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 3bgm_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 TLRW 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 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.792 174.900 -0.181 0.000 0.946 1 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 2 S N -0.067 115.488 115.700 -0.241 0.000 2.614 2 S HA 0.696 5.162 4.470 -0.006 0.000 0.265 2 S C -0.540 173.743 174.600 -0.529 0.000 1.303 2 S CA -0.373 57.693 58.200 -0.223 0.000 1.000 2 S CB 0.546 63.681 63.200 -0.110 0.000 0.935 2 S HN 0.530 nan 8.310 nan 0.000 0.551 3 H N -0.156 118.904 119.070 -0.016 0.000 2.985 3 H HA 0.612 5.164 4.556 -0.006 0.000 0.360 3 H C -0.766 174.550 175.328 -0.020 0.000 1.221 3 H CA -0.692 55.327 56.048 -0.050 0.000 1.121 3 H CB 1.884 31.549 29.762 -0.161 0.000 1.854 3 H HN 0.700 nan 8.280 nan 0.000 0.551 4 S N 0.794 116.582 115.700 0.146 0.000 2.564 4 S HA 0.606 5.073 4.470 -0.006 0.000 0.274 4 S C -0.708 173.995 174.600 0.173 0.000 1.124 4 S CA -0.969 57.315 58.200 0.140 0.000 0.869 4 S CB 2.785 66.059 63.200 0.124 0.000 1.105 4 S HN 0.595 nan 8.310 nan 0.000 0.472 5 M N 1.977 121.703 119.600 0.210 0.000 2.321 5 M HA 0.611 5.087 4.480 -0.006 0.000 0.315 5 M C -1.380 175.081 176.300 0.269 0.000 1.052 5 M CA -0.346 55.120 55.300 0.277 0.000 0.936 5 M CB 1.541 34.345 32.600 0.340 0.000 1.639 5 M HN 0.873 nan 8.290 nan 0.000 0.433 6 R N 3.259 123.873 120.500 0.189 0.000 2.651 6 R HA 0.488 4.824 4.340 -0.006 0.000 0.278 6 R C -2.076 174.055 176.300 -0.282 0.000 1.010 6 R CA -0.717 55.359 56.100 -0.040 0.000 0.896 6 R CB 2.280 32.485 30.300 -0.158 0.000 1.211 6 R HN 0.638 nan 8.270 nan 0.000 0.456 7 Y N 1.312 121.312 120.300 -0.502 0.000 2.429 7 Y HA 0.514 5.060 4.550 -0.006 0.000 0.342 7 Y C -0.567 174.671 175.900 -1.103 0.000 1.004 7 Y CA -0.585 57.094 58.100 -0.703 0.000 1.075 7 Y CB 1.626 39.629 38.460 -0.762 0.000 1.214 7 Y HN 0.384 nan 8.280 nan 0.000 0.455 8 F N 3.129 122.716 119.950 -0.606 0.000 2.529 8 F HA 0.594 5.118 4.527 -0.005 0.000 0.320 8 F C -1.295 174.071 175.800 -0.723 0.000 1.118 8 F CA -1.101 56.636 58.000 -0.439 0.000 0.915 8 F CB 1.249 40.126 39.000 -0.205 0.000 1.161 8 F HN 0.191 nan 8.300 nan 0.000 0.445 9 F N 0.791 120.738 119.950 -0.005 0.000 2.539 9 F HA 0.642 5.166 4.527 -0.006 0.000 0.318 9 F C -0.245 175.540 175.800 -0.024 0.000 1.135 9 F CA -0.844 57.028 58.000 -0.214 0.000 0.915 9 F CB 2.433 41.217 39.000 -0.359 0.000 1.176 9 F HN 0.231 nan 8.300 nan 0.000 0.440 10 T N 1.629 116.185 114.554 0.004 0.000 2.879 10 T HA 0.576 4.923 4.350 -0.006 0.000 0.290 10 T C -0.743 174.077 174.700 0.201 0.000 0.993 10 T CA -0.821 61.352 62.100 0.121 0.000 0.975 10 T CB 1.710 70.589 68.868 0.020 0.000 0.981 10 T HN 0.451 nan 8.240 nan 0.000 0.439 11 S N 1.747 117.665 115.700 0.363 0.000 2.513 11 S HA 0.745 5.211 4.470 -0.006 0.000 0.299 11 S C -0.663 174.053 174.600 0.193 0.000 1.087 11 S CA -0.699 57.715 58.200 0.358 0.000 1.012 11 S CB 1.567 65.090 63.200 0.539 0.000 1.044 11 S HN 0.516 nan 8.310 nan 0.000 0.485 12 V N 3.028 123.036 119.914 0.156 0.000 2.483 12 V HA 0.492 4.609 4.120 -0.006 0.000 0.297 12 V C 0.098 176.257 176.094 0.109 0.000 1.027 12 V CA -0.866 61.495 62.300 0.103 0.000 0.855 12 V CB 1.793 33.649 31.823 0.056 0.000 0.995 12 V HN 0.983 nan 8.190 nan 0.000 0.424 13 S N 5.020 120.789 115.700 0.116 0.000 2.584 13 S HA 0.662 5.129 4.470 -0.006 0.000 0.273 13 S C -0.110 174.532 174.600 0.070 0.000 1.311 13 S CA -0.733 57.531 58.200 0.108 0.000 1.034 13 S CB 0.956 64.242 63.200 0.143 0.000 0.939 13 S HN 0.713 nan 8.310 nan 0.000 0.513 14 R N 1.482 122.018 120.500 0.059 0.000 2.718 14 R HA 0.312 4.648 4.340 -0.006 0.000 0.266 14 R C -3.096 173.226 176.300 0.037 0.000 1.776 14 R CA -1.439 54.682 56.100 0.035 0.000 1.567 14 R CB 1.206 31.521 30.300 0.025 0.000 1.336 14 R HN 0.464 nan 8.270 nan 0.000 0.619 15 P HA 0.013 nan 4.420 nan 0.000 0.265 15 P C 0.840 178.157 177.300 0.028 0.000 1.193 15 P CA 0.989 64.114 63.100 0.042 0.000 0.765 15 P CB 0.877 32.609 31.700 0.052 0.000 0.823 16 G N 3.019 111.834 108.800 0.026 0.000 2.179 16 G HA2 -0.301 3.655 3.960 -0.006 0.000 0.260 16 G HA3 -0.301 3.655 3.960 -0.006 0.000 0.260 16 G C 0.506 175.416 174.900 0.017 0.000 0.977 16 G CA -0.205 44.906 45.100 0.019 0.000 0.641 16 G HN 0.578 nan 8.290 nan 0.000 0.533 17 R N -0.137 120.375 120.500 0.020 0.000 2.734 17 R HA 0.513 4.849 4.340 -0.006 0.000 0.395 17 R C 0.983 177.296 176.300 0.023 0.000 1.096 17 R CA 0.340 56.450 56.100 0.017 0.000 1.071 17 R CB 0.644 30.952 30.300 0.014 0.000 1.348 17 R HN 1.516 nan 8.270 nan 0.000 0.600 18 G N 0.855 109.670 108.800 0.025 0.000 2.698 18 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.225 18 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.225 18 G C -0.687 174.236 174.900 0.039 0.000 1.345 18 G CA -0.900 44.217 45.100 0.029 0.000 0.871 18 G HN 0.149 nan 8.290 nan 0.000 0.540 19 E N 0.618 120.844 120.200 0.043 0.000 2.345 19 E HA 0.473 4.819 4.350 -0.006 0.000 0.259 19 E C -1.873 174.771 176.600 0.073 0.000 1.117 19 E CA -1.251 55.182 56.400 0.055 0.000 0.913 19 E CB 0.032 29.764 29.700 0.052 0.000 1.057 19 E HN 0.354 nan 8.360 nan 0.000 0.432 20 P HA 0.075 nan 4.420 nan 0.000 0.267 20 P C -0.280 177.109 177.300 0.147 0.000 1.200 20 P CA 0.169 63.343 63.100 0.123 0.000 0.772 20 P CB 0.479 32.270 31.700 0.153 0.000 0.855 21 R N 2.481 123.070 120.500 0.147 0.000 2.368 21 R HA 0.508 4.845 4.340 -0.006 0.000 0.302 21 R C -1.337 175.114 176.300 0.253 0.000 1.002 21 R CA -0.532 55.663 56.100 0.159 0.000 0.929 21 R CB 0.230 30.582 30.300 0.087 0.000 1.073 21 R HN 0.398 nan 8.270 nan 0.000 0.464 22 F N 6.275 126.293 119.950 0.114 0.000 2.507 22 F HA 0.525 5.048 4.527 -0.006 0.000 0.325 22 F C -1.295 174.590 175.800 0.142 0.000 1.116 22 F CA -0.971 57.125 58.000 0.160 0.000 0.930 22 F CB 1.139 40.261 39.000 0.204 0.000 1.146 22 F HN 0.269 nan 8.300 nan 0.000 0.447 23 I N 5.526 125.815 120.570 -0.468 0.000 2.466 23 I HA 0.603 4.769 4.170 -0.006 0.000 0.289 23 I C -0.606 175.123 176.117 -0.647 0.000 1.026 23 I CA -0.795 60.262 61.300 -0.406 0.000 1.078 23 I CB 1.159 39.036 38.000 -0.204 0.000 1.249 23 I HN 0.758 nan 8.210 nan 0.000 0.429 24 A N 6.542 129.108 122.820 -0.423 0.000 2.355 24 A HA 0.879 5.196 4.320 -0.006 0.000 0.317 24 A C -0.690 176.755 177.584 -0.233 0.000 1.094 24 A CA -0.545 51.258 52.037 -0.390 0.000 0.764 24 A CB 1.914 20.846 19.000 -0.112 0.000 1.230 24 A HN 0.627 nan 8.150 nan 0.000 0.448 25 V N -0.389 119.357 119.914 -0.280 0.000 2.841 25 V HA 0.982 5.099 4.120 -0.006 0.000 0.310 25 V C 0.025 175.964 176.094 -0.259 0.000 1.090 25 V CA -0.100 62.071 62.300 -0.215 0.000 0.930 25 V CB 1.479 33.228 31.823 -0.124 0.000 1.014 25 V HN 1.490 nan 8.190 nan 0.000 0.425 26 G N 2.102 110.583 108.800 -0.532 0.000 2.452 26 G HA2 0.719 4.675 3.960 -0.006 0.000 0.324 26 G HA3 0.719 4.675 3.960 -0.006 0.000 0.324 26 G C -1.928 172.636 174.900 -0.560 0.000 1.214 26 G CA -0.710 43.871 45.100 -0.864 0.000 0.947 26 G HN 0.718 nan 8.290 nan 0.000 0.478 27 Y N 0.275 120.603 120.300 0.045 0.000 2.499 27 Y HA 0.520 5.066 4.550 -0.006 0.000 0.347 27 Y C -0.087 176.101 175.900 0.480 0.000 0.987 27 Y CA -0.843 57.479 58.100 0.370 0.000 1.044 27 Y CB 2.962 41.594 38.460 0.286 0.000 1.245 27 Y HN 0.362 nan 8.280 nan 0.000 0.461 28 V N 4.119 124.380 119.914 0.579 0.000 2.384 28 V HA 0.256 4.372 4.120 -0.006 0.000 0.287 28 V C -0.207 176.101 176.094 0.356 0.000 1.020 28 V CA -0.707 61.784 62.300 0.318 0.000 0.850 28 V CB 0.930 32.801 31.823 0.081 0.000 0.987 28 V HN 0.980 nan 8.190 nan 0.000 0.436 29 D N 3.255 123.823 120.400 0.279 0.000 3.740 29 D HA -0.250 4.387 4.640 -0.006 0.000 0.147 29 D C 0.625 177.094 176.300 0.281 0.000 0.885 29 D CA 1.880 56.018 54.000 0.231 0.000 1.051 29 D CB -0.297 40.651 40.800 0.246 0.000 0.480 29 D HN 0.726 nan 8.370 nan 0.000 0.469 30 D N 0.511 121.102 120.400 0.319 0.000 2.342 30 D HA 0.090 4.726 4.640 -0.006 0.000 0.221 30 D C -0.124 176.599 176.300 0.705 0.000 1.101 30 D CA 0.441 54.679 54.000 0.395 0.000 0.837 30 D CB 0.219 41.117 40.800 0.164 0.000 0.938 30 D HN 0.061 nan 8.370 nan 0.000 0.508 31 T N 1.285 116.246 114.554 0.679 0.000 2.770 31 T HA 0.128 4.475 4.350 -0.006 0.000 0.297 31 T C 0.095 175.010 174.700 0.359 0.000 0.997 31 T CA -0.476 61.936 62.100 0.520 0.000 0.949 31 T CB 2.204 71.351 68.868 0.464 0.000 0.941 31 T HN -0.032 nan 8.240 nan 0.000 0.457 32 Q N 2.688 122.478 119.800 -0.017 0.000 2.337 32 Q HA 0.208 4.544 4.340 -0.006 0.000 0.270 32 Q C -0.053 175.855 176.000 -0.153 0.000 1.002 32 Q CA 0.065 55.555 55.803 -0.522 0.000 0.888 32 Q CB 0.308 28.644 28.738 -0.670 0.000 1.222 32 Q HN 0.836 nan 8.270 nan 0.000 0.400 33 F N 2.608 122.361 119.950 -0.329 0.000 2.819 33 F HA 0.298 4.821 4.527 -0.006 0.000 0.325 33 F C -0.493 175.164 175.800 -0.239 0.000 1.041 33 F CA -0.367 57.418 58.000 -0.359 0.000 1.184 33 F CB 0.357 39.065 39.000 -0.487 0.000 1.019 33 F HN 0.179 nan 8.300 nan 0.000 0.590 34 V N 0.640 120.071 119.914 -0.806 0.000 3.114 34 V HA 0.911 5.027 4.120 -0.006 0.000 0.308 34 V C -1.073 174.840 176.094 -0.303 0.000 1.168 34 V CA -1.157 60.900 62.300 -0.406 0.000 1.015 34 V CB 1.935 33.567 31.823 -0.318 0.000 1.050 34 V HN 0.556 nan 8.190 nan 0.000 0.433 35 R N 1.859 122.300 120.500 -0.099 0.000 2.707 35 R HA 0.860 5.197 4.340 -0.006 0.000 0.272 35 R C -1.842 174.529 176.300 0.118 0.000 1.011 35 R CA -0.615 55.452 56.100 -0.054 0.000 0.893 35 R CB 1.754 31.989 30.300 -0.109 0.000 1.233 35 R HN 0.953 nan 8.270 nan 0.000 0.464 36 F N 1.361 121.289 119.950 -0.038 0.000 2.561 36 F HA 0.493 5.017 4.527 -0.005 0.000 0.313 36 F C -1.621 174.185 175.800 0.009 0.000 1.126 36 F CA -0.621 57.401 58.000 0.035 0.000 0.918 36 F CB 2.350 41.435 39.000 0.141 0.000 1.199 36 F HN 0.737 nan 8.300 nan 0.000 0.444 37 D N 2.959 122.959 120.400 -0.666 0.000 2.549 37 D HA 0.180 4.817 4.640 -0.006 0.000 0.251 37 D C 0.499 176.414 176.300 -0.641 0.000 1.153 37 D CA -0.135 53.605 54.000 -0.434 0.000 0.861 37 D CB 2.113 42.757 40.800 -0.260 0.000 1.207 37 D HN 0.547 nan 8.370 nan 0.000 0.543 38 S N 2.433 117.979 115.700 -0.257 0.000 2.469 38 S HA -0.126 4.340 4.470 -0.006 0.000 0.238 38 S C 0.687 175.231 174.600 -0.092 0.000 0.998 38 S CA 0.737 58.889 58.200 -0.080 0.000 0.957 38 S CB 0.104 63.484 63.200 0.299 0.000 0.764 38 S HN 0.463 nan 8.310 nan 0.000 0.514 39 D N 1.588 121.926 120.400 -0.103 0.000 2.363 39 D HA 0.464 5.100 4.640 -0.006 0.000 0.214 39 D C 0.750 176.989 176.300 -0.100 0.000 1.093 39 D CA 0.263 54.222 54.000 -0.069 0.000 0.837 39 D CB 0.468 41.250 40.800 -0.030 0.000 0.948 39 D HN 0.549 nan 8.370 nan 0.000 0.507 40 A N 0.545 123.263 122.820 -0.170 0.000 2.259 40 A HA 0.590 4.906 4.320 -0.006 0.000 0.278 40 A C 1.573 179.088 177.584 -0.114 0.000 1.107 40 A CA 0.226 52.174 52.037 -0.149 0.000 0.828 40 A CB 0.641 19.525 19.000 -0.193 0.000 1.111 40 A HN 0.087 nan 8.150 nan 0.000 0.498 41 A N -0.003 122.764 122.820 -0.088 0.000 1.898 41 A HA -0.051 4.266 4.320 -0.006 0.000 0.216 41 A C 2.404 179.959 177.584 -0.049 0.000 1.181 41 A CA 2.465 54.467 52.037 -0.059 0.000 0.620 41 A CB -1.152 17.817 19.000 -0.052 0.000 0.819 41 A HN 1.610 nan 8.150 nan 0.000 0.442 42 S N -2.266 113.398 115.700 -0.060 0.000 2.406 42 S HA -0.119 4.347 4.470 -0.006 0.000 0.228 42 S C 0.939 175.550 174.600 0.018 0.000 1.020 42 S CA 1.131 59.315 58.200 -0.027 0.000 0.965 42 S CB -0.211 62.969 63.200 -0.034 0.000 0.798 42 S HN 0.510 nan 8.310 nan 0.000 0.488 43 Q N 0.210 120.013 119.800 0.005 0.000 2.480 43 Q HA -0.132 4.205 4.340 -0.006 0.000 0.265 43 Q C -0.651 175.549 176.000 0.333 0.000 1.072 43 Q CA 1.036 56.922 55.803 0.138 0.000 1.018 43 Q CB -1.323 27.491 28.738 0.127 0.000 1.433 43 Q HN 0.669 nan 8.270 nan 0.000 0.513 44 R N -0.436 120.232 120.500 0.280 0.000 2.854 44 R HA 0.548 4.884 4.340 -0.006 0.000 0.271 44 R C 0.307 176.882 176.300 0.459 0.000 0.996 44 R CA -1.364 54.928 56.100 0.321 0.000 0.961 44 R CB 0.713 31.109 30.300 0.160 0.000 1.182 44 R HN 0.130 nan 8.270 nan 0.000 0.479 45 M N 1.664 121.525 119.600 0.435 0.000 2.248 45 M HA 0.044 4.520 4.480 -0.006 0.000 0.345 45 M C -0.450 176.066 176.300 0.361 0.000 1.243 45 M CA 1.201 56.769 55.300 0.446 0.000 1.090 45 M CB 0.278 33.116 32.600 0.396 0.000 1.683 45 M HN 0.360 nan 8.290 nan 0.000 0.450 46 E N 6.348 126.687 120.200 0.231 0.000 2.227 46 E HA 0.523 4.870 4.350 -0.006 0.000 0.268 46 E C -2.518 174.097 176.600 0.026 0.000 0.907 46 E CA -2.104 54.296 56.400 0.001 0.000 0.786 46 E CB 1.318 30.987 29.700 -0.051 0.000 1.191 46 E HN 0.478 nan 8.360 nan 0.000 0.411 47 P HA 0.181 nan 4.420 nan 0.000 0.278 47 P C -0.230 177.008 177.300 -0.103 0.000 1.238 47 P CA -0.347 62.741 63.100 -0.020 0.000 0.794 47 P CB 1.126 32.742 31.700 -0.141 0.000 0.955 48 R N 0.394 120.814 120.500 -0.135 0.000 2.539 48 R HA 0.473 4.809 4.340 -0.006 0.000 0.342 48 R C -0.029 176.145 176.300 -0.209 0.000 0.941 48 R CA -0.193 55.805 56.100 -0.169 0.000 1.146 48 R CB 0.802 30.992 30.300 -0.184 0.000 1.541 48 R HN 0.580 nan 8.270 nan 0.000 0.525 49 A N 0.800 123.422 122.820 -0.330 0.000 2.475 49 A HA 0.636 4.952 4.320 -0.006 0.000 0.301 49 A C -2.228 175.038 177.584 -0.530 0.000 1.059 49 A CA -1.259 50.489 52.037 -0.482 0.000 0.710 49 A CB 1.887 20.392 19.000 -0.824 0.000 1.288 49 A HN -0.200 nan 8.150 nan 0.000 0.408 50 P HA -0.148 nan 4.420 nan 0.000 0.215 50 P C 1.459 178.699 177.300 -0.100 0.000 1.153 50 P CA 1.754 64.768 63.100 -0.143 0.000 0.853 50 P CB -0.116 31.582 31.700 -0.005 0.000 0.788 51 W N -0.877 120.439 121.300 0.027 0.000 2.465 51 W HA -0.017 4.640 4.660 -0.005 0.000 0.268 51 W C 1.404 177.944 176.519 0.036 0.000 1.242 51 W CA 0.035 57.392 57.345 0.020 0.000 1.248 51 W CB -1.593 27.860 29.460 -0.011 0.000 1.118 51 W HN -0.096 nan 8.180 nan 0.000 0.587 52 I N 2.047 122.456 120.570 -0.268 0.000 2.830 52 I HA -0.159 4.008 4.170 -0.006 0.000 0.263 52 I C 2.071 178.327 176.117 0.232 0.000 1.230 52 I CA 1.298 62.566 61.300 -0.053 0.000 1.480 52 I CB -0.426 37.464 38.000 -0.183 0.000 1.095 52 I HN -0.070 nan 8.210 nan 0.000 0.455 53 E N -0.287 120.016 120.200 0.172 0.000 2.472 53 E HA -0.206 4.140 4.350 -0.006 0.000 0.200 53 E C 1.787 178.522 176.600 0.225 0.000 1.046 53 E CA 0.362 56.896 56.400 0.223 0.000 0.871 53 E CB -0.067 29.675 29.700 0.069 0.000 0.806 53 E HN 0.639 nan 8.360 nan 0.000 0.533 54 Q N 0.628 120.544 119.800 0.193 0.000 2.364 54 Q HA -0.062 4.275 4.340 -0.006 0.000 0.207 54 Q C 0.163 176.259 176.000 0.160 0.000 0.970 54 Q CA 0.536 56.436 55.803 0.163 0.000 0.888 54 Q CB 0.211 29.038 28.738 0.149 0.000 0.951 54 Q HN 0.195 nan 8.270 nan 0.000 0.469 55 E N 0.834 121.128 120.200 0.156 0.000 2.360 55 E HA 0.164 4.511 4.350 -0.006 0.000 0.269 55 E C 0.209 176.980 176.600 0.285 0.000 1.022 55 E CA 0.092 56.515 56.400 0.038 0.000 0.887 55 E CB 0.913 30.257 29.700 -0.594 0.000 0.990 55 E HN 0.197 nan 8.360 nan 0.000 0.426 56 G N 2.569 111.514 108.800 0.241 0.000 2.525 56 G HA2 0.217 4.173 3.960 -0.006 0.000 0.287 56 G HA3 0.217 4.173 3.960 -0.006 0.000 0.287 56 G C -1.701 173.447 174.900 0.413 0.000 1.350 56 G CA -0.895 44.390 45.100 0.309 0.000 1.039 56 G HN 0.275 nan 8.290 nan 0.000 0.513 57 P HA 0.027 nan 4.420 nan 0.000 0.217 57 P C 1.392 178.865 177.300 0.288 0.000 1.151 57 P CA 0.955 64.270 63.100 0.358 0.000 0.828 57 P CB 0.264 32.099 31.700 0.225 0.000 0.788 58 E N -1.423 118.907 120.200 0.216 0.000 2.085 58 E HA -0.232 4.114 4.350 -0.006 0.000 0.194 58 E C 1.924 178.605 176.600 0.135 0.000 0.994 58 E CA 1.207 57.700 56.400 0.156 0.000 0.801 58 E CB -1.155 28.629 29.700 0.140 0.000 0.743 58 E HN 0.339 nan 8.360 nan 0.000 0.453 59 Y N -0.567 119.741 120.300 0.013 0.000 2.089 59 Y HA -0.268 4.279 4.550 -0.006 0.000 0.282 59 Y C 1.761 177.534 175.900 -0.210 0.000 1.139 59 Y CA 1.824 59.833 58.100 -0.151 0.000 1.123 59 Y CB -0.455 37.856 38.460 -0.248 0.000 0.980 59 Y HN 0.077 nan 8.280 nan 0.000 0.493 60 W N 0.893 122.356 121.300 0.272 0.000 2.338 60 W HA -0.201 4.455 4.660 -0.005 0.000 0.304 60 W C 2.178 178.709 176.519 0.021 0.000 1.212 60 W CA 1.165 58.591 57.345 0.135 0.000 1.264 60 W CB -0.492 29.079 29.460 0.185 0.000 1.142 60 W HN 0.102 nan 8.180 nan 0.000 0.512 61 D N -0.522 120.007 120.400 0.215 0.000 2.097 61 D HA -0.133 4.503 4.640 -0.006 0.000 0.195 61 D C 2.407 178.708 176.300 0.002 0.000 0.989 61 D CA 1.901 55.965 54.000 0.107 0.000 0.827 61 D CB -1.147 39.710 40.800 0.094 0.000 0.966 61 D HN 0.209 nan 8.370 nan 0.000 0.456 62 G N 0.846 109.604 108.800 -0.069 0.000 2.402 62 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.216 62 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.216 62 G C 1.515 176.289 174.900 -0.210 0.000 1.162 62 G CA 0.447 45.462 45.100 -0.143 0.000 0.777 62 G HN 0.137 nan 8.290 nan 0.000 0.539 63 E N 0.499 120.506 120.200 -0.321 0.000 2.150 63 E HA -0.066 4.281 4.350 -0.006 0.000 0.193 63 E C 2.726 179.242 176.600 -0.141 0.000 0.985 63 E CA 1.152 57.364 56.400 -0.313 0.000 0.814 63 E CB -0.657 28.730 29.700 -0.522 0.000 0.752 63 E HN 0.329 nan 8.360 nan 0.000 0.466 64 T N 1.130 115.651 114.554 -0.055 0.000 2.737 64 T HA -0.127 4.220 4.350 -0.006 0.000 0.265 64 T C 1.939 176.566 174.700 -0.122 0.000 1.038 64 T CA 1.283 63.360 62.100 -0.038 0.000 1.144 64 T CB -0.082 68.833 68.868 0.078 0.000 0.866 64 T HN 0.160 nan 8.240 nan 0.000 0.434 65 R N 1.294 121.740 120.500 -0.092 0.000 2.096 65 R HA -0.144 4.192 4.340 -0.006 0.000 0.240 65 R C 2.250 178.462 176.300 -0.146 0.000 1.139 65 R CA 1.667 57.705 56.100 -0.105 0.000 0.952 65 R CB -0.108 30.143 30.300 -0.081 0.000 0.854 65 R HN 0.322 nan 8.270 nan 0.000 0.436 66 K N -0.231 120.076 120.400 -0.155 0.000 2.057 66 K HA -0.101 4.216 4.320 -0.006 0.000 0.207 66 K C 2.049 178.556 176.600 -0.155 0.000 1.049 66 K CA 1.400 57.592 56.287 -0.158 0.000 0.931 66 K CB -0.242 32.160 32.500 -0.163 0.000 0.714 66 K HN 0.088 nan 8.250 nan 0.000 0.440 67 V N 1.876 121.679 119.914 -0.185 0.000 2.548 67 V HA -0.211 3.906 4.120 -0.006 0.000 0.249 67 V C 1.773 177.595 176.094 -0.453 0.000 1.055 67 V CA 1.675 63.848 62.300 -0.212 0.000 1.065 67 V CB -0.173 31.511 31.823 -0.231 0.000 0.681 67 V HN 0.258 nan 8.190 nan 0.000 0.462 68 K N 0.102 120.206 120.400 -0.494 0.000 2.097 68 K HA -0.056 4.260 4.320 -0.006 0.000 0.205 68 K C 2.235 178.656 176.600 -0.298 0.000 1.050 68 K CA 1.350 57.388 56.287 -0.416 0.000 0.938 68 K CB -0.380 31.971 32.500 -0.248 0.000 0.718 68 K HN 0.531 nan 8.250 nan 0.000 0.442 69 A N 0.784 123.466 122.820 -0.230 0.000 1.933 69 A HA -0.217 4.100 4.320 -0.006 0.000 0.218 69 A C 1.895 179.354 177.584 -0.208 0.000 1.175 69 A CA 1.533 53.458 52.037 -0.187 0.000 0.628 69 A CB -0.759 18.143 19.000 -0.162 0.000 0.814 69 A HN 0.411 nan 8.150 nan 0.000 0.444 70 H N 0.208 119.055 119.070 -0.371 0.000 2.353 70 H HA -0.129 4.424 4.556 -0.005 