.431 173 E N 0.722 120.854 120.200 -0.113 0.000 2.028 173 E HA -0.188 4.708 4.350 0.910 0.000 0.191 173 E C 1.837 178.406 176.600 -0.052 0.000 0.988 173 E CA 1.739 58.142 56.400 0.005 0.000 0.799 173 E CB -0.147 29.585 29.700 0.054 0.000 0.755 173 E HN 0.418 nan 8.360 nan 0.000 0.447 174 N N -0.975 117.690 118.700 -0.059 0.000 2.166 174 N HA -0.093 5.193 4.740 0.910 0.000 0.186 174 N C 1.179 176.651 175.510 -0.064 0.000 1.019 174 N CA 0.909 53.951 53.050 -0.014 0.000 0.856 174 N CB -0.119 38.415 38.487 0.078 0.000 0.993 174 N HN 0.197 nan 8.380 nan 0.000 0.426 175 G N 0.881 109.498 108.800 -0.306 0.000 3.609 175 G HA2 -0.012 4.494 3.960 0.910 0.000 0.280 175 G HA3 -0.012 4.494 3.960 0.910 0.000 0.280 175 G C 0.969 175.629 174.900 -0.400 0.000 1.155 175 G CA -0.387 44.391 45.100 -0.537 0.000 0.876 175 G HN 0.127 nan 8.290 nan 0.000 0.535 176 K N 0.877 121.154 120.400 -0.204 0.000 2.059 176 K HA -0.208 4.658 4.320 0.910 0.000 0.212 176 K C 1.913 178.467 176.600 -0.078 0.000 1.050 176 K CA 1.756 57.974 56.287 -0.114 0.000 0.927 176 K CB -0.137 32.345 32.500 -0.030 0.000 0.714 176 K HN 0.437 nan 8.250 nan 0.000 0.447 177 E N -0.541 119.626 120.200 -0.054 0.000 2.065 177 E HA -0.189 4.707 4.350 0.910 0.000 0.201 177 E C 1.986 178.561 176.600 -0.043 0.000 1.016 177 E CA 2.247 58.632 56.400 -0.024 0.000 0.818 177 E CB -0.056 29.645 29.700 0.001 0.000 0.749 177 E HN 0.447 nan 8.360 nan 0.000 0.453 178 T N 0.939 115.445 114.554 -0.079 0.000 2.735 178 T HA -0.023 4.873 4.350 0.910 0.000 0.256 178 T C 1.965 176.574 174.700 -0.153 0.000 1.042 178 T CA 0.663 62.701 62.100 -0.103 0.000 1.147 178 T CB -0.146 68.718 68.868 -0.008 0.000 0.865 178 T HN 0.062 nan 8.240 nan 0.000 0.421 179 L N 0.710 121.804 121.223 -0.214 0.000 2.217 179 L HA 0.039 4.925 4.340 0.910 0.000 0.211 179 L C 2.072 178.963 176.870 0.034 0.000 1.107 179 L CA 1.123 55.882 54.840 -0.135 0.000 0.783 179 L CB -0.407 41.413 42.059 -0.398 0.000 0.919 179 L HN 0.300 nan 8.230 nan 0.000 0.442 180 Q N 0.489 120.300 119.800 0.018 0.000 2.201 180 Q HA 0.088 4.974 4.340 0.910 0.000 0.217 180 Q C 0.212 176.307 176.000 0.158 0.000 0.860 180 Q CA -0.240 55.641 55.803 0.129 0.000 0.984 180 Q CB 0.358 29.165 28.738 0.115 0.000 1.095 180 Q HN 0.411 nan 8.270 nan 0.000 0.477 181 R N -0.193 120.398 120.500 0.152 0.000 2.459 181 R HA 0.362 5.248 4.340 0.910 0.000 0.281 181 R C -0.754 175.719 176.300 0.289 0.000 1.050 181 R CA 0.002 56.196 56.100 0.156 0.000 1.055 181 R CB 1.091 31.429 30.300 0.063 0.000 1.045 181 R HN -0.289 nan 8.270 nan 0.000 0.495 182 T N 2.751 117.453 114.554 0.246 0.000 2.833 182 T HA 0.213 5.109 4.350 0.910 0.000 0.297 182 T C -1.500 173.362 174.700 0.270 0.000 1.015 182 T CA -0.664 61.608 62.100 0.287 0.000 0.963 182 T CB 0.924 69.916 68.868 0.207 0.000 0.955 182 T HN 0.552 nan 8.240 nan 0.000 0.449 183 D N 2.951 123.560 120.400 0.348 0.000 2.414 183 D HA 0.501 5.687 4.640 0.910 0.000 0.232 183 D C 0.045 176.486 176.300 0.236 0.000 1.070 183 D CA -0.312 53.844 54.000 0.261 0.000 0.839 183 D CB 1.598 42.543 40.800 0.242 0.000 1.079 183 D HN 0.636 nan 8.370 nan 0.000 0.521 184 A N 4.108 127.023 122.820 0.159 0.000 2.462 184 A HA 0.398 5.263 4.320 0.910 0.000 0.243 184 A C -2.065 175.546 177.584 0.044 0.000 1.076 184 A CA -0.843 51.238 52.037 0.073 0.000 0.773 184 A CB -0.130 18.918 19.000 0.081 0.000 1.010 184 A HN 0.313 nan 8.150 nan 0.000 0.493 185 P HA 0.136 nan 4.420 nan 0.000 0.271 185 P C -0.938 176.417 177.300 0.092 0.000 1.216 185 P CA -0.028 63.112 63.100 0.067 0.000 0.776 185 P CB 0.547 32.176 