0.000 0.300 70 H C 2.576 177.484 175.328 -0.699 0.000 1.090 70 H CA 1.633 57.415 56.048 -0.444 0.000 1.327 70 H CB 0.157 29.656 29.762 -0.437 0.000 1.383 70 H HN 0.646 nan 8.280 nan 0.000 0.508 71 S N -0.040 115.082 115.700 -0.963 0.000 2.383 71 S HA -0.208 4.258 4.470 -0.006 0.000 0.229 71 S C 1.981 176.338 174.600 -0.404 0.000 1.030 71 S CA 1.200 58.626 58.200 -1.290 0.000 1.002 71 S CB -0.124 62.429 63.200 -1.079 0.000 0.829 71 S HN 0.451 nan 8.310 nan 0.000 0.467 72 Q N 1.252 120.900 119.800 -0.253 0.000 2.123 72 Q HA -0.044 4.292 4.340 -0.006 0.000 0.199 72 Q C 2.739 178.718 176.000 -0.036 0.000 0.966 72 Q CA 1.976 57.717 55.803 -0.103 0.000 0.845 72 Q CB -1.369 27.314 28.738 -0.092 0.000 0.907 72 Q HN 0.942 nan 8.270 nan 0.000 0.439 73 T N -1.850 112.683 114.554 -0.035 0.000 2.788 73 T HA -0.186 4.161 4.350 -0.006 0.000 0.268 73 T C 1.640 176.458 174.700 0.196 0.000 1.044 73 T CA 1.527 63.656 62.100 0.048 0.000 1.139 73 T CB -0.352 68.517 68.868 0.001 0.000 0.867 73 T HN 0.180 nan 8.240 nan 0.000 0.454 74 H N 1.246 120.374 119.070 0.097 0.000 2.387 74 H HA 0.200 4.753 4.556 -0.006 0.000 0.299 74 H C 2.623 178.025 175.328 0.123 0.000 1.090 74 H CA 1.378 57.540 56.048 0.190 0.000 1.332 74 H CB -0.226 29.704 29.762 0.279 0.000 1.386 74 H HN 0.392 nan 8.280 nan 0.000 0.516 75 R N -0.549 120.058 120.500 0.178 0.000 2.073 75 R HA -0.089 4.247 4.340 -0.006 0.000 0.234 75 R C 2.346 178.678 176.300 0.053 0.000 1.134 75 R CA 1.353 57.514 56.100 0.102 0.000 0.952 75 R CB -0.324 30.014 30.300 0.062 0.000 0.850 75 R HN 0.119 nan 8.270 nan 0.000 0.433 76 V N 1.531 121.465 119.914 0.033 0.000 2.343 76 V HA -0.259 3.857 4.120 -0.006 0.000 0.247 76 V C 1.523 177.589 176.094 -0.046 0.000 1.051 76 V CA 1.968 64.261 62.300 -0.010 0.000 1.036 76 V CB -0.471 31.344 31.823 -0.014 0.000 0.654 76 V HN 0.294 nan 8.190 nan 0.000 0.451 77 D N 0.161 120.553 120.400 -0.013 0.000 2.123 77 D HA -0.160 4.477 4.640 -0.006 0.000 0.196 77 D C 2.127 178.342 176.300 -0.141 0.000 0.992 77 D CA 1.234 55.185 54.000 -0.082 0.000 0.833 77 D CB -0.369 40.458 40.800 0.044 0.000 0.954 77 D HN 0.337 nan 8.370 nan 0.000 0.455 78 L N 0.561 121.761 121.223 -0.037 0.000 2.042 78 L HA -0.129 4.208 4.340 -0.006 0.000 0.210 78 L C 2.555 179.374 176.870 -0.086 0.000 1.076 78 L CA 1.591 56.423 54.840 -0.013 0.000 0.749 78 L CB -0.650 41.459 42.059 0.084 0.000 0.893 78 L HN 0.105 nan 8.230 nan 0.000 0.432 79 G N -1.235 107.513 108.800 -0.088 0.000 2.421 79 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.216 79 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.216 79 G C 1.562 176.334 174.900 -0.213 0.000 1.171 79 G CA 1.238 46.272 45.100 -0.110 0.000 0.775 79 G HN 0.296 nan 8.290 nan 0.000 0.543 80 T N 1.439 115.808 114.554 -0.308 0.000 2.684 80 T HA -0.065 4.281 4.350 -0.006 0.000 0.267 80 T C 2.443 176.674 174.700 -0.781 0.000 1.036 80 T CA 1.092 62.859 62.100 -0.554 0.000 1.148 80 T CB -0.244 68.267 68.868 -0.595 0.000 0.863 80 T HN 0.136 nan 8.240 nan 0.000 0.436 81 L N 0.415 121.242 121.223 -0.661 0.000 2.093 81 L HA -0.013 4.323 4.340 -0.006 0.000 0.208 81 L C 2.840 179.535 176.870 -0.292 0.000 1.085 81 L CA 1.114 55.567 54.840 -0.645 0.000 0.755 81 L CB -0.467 40.958 42.059 -1.057 0.000 0.904 81 L HN 0.148 nan 8.230 nan 0.000 0.435 82 R N 0.303 120.664 120.500 -0.232 0.000 2.091 82 R HA -0.160 4.177 4.340 -0.006 0.000 0.238 82 R C 2.211 178.487 176.300 -0.041 0.000 1.136 82 R CA 1.592 57.628 56.100 -0.106 0.000 0.959 82 R CB -0.483 29.754 30.300 -0.106 0.000 0.856 82 R HN 0.397 nan 8.270 nan 0.000 0.437 83 G N -0.064 108.672 108.800 -0.106 0.000 2.433 83 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.216 83 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.216 83 G C 1.008 175.935 174.900 0.045 0.000 1.186 83 G CA 0.629 45.701 45.100 -0.047 0.000 0.779 83 G HN 0.287 nan 8.290 nan 0.000 0.543 84 Y N 0.036 120.241 120.300 -0.158 0.000 2.139 84 Y HA -0.118 4.429 4.550 -0.006 0.000 0.282 84 Y C 2.199 177.908 175.900 -0.319 0.000 1.179 84 Y CA 0.407 58.339 58.100 -0.280 0.000 1.161 84 Y CB -0.891 37.310 38.460 -0.430 0.000 0.970 84 Y HN 0.330 nan 8.280 nan 0.000 0.511 85 Y N -0.449 119.919 120.300 0.114 0.000 2.468 85 Y HA 0.141 4.687 4.550 -0.006 0.000 0.268 85 Y C 0.906 176.846 175.900 0.067 0.000 1.177 85 Y CA -0.279 57.879 58.100 0.097 0.000 1.265 85 Y CB -0.457 38.086 38.460 0.138 0.000 1.103 85 Y HN 0.075 nan 8.280 nan 0.000 0.522 86 N N 1.559 120.347 118.700 0.147 0.000 2.725 86 N HA -0.238 4.498 4.740 -0.006 0.000 0.251 86 N C -0.845 174.728 175.510 0.105 0.000 1.031 86 N CA 0.571 53.681 53.050 0.099 0.000 0.720 86 N CB -0.818 37.718 38.487 0.081 0.000 0.930 86 N HN 0.495 nan 8.380 nan 0.000 0.543 87 Q N -0.371 119.490 119.800 0.100 0.000 2.226 87 Q HA 0.453 4.789 4.340 -0.006 0.000 0.256 87 Q C 0.141 176.187 176.000 0.076 0.000 0.962 87 Q CA -0.689 55.171 55.803 0.095 0.000 0.887 87 Q CB 1.457 30.235 28.738 0.066 0.000 1.282 87 Q HN 0.357 nan 8.270 nan 0.000 0.449 88 S N 0.448 116.208 115.700 0.099 0.000 2.579 88 S HA -0.030 4.436 4.470 -0.006 0.000 0.275 88 S C 0.554 175.211 174.600 0.096 0.000 1.345 88 S CA -0.067 58.184 58.200 0.085 0.000 1.031 88 S CB 0.517 63.767 63.200 0.083 0.000 0.892 88 S HN 0.621 nan 8.310 nan 0.000 0.529 89 E N 2.231 122.472 120.200 0.069 0.000 2.511 89 E HA 0.018 4.364 4.350 -0.006 0.000 0.196 89 E C 1.725 178.374 176.600 0.082 0.000 1.066 89 E CA 0.603 57.045 56.400 0.070 0.000 0.871 89 E CB -0.101 29.626 29.700 0.045 0.000 0.863 89 E HN 0.700 nan 8.360 nan 0.000 0.520 90 A N 1.309 124.177 122.820 0.080 0.000 2.021 90 A HA 0.139 4.456 4.320 -0.006 0.000 0.216 90 A C 1.467 179.085 177.584 0.056 0.000 1.163 90 A CA 0.668 52.741 52.037 0.060 0.000 0.676 90 A CB -0.112 18.913 19.000 0.041 0.000 0.818 90 A HN 0.229 nan 8.150 nan 0.000 0.453 91 G N -0.533 108.320 108.800 0.089 0.000 2.507 91 G HA2 0.409 4.366 3.960 -0.006 0.000 0.271 91 G HA3 0.409 4.366 3.960 -0.006 0.000 0.271 91 G C -0.035 174.825 174.900 -0.067 0.000 1.189 91 G CA 0.352 45.442 45.100 -0.016 0.000 0.859 91 G HN 0.260 nan 8.290 nan 0.000 0.542 92 S N 0.045 115.616 115.700 -0.215 0.000 2.537 92 S HA 0.458 4.925 4.470 -0.006 0.000 0.275 92 S C -0.310 174.004 174.600 -0.476 0.000 1.272 92 S CA -0.682 57.407 58.200 -0.186 0.000 1.050 92 S CB 0.124 63.253 63.200 -0.118 0.000 0.961 92 S HN 0.576 nan 8.310 nan 0.000 0.496 93 H N 1.754 120.814 119.070 -0.016 0.000 2.894 93 H HA 0.475 5.028 4.556 -0.006 0.000 0.368 93 H C -0.764 174.542 175.328 -0.038 0.000 1.181 93 H CA -0.696 55.308 56.048 -0.073 0.000 1.146 93 H CB 1.950 31.707 29.762 -0.009 0.000 1.839 93 H HN 0.518 nan 8.280 nan 0.000 0.557 94 T N 1.995 116.555 114.554 0.010 0.000 2.841 94 T HA 0.346 4.693 4.350 -0.006 0.000 0.285 94 T C -0.067 174.678 174.700 0.073 0.000 0.991 94 T CA -0.804 61.311 62.100 0.026 0.000 0.966 94 T CB 1.367 70.213 68.868 -0.036 0.000 0.962 94 T HN 0.447 nan 8.240 nan 0.000 0.438 95 V N 1.795 121.748 119.914 0.065 0.000 2.483 95 V HA 0.759 4.875 4.120 -0.006 0.000 0.295 95 V C -0.741 175.244 176.094 -0.182 0.000 1.035 95 V CA -0.841 61.405 62.300 -0.090 0.000 0.896 95 V CB 1.526 33.206 31.823 -0.237 0.000 0.986 95 V HN 0.872 nan 8.190 nan 0.000 0.447 96 Q N 2.879 122.506 119.800 -0.288 0.000 2.372 96 Q HA 0.658 4.994 4.340 -0.006 0.000 0.273 96 Q C -0.974 174.914 176.000 -0.187 0.000 1.078 96 Q CA -0.700 55.053 55.803 -0.082 0.000 0.806 96 Q CB 3.373 32.123 28.738 0.020 0.000 1.332 96 Q HN 0.880 nan 8.270 nan 0.000 0.435 97 R N 2.469 123.063 120.500 0.157 0.000 2.686 97 R HA 0.642 4.978 4.340 -0.006 0.000 0.283 97 R C -1.605 174.888 176.300 0.322 0.000 0.978 97 R CA -0.574 55.673 56.100 0.244 0.000 0.897 97 R CB 1.681 32.250 30.300 0.449 0.000 1.192 97 R HN 0.606 nan 8.270 nan 0.000 0.457 98 M N 4.921 124.640 119.600 0.198 0.000 2.457 98 M HA 0.391 4.867 4.480 -0.006 0.000 0.300 98 M C -2.043 174.336 176.300 0.131 0.000 1.141 98 M CA -0.649 54.661 55.300 0.017 0.000 0.901 98 M CB 1.942 34.498 32.600 -0.074 0.000 1.687 98 M HN 0.772 nan 8.290 nan 0.000 0.449 99 Y N 1.222 121.588 120.300 0.111 0.000 2.670 99 Y HA 0.922 5.469 4.550 -0.005 0.000 0.334 99 Y C -0.569 175.520 175.900 0.315 0.000 1.185 99 Y CA -0.404 57.852 58.100 0.260 0.000 1.053 99 Y CB 0.937 39.610 38.460 0.356 0.000 1.298 99 Y HN 0.996 nan 8.280 nan 0.000 0.459 100 G N -0.692 108.564 108.800 0.760 0.000 2.352 100 G HA2 0.467 4.424 3.960 -0.006 0.000 0.283 100 G HA3 0.467 4.424 3.960 -0.006 0.000 0.283 100 G C -1.598 173.644 174.900 0.571 0.000 1.308 100 G CA -0.434 45.051 45.100 0.641 0.000 0.892 100 G HN 1.785 nan 8.290 nan 0.000 0.504 101 c N -0.978 117.882 118.600 0.434 0.000 2.994 101 c HA 0.891 5.458 4.570 -0.006 0.000 0.305 101 c C -1.354 172.876 174.090 0.233 0.000 1.251 101 c CA -1.217 55.311 56.329 0.332 0.000 1.478 101 c CB 1.683 44.376 42.510 0.304 0.000 1.922 101 c HN 0.763 nan 8.230 nan 0.000 0.472 102 D N 1.218 121.673 120.400 0.091 0.000 2.248 102 D HA 0.666 5.302 4.640 -0.006 0.000 0.246 102 D C -0.132 176.123 176.300 -0.075 0.000 1.027 102 D CA -0.070 53.949 54.000 0.032 0.000 0.853 102 D CB 2.134 42.948 40.800 0.023 0.000 1.243 102 D HN 0.956 nan 8.370 nan 0.000 0.462 103 V N -1.265 118.651 119.914 0.004 0.000 2.864 103 V HA 0.969 5.086 4.120 -0.006 0.000 0.314 103 V C 0.537 176.668 176.094 0.061 0.000 1.073 103 V CA -0.708 61.612 62.300 0.033 0.000 0.956 103 V CB 1.579 33.461 31.823 0.098 0.000 1.023 103 V HN 0.498 