31.700 -0.117 0.000 0.881 186 K N 2.228 122.719 120.400 0.151 0.000 2.276 186 K HA 0.314 5.180 4.320 0.910 0.000 0.285 186 K C 0.690 177.403 176.600 0.188 0.000 1.062 186 K CA -0.204 56.163 56.287 0.133 0.000 0.918 186 K CB 0.487 33.057 32.500 0.115 0.000 1.055 186 K HN 0.508 nan 8.250 nan 0.000 0.477 187 T N -0.067 114.584 114.554 0.162 0.000 2.950 187 T HA 0.563 5.459 4.350 0.910 0.000 0.288 187 T C -0.235 174.631 174.700 0.278 0.000 1.035 187 T CA -0.691 61.526 62.100 0.195 0.000 1.028 187 T CB 1.693 70.617 68.868 0.093 0.000 1.109 187 T HN 0.831 nan 8.240 nan 0.000 0.514 188 H N -0.148 119.030 119.070 0.179 0.000 2.951 188 H HA 0.385 5.487 4.556 0.910 0.000 0.292 188 H C -2.283 173.242 175.328 0.328 0.000 1.412 188 H CA -1.043 55.116 56.048 0.185 0.000 1.206 188 H CB 0.796 30.624 29.762 0.111 0.000 1.862 188 H HN 0.723 nan 8.280 nan 0.000 0.502 189 M N 1.901 121.687 119.600 0.311 0.000 2.535 189 M HA 0.420 5.446 4.480 0.910 0.000 0.314 189 M C -0.423 176.228 176.300 0.584 0.000 1.153 189 M CA -0.668 54.880 55.300 0.413 0.000 0.924 189 M CB 2.535 35.490 32.600 0.592 0.000 1.710 189 M HN 0.818 nan 8.290 nan 0.000 0.451 190 T N -2.040 112.774 114.554 0.433 0.000 2.908 190 T HA 0.524 5.420 4.350 0.910 0.000 0.290 190 T C -1.097 173.610 174.700 0.011 0.000 1.034 190 T CA -0.732 61.568 62.100 0.333 0.000 1.010 190 T CB 1.705 70.748 68.868 0.290 0.000 1.068 190 T HN 0.714 nan 8.240 nan 0.000 0.481 191 H N 1.048 119.962 119.070 -0.261 0.000 2.589 191 H HA 0.477 5.578 4.556 0.910 0.000 0.351 191 H C -1.762 173.459 175.328 -0.179 0.000 1.074 191 H CA -0.368 55.374 56.048 -0.509 0.000 1.203 191 H CB 1.663 30.744 29.762 -1.136 0.000 1.558 191 H HN 0.974 nan 8.280 nan 0.000 0.522 192 H N 3.096 121.885 119.070 -0.468 0.000 2.934 192 H HA 0.503 5.605 4.556 0.910 0.000 0.340 192 H C -1.392 173.757 175.328 -0.299 0.000 1.008 192 H CA -0.184 55.722 56.048 -0.237 0.000 1.317 192 H CB 1.120 30.779 29.762 -0.172 0.000 1.670 192 H HN 0.780 nan 8.280 nan 0.000 0.516 193 A N 3.853 126.269 122.820 -0.674 0.000 2.492 193 A HA 0.365 5.231 4.320 0.910 0.000 0.254 193 A C 1.275 178.426 177.584 -0.721 0.000 1.091 193 A CA 0.284 51.989 52.037 -0.553 0.000 0.768 193 A CB -0.187 18.639 19.000 -0.291 0.000 1.028 193 A HN 0.983 nan 8.150 nan 0.000 0.498 194 V N 0.804 120.454 119.914 -0.440 0.000 3.263 194 V HA 0.280 4.946 4.120 0.910 0.000 0.248 194 V C 0.757 176.739 176.094 -0.187 0.000 1.145 194 V CA 1.361 63.492 62.300 -0.282 0.000 1.107 194 V CB -1.097 30.602 31.823 -0.206 0.000 0.797 194 V HN 1.279 nan 8.190 nan 0.000 0.467 195 S N -0.500 115.082 115.700 -0.197 0.000 2.790 195 S HA 0.393 5.409 4.470 0.910 0.000 0.292 195 S C -0.168 174.393 174.600 -0.065 0.000 1.197 195 S CA 0.058 58.195 58.200 -0.105 0.000 0.851 195 S CB 1.217 64.351 63.200 -0.110 0.000 1.217 195 S HN 0.216 nan 8.310 nan 0.000 0.526 196 D N 0.774 121.220 120.400 0.076 0.000 2.347 196 D HA 0.028 5.214 4.640 0.910 0.000 0.213 196 D C 0.966 177.359 176.300 0.154 0.000 0.985 196 D CA 1.052 55.109 54.000 0.096 0.000 0.879 196 D CB -0.310 40.544 40.800 0.090 0.000 0.919 196 D HN 0.804 nan 8.370 nan 0.000 0.526 197 H N -1.264 117.772 119.070 -0.055 0.000 3.182 197 H HA 0.468 5.570 4.556 0.910 0.000 0.254 197 H C -0.270 175.018 175.328 -0.068 0.000 1.197 197 H CA -0.329 55.690 56.048 -0.049 0.000 1.061 197 H CB 0.365 30.106 29.762 -0.035 0.000 1.722 197 H HN -0.033 nan 8.280 nan 0.000 0.662 198 E N 0.581 120.475 120.200 -0.510 0.000 2.367 198 E HA 0.773 5.669 4.350 0.910 0.000 0.273 198 E C -1.318 175.071 176.600 -0.351 0.000 0.903 198 E CA -1.103 55.040 56.400 -0.428 0.000 0.764 198 E CB 2.964 32.366 29.700 -0.496 0.000 1.252 198 E HN 0.386 nan 8.360 nan 0.000 0.446 199 A N 0.977 123.570 122.820 -0.377 0.000 2.587 199 A HA 0.626 5.491 4.320 0.910 0.000 0.293 199 A C -0.973 176.296 177.584 -0.526 0.000 1.087 199 A CA -0.640 51.100 52.037 -0.494 0.000 0.692 199 A CB 1.961 20.577 19.000 -0.640 0.000 1.291 199 A HN 0.407 nan 8.150 nan 0.000 0.407 200 T N 2.127 116.372 114.554 -0.516 0.000 2.743 200 T HA 0.482 5.378 4.350 0.910 0.000 0.293 200 T C -0.690 173.693 174.700 -0.528 0.000 0.945 200 T CA -0.044 61.793 62.100 -0.438 0.000 1.030 200 T CB 0.257 68.964 68.868 -0.267 0.000 0.912 200 T HN 0.349 nan 8.240 nan 0.000 0.483 201 L N 4.108 125.004 121.223 -0.544 0.000 2.287 201 L HA 0.533 5.419 4.340 0.910 0.000 0.287 201 L C 0.202 176.964 176.870 -0.180 0.000 1.022 201 L CA -0.439 54.142 54.840 -0.433 0.000 0.814 201 L CB 1.199 42.915 42.059 -0.571 0.000 1.217 201 L HN 0.551 nan 8.230 nan 0.000 0.420 202 R N 3.068 123.563 120.500 -0.009 0.000 2.494 202 R HA 0.501 5.387 4.340 0.910 0.000 0.305 202 R C -1.258 175.137 176.300 0.160 0.000 0.959 202 R CA -0.391 55.706 56.100 -0.005 0.000 0.864 202 R CB 1.368 31.446 30.300 -0.370 0.000 1.159 202 R HN 0.696 nan 8.270 nan 0.000 0.446 203 c N 6.432 125.144 118.600 0.187 0.000 2.281 203 c HA 0.583 5.699 4.570 0.910 0.000 0.325 203 c C -1.125 172.940 174.090 -0.041 0.000 1.282 203 c CA -0.649 55.706 56.329 0.043 0.000 1.640 203 c CB -0.506 41.852 42.510 -0.254 0.000 2.288 203 c HN 0.899 nan 8.230 nan 0.000 0.507 204 W N 4.132 125.385 121.300 -0.078 0.000 2.551 204 W HA 0.642 5.847 4.660 0.909 0.000 0.330 204 W C -0.059 176.490 176.519 0.050 0.000 1.063 204 W CA -0.441 56.901 57.345 -0.005 0.000 1.222 204 W CB 1.600 30.926 29.460 -0.223 0.000 1.349 204 W HN 0.898 nan 8.180 nan 0.000 0.536 205 A N 4.125 127.205 122.820 0.434 0.000 2.332 205 A HA 0.849 5.715 4.320 0.910 0.000 0.300 205 A C -1.348 176.588 177.584 0.586 0.000 1.153 205 A CA -0.523 51.728 52.037 0.356 0.000 0.764 205 A CB 0.515 19.566 19.000 0.085 0.000 1.174 205 A HN 0.686 nan 8.150 nan 0.000 0.467 206 L N 0.943 122.454 121.223 0.480 0.000 2.279 206 L HA 0.538 5.424 4.340 0.910 0.000 0.262 206 L C 0.675 177.715 176.870 0.283 0.000 1.019 206 L CA -0.933 54.129 54.840 0.370 0.000 0.823 206 L CB 1.902 44.105 42.059 0.240 0.000 1.358 206 L HN 0.872 nan 8.230 nan 0.000 0.432 207 S N 0.493 116.252 115.700 0.098 0.000 3.427 207 S HA -0.232 4.784 4.470 0.910 0.000 0.373 207 S C -0.367 174.308 174.600 0.125 0.000 0.973 207 S CA 0.814 59.040 58.200 0.043 0.000 1.218 207 S CB -2.307 60.926 63.200 0.055 0.000 0.912 207 S HN 0.497 nan 8.310 nan 0.000 0.483 208 F N -1.621 118.408 119.950 0.133 0.000 2.497 208 F HA 0.901 5.974 4.527 0.909 0.000 0.331 208 F C -0.360 175.657 175.800 0.362 0.000 1.060 208 F CA -1.890 56.171 58.000 0.102 0.000 0.989 208 F CB 0.820 39.712 39.000 -0.179 0.000 1.245 208 F HN 0.087 nan 8.300 nan 0.000 0.486 209 Y N 1.891 122.483 120.300 0.485 0.000 2.424 209 Y HA 0.469 5.564 4.550 0.907 0.000 0.323 209 Y C -2.958 173.242 175.900 0.499 0.000 1.174 209 Y CA -2.183 56.205 58.100 0.480 0.000 1.060 209 Y CB 2.183 40.832 38.460 0.315 0.000 1.314 209 Y HN 0.502 nan 8.280 nan 0.000 0.439 210 P HA 0.291 nan 4.420 nan 0.000 0.297 210 P C 0.024 177.297 177.300 -0.045 0.000 1.303 210 P CA 0.421 63.131 63.100 -0.650 0.000 0.753 210 P CB 0.774 32.108 31.700 -0.609 0.000 1.281 211 A N -1.154 121.447 122.820 -0.365 0.000 1.933 211 A HA -0.156 4.710 4.320 0.910 0.000 0.218 211 A C 1.163 178.737 