nan 8.190 nan 0.000 0.435 104 G N 1.095 109.946 108.800 0.086 0.000 2.509 104 G HA2 0.392 4.348 3.960 -0.006 0.000 0.269 104 G HA3 0.392 4.348 3.960 -0.006 0.000 0.269 104 G C 0.761 175.779 174.900 0.197 0.000 1.416 104 G CA 0.148 45.302 45.100 0.090 0.000 1.052 104 G HN 0.948 nan 8.290 nan 0.000 0.542 105 S N 0.369 116.151 115.700 0.137 0.000 2.447 105 S HA -0.096 4.370 4.470 -0.006 0.000 0.233 105 S C 1.692 176.387 174.600 0.159 0.000 1.006 105 S CA 1.477 59.779 58.200 0.170 0.000 0.957 105 S CB -0.162 63.079 63.200 0.067 0.000 0.773 105 S HN 0.740 nan 8.310 nan 0.000 0.507 106 D N -1.023 119.449 120.400 0.120 0.000 2.328 106 D HA -0.070 4.566 4.640 -0.006 0.000 0.226 106 D C -0.171 176.224 176.300 0.157 0.000 1.066 106 D CA -0.137 53.885 54.000 0.037 0.000 0.861 106 D CB -0.506 40.307 40.800 0.023 0.000 0.912 106 D HN 0.345 nan 8.370 nan 0.000 0.521 107 W N 0.696 122.026 121.300 0.050 0.000 3.520 107 W HA -0.251 4.406 4.660 -0.006 0.000 0.305 107 W C -0.141 176.408 176.519 0.049 0.000 1.150 107 W CA -0.540 56.836 57.345 0.052 0.000 0.656 107 W CB -2.670 26.802 29.460 0.020 0.000 2.198 107 W HN 0.114 nan 8.180 nan 0.000 1.417 108 R N 0.042 120.685 120.500 0.238 0.000 2.500 108 R HA 0.439 4.775 4.340 -0.006 0.000 0.277 108 R C 0.330 176.736 176.300 0.177 0.000 1.026 108 R CA -1.182 55.029 56.100 0.186 0.000 1.058 108 R CB 0.491 30.874 30.300 0.138 0.000 1.078 108 R HN -0.159 nan 8.270 nan 0.000 0.509 109 F N 2.483 122.465 119.950 0.053 0.000 2.612 109 F HA -0.104 4.419 4.527 -0.006 0.000 0.389 109 F C 0.431 176.248 175.800 0.027 0.000 1.055 109 F CA 0.656 58.676 58.000 0.033 0.000 1.232 109 F CB 0.366 39.372 39.000 0.011 0.000 1.044 109 F HN 0.427 nan 8.300 nan 0.000 0.560 110 L N 5.273 126.073 121.223 -0.705 0.000 2.433 110 L HA 0.274 4.611 4.340 -0.006 0.000 0.200 110 L C 0.307 176.617 176.870 -0.934 0.000 1.059 110 L CA 0.064 54.556 54.840 -0.581 0.000 0.835 110 L CB -0.020 41.870 42.059 -0.282 0.000 1.076 110 L HN 0.676 nan 8.230 nan 0.000 0.481 111 R N -1.026 118.730 120.500 -1.241 0.000 2.712 111 R HA 0.611 4.947 4.340 -0.006 0.000 0.272 111 R C -1.129 174.816 176.300 -0.592 0.000 1.032 111 R CA -0.698 54.866 56.100 -0.894 0.000 0.874 111 R CB 1.117 31.108 30.300 -0.515 0.000 1.256 111 R HN -0.086 nan 8.270 nan 0.000 0.468 112 G N 0.495 109.179 108.800 -0.192 0.000 2.569 112 G HA2 0.721 4.678 3.960 -0.006 0.000 0.300 112 G HA3 0.721 4.678 3.960 -0.006 0.000 0.300 112 G C -1.827 172.912 174.900 -0.268 0.000 1.269 112 G CA -0.809 44.303 45.100 0.021 0.000 0.959 112 G HN 0.401 nan 8.290 nan 0.000 0.478 113 Y N -0.421 120.041 120.300 0.270 0.000 2.534 113 Y HA 0.605 5.152 4.550 -0.005 0.000 0.345 113 Y C -0.413 175.726 175.900 0.400 0.000 1.031 113 Y CA -1.031 57.233 58.100 0.272 0.000 1.022 113 Y CB 2.849 41.442 38.460 0.221 0.000 1.292 113 Y HN 0.634 nan 8.280 nan 0.000 0.459 114 H N 3.311 122.653 119.070 0.453 0.000 3.287 114 H HA 0.278 4.831 4.556 -0.006 0.000 0.330 114 H C -1.836 173.807 175.328 0.524 0.000 1.064 114 H CA -0.510 55.827 56.048 0.481 0.000 1.544 114 H CB 1.462 31.448 29.762 0.372 0.000 1.918 114 H HN 0.956 nan 8.280 nan 0.000 0.477 115 Q N 4.141 124.157 119.800 0.361 0.000 2.462 115 Q HA 0.395 4.731 4.340 -0.006 0.000 0.285 115 Q C -1.852 174.415 176.000 0.446 0.000 1.035 115 Q CA -1.199 54.887 55.803 0.472 0.000 0.799 115 Q CB 3.181 32.158 28.738 0.398 0.000 1.452 115 Q HN 0.454 nan 8.270 nan 0.000 0.404 116 Y N -0.152 120.378 120.300 0.384 0.000 2.492 116 Y HA 0.736 5.282 4.550 -0.005 0.000 0.346 116 Y C -1.602 174.511 175.900 0.354 0.000 0.997 116 Y CA -0.557 57.770 58.100 0.379 0.000 1.025 116 Y CB 2.522 41.269 38.460 0.479 0.000 1.263 116 Y HN 0.962 nan 8.280 nan 0.000 0.454 117 A N 4.059 127.045 122.820 0.277 0.000 2.435 117 A HA 0.654 4.970 4.320 -0.006 0.000 0.304 117 A C -2.556 175.203 177.584 0.293 0.000 1.064 117 A CA -0.554 51.666 52.037 0.304 0.000 0.727 117 A CB 1.122 20.222 19.000 0.166 0.000 1.284 117 A HN 0.663 nan 8.150 nan 0.000 0.415 118 Y N 1.222 121.628 120.300 0.177 0.000 2.350 118 Y HA 0.438 4.985 4.550 -0.006 0.000 0.338 118 Y C -0.235 175.685 175.900 0.032 0.000 0.961 118 Y CA -0.944 57.198 58.100 0.069 0.000 1.100 118 Y CB 1.256 39.729 38.460 0.021 0.000 1.179 118 Y HN 0.888 nan 8.280 nan 0.000 0.454 119 D N 4.488 124.645 120.400 -0.404 0.000 2.701 119 D HA -0.185 4.452 4.640 -0.006 0.000 0.235 119 D C 1.133 177.340 176.300 -0.156 0.000 1.155 119 D CA 2.025 55.806 54.000 -0.366 0.000 0.649 119 D CB -1.138 39.329 40.800 -0.555 0.000 1.050 119 D HN 1.269 nan 8.370 nan 0.000 0.425 120 G N -0.640 108.121 108.800 -0.064 0.000 2.157 120 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.248 120 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.248 120 G C 0.195 175.107 174.900 0.021 0.000 0.979 120 G CA 0.770 45.858 45.100 -0.020 0.000 0.650 120 G HN 0.725 nan 8.290 nan 0.000 0.529 121 K N 0.248 120.681 120.400 0.055 0.000 2.443 121 K HA 0.589 4.905 4.320 -0.006 0.000 0.251 121 K C -1.203 175.510 176.600 0.188 0.000 0.972 121 K CA -0.969 55.380 56.287 0.102 0.000 0.833 121 K CB 1.720 34.270 32.500 0.084 0.000 1.317 121 K HN -0.096 nan 8.250 nan 0.000 0.441 122 D N 1.356 121.871 120.400 0.190 0.000 2.506 122 D HA -0.040 4.596 4.640 -0.006 0.000 0.234 122 D C 0.083 176.586 176.300 0.337 0.000 1.143 122 D CA 0.416 54.564 54.000 0.247 0.000 0.871 122 D CB 0.339 41.254 40.800 0.191 0.000 1.190 122 D HN 0.572 nan 8.370 nan 0.000 0.459 123 Y N 2.165 122.625 120.300 0.265 0.000 2.740 123 Y HA 0.387 4.934 4.550 -0.006 0.000 0.257 123 Y C 0.131 176.129 175.900 0.164 0.000 1.064 123 Y CA 0.077 58.328 58.100 0.251 0.000 1.351 123 Y CB 0.663 39.333 38.460 0.351 0.000 1.439 123 Y HN 0.419 nan 8.280 nan 0.000 0.488 124 I N 0.596 121.294 120.570 0.214 0.000 2.841 124 I HA 0.657 4.823 4.170 -0.006 0.000 0.298 124 I C -1.920 174.457 176.117 0.433 0.000 1.304 124 I CA -0.998 60.374 61.300 0.120 0.000 1.019 124 I CB 2.102 39.984 38.000 -0.197 0.000 1.282 124 I HN 0.162 nan 8.210 nan 0.000 0.432 125 A N 5.984 129.101 122.820 0.496 0.000 2.520 125 A HA 0.648 4.964 4.320 -0.006 0.000 0.298 125 A C -1.741 176.191 177.584 0.579 0.000 1.051 125 A CA -0.516 51.858 52.037 0.563 0.000 0.690 125 A CB 1.615 20.839 19.000 0.374 0.000 1.281 125 A HN 0.630 nan 8.150 nan 0.000 0.402 126 L N 1.961 123.454 121.223 0.449 0.000 2.410 126 L HA 0.280 4.616 4.340 -0.006 0.000 0.273 126 L C 0.532 177.394 176.870 -0.015 0.000 1.152 126 L CA 0.589 55.358 54.840 -0.120 0.000 0.855 126 L CB 0.144 42.068 42.059 -0.225 0.000 1.129 126 L HN 0.703 nan 8.230 nan 0.000 0.463 127 K N 3.416 123.749 120.400 -0.112 0.000 2.138 127 K HA 0.038 4.355 4.320 -0.006 0.000 0.251 127 K C 0.814 177.381 176.600 -0.054 0.000 1.015 127 K CA -0.259 56.006 56.287 -0.036 0.000 0.917 127 K CB 0.592 33.068 32.500 -0.040 0.000 1.021 127 K HN 0.673 nan 8.250 nan 0.000 0.485 128 E N 1.267 121.451 120.200 -0.027 0.000 2.209 128 E HA -0.226 4.120 4.350 -0.006 0.000 0.196 128 E C 0.991 177.574 176.600 -0.028 0.000 0.993 128 E CA 1.659 58.034 56.400 -0.042 0.000 0.819 128 E CB 0.098 29.778 29.700 -0.034 0.000 0.745 128 E HN 0.591 nan 8.360 nan 0.000 0.477 129 D N 0.207 120.585 120.400 -0.036 0.000 2.371 129 D HA -0.171 4.465 4.640 -0.006 0.000 0.221 129 D C 1.083 177.345 176.300 -0.064 0.000 0.986 129 D CA 0.381 54.360 54.000 -0.034 0.000 0.899 129 D CB -0.361 40.420 40.800 -0.032 0.000 0.902 129 D HN 0.394 nan 8.370 nan 0.000 0.530 130 L N -1.673 119.489 121.223 -0.103 0.000 4.179 130 L HA -0.308 4.029 4.340 -0.006 0.000 0.418 130 L C 1.071 177.825 176.870 -0.194 0.000 1.168 130 L CA 0.707 55.456 54.840 -0.152 0.000 0.972 130 L CB -1.637 40.369 42.059 -0.089 0.000 2.005 130 L HN 0.191 nan 8.230 nan 0.000 0.935 131 R N -0.996 119.388 120.500 -0.193 0.000 2.453 131 R HA 0.215 4.552 4.340 -0.006 0.000 0.233 131 R C 0.692 176.872 176.300 -0.200 0.000 0.895 131 R CA 0.777 56.784 56.100 -0.155 0.000 1.028 131 R CB 0.985 31.241 30.300 -0.073 0.000 1.255 131 R HN 0.474 nan 8.270 nan 0.000 0.571 132 S N -1.084 114.444 115.700 -0.287 0.000 2.661 132 S HA 0.571 5.037 4.470 -0.006 0.000 0.285 132 S C -1.464 172.912 174.600 -0.374 0.000 1.138 132 S CA -0.980 57.083 58.200 -0.228 0.000 0.855 132 S CB 1.383 64.557 63.200 -0.044 0.000 1.136 132 S HN 0.183 nan 8.310 nan 0.000 0.484 133 W N 0.296 121.635 121.300 0.066 0.000 2.666 133 W HA 0.570 5.226 4.660 -0.006 0.000 0.334 133 W C -0.495 176.044 176.519 0.034 0.000 1.051 133 W CA -0.570 56.819 57.345 0.073 0.000 1.224 133 W CB 2.118 31.619 29.460 0.069 0.000 1.405 133 W HN 0.560 nan 8.180 nan 0.000 0.513 134 T N 2.908 117.640 114.554 0.296 0.000 2.781 134 T HA 0.524 4.871 4.350 -0.006 0.000 0.305 134 T C 0.028 174.794 174.700 0.111 0.000 1.001 134 T CA -0.401 61.798 62.100 0.166 0.000 0.950 134 T CB 0.313 69.267 68.868 0.143 0.000 0.955 134 T HN 0.479 nan 8.240 nan 0.000 0.471 135 A N 2.561 125.381 122.820 0.000 0.000 2.320 135 A HA 0.669 4.985 4.320 -0.006 0.000 0.287 135 A C 1.457 178.986 177.584 -0.092 0.000 1.181 135 A CA -0.489 51.461 52.037 -0.144 0.000 0.831 135 A CB 0.224 19.074 19.000 -0.251 0.000 1.102 135 A HN 0.946 nan 8.150 nan 0.000 0.513 136 A N 2.345 125.108 122.820 -0.096 0.000 2.014 136 A HA 0.268 4.584 4.320 -0.006 0.000 0.218 136 A C 0.726 178.313 177.584 0.005 0.000 1.163 136 A CA 1.641 53.678 52.037 -0.000 0.000 0.652 136 A CB -0.322 18.720 19.000 0.069 0.000 0.808 136 A HN 0.949 nan 8.150 nan 0.000 0.449 137 D N -4.684 115.690 120.400 -0.043 0.000 2.759 137 D HA 0.273 4.909 4.640 -0.006 0.000 0.321 137 D C 0.408 176.658 176.300 -0.082 0.000 1.267 137 D CA -0.415 53.581 54.000 -0.006 0.000 0.933 137 D CB -0.087 40.776 40.800 0.106 0.000 1.431 137 D HN -0.138 nan 8.370 nan 0.000 0.504 138 M N 0.971 120.536 119.600 -0.059 0.000 2.086 138 M HA 0.107 4.584 4.480 -0.006 0.000 0.261 138 M C 1.857 178.031 176.300 -0.211 0.000 1.067 138 M CA 2.730 57.962 55.300 -0.114 0.000 1.116 138 M CB -1.083 31.472 32.600 -0.076 0.000 1.348 138 M HN 0.592 nan 8.290 nan 0.000 0.407 139 A N -0.122 122.562 122.820 -0.227 0.000 1.917 139 A HA -0.064 4.252 4.320 -0.006 0.000 0.219 139 A C 2.351 179.678 177.584 -0.429 0.000 1.182 139 A CA 2.325 54.121 52.037 -0.401 0.000 0.633 139 A CB -1.551 17.066 19.000 -0.638 0.000 0.819 139 A HN 0.698 nan 8.150 nan 0.000 0.448 140 A N -1.418 121.148 122.820 -0.423 0.000 2.121 140 A HA -0.100 4.217 4.320 -0.006 0.000 0.218 140 A C 1.975 179.173 177.584 -0.642 0.000 1.154 140 A CA 1.290 52.858 52.037 -0.783 0.000 0.679 140 A CB -0.367 17.992 19.000 -1.069 0.000 0.795 140 A HN 0.541 nan 8.150 nan 0.000 0.458 141 Q N -0.383 119.114 119.800 -0.504 0.000 2.170 141 Q HA -0.134 4.203 4.340 -0.006 0.000 0.203 141 Q C 2.031 177.608 176.000 -0.706 0.000 0.976 141 Q CA 1.963 57.423 55.803 -0.573 0.000 0.858 141 Q CB -0.837 27.673 28.738 -0.380 0.000 0.907 141 Q HN 0.673 nan 8.270 nan 0.000 0.433 142 T N 0.708 114.934 114.554 -0.546 0.000 2.708 142 T HA -0.109 4.238 4.350 -0.006 0.000 0.266 142 T C 1.898 176.325 174.700 -0.456 0.000 1.037 142 T CA 1.840 63.662 62.100 -0.463 0.000 1.146 142 T CB -0.300 68.163 68.868 -0.675 0.000 0.865 142 T HN 0.335 nan 8.240 nan 0.000 0.435 143 T N 1.577 115.803 114.554 -0.546 0.000 2.788 143 T HA -0.062 4.284 4.350 -0.006 0.000 0.268 143 T C 1.947 176.100 174.700 -0.913 0.000 1.044 143 T CA 1.193 62.855 62.100 -0.731 0.000 1.139 143 T CB -0.153 68.234 68.868 -0.801 0.000 0.867 143 T HN 0.407 nan 8.240 nan 0.000 0.454 144 K N 0.255 120.182 120.400 -0.788 0.000 2.032 144 K HA -0.210 4.106 4.320 -0.006 0.000 0.209 144 K C 2.242 178.605 176.600 -0.395 0.000 1.048 144 K CA 1.516 57.412 56.287 -0.651 0.000 0.927 144 K CB -0.132 32.045 32.500 -0.539 0.000 0.712 144 K HN 0.397 nan 8.250 nan 0.000 0.441 145 H N 0.508 119.430 119.070 -0.246 0.000 2.353 145 H HA -0.109 4.444 4.556 -0.006 0.000 0.300 145 H C 2.048 177.297 175.328 -0.132 0.000 1.090 145 H CA 1.544 57.500 56.048 -0.154 0.000 1.327 145 H CB -0.229 29.447 29.762 -0.143 0.000 1.383 145 H HN 0.278 nan 8.280 nan 0.000 0.508 146 K N 0.136 120.494 120.400 -0.069 0.000 2.032 146 K HA -0.172 4.145 4.320 -0.006 0.000 0.209 146 K C 1.912 178.572 176.600 0.100 0.000 1.048 146 K CA 1.534 57.809 56.287 -0.019 0.000 0.927 146 K CB -0.076 32.381 32.500 -0.071 0.000 0.712 146 K HN 0.156 nan 8.250 nan 0.000 0.441 147 W N 1.585 122.734 121.300 -0.251 0.000 2.467 147 W HA 0.004 4.660 4.660 -0.006 0.000 0.275 147 W C 1.771 178.208 176.519 -0.138 0.000 1.239 147 W CA 0.483 57.659 57.345 -0.282 0.000 1.266 147 W CB -0.493 28.584 29.460 -0.639 0.000 1.112 147 W HN 0.288 nan 8.180 nan 0.000 0.576 148 E N -0.049 120.214 120.200 0.104 0.000 2.072 148 E HA -0.110 4.236 4.350 -0.006 0.000 0.191 148 E C 2.325 178.843 176.600 -0.137 0.000 0.985 148 E CA 1.370 57.825 56.400 0.091 0.000 0.801 148 E CB -0.312 29.467 29.700 0.131 0.000 0.750 148 E HN 0.100 nan 8.360 nan 0.000 0.452 149 A N 0.970 123.726 122.820 -0.108 0.000 2.015 149 A HA 0.023 4.340 4.320 -0.006 0.000 0.219 149 A C 2.145 179.569 177.584 -0.267 0.000 1.163 149 A CA 1.392 53.319 52.037 -0.183 0.000 0.646 149 A CB -0.155 18.808 19.000 -0.061 0.000 0.806 149 A HN 0.247 nan 8.150 nan 0.000 0.448 150 A N -2.021 120.712 122.820 -0.144 0.000 2.308 150 A HA 0.295 4.611 4.320 -0.006 0.000 0.217 150 A C 0.560 178.158 177.584 0.023 0.000 1.216 150 A CA 0.262 52.276 52.037 -0.038 0.000 0.864 150 A CB -0.487 18.516 19.000 0.006 0.000 0.902 150 A HN 0.574 nan 8.150 nan 0.000 0.499 151 H N -1.481 117.633 119.070 0.074 0.000 2.791 151 H HA -0.146 4.406 4.556 -0.006 0.000 0.302 151 H C 1.249 176.606 175.328 0.048 0.000 1.198 151 H CA 0.632 56.722 56.048 0.071 0.000 1.145 151 H CB -2.121 27.660 29.762 0.032 0.000 1.385 151 H HN 0.306 nan 8.280 nan 0.000 0.409 152 V N -0.002 119.981 119.914 0.115 0.000 2.332 152 V HA -0.300 3.816 4.120 -0.006 0.000 0.248 152 V C 2.702 178.853 176.094 0.094 0.000 1.055 152 V CA 2.189 64.499 62.300 0.017 0.000 1.038 152 V CB -0.690 31.028 31.823 -0.174 0.000 0.651 152 V HN 0.708 nan 8.190 nan 0.000 0.450 153 A N 0.018 122.984 122.820 0.245 0.000 1.908 153 A HA -0.274 4.042 4.320 -0.006 0.000 0.218 153 A C 2.127 179.692 177.584 -0.031 0.000 1.181 153 A CA 2.146 54.197 52.037 0.023 0.000 0.627 153 A CB -0.521 18.422 19.000 -0.094 0.000 0.818 153 A HN 0.581 nan 8.150 nan 0.000 0.445 154 E N -0.055 120.162 120.200 0.028 0.000 2.110 154 E HA -0.196 4.150 4.350 -0.006 0.000 0.193 154 E C 2.253 178.838 176.600 -0.025 0.000 0.988 154 E CA 1.602 58.002 56.400 -0.001 0.000 0.804 154 E CB -0.247 29.468 29.700 0.024 0.000 0.745 154 E HN 0.778 nan 8.360 nan 0.000 0.458 155 Q N 0.028 119.813 119.800 -0.025 0.000 2.079 155 Q HA -0.086 4.250 4.340 -0.006 0.000 0.200 155 Q C 2.276 178.241 176.000 -0.058 0.000 0.974 155 Q CA 0.988 56.760 55.803 -0.052 0.000 0.840 155 Q CB -0.130 28.559 28.738 -0.081 0.000 0.898 155 Q HN 0.291 nan 8.270 nan 0.000 0.430 156 L N 0.293 121.462 121.223 -0.089 0.000 2.046 156 L HA -0.176 4.160 4.340 -0.006 0.000 0.208 156 L C 2.686 179.557 176.870 0.001 0.000 1.077 156 L CA 1.082 55.877 54.840 -0.076 0.000 0.747 156 L CB -0.398 41.557 42.059 -0.173 0.000 0.896 156 L HN 0.199 nan 8.230 nan 0.000 0.432 157 R N 0.348 120.817 120.500 -0.051 0.000 2.083 157 R HA -0.213 4.123 4.340 -0.006 0.000 0.237 157 R C 2.328 178.576 176.300 -0.086 0.000 1.137 157 R CA 1.610 57.663 56.100 -0.078 0.000 0.951 157 R CB -0.258 29.983 30.300 -0.099 0.000 0.851 157 R HN 0.354 nan 8.270 nan 0.000 0.434 158 A N 0.011 122.801 122.820 -0.051 0.000 1.902 158 A HA -0.231 4.085 4.320 -0.006 0.000 0.217 158 A C 2.012 179.590 177.584 -0.010 0.000 1.181 158 A CA 1.455 53.466 52.037 -0.043 0.000 0.623 158 A CB -0.880 18.107 19.000 -0.023 0.000 0.818 158 A HN 0.646 nan 8.150 nan 0.000 0.443 159 Y N 0.474 120.728 120.300 -0.076 0.000 2.114 159 Y HA -0.140 4.406 4.550 -0.006 0.000 0.284 159 Y C 1.929 177.830 175.900 0.002 0.000 1.143 159 Y CA 1.945 60.017 58.100 -0.046 0.000 1.135 159 Y CB -0.365 38.041 38.460 -0.090 0.000 0.980 159 Y HN 0.193 nan 8.280 nan 0.000 0.499 160 L N 0.016 121.195 121.223 -0.073 0.000 2.093 160 L HA -0.165 4.172 4.340 -0.006 0.000 0.208 160 L C 2.176 178.960 176.870 -0.145 0.000 1.085 160 L CA 1.708 56.503 54.840 -0.074 0.000 0.755 160 L CB -0.438 41.709 42.059 0.147 0.000 0.904 160 L HN 0.286 nan 8.230 nan 0.000 0.435 161 E N -0.718 119.290 120.200 -0.319 0.000 2.385 161 E HA -0.001 4.346 4.350 -0.006 0.000 0.194 161 E C 1.678 178.130 176.600 -0.247 0.000 1.013 161 E CA 0.513 56.590 56.400 -0.537 0.000 0.866 161 E CB 0.284 29.603 29.700 -0.635 0.000 0.832 161 E HN 0.524 nan 8.360 nan 0.000 0.500 162 G N 0.330 109.029 108.800 -0.169 0.000 2.495 162 G HA2 -0.079 3.878 3.960 -0.006 0.000 0.219 162 G HA3 -0.079 3.878 3.960 -0.006 0.000 0.219 162 G C 1.376 176.246 174.900 -0.050 0.000 1.875 162 G CA 0.351 45.401 45.100 -0.084 0.000 0.757 162 G HN 0.031 nan 8.290 nan 0.000 0.682 163 T N 0.643 115.164 114.554 -0.054 0.000 2.665 163 T HA -0.263 4.084 4.350 -0.006 0.000 0.268 163 T C 2.290 176.971 174.700 -0.031 0.000 1.035 163 T CA 1.642 63.763 62.100 0.034 0.000 1.151 163 T CB -0.722 68.183 68.868 0.062 0.000 0.862 163 T HN 0.357 nan 8.240 nan 0.000 0.438 164 c N 1.042 119.389 118.600 -0.422 0.000 2.413 164 c HA -0.065 4.501 4.570 -0.006 0.000 0.276 164 c C 2.807 176.905 174.090 0.014 0.000 1.236 164 c CA 0.709 56.872 56.329 -0.275 0.000 1.735 164 c CB -1.257 40.988 42.510 -0.441 0.000 2.031 164 c HN 0.407 nan 8.230 nan 0.000 0.474 165 V N 1.057 120.981 119.914 0.017 0.000 2.343 165 V HA -0.147 3.970 4.120 -0.006 0.000 0.247 165 V C 2.648 178.752 176.094 0.016 0.000 1.051 165 V CA 2.124 64.462 62.300 0.063 0.000 1.036 165 V CB -0.694 31.200 31.823 0.118 0.000 0.654 165 V HN 0.548 nan 8.190 nan 0.000 0.451 166 E N -1.053 119.163 120.200 0.027 0.000 2.072 166 E HA -0.228 4.119 4.350 -0.006 0.000 0.191 166 E C 2.005 178.481 176.600 -0.206 0.000 0.985 166 E CA 1.448 57.821 56.400 -0.045 0.000 0.801 166 E CB -0.255 29.448 29.700 0.005 0.000 0.750 166 E HN 0.768 nan 8.360 nan 0.000 0.452 167 W N 0.840 122.008 121.300 -0.219 0.000 2.436 167 W HA -0.055 4.601 4.660 -0.006 0.000 0.284 167 W C 2.212 178.307 176.519 -0.706 0.000 1.225 167 W CA 0.258 57.329 57.345 -0.457 0.000 1.271 167 W CB -0.614 28.661 29.460 -0.308 0.000 1.114 167 W HN 0.096 nan 8.180 nan 0.000 0.559 168 L N 1.211 122.320 121.223 -0.189 0.000 2.012 168 L HA -0.163 4.174 4.340 -0.006 0.000 0.210 168 L C 2.302 178.934 176.870 -0.397 0.000 1.073 168 L CA 1.941 56.661 54.840 -0.200 0.000 0.748 168 L CB -0.864 41.153 42.059 -0.070 0.000 0.891 168 L HN -0.071 nan 8.230 nan 0.000 0.431 169 R N -0.763 119.520 120.500 -0.363 0.000 2.083 169 R HA -0.194 4.143 4.340 -0.006 0.000 0.237 169 R C 2.472 178.555 176.300 -0.363 0.000 1.137 169 R CA 1.705 57.570 56.100 -0.392 0.000 0.951 169 R CB -0.578 29.674 30.300 -0.080 0.000 0.851 169 R HN 0.412 nan 8.270 nan 0.000 0.434 170 R N 0.274 120.522 120.500 -0.421 0.000 2.083 170 R HA -0.195 4.142 4.340 -0.006 0.000 0.237 170 R C 1.886 178.009 176.300 -0.296 0.000 1.137 170 R CA 1.716 57.559 56.100 -0.427 0.000 0.951 170 R CB -0.251 29.604 30.300 -0.741 0.000 0.851 170 R HN 0.217 nan 8.270 nan 0.000 0.434 171 Y N 0.975 121.065 120.300 -0.350 0.000 2.181 171 Y HA -0.154 4.393 4.550 -0.005 0.000 0.288 171 Y C 2.287 177.735 175.900 -0.754 0.000 1.146 171 Y CA 0.829 58.614 58.100 -0.525 0.000 1.164 171 Y CB -0.789 37.331 38.460 -0.568 0.000 0.982 171 Y HN 0.047 nan 8.280 nan 0.000 0.515 172 L N -0.210 120.689 121.223 -0.541 0.000 2.042 172 L HA -0.231 4.106 4.340 -0.006 0.000 0.210 172 L C 2.259 178.921 176.870 -0.347 0.000 1.076 172 L CA 1.573 56.035 54.840 -0.629 0.000 0.749 172 L CB -0.513 40.895 42.059 -1.086 0.000 0.893 172 L HN 0.238 nan 8.230 nan 0.000 0.432 173 E N -0.096 119.983 120.200 -0.202 0.000 2.015 173 E HA -0.188 4.158 4.350 -0.006 0.000 0.191 173 E C 1.962 178.512 176.600 -0.084 0.000 0.991 173 E CA 1.287 57.664 56.400 -0.038 0.000 0.802 173 E CB -0.140 29.564 29.700 0.007 0.000 0.759 173 E HN 0.427 nan 8.360 nan 0.000 0.447 174 N N 0.202 118.837 118.700 -0.109 0.000 2.149 174 N HA -0.096 4.641 4.740 -0.006 0.000 0.188 174 N C 1.397 176.871 175.510 -0.059 0.000 1.019 174 N CA 1.396 54.426 53.050 -0.033 0.000 0.857 174 N CB -0.302 38.224 38.487 0.066 0.000 0.997 174 N HN 0.195 nan 8.380 nan 0.000 0.426 175 G N 0.140 108.737 108.800 -0.338 0.000 3.820 175 G HA2 0.033 3.989 3.960 -0.006 0.000 0.293 175 G HA3 0.033 3.989 3.960 -0.006 0.000 0.293 175 G C 1.120 175.836 174.900 -0.307 0.000 1.152 175 G CA -0.370 44.446 45.100 -0.474 0.000 0.921 175 G HN 0.199 nan 8.290 nan 0.000 0.544 176 K N 0.882 121.186 120.400 -0.160 0.000 2.059 176 K HA -0.210 4.106 4.320 -0.006 0.000 0.212 176 K C 1.966 178.550 176.600 -0.027 0.000 1.050 176 K CA 1.766 58.011 56.287 -0.071 0.000 0.927 176 K CB -0.147 32.351 32.500 -0.004 0.000 0.714 176 K HN 0.378 nan 8.250 nan 0.000 0.447 177 E N -0.254 119.942 120.200 -0.006 0.000 2.130 177 E HA -0.212 4.134 4.350 -0.006 0.000 0.196 177 E C 1.592 178.204 176.600 0.020 0.000 0.998 177 E CA 2.067 58.480 56.400 0.022 0.000 0.806 177 E CB 0.019 29.740 29.700 0.035 0.000 0.738 177 E HN 0.681 nan 8.360 nan 0.000 0.459 178 T N -2.010 112.545 114.554 0.002 0.000 3.044 178 T HA 0.095 4.441 4.350 -0.006 0.000 0.237 178 T C 2.158 176.831 174.700 -0.046 0.000 1.001 178 T CA 0.104 62.195 62.100 -0.014 0.000 1.160 178 T CB -0.558 68.333 68.868 0.039 0.000 0.889 178 T HN 0.092 nan 8.240 nan 0.000 0.442 179 L N 0.864 122.034 121.223 -0.088 0.000 2.131 179 L HA 0.027 4.363 4.340 -0.006 0.000 0.210 179 L C 2.637 179.562 176.870 0.092 0.000 1.092 179 L CA 1.307 56.119 54.840 -0.047 0.000 0.759 179 L CB -0.574 41.305 42.059 -0.300 0.000 0.903 179 L HN 0.355 nan 8.230 nan 0.000 0.435 180 Q N 0.120 119.956 119.800 0.059 0.000 2.280 180 Q HA 0.057 4.394 4.340 -0.006 0.000 0.201 180 Q C 0.347 176.463 176.000 0.193 0.000 0.890 180 Q CA -0.259 55.638 55.803 0.157 0.000 0.947 180 Q CB 0.337 29.156 28.738 0.135 0.000 1.081 180 Q HN 0.467 nan 8.270 nan 0.000 0.502 181 R N 0.920 121.530 120.500 0.183 0.000 2.641 181 R HA 0.217 4.554 4.340 -0.006 0.000 0.269 181 R C -0.471 176.012 176.300 0.304 0.000 1.074 181 R CA 0.187 56.403 56.100 0.195 0.000 1.133 181 R CB 0.427 30.806 30.300 0.133 0.000 1.029 181 R HN -0.183 nan 8.270 nan 0.000 0.488 182 T N -0.279 114.435 114.554 0.266 0.000 2.892 182 T HA 0.220 4.566 4.350 -0.006 0.000 0.311 182 T C -1.088 173.796 174.700 0.308 0.000 1.033 182 T CA -1.093 61.202 62.100 0.325 0.000 0.991 182 T CB 1.198 70.211 68.868 0.241 0.000 0.981 182 T HN 0.522 nan 8.240 nan 0.000 0.457 183 D N 3.228 123.851 120.400 0.371 0.000 2.380 183 D HA 0.493 5.130 4.640 -0.006 0.000 0.230 183 D C 0.550 176.983 176.300 0.222 0.000 1.154 183 D CA -0.100 54.062 54.000 0.269 0.000 0.859 183 D CB 1.221 42.180 40.800 0.264 0.000 1.045 183 D HN 0.884 nan 8.370 nan 0.000 0.495 184 A N 4.555 127.466 122.820 0.151 0.000 2.445 184 A HA 0.353 4.669 4.320 -0.006 0.000 0.242 184 A C -2.003 175.585 177.584 0.007 0.000 1.075 184 A CA -0.956 51.109 52.037 0.047 0.000 0.777 184 A CB -0.123 18.928 19.000 0.085 0.000 1.013 184 A HN 0.340 nan 8.150 nan 0.000 0.493 185 P HA 0.106 nan 4.420 nan 0.000 0.268 185 P C -0.875 176.481 177.300 0.094 0.000 1.204 185 P CA 0.131 63.257 63.100 0.043 0.000 0.768 185 P CB 0.409 32.016 31.700 -0.154 0.000 0.842 186 K N 1.958 122.454 120.400 0.161 0.000 2.312 186 K HA 0.313 4.630 4.320 -0.006 0.000 0.287 186 K C 0.643 177.370 176.600 0.212 0.000 1.062 186 K CA -0.159 56.220 56.287 0.153 0.000 0.934 186 K CB 0.313 32.897 32.500 0.140 0.000 1.027 186 K HN 0.504 nan 8.250 nan 0.000 0.478 187 T N 0.578 115.244 114.554 0.187 0.000 2.885 187 T HA 0.483 4.829 4.350 -0.006 0.000 0.285 187 T C -0.548 174.329 174.700 0.294 0.000 1.019 187 T CA -0.937 61.291 62.100 0.214 0.000 1.010 187 T CB 1.424 70.353 68.868 0.102 0.000 1.022 187 T HN 0.791 nan 8.240 nan 0.000 0.466 188 H N 1.274 120.459 119.070 0.191 0.000 2.981 188 H HA 0.574 5.126 4.556 -0.006 0.000 0.327 188 H C -1.954 173.549 175.328 0.291 0.000 1.342 188 H CA -1.295 54.866 56.048 0.187 0.000 1.123 188 H CB 1.718 31.557 29.762 0.129 0.000 1.851 188 H HN 0.777 nan 8.280 nan 0.000 0.531 189 M N 2.300 122.089 119.600 0.315 0.000 2.393 189 M HA 0.368 4.844 4.480 -0.006 0.000 0.316 189 M C -0.848 175.724 176.300 0.453 0.000 1.087 189 M CA -0.481 55.022 55.300 0.338 0.000 0.937 189 M CB 2.081 34.923 32.600 0.405 0.000 1.668 189 M HN 0.921 nan 8.290 nan 0.000 0.438 190 T N -0.294 114.448 114.554 0.314 0.000 2.950 190 T HA 0.532 4.878 4.350 -0.006 0.000 0.288 190 T C -0.924 173.631 174.700 -0.242 0.000 1.035 190 T CA -0.638 61.546 62.100 0.139 0.000 1.028 190 T CB 1.614 70.575 68.868 0.155 0.000 1.109 190 T HN 0.763 nan 8.240 nan 0.000 0.514 191 H N 0.483 119.114 119.070 -0.732 0.000 2.759 191 H HA 0.413 4.965 4.556 -0.006 0.000 0.354 191 H C -1.636 173.212 175.328 -0.800 0.000 1.074 191 H CA -0.451 55.039 56.048 -0.930 0.000 1.226 191 H CB 1.411 30.162 29.762 -1.684 0.000 1.648 191 H HN 0.906 nan 8.280 nan 0.000 0.529 192 H N 2.121 120.858 119.070 -0.555 0.000 2.759 192 H HA 0.484 5.036 4.556 -0.006 0.000 0.354 192 H C -0.591 174.498 175.328 -0.399 0.000 1.074 192 H CA -0.466 55.399 56.048 -0.306 0.000 1.226 192 H CB 1.866 31.501 29.762 -0.212 0.000 1.648 192 H HN 0.731 nan 8.280 nan 0.000 0.529 193 A N 3.038 125.804 122.820 -0.091 0.000 2.350 193 A HA 0.252 4.568 4.320 -0.006 0.000 0.293 193 A C 1.058 178.598 177.584 -0.074 0.000 1.231 193 A CA -0.422 51.558 52.037 -0.095 0.000 0.883 193 A CB -0.073 18.927 19.000 0.001 0.000 1.133 193 A HN 0.688 nan 8.150 nan 0.000 0.533 194 V N 2.644 122.496 119.914 -0.105 0.000 2.343 194 V HA -0.110 4.007 4.120 -0.006 0.000 0.247 194 V C 1.489 177.557 176.094 -0.042 0.000 1.051 194 V CA 2.285 64.541 62.300 -0.075 0.000 1.036 194 V CB -1.084 30.689 31.823 -0.083 0.000 0.654 194 V HN 1.116 nan 8.190 nan 0.000 0.451 195 S N -2.471 113.203 115.700 -0.045 0.000 2.930 195 S HA 0.247 4.713 4.470 -0.006 0.000 0.306 195 S C 0.120 174.645 174.600 -0.125 0.000 1.238 195 S CA -0.197 57.970 58.200 -0.054 0.000 1.000 195 S CB 0.899 64.110 63.200 0.018 0.000 1.342 195 S HN 0.063 nan 8.310 nan 0.000 0.575 196 D N 0.398 120.628 120.400 -0.283 0.000 2.312 196 D HA 0.065 4.702 4.640 -0.006 0.000 0.211 196 D C 1.181 177.277 176.300 -0.340 0.000 0.964 196 D CA 1.085 54.871 54.000 -0.356 0.000 0.877 196 D CB -0.234 40.280 40.800 -0.477 0.000 0.924 196 D HN 0.544 nan 8.370 nan 0.000 0.515 197 H N 0.017 119.077 119.070 -0.015 0.000 2.582 197 H HA 0.197 4.749 4.556 -0.006 0.000 0.269 197 H C 0.522 175.830 175.328 -0.033 0.000 0.962 197 H CA 0.441 56.478 56.048 -0.018 0.000 1.230 197 H CB 1.084 30.835 29.762 -0.019 0.000 1.445 197 H HN 0.350 nan 8.280 nan 0.000 0.528 198 E N 0.118 120.339 120.200 0.034 0.000 2.412 198 E HA 0.718 5.064 4.350 -0.006 0.000 0.279 198 E C -1.547 174.984 176.600 -0.115 0.000 0.984 198 E CA -1.240 55.136 56.400 -0.039 0.000 0.788 198 E CB 2.404 32.079 29.700 -0.041 0.000 1.277 198 E HN 0.047 nan 8.360 nan 0.000 0.455 199 A N 1.021 123.716 122.820 -0.207 0.000 2.515 199 A HA 0.718 5.034 4.320 -0.006 0.000 0.296 199 A C -0.895 176.427 177.584 -0.436 0.000 1.094 199 A CA -0.758 51.059 52.037 -0.367 0.000 0.718 199 A CB 2.170 20.846 19.000 -0.540 0.000 1.307 199 A HN 0.474 nan 8.150 nan 0.000 0.408 200 T N 2.039 116.312 114.554 -0.469 0.000 2.758 200 T HA 0.496 4.842 4.350 -0.006 0.000 0.285 200 T C -0.730 173.688 174.700 -0.470 0.000 0.981 200 T CA -0.198 61.661 62.100 -0.402 0.000 0.965 200 T CB 0.426 69.138 68.868 -0.260 0.000 0.927 200 T HN 0.329 nan 8.240 nan 0.000 0.448 201 L N 3.799 124.741 121.223 -0.468 0.000 2.275 201 L HA 0.534 4.871 4.340 -0.006 0.000 0.288 201 L C 0.367 177.182 176.870 -0.092 0.000 1.046 201 L CA -0.235 54.413 54.840 -0.321 0.000 0.805 201 L CB 0.964 42.802 42.059 -0.369 0.000 1.193 201 L HN 0.529 nan 8.230 nan 0.000 0.426 202 R N 2.895 123.423 120.500 0.047 0.000 2.476 202 R HA 0.446 4.782 4.340 -0.006 0.000 0.305 202 R C -1.333 175.052 176.300 0.141 0.000 0.965 202 R CA -0.418 55.715 56.100 0.055 0.000 0.867 202 R CB 1.349 31.505 30.300 -0.239 0.000 1.176 202 R HN 0.698 nan 8.270 nan 0.000 0.447 203 c N 6.549 125.248 118.600 0.164 0.000 2.255 203 c HA 0.535 5.102 4.570 -0.006 0.000 0.326 203 c C -0.894 173.156 174.090 -0.067 0.000 1.258 203 