177.584 -0.016 0.000 1.175 211 A CA 1.066 52.855 52.037 -0.412 0.000 0.628 211 A CB -1.317 17.128 19.000 -0.925 0.000 0.814 211 A HN 0.655 nan 8.150 nan 0.000 0.444 212 E N -0.390 119.744 120.200 -0.111 0.000 2.465 212 E HA 0.343 5.239 4.350 0.910 0.000 0.260 212 E C -0.723 175.838 176.600 -0.065 0.000 0.980 212 E CA 0.219 56.554 56.400 -0.108 0.000 0.927 212 E CB 0.157 29.757 29.700 -0.168 0.000 0.934 212 E HN 0.462 nan 8.360 nan 0.000 0.459 213 I N 2.419 122.951 120.570 -0.064 0.000 2.882 213 I HA 0.207 4.923 4.170 0.910 0.000 0.298 213 I C -1.497 174.568 176.117 -0.087 0.000 1.462 213 I CA -0.369 60.885 61.300 -0.077 0.000 1.000 213 I CB 2.470 40.325 38.000 -0.240 0.000 1.340 213 I HN 0.399 nan 8.210 nan 0.000 0.462 214 T N 6.588 121.093 114.554 -0.081 0.000 2.809 214 T HA 0.613 5.509 4.350 0.910 0.000 0.284 214 T C -1.240 173.419 174.700 -0.068 0.000 0.992 214 T CA -0.293 61.769 62.100 -0.065 0.000 0.957 214 T CB 1.324 70.162 68.868 -0.050 0.000 0.942 214 T HN 0.345 nan 8.240 nan 0.000 0.439 215 L N 4.729 125.913 121.223 -0.064 0.000 2.457 215 L HA 0.681 5.567 4.340 0.910 0.000 0.266 215 L C -0.146 176.692 176.870 -0.053 0.000 0.979 215 L CA -0.005 54.789 54.840 -0.076 0.000 0.857 215 L CB 1.292 43.299 42.059 -0.085 0.000 1.213 215 L HN 0.845 nan 8.230 nan 0.000 0.418 216 T N -0.350 114.175 114.554 -0.047 0.000 2.887 216 T HA 0.667 5.563 4.350 0.910 0.000 0.292 216 T C -0.971 173.741 174.700 0.020 0.000 1.087 216 T CA -0.685 61.426 62.100 0.019 0.000 1.009 216 T CB 1.196 70.086 68.868 0.037 0.000 1.203 216 T HN 0.433 nan 8.240 nan 0.000 0.518 217 W N 0.336 121.714 121.300 0.130 0.000 2.689 217 W HA 0.657 5.863 4.660 0.910 0.000 0.340 217 W C -0.034 176.583 176.519 0.162 0.000 1.060 217 W CA -0.576 56.882 57.345 0.189 0.000 1.218 217 W CB 2.084 31.654 29.460 0.184 0.000 1.410 217 W HN 0.679 nan 8.180 nan 0.000 0.528 218 Q N 1.831 121.940 119.800 0.514 0.000 2.423 218 Q HA 0.484 5.370 4.340 0.910 0.000 0.278 218 Q C -1.006 175.086 176.000 0.153 0.000 1.097 218 Q CA -1.343 54.613 55.803 0.255 0.000 0.809 218 Q CB 3.156 31.989 28.738 0.158 0.000 1.391 218 Q HN 0.380 nan 8.270 nan 0.000 0.428 219 R N 1.627 122.089 120.500 -0.063 0.000 2.360 219 R HA 0.191 5.077 4.340 0.910 0.000 0.318 219 R C -1.051 175.154 176.300 -0.159 0.000 0.950 219 R CA -0.137 55.761 56.100 -0.337 0.000 0.837 219 R CB 0.580 30.559 30.300 -0.535 0.000 1.165 219 R HN 0.640 nan 8.270 nan 0.000 0.458 220 D N 3.572 123.905 120.400 -0.111 0.000 2.811 220 D HA -0.188 4.998 4.640 0.910 0.000 0.231 220 D C 0.766 177.060 176.300 -0.009 0.000 1.157 220 D CA 2.025 56.000 54.000 -0.042 0.000 0.716 220 D CB -1.057 39.711 40.800 -0.053 0.000 1.077 220 D HN 1.064 nan 8.370 nan 0.000 0.428 221 G N -1.410 107.401 108.800 0.018 0.000 2.179 221 G HA2 -0.325 4.181 3.960 0.910 0.000 0.260 221 G HA3 -0.325 4.181 3.960 0.910 0.000 0.260 221 G C -0.013 174.874 174.900 -0.021 0.000 0.977 221 G CA 0.469 45.577 45.100 0.014 0.000 0.641 221 G HN 0.379 nan 8.290 nan 0.000 0.533 222 E N 1.144 121.331 120.200 -0.022 0.000 2.204 222 E HA 0.391 5.287 4.350 0.910 0.000 0.276 222 E C -0.043 176.551 176.600 -0.011 0.000 0.974 222 E CA -0.748 55.637 56.400 -0.025 0.000 0.815 222 E CB 1.371 31.055 29.700 -0.026 0.000 1.119 222 E HN 0.402 nan 8.360 nan 0.000 0.393 223 D N 2.090 122.483 120.400 -0.011 0.000 2.488 223 D HA -0.118 5.067 4.640 0.910 0.000 0.238 223 D C -0.193 176.127 176.300 0.035 0.000 1.138 223 D CA 0.394 54.399 54.000 0.008 0.000 0.873 223 D CB 0.793 41.590 40.800 -0.005 0.000 1.183 223 D HN 0.121 nan 8.370 nan 0.000 