c CA -0.617 55.728 56.329 0.025 0.000 1.676 203 c CB -0.619 41.767 42.510 -0.207 0.000 2.314 203 c HN 0.876 nan 8.230 nan 0.000 0.509 204 W N 4.326 125.560 121.300 -0.109 0.000 2.496 204 W HA 0.613 5.270 4.660 -0.006 0.000 0.327 204 W C 0.012 176.551 176.519 0.034 0.000 1.086 204 W CA -0.353 56.964 57.345 -0.046 0.000 1.222 204 W CB 1.439 30.713 29.460 -0.311 0.000 1.304 204 W HN 0.897 nan 8.180 nan 0.000 0.547 205 A N 4.559 127.623 122.820 0.408 0.000 2.335 205 A HA 0.867 5.184 4.320 -0.006 0.000 0.304 205 A C -1.428 176.528 177.584 0.621 0.000 1.118 205 A CA -0.574 51.678 52.037 0.358 0.000 0.757 205 A CB 0.598 19.640 19.000 0.069 0.000 1.188 205 A HN 0.680 nan 8.150 nan 0.000 0.460 206 L N 1.081 122.620 121.223 0.526 0.000 2.371 206 L HA 0.579 4.915 4.340 -0.006 0.000 0.262 206 L C 0.612 177.676 176.870 0.323 0.000 1.006 206 L CA -0.840 54.249 54.840 0.415 0.000 0.818 206 L CB 2.132 44.371 42.059 0.301 0.000 1.354 206 L HN 0.852 nan 8.230 nan 0.000 0.415 207 S N 0.808 116.591 115.700 0.139 0.000 3.698 207 S HA -0.200 4.266 4.470 -0.006 0.000 0.338 207 S C -0.354 174.336 174.600 0.149 0.000 1.089 207 S CA 0.936 59.187 58.200 0.084 0.000 0.991 207 S CB -1.760 61.498 63.200 0.096 0.000 0.909 207 S HN 0.558 nan 8.310 nan 0.000 0.485 208 F N -0.912 119.119 119.950 0.133 0.000 2.483 208 F HA 0.881 5.405 4.527 -0.005 0.000 0.329 208 F C -0.469 175.547 175.800 0.360 0.000 1.064 208 F CA -1.501 56.552 58.000 0.089 0.000 0.986 208 F CB 0.814 39.675 39.000 -0.232 0.000 1.218 208 F HN 0.070 nan 8.300 nan 0.000 0.484 209 Y N 2.505 123.086 120.300 0.467 0.000 2.436 209 Y HA 0.456 5.002 4.550 -0.006 0.000 0.327 209 Y C -2.921 173.290 175.900 0.519 0.000 1.138 209 Y CA -2.250 56.141 58.100 0.484 0.000 1.042 209 Y CB 2.288 40.945 38.460 0.330 0.000 1.302 209 Y HN 0.528 nan 8.280 nan 0.000 0.439 210 P HA 0.208 nan 4.420 nan 0.000 0.277 210 P C -0.081 177.128 177.300 -0.152 0.000 1.276 210 P CA 0.401 63.028 63.100 -0.788 0.000 0.788 210 P CB 0.947 32.273 31.700 -0.622 0.000 1.114 211 A N -0.852 121.674 122.820 -0.490 0.000 2.015 211 A HA -0.129 4.188 4.320 -0.006 0.000 0.219 211 A C 1.179 178.732 177.584 -0.051 0.000 1.163 211 A CA 0.815 52.540 52.037 -0.520 0.000 0.646 211 A CB -1.106 17.164 19.000 -1.216 0.000 0.806 211 A HN 0.666 nan 8.150 nan 0.000 0.448 212 E N -0.139 119.979 120.200 -0.136 0.000 2.417 212 E HA 0.356 4.703 4.350 -0.006 0.000 0.261 212 E C -0.839 175.725 176.600 -0.061 0.000 1.000 212 E CA 0.134 56.464 56.400 -0.118 0.000 0.919 212 E CB 0.133 29.725 29.700 -0.179 0.000 0.955 212 E HN 0.462 nan 8.360 nan 0.000 0.455 213 I N 2.772 123.304 120.570 -0.062 0.000 2.908 213 I HA 0.242 4.409 4.170 -0.006 0.000 0.300 213 I C -1.456 174.597 176.117 -0.105 0.000 1.385 213 I CA -0.383 60.854 61.300 -0.106 0.000 1.004 213 I CB 2.555 40.367 38.000 -0.314 0.000 1.309 213 I HN 0.406 nan 8.210 nan 0.000 0.449 214 T N 6.629 121.119 114.554 -0.106 0.000 2.841 214 T HA 0.582 4.929 4.350 -0.006 0.000 0.285 214 T C -0.884 173.760 174.700 -0.094 0.000 0.991 214 T CA -0.411 61.639 62.100 -0.085 0.000 0.966 214 T CB 1.202 70.031 68.868 -0.064 0.000 0.962 214 T HN 0.276 nan 8.240 nan 0.000 0.438 215 L N 3.899 125.066 121.223 -0.093 0.000 2.333 215 L HA 0.737 5.073 4.340 -0.006 0.000 0.280 215 L C 0.212 177.023 176.870 -0.099 0.000 1.004 215 L CA -0.817 53.949 54.840 -0.122 0.000 0.820 215 L CB 1.826 43.806 42.059 -0.132 0.000 1.247 215 L HN 0.757 nan 8.230 nan 0.000 0.416 216 T N -2.249 112.234 114.554 -0.119 0.000 2.912 216 T HA 0.525 4.871 4.350 -0.006 0.000 0.299 216 T C -1.168 173.500 174.700 -0.053 0.000 1.052 216 T CA -0.730 61.353 62.100 -0.027 0.000 0.996 216 T CB 1.256 70.135 68.868 0.019 0.000 1.070 216 T HN 0.353 nan 8.240 nan 0.000 0.465 217 W N 1.173 122.560 121.300 0.145 0.000 2.449 217 W HA 0.601 5.257 4.660 -0.007 0.000 0.331 217 W C 0.418 177.055 176.519 0.197 0.000 1.119 217 W CA -0.525 56.936 57.345 0.194 0.000 1.240 217 W CB 1.465 31.024 29.460 0.166 0.000 1.251 217 W HN 0.615 nan 8.180 nan 0.000 0.576 218 Q N 2.135 122.264 119.800 0.549 0.000 2.394 218 Q HA 0.499 4.835 4.340 -0.006 0.000 0.273 218 Q C -0.942 175.213 176.000 0.259 0.000 1.089 218 Q CA -1.335 54.666 55.803 0.330 0.000 0.812 218 Q CB 3.131 32.029 28.738 0.267 0.000 1.353 218 Q HN 0.395 nan 8.270 nan 0.000 0.438 219 R N 1.610 122.143 120.500 0.055 0.000 2.439 219 R HA 0.175 4.512 4.340 -0.006 0.000 0.310 219 R C -1.096 175.137 176.300 -0.111 0.000 0.955 219 R CA -0.183 55.793 56.100 -0.205 0.000 0.853 219 R CB 0.690 30.753 30.300 -0.396 0.000 1.171 219 R HN 0.640 nan 8.270 nan 0.000 0.449 220 D N 3.462 123.801 120.400 -0.101 0.000 2.751 220 D HA -0.178 4.458 4.640 -0.006 0.000 0.233 220 D C 0.643 176.944 176.300 0.002 0.000 1.149 220 D CA 1.871 55.848 54.000 -0.039 0.000 0.682 220 D CB -1.153 39.616 40.800 -0.051 0.000 1.068 220 D HN 1.073 nan 8.370 nan 0.000 0.429 221 G N -0.327 108.497 108.800 0.040 0.000 2.179 221 G HA2 -0.344 3.613 3.960 -0.006 0.000 0.257 221 G HA3 -0.344 3.613 3.960 -0.006 0.000 0.257 221 G C -0.037 174.867 174.900 0.006 0.000 1.010 221 G CA 0.702 45.828 45.100 0.043 0.000 0.736 221 G HN 0.527 nan 8.290 nan 0.000 0.513 222 E N 0.345 120.552 120.200 0.011 0.000 2.199 222 E HA 0.366 4.713 4.350 -0.006 0.000 0.269 222 E C -0.859 175.757 176.600 0.027 0.000 0.899 222 E CA -1.102 55.300 56.400 0.003 0.000 0.772 222 E CB 1.115 30.814 29.700 -0.001 0.000 1.155 222 E HN 0.135 nan 8.360 nan 0.000 0.408 223 D N 2.515 122.924 120.400 0.016 0.000 2.533 223 D HA -0.055 4.581 4.640 -0.006 0.000 0.236 223 D C -0.460 175.887 176.300 0.079 0.000 1.137 223 D CA 0.969 54.995 54.000 0.044 0.000 0.867 223 D CB 0.514 41.325 40.800 0.018 0.000 1.170 223 D HN 0.266 nan 8.370 nan 0.000 0.474 224 Q N 0.939 120.823 119.800 0.140 0.000 2.304 224 Q HA 0.354 4.690 4.340 -0.006 0.000 0.270 224 Q C 0.108 176.204 176.000 0.161 0.000 1.035 224 Q CA -0.532 55.358 55.803 0.145 0.000 0.781 224 Q CB 1.235 30.080 28.738 0.178 0.000 1.261 224 Q HN 0.514 nan 8.270 nan 0.000 0.444 225 T N -0.352 114.265 114.554 0.105 0.000 2.978 225 T HA 0.090 4.436 4.350 -0.006 0.000 0.248 225 T C 0.624 175.360 174.700 0.060 0.000 1.018 225 T CA -0.080 62.074 62.100 0.091 0.000 1.026 225 T CB 0.122 69.028 68.868 0.064 0.000 1.032 225 T HN 0.581 nan 8.240 nan 0.000 0.485 226 Q N 1.592 121.420 119.800 0.048 0.000 2.330 226 Q HA 0.037 4.373 4.340 -0.006 0.000 0.279 226 Q C -0.458 175.546 176.000 0.007 0.000 1.024 226 Q CA 0.610 56.429 55.803 0.026 0.000 0.900 226 Q CB 0.002 28.755 28.738 0.025 0.000 1.221 226 Q HN 0.328 nan 8.270 nan 0.000 0.396 227 D N 1.611 122.003 120.400 -0.014 0.000 2.981 227 D HA -0.146 4.490 4.640 -0.006 0.000 0.223 227 D C -0.562 175.689 176.300 -0.083 0.000 1.151 227 D CA 1.515 55.484 54.000 -0.051 0.000 0.827 227 D CB -1.566 39.192 40.800 -0.070 0.000 1.101 227 D HN 0.722 nan 8.370 nan 0.000 0.426 228 T N -2.471 112.063 114.554 -0.033 0.000 2.940 228 T HA 0.650 4.997 4.350 -0.006 0.000 0.288 228 T C -0.277 174.448 174.700 0.041 0.000 1.033 228 T CA -0.777 61.317 62.100 -0.009 0.000 1.033 228 T CB 3.357 72.273 68.868 0.079 0.000 1.079 228 T HN 0.135 nan 8.240 nan 0.000 0.496 229 E N 0.907 121.167 120.200 0.100 0.000 2.256 229 E HA 0.554 4.900 4.350 -0.006 0.000 0.268 229 E C -2.031 174.642 176.600 0.121 0.000 0.877 229 E CA -0.990 55.478 56.400 0.113 0.000 0.757 229 E CB 1.856 31.661 29.700 0.176 0.000 1.183 229 E HN 0.587 nan 8.360 nan 0.000 0.418 230 L N 5.938 127.142 121.223 -0.030 0.000 2.349 230 L HA 0.413 4.749 4.340 -0.006 0.000 0.278 230 L C -0.961 175.702 176.870 -0.344 0.000 0.996 230 L CA -0.780 53.977 54.840 -0.137 0.000 0.825 230 L CB 1.587 43.613 42.059 -0.054 0.000 1.243 230 L HN 0.435 nan 8.230 nan 0.000 0.412 231 V N 1.625 121.125 119.914 -0.691 0.000 2.834 231 V HA 0.466 4.582 4.120 -0.006 0.000 0.301 231 V C 0.350 176.221 176.094 -0.373 0.000 1.066 231 V CA -0.753 61.150 62.300 -0.661 0.000 1.052 231 V CB 1.216 32.404 31.823 -1.059 0.000 1.021 231 V HN 0.934 nan 8.190 nan 0.000 0.480 232 E N 1.931 121.980 120.200 -0.251 0.000 2.414 232 E HA 0.078 4.424 4.350 -0.006 0.000 0.263 232 E C -0.060 176.475 176.600 -0.109 0.000 1.000 232 E CA -0.289 56.024 56.400 -0.145 0.000 0.914 232 E CB 0.532 30.170 29.700 -0.103 0.000 0.948 232 E HN 0.891 nan 8.360 nan 0.000 0.444 233 T N 5.237 119.766 114.554 -0.041 0.000 2.934 233 T HA 0.048 4.395 4.350 -0.006 0.000 0.306 233 T C 0.096 174.848 174.700 0.086 0.000 1.042 233 T CA 0.242 62.377 62.100 0.058 0.000 1.145 233 T CB 0.105 69.021 68.868 0.080 0.000 0.982 233 T HN 0.470 nan 8.240 nan 0.000 0.544 234 R N 3.155 123.746 120.500 0.152 0.000 2.750 234 R HA 0.595 4.931 4.340 -0.006 0.000 0.281 234 R C -3.260 173.153 176.300 0.188 0.000 0.972 234 R CA -2.480 53.706 56.100 0.144 0.000 0.912 234 R CB 1.517 31.858 30.300 0.067 0.000 1.187 234 R HN 0.273 nan 8.270 nan 0.000 0.464 235 P HA 0.113 nan 4.420 nan 0.000 0.280 235 P C -0.062 177.127 177.300 -0.185 0.000 1.244 235 P CA -0.235 62.739 63.100 -0.211 0.000 0.784 235 P CB 1.760 33.369 31.700 -0.152 0.000 0.913 236 A N 3.201 125.854 122.820 -0.278 0.000 2.016 236 A HA 0.266 4.582 4.320 -0.006 0.000 0.217 236 A C 1.680 179.186 177.584 -0.130 0.000 1.162 236 A CA 1.517 53.463 52.037 -0.151 0.000 0.662 236 A CB -1.260 17.654 19.000 -0.144 0.000 0.812 236 A HN 0.697 nan 8.150 nan 0.000 0.450 237 G N -0.209 108.484 108.800 -0.178 0.000 2.195 237 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.224 