0.458 224 Q N 2.685 122.531 119.800 0.077 0.000 2.141 224 Q HA 0.084 4.970 4.340 0.910 0.000 0.248 224 Q C 1.155 177.209 176.000 0.090 0.000 0.834 224 Q CA -0.086 55.773 55.803 0.093 0.000 1.096 224 Q CB 0.643 29.478 28.738 0.162 0.000 1.189 224 Q HN 0.627 nan 8.270 nan 0.000 0.471 225 T N 0.174 114.767 114.554 0.064 0.000 2.653 225 T HA -0.238 4.658 4.350 0.910 0.000 0.268 225 T C 1.616 176.341 174.700 0.042 0.000 1.035 225 T CA 1.432 63.564 62.100 0.053 0.000 1.154 225 T CB 0.021 68.906 68.868 0.029 0.000 0.862 225 T HN 0.381 nan 8.240 nan 0.000 0.441 226 Q N 0.543 120.361 119.800 0.031 0.000 2.436 226 Q HA -0.017 4.869 4.340 0.910 0.000 0.209 226 Q C 1.056 177.070 176.000 0.024 0.000 0.965 226 Q CA 0.683 56.499 55.803 0.022 0.000 0.910 226 Q CB 0.127 28.873 28.738 0.014 0.000 0.980 226 Q HN 0.547 nan 8.270 nan 0.000 0.491 227 D N 0.070 120.492 120.400 0.035 0.000 2.395 227 D HA 0.071 5.257 4.640 0.910 0.000 0.213 227 D C -0.268 176.046 176.300 0.024 0.000 1.110 227 D CA 0.269 54.284 54.000 0.024 0.000 0.835 227 D CB 0.835 41.652 40.800 0.027 0.000 0.965 227 D HN -0.007 nan 8.370 nan 0.000 0.505 228 T N 0.863 115.451 114.554 0.057 0.000 2.829 228 T HA 0.208 5.104 4.350 0.910 0.000 0.282 228 T C -0.018 174.726 174.700 0.074 0.000 0.990 228 T CA -0.483 61.672 62.100 0.092 0.000 1.028 228 T CB 2.436 71.412 68.868 0.179 0.000 0.951 228 T HN -0.040 nan 8.240 nan 0.000 0.460 229 E N 3.579 123.837 120.200 0.097 0.000 2.115 229 E HA 0.392 5.288 4.350 0.910 0.000 0.282 229 E C -1.076 175.550 176.600 0.044 0.000 0.987 229 E CA -0.529 55.918 56.400 0.078 0.000 0.797 229 E CB 0.516 30.299 29.700 0.139 0.000 1.086 229 E HN 0.437 nan 8.360 nan 0.000 0.397 230 L N 6.507 127.684 121.223 -0.077 0.000 2.325 230 L HA 0.371 5.257 4.340 0.910 0.000 0.281 230 L C -0.222 176.439 176.870 -0.350 0.000 1.004 230 L CA -0.975 53.764 54.840 -0.169 0.000 0.823 230 L CB 1.596 43.608 42.059 -0.079 0.000 1.236 230 L HN 0.540 nan 8.230 nan 0.000 0.415 231 V N 1.186 120.716 119.914 -0.639 0.000 3.036 231 V HA 0.414 5.080 4.120 0.910 0.000 0.308 231 V C 0.276 176.164 176.094 -0.342 0.000 1.070 231 V CA -0.909 61.021 62.300 -0.618 0.000 1.056 231 V CB 1.214 32.461 31.823 -0.960 0.000 1.084 231 V HN 0.710 nan 8.190 nan 0.000 0.471 232 E N 1.029 121.089 120.200 -0.233 0.000 2.392 232 E HA 0.176 5.072 4.350 0.910 0.000 0.264 232 E C -0.007 176.545 176.600 -0.080 0.000 1.024 232 E CA -0.128 56.194 56.400 -0.130 0.000 0.903 232 E CB 0.660 30.305 29.700 -0.092 0.000 0.963 232 E HN 0.820 nan 8.360 nan 0.000 0.432 233 T N 3.815 118.357 114.554 -0.019 0.000 2.905 233 T HA 0.039 4.935 4.350 0.910 0.000 0.299 233 T C -0.046 174.719 174.700 0.108 0.000 1.024 233 T CA 0.312 62.460 62.100 0.081 0.000 1.151 233 T CB 0.072 68.989 68.868 0.083 0.000 0.987 233 T HN 0.367 nan 8.240 nan 0.000 0.535 234 R N 3.251 123.860 120.500 0.182 0.000 2.808 234 R HA 0.652 5.538 4.340 0.910 0.000 0.272 234 R C -3.205 173.241 176.300 0.243 0.000 0.995 234 R CA -2.518 53.696 56.100 0.190 0.000 0.917 234 R CB -0.023 30.337 30.300 0.099 0.000 1.217 234 R HN 0.227 nan 8.270 nan 0.000 0.471 235 P HA 0.140 nan 4.420 nan 0.000 0.281 235 P C -0.364 176.862 177.300 -0.124 0.000 1.252 235 P CA -0.402 62.626 63.100 -0.120 0.000 0.778 235 P CB 1.648 33.310 31.700 -0.063 0.000 0.895 236 A N 3.063 125.748 122.820 -0.226 0.000 2.072 236 A HA 0.318 5.184 4.320 0.910 0.000 0.216 236 A C 1.663 179.183 177.584 -0.106 0.000 1.156 236 A CA 1.356 53.318 52.037 -0.126 0.000 0.701 236 A CB -1.146 17.773 19.000 -0.136 0.000 0.816 236 A HN 0.686 nan 8.150 nan 0.000 0.458 237 G N 0.045 108.760 108.800 -0.142 0.000 2.238 237 G HA2 -0.256 4.250 3.960 0.910 0.000 0.217 237 G HA3 -0.256 4.250 3.960 0.910 0.000 0.217 237 G C 0.338 175.176 174.900 -0.103 0.000 0.996 237 G CA 0.714 45.754 45.100 -0.100 0.000 0.632 237 G HN 0.806 nan 8.290 nan 0.000 0.503 238 D N -0.062 120.262 120.400 -0.125 0.000 2.424 238 D HA 0.459 5.644 4.640 0.910 0.000 0.220 238 D C 1.648 177.873 176.300 -0.125 0.000 1.150 238 D CA 0.469 54.407 54.000 -0.103 0.000 0.831 238 D CB -0.210 40.541 40.800 -0.082 0.000 0.981 238 D HN 1.587 nan 8.370 nan 0.000 0.500 239 G N -0.031 108.661 108.800 -0.179 0.000 2.194 239 G HA2 -0.245 4.261 3.960 0.910 0.000 0.236 239 G HA3 -0.245 4.261 3.960 0.910 0.000 0.236 239 G C 0.479 175.232 174.900 -0.246 0.000 0.987 239 G CA 0.363 45.358 45.100 -0.175 0.000 0.635 239 G HN 0.821 nan 8.290 nan 0.000 0.520 240 T N -1.472 112.887 114.554 -0.325 0.000 2.948 240 T HA 0.816 5.712 4.350 0.910 0.000 0.285 240 T C -0.186 174.066 174.700 -0.747 0.000 1.019 240 T CA -0.834 61.072 62.100 -0.324 0.000 1.013 240 T CB 2.233 71.016 68.868 -0.143 0.000 1.117 240 T HN 0.375 nan 8.240 nan 0.000 0.533 241 F N -0.189 119.520 119.950 -0.402 0.000 2.594 241 F HA 0.654 5.725 4.527 0.907 0.000 0.335 241 F C 0.499 175.770 175.800 -0.882 0.000 1.058 241 F CA -0.936 56.689 58.000 -0.625 0.000 0.981 241 F CB 2.249 40.834 39.000 -0.692 0.000 1.289 241 F HN 0.570 nan 8.300 nan 0.000 0.490 242 Q N 0.895 120.589 119.800 -0.176 0.000 2.421 242 Q HA 0.612 5.498 4.340 0.910 0.000 0.280 242 Q C -1.489 174.761 176.000 0.416 0.000 1.085 242 Q CA -1.288 54.629 55.803 0.191 0.000 0.807 242 Q CB 3.782 32.669 28.738 0.248 0.000 1.405 242 Q HN 0.524 nan 8.270 nan 0.000 0.419 243 K N 1.468 122.178 120.400 0.518 0.000 2.578 243 K HA 0.468 5.334 4.320 0.910 0.000 0.269 243 K C -1.982 174.736 176.600 0.196 0.000 0.941 243 K CA -0.599 55.847 56.287 0.265 0.000 0.847 243 K CB 1.831 34.477 32.500 0.242 0.000 1.397 243 K HN 0.724 nan 8.250 nan 0.000 0.422 244 W N 1.068 122.296 121.300 -0.119 0.000 3.031 244 W HA 0.838 6.045 4.660 0.912 0.000 0.337 244 W C -1.850 174.548 176.519 -0.201 0.000 1.187 244 W CA -1.114 56.028 57.345 -0.338 0.000 1.166 244 W CB 1.378 30.277 29.460 -0.934 0.000 1.437 244 W HN 0.669 nan 8.180 nan 0.000 0.551 245 A N 1.339 124.351 122.820 0.319 0.000 2.398 245 A HA 0.863 5.729 4.320 0.910 0.000 0.301 245 A C -1.410 176.538 177.584 0.607 0.000 1.041 245 A CA -0.518 51.750 52.037 0.385 0.000 0.711 245 A CB 1.301 20.442 19.000 0.235 0.000 1.240 245 A HN 1.294 nan 8.150 nan 0.000 0.420 246 A N 1.138 124.261 122.820 0.506 0.000 2.435 246 A HA 0.878 5.744 4.320 0.910 0.000 0.304 246 A C -0.539 176.995 177.584 -0.084 0.000 1.064 246 A CA -0.204 51.953 52.037 0.201 0.000 0.727 246 A CB 1.553 20.585 19.000 0.053 0.000 1.284 246 A HN 2.214 nan 8.150 nan 0.000 0.415 247 V N -0.675 118.962 119.914 -0.463 0.000 2.841 247 V HA 0.761 5.427 4.120 0.910 0.000 0.310 247 V C -0.627 175.149 176.094 -0.530 0.000 1.090 247 V CA -0.844 61.143 62.300 -0.521 0.000 0.930 247 V CB 1.283 32.656 31.823 -0.750 0.000 1.014 247 V HN 0.686 nan 8.190 nan 0.000 0.425 248 V N 4.434 124.121 119.914 -0.377 0.000 2.385 248 V HA 0.443 5.109 4.120 0.910 0.000 0.269 248 V C 0.200 176.057 176.094 -0.394 0.000 1.043 248 V CA -0.184 61.902 62.300 -0.356 0.000 0.906 248 V CB 1.159 32.842 31.823 -0.234 0.000 0.995 248 V HN 0.754 nan 8.190 nan 0.000 0.467 249 V N 7.883 127.510 119.914 -0.479 0.000 2.547 249 V HA 0.422 5.088 4.120 0.910 0.000 0.299 249 V C -2.313 173.626 176.094 -0.258 0.000 1.040 249 V CA -2.277 59.756 62.300 -0.444 0.000 0.913 249 V CB 2.141 33.575 31.823 -0.649 0.000 0.992 249 V HN 0.705 nan 8.190 nan 0.000 0.449 250 P HA 0.167 nan 4.420 nan 0.000 0.271 250 P C -0.282 176.990 177.300 -0.047 0.000 1.226 250 P CA 0.002 63.061 63.100 -0.069 0.000 0.765 250 P CB 0.346 32.054 31.700 0.013 0.000 0.835 251 S N 2.510 118.181 115.700 -0.048 0.000 2.552 251 S HA 0.309 5.325 4.470 0.910 0.000 0.289 251 S C 1.649 176.269 174.600 0.033 0.000 1.304 251 S CA 1.139 59.336 58.200 -0.006 0.000 1.063 251 S CB -0.375 62.827 63.200 0.004 0.000 0.848 251 S HN 0.902 nan 8.310 nan 0.000 0.499 252 G N 2.443 111.274 108.800 0.051 0.000 2.234 252 G HA2 -0.235 4.271 3.960 0.910 0.000 0.235 252 G HA3 -0.235 4.271 3.960 0.910 0.000 0.235 252 G C 0.379 175.330 174.900 0.086 0.000 0.997 252 G CA 0.169 45.307 45.100 0.064 0.000 0.623 252 G HN 0.646 nan 8.290 nan 0.000 0.514 253 Q N -0.086 119.773 119.800 0.099 0.000 2.198 253 Q HA 0.328 5.214 4.340 0.910 0.000 0.209 253 Q C 1.663 177.809 176.000 0.243 0.000 0.848 253 Q CA 0.167 56.067 55.803 0.163 0.000 0.974 253 Q CB 0.380 29.235 28.738 0.195 0.000 1.115 253 Q HN 0.554 nan 8.270 nan 0.000 0.494 254 E N 1.759 122.065 120.200 0.177 0.000 2.070 254 E HA -0.266 4.630 4.350 0.910 0.000 0.197 254 E C 1.983 178.778 176.600 0.326 0.000 1.004 254 E CA 1.629 58.154 56.400 0.209 0.000 0.805 254 E CB -0.026 29.802 29.700 0.212 0.000 0.744 254 E HN 0.373 nan 8.360 nan 0.000 0.451 255 Q N 0.756 120.714 119.800 0.263 0.000 2.364 255 Q HA -0.162 4.724 4.340 0.910 0.000 0.209 255 Q C 1.419 177.541 176.000 0.204 0.000 0.977 255 Q CA 1.263 57.201 55.803 0.225 0.000 0.885 255 Q CB -0.202 28.629 28.738 0.154 0.000 0.941 255 Q HN 0.310 nan 8.270 nan 0.000 0.464 256 R N -0.634 119.988 120.500 0.204 0.000 2.275 256 R HA 0.106 4.992 4.340 0.910 0.000 0.199 256 R C -0.057 176.252 176.300 0.015 0.000 0.989 256 R CA 0.209 56.344 56.100 0.058 0.000 1.016 256 R CB 0.132 30.386 30.300 -0.078 0.000 0.918 256 R HN 0.195 nan 8.270 nan 0.000 0.473 257 Y N 0.746 121.152 120.300 0.176 0.000 2.323 257 Y HA 0.211 5.307 4.550 0.910 0.000 0.331 257 Y C 0.564 176.719 175.900 0.426 0.000 1.092 257 Y CA -0.695 57.575 58.100 0.284 0.000 1.150 257 Y CB 1.690 40.246 38.460 0.160 0.000 1.200 257 Y HN -0.118 nan 8.280 nan 0.000 0.472 258 T N -0.665 114.236 114.554 0.579 0.000 2.861 258 T HA 0.439 5.335 4.350 0.910 0.000 0.287 258 T C -0.905 173.864 174.700 0.116 0.000 1.003 258 T CA -0.871 61.414 62.100 0.309 0.000 0.977 258 T CB 1.022 69.977 68.868 0.145 0.000 0.996 258 T HN 0.785 nan 8.240 nan 0.000 0.448 259 c N 4.821 123.173 118.600 -0.413 0.000 2.295 259 c HA 0.538 5.654 4.570 0.910 0.000 0.331 259 c C -0.201 173.562 174.090 -0.545 0.000 1.280 259 c CA -0.420 55.431 56.329 -0.796 0.000 1.746 259 c CB -0.967 40.831 42.510 -1.187 0.000 2.328 259 c HN 0.990 nan 8.230 nan 0.000 0.521 260 H N 4.597 123.509 119.070 -0.262 0.000 2.481 260 H HA 0.512 5.614 4.556 0.910 0.000 0.333 260 H C -0.698 174.545 175.328 -0.142 0.000 1.066 260 H CA -0.334 55.628 56.048 -0.143 0.000 1.209 260 H CB 1.742 31.457 29.762 -0.079 0.000 1.445 260 H HN 0.533 nan 8.280 nan 0.000 0.488 261 V N 4.131 124.020 119.914 -0.041 0.000 2.495 261 V HA 0.255 4.921 4.120 0.910 0.000 0.298 261 V C -0.252 175.830 176.094 -0.020 0.000 1.031 261 V CA -0.774 61.492 62.300 -0.056 0.000 0.871 261 V CB 1.977 33.749 31.823 -0.084 0.000 0.988 261 V HN 0.745 nan 8.190 nan 0.000 0.432 262 Q N 2.911 122.697 119.800 -0.023 0.000 2.323 262 Q HA 0.711 5.596 4.340 0.910 0.000 0.271 262 Q C -1.376 174.637 176.000 0.021 0.000 1.048 262 Q CA -0.726 55.075 55.803 -0.003 0.000 0.792 262 Q CB 2.981 31.708 28.738 -0.017 0.000 1.280 262 Q HN 0.903 nan 8.270 nan 0.000 0.441 263 H N -0.351 118.668 119.070 -0.086 0.000 3.068 263 H HA 0.035 5.136 4.556 0.910 0.000 0.342 263 H C 0.070 175.374 175.328 -0.041 0.000 1.284 263 H CA -0.308 55.686 56.048 -0.091 0.000 1.181 263 H CB 1.674 31.358 29.762 -0.130 0.000 1.898 263 H HN 0.737 nan 8.280 nan 0.000 0.540 264 E N 2.112 122.032 120.200 -0.466 0.000 2.118 264 E HA -0.096 4.800 4.350 0.910 0.000 0.195 264 E C 1.527 178.152 176.600 0.042 0.000 0.992 264 E CA 1.716 58.002 56.400 -0.190 0.000 0.804 264 E CB -0.423 29.135 29.700 -0.236 0.000 0.741 264 E HN 0.738 nan 8.360 nan 0.000 0.458 265 G N 0.409 109.377 108.800 0.280 0.000 2.776 265 G HA2 0.061 4.567 3.960 0.910 0.000 0.209 265 G HA3 0.061 4.567 3.960 0.910 0.000 0.209 265 G C 0.267 175.275 174.900 0.179 0.000 1.145 265 G CA -0.107 45.156 45.100 0.270 0.000 0.791 265 G HN 0.117 nan 8.290 nan 0.000 0.530 266 L N 0.823 122.133 121.223 0.146 0.000 2.307 266 L HA 0.314 5.200 4.340 0.910 0.000 0.284 266 L C -0.895 176.008 176.870 0.055 0.000 1.023 266 L CA -1.964 52.928 54.840 0.086 0.000 0.810 266 L CB 2.396 44.498 42.059 0.072 0.000 1.231 266 L HN -0.084 nan 8.230 nan 0.000 0.423 267 P HA -0.069 nan 4.420 nan 0.000 0.218 267 P C -0.375 176.939 177.300 0.023 0.000 1.149 267 P CA 1.186 64.305 63.100 0.030 0.000 0.817 267 P CB 0.384 32.100 31.700 0.027 0.000 0.785 268 K N -0.830 119.583 120.400 0.022 0.000 2.523 268 K HA 0.441 5.307 4.320 0.910 0.000 0.257 268 K C -2.885 173.725 176.600 0.018 0.000 0.932 268 K CA -2.174 54.123 56.287 0.017 0.000 0.812 268 K CB 1.721 34.230 32.500 0.015 0.000 1.326 268 K HN -0.229 nan 8.250 nan 0.000 0.433 269 P HA 0.052 nan 4.420 nan 0.000 0.267 269 P C -0.867 176.439 177.300 0.011 0.000 1.200 269 P CA -0.065 63.047 63.100 0.020 0.000 0.772 269 P CB 0.467 32.187 31.700 0.032 0.000 0.855 270 L N 1.727 122.945 121.223 -0.009 0.000 2.334 270 L HA 0.498 5.384 4.340 0.910 0.000 0.275 270 L C 0.374 177.178 176.870 -0.110 0.000 1.036 270 L CA -0.231 54.584 54.840 -0.043 0.000 0.807 270 L CB 1.411 43.441 42.059 -0.048 0.000 1.231 270 L HN 0.276 nan 8.230 nan 0.000 0.438 271 T N 3.693 118.158 114.554 -0.148 0.000 2.906 271 T HA 0.539 5.435 4.350 0.910 0.000 0.302 271 T C -0.405 174.177 174.700 -0.196 0.000 1.002 271 T CA -0.446 61.478 62.100 -0.293 0.000 0.988 271 T CB 0.745 69.466 68.868 -0.245 0.000 0.972 271 T HN 0.253 nan 8.240 nan 0.000 0.447 272 L N 2.821 123.911 121.223 -0.222 0.000 2.331 272 L HA 0.740 5.626 4.340 0.910 0.000 0.275 272 L C 0.258 177.112 176.870 -0.026 0.000 1.022 272 L CA -1.071 53.708 54.840 -0.102 0.000 0.812 272 L CB 1.799 43.805 42.059 -0.087 0.000 1.257 272 L HN 0.365 nan 8.230 nan 0.000 0.435 273 R N 2.009 122.551 120.500 0.070 0.000 2.533 273 R HA 0.193 5.078 4.340 0.910 0.000 0.288 273 R C -1.386 175.052 176.300 0.231 0.000 1.039 273 R CA -0.626 55.588 56.100 0.190 0.000 0.909 273 R CB 1.992 32.378 30.300 0.144 0.000 1.195 273 R HN 0.709 nan 8.270 nan 0.000 0.438 274 W N 6.625 128.043 121.300 0.196 0.000 2.381 274 W HA 0.068 5.274 4.660 0.909 0.000 0.321 274 W C -0.618 175.964 176.519 0.104 0.000 1.407 274 W CA 0.961 58.402 57.345 0.159 0.000 1.274 274 W CB 0.379 29.956 29.460 0.196 0.000 1.310 274 W HN 0.815 nan 8.180 nan 0.000 0.551 275 E N 0.000 119.980 120.200 -0.367 0.000 2.725 275 E HA 0.000 4.896 4.350 0.910 0.000 0.291 275 E CA 0.000 56.285 56.400 -0.192 0.000 0.976 275 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440