237 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.224 237 G C 0.292 175.121 174.900 -0.119 0.000 0.990 237 G CA 0.773 45.798 45.100 -0.125 0.000 0.639 237 G HN 0.847 nan 8.290 nan 0.000 0.514 238 D N -0.217 120.099 120.400 -0.139 0.000 2.462 238 D HA 0.450 5.086 4.640 -0.006 0.000 0.221 238 D C 1.629 177.855 176.300 -0.124 0.000 1.173 238 D CA 0.449 54.384 54.000 -0.108 0.000 0.831 238 D CB -0.257 40.495 40.800 -0.080 0.000 1.001 238 D HN 1.546 nan 8.370 nan 0.000 0.499 239 G N 0.081 108.775 108.800 -0.177 0.000 2.195 239 G HA2 -0.255 3.701 3.960 -0.006 0.000 0.246 239 G HA3 -0.255 3.701 3.960 -0.006 0.000 0.246 239 G C 0.493 175.286 174.900 -0.178 0.000 0.984 239 G CA 0.476 45.480 45.100 -0.160 0.000 0.633 239 G HN 0.849 nan 8.290 nan 0.000 0.525 240 T N -1.638 112.750 114.554 -0.276 0.000 2.938 240 T HA 0.828 5.174 4.350 -0.006 0.000 0.285 240 T C -0.257 174.041 174.700 -0.671 0.000 1.028 240 T CA -0.842 61.123 62.100 -0.225 0.000 1.005 240 T CB 2.332 71.147 68.868 -0.088 0.000 1.157 240 T HN 0.424 nan 8.240 nan 0.000 0.550 241 F N -0.322 119.370 119.950 -0.431 0.000 2.631 241 F HA 0.650 5.174 4.527 -0.004 0.000 0.328 241 F C 0.342 175.613 175.800 -0.881 0.000 1.067 241 F CA -0.969 56.648 58.000 -0.638 0.000 0.969 241 F CB 2.340 40.932 39.000 -0.680 0.000 1.332 241 F HN 0.572 nan 8.300 nan 0.000 0.490 242 Q N 0.966 120.657 119.800 -0.182 0.000 2.421 242 Q HA 0.623 4.959 4.340 -0.006 0.000 0.280 242 Q C -1.438 174.782 176.000 0.366 0.000 1.085 242 Q CA -1.271 54.640 55.803 0.180 0.000 0.807 242 Q CB 3.802 32.687 28.738 0.246 0.000 1.405 242 Q HN 0.524 nan 8.270 nan 0.000 0.419 243 K N 1.455 122.140 120.400 0.474 0.000 2.568 243 K HA 0.492 4.808 4.320 -0.006 0.000 0.273 243 K C -1.961 174.698 176.600 0.098 0.000 0.951 243 K CA -0.605 55.793 56.287 0.185 0.000 0.854 243 K CB 1.932 34.553 32.500 0.202 0.000 1.424 243 K HN 0.748 nan 8.250 nan 0.000 0.427 244 W N 0.873 122.044 121.300 -0.215 0.000 3.031 244 W HA 0.824 5.479 4.660 -0.007 0.000 0.337 244 W C -1.834 174.545 176.519 -0.233 0.000 1.187 244 W CA -1.114 55.978 57.345 -0.421 0.000 1.166 244 W CB 1.354 30.169 29.460 -1.075 0.000 1.437 244 W HN 0.674 nan 8.180 nan 0.000 0.551 245 A N 1.292 124.300 122.820 0.313 0.000 2.393 245 A HA 0.889 5.205 4.320 -0.006 0.000 0.306 245 A C -1.346 176.632 177.584 0.656 0.000 1.050 245 A CA -0.557 51.733 52.037 0.421 0.000 0.724 245 A CB 1.405 20.542 19.000 0.229 0.000 1.248 245 A HN 1.254 nan 8.150 nan 0.000 0.424 246 A N 0.775 123.947 122.820 0.587 0.000 2.413 246 A HA 0.854 5.170 4.320 -0.006 0.000 0.307 246 A C -1.129 176.380 177.584 -0.125 0.000 1.087 246 A CA -0.655 51.528 52.037 0.244 0.000 0.750 246 A CB 1.702 20.724 19.000 0.035 0.000 1.296 246 A HN 2.022 nan 8.150 nan 0.000 0.423 247 V N 1.846 121.401 119.914 -0.597 0.000 2.709 247 V HA 0.595 4.712 4.120 -0.006 0.000 0.308 247 V C -1.059 174.678 176.094 -0.595 0.000 1.062 247 V CA -0.484 61.367 62.300 -0.748 0.000 0.901 247 V CB 2.109 33.120 31.823 -1.352 0.000 1.003 247 V HN 0.803 nan 8.190 nan 0.000 0.425 248 V N 7.094 126.758 119.914 -0.418 0.000 2.383 248 V HA 0.552 4.668 4.120 -0.006 0.000 0.275 248 V C 0.066 175.925 176.094 -0.391 0.000 1.036 248 V CA -0.109 61.978 62.300 -0.355 0.000 0.889 248 V CB 1.344 33.038 31.823 -0.215 0.000 0.985 248 V HN 0.872 nan 8.190 nan 0.000 0.459 249 V N 3.978 123.630 119.914 -0.437 0.000 2.864 249 V HA 0.786 4.902 4.120 -0.006 0.000 0.314 249 V C -2.793 173.199 176.094 -0.169 0.000 1.073 249 V CA -2.882 59.175 62.300 -0.405 0.000 0.956 249 V CB 2.111 33.472 31.823 -0.769 0.000 1.023 249 V HN 0.652 nan 8.190 nan 0.000 0.435 250 P HA 0.267 nan 4.420 nan 0.000 0.271 250 P C -0.132 177.182 177.300 0.023 0.000 1.216 250 P CA 0.184 63.291 63.100 0.011 0.000 0.776 250 P CB 0.494 32.226 31.700 0.054 0.000 0.881 251 S N 1.924 117.640 115.700 0.027 0.000 2.558 251 S HA 0.280 4.746 4.470 -0.006 0.000 0.293 251 S C 1.617 176.257 174.600 0.067 0.000 1.292 251 S CA 1.063 59.290 58.200 0.044 0.000 1.063 251 S CB -0.647 62.572 63.200 0.032 0.000 0.831 251 S HN 0.940 nan 8.310 nan 0.000 0.499 252 G N 2.446 111.297 108.800 0.085 0.000 2.176 252 G HA2 -0.252 3.705 3.960 -0.006 0.000 0.253 252 G HA3 -0.252 3.705 3.960 -0.006 0.000 0.253 252 G C 0.320 175.288 174.900 0.113 0.000 0.979 252 G CA 0.335 45.489 45.100 0.090 0.000 0.641 252 G HN 0.676 nan 8.290 nan 0.000 0.530 253 Q N -0.631 119.253 119.800 0.141 0.000 2.171 253 Q HA 0.284 4.620 4.340 -0.006 0.000 0.218 253 Q C 1.609 177.797 176.000 0.313 0.000 0.822 253 Q CA 0.179 56.101 55.803 0.199 0.000 0.987 253 Q CB 0.449 29.316 28.738 0.215 0.000 1.144 253 Q HN 0.500 nan 8.270 nan 0.000 0.494 254 E N 1.116 121.468 120.200 0.254 0.000 2.130 254 E HA -0.217 4.130 4.350 -0.006 0.000 0.196 254 E C 1.658 178.497 176.600 0.397 0.000 0.998 254 E CA 1.168 57.745 56.400 0.295 0.000 0.806 254 E CB 0.108 29.983 29.700 0.292 0.000 0.738 254 E HN 0.207 nan 8.360 nan 0.000 0.459 255 Q N -0.036 119.944 119.800 0.301 0.000 2.436 255 Q HA -0.018 4.319 4.340 -0.006 0.000 0.209 255 Q C 1.644 177.757 176.000 0.188 0.000 0.965 255 Q CA 0.691 56.637 55.803 0.238 0.000 0.910 255 Q CB 0.018 28.849 28.738 0.156 0.000 0.980 255 Q HN 0.346 nan 8.270 nan 0.000 0.491 256 R N -0.696 119.901 120.500 0.161 0.000 2.235 256 R HA -0.012 4.325 4.340 -0.006 0.000 0.213 256 R C 0.007 176.249 176.300 -0.097 0.000 1.059 256 R CA 0.374 56.450 56.100 -0.039 0.000 0.997 256 R CB 0.161 30.328 30.300 -0.222 0.000 0.884 256 R HN 0.161 nan 8.270 nan 0.000 0.462 257 Y N 0.629 121.031 120.300 0.170 0.000 2.330 257 Y HA 0.203 4.750 4.550 -0.005 0.000 0.336 257 Y C 0.543 176.662 175.900 0.364 0.000 1.036 257 Y CA -0.652 57.603 58.100 0.258 0.000 1.125 257 Y CB 1.717 40.273 38.460 0.160 0.000 1.194 257 Y HN -0.113 nan 8.280 nan 0.000 0.469 258 T N -0.575 114.287 114.554 0.514 0.000 2.876 258 T HA 0.478 4.824 4.350 -0.006 0.000 0.289 258 T C -0.924 173.779 174.700 0.005 0.000 1.014 258 T CA -0.894 61.343 62.100 0.228 0.000 0.986 258 T CB 1.196 70.072 68.868 0.012 0.000 1.021 258 T HN 0.779 nan 8.240 nan 0.000 0.458 259 c N 4.251 122.560 118.600 -0.484 0.000 2.319 259 c HA 0.611 5.177 4.570 -0.006 0.000 0.335 259 c C -0.399 173.294 174.090 -0.662 0.000 1.274 259 c CA -0.397 55.412 56.329 -0.868 0.000 1.806 259 c CB -0.714 41.066 42.510 -1.217 0.000 2.329 259 c HN 1.000 nan 8.230 nan 0.000 0.524 260 H N 4.406 123.303 119.070 -0.288 0.000 2.505 260 H HA 0.504 5.057 4.556 -0.006 0.000 0.338 260 H C -0.820 174.413 175.328 -0.159 0.000 1.057 260 H CA -0.340 55.614 56.048 -0.157 0.000 1.202 260 H CB 1.793 31.499 29.762 -0.094 0.000 1.466 260 H HN 0.529 nan 8.280 nan 0.000 0.499 261 V N 4.240 124.129 119.914 -0.041 0.000 2.409 261 V HA 0.207 4.323 4.120 -0.006 0.000 0.291 261 V C -0.188 175.886 176.094 -0.033 0.000 1.020 261 V CA -0.740 61.517 62.300 -0.070 0.000 0.848 261 V CB 1.734 33.501 31.823 -0.094 0.000 0.990 261 V HN 0.722 nan 8.190 nan 0.000 0.430 262 Q N 4.106 123.881 119.800 -0.042 0.000 2.331 262 Q HA 0.602 4.939 4.340 -0.006 0.000 0.267 262 Q C -0.983 175.013 176.000 -0.006 0.000 1.006 262 Q CA -0.509 55.281 55.803 -0.022 0.000 0.818 262 Q CB 2.386 31.103 28.738 -0.035 0.000 1.276 262 Q HN 0.807 nan 8.270 nan 0.000 0.450 263 H N 1.203 120.214 119.070 -0.097 0.000 3.079 263 H HA 0.072 4.625 4.556 -0.006 0.000 0.356 263 H C -0.342 174.960 175.328 -0.043 0.000 1.221 263 H CA -0.267 55.720 56.048 -0.101 0.000 1.185 263 H CB 2.083 31.761 29.762 -0.140 0.000 1.882 263 H HN 0.846 nan 8.280 nan 0.000 0.543 264 E N 2.087 122.029 120.200 -0.430 0.000 2.333 264 E HA -0.067 4.280 4.350 -0.006 0.000 0.198 264 E C 1.464 178.088 176.600 0.039 0.000 1.007 264 E CA 1.004 57.303 56.400 -0.168 0.000 0.845 264 E CB -0.077 29.503 29.700 -0.199 0.000 0.766 264 E HN 0.759 nan 8.360 nan 0.000 0.507 265 G N 0.228 109.198 108.800 0.283 0.000 2.848 265 G HA2 0.021 3.977 3.960 -0.006 0.000 0.208 265 G HA3 0.021 3.977 3.960 -0.006 0.000 0.208 265 G C 0.474 175.484 174.900 0.184 0.000 1.152 265 G CA -0.159 45.116 45.100 0.291 0.000 0.789 265 G HN 0.042 nan 8.290 nan 0.000 0.531 266 L N 1.260 122.576 121.223 0.155 0.000 2.282 266 L HA 0.286 4.623 4.340 -0.006 0.000 0.288 266 L C -0.867 176.038 176.870 0.058 0.000 1.033 266 L CA -1.873 53.021 54.840 0.090 0.000 0.807 266 L CB 2.106 44.210 42.059 0.076 0.000 1.209 266 L HN -0.062 nan 8.230 nan 0.000 0.423 267 P HA -0.071 nan 4.420 nan 0.000 0.217 267 P C -0.173 177.142 177.300 0.025 0.000 1.150 267 P CA 1.235 64.355 63.100 0.034 0.000 0.832 267 P CB 0.443 32.163 31.700 0.032 0.000 0.787 268 K N -0.828 119.587 120.400 0.026 0.000 2.502 268 K HA 0.461 4.777 4.320 -0.006 0.000 0.257 268 K C -2.845 173.770 176.600 0.024 0.000 0.938 268 K CA -2.277 54.023 56.287 0.022 0.000 0.819 268 K CB 1.875 34.388 32.500 0.021 0.000 1.333 268 K HN -0.220 nan 8.250 nan 0.000 0.434 269 P HA 0.067 nan 4.420 nan 0.000 0.267 269 P C -0.783 176.535 177.300 0.030 0.000 1.200 269 P CA -0.095 63.021 63.100 0.027 0.000 0.772 269 P CB 0.497 32.218 31.700 0.035 0.000 0.855 270 L N 1.974 123.205 121.223 0.014 0.000 2.343 270 L HA 0.394 4.731 4.340 -0.006 0.000 0.275 270 L C 0.432 177.276 176.870 -0.043 0.000 1.056 270 L CA -0.124 54.712 54.840 -0.007 0.000 0.804 270 L CB 1.225 43.273 42.059 -0.018 0.000 1.203 270 L HN 0.326 nan 8.230 nan 0.000 0.440 271 T N 3.729 118.239 114.554 -0.073 0.000 2.807 271 T HA 0.635 4.982 4.350 -0.006 0.000 0.279 271 T C -0.609 173.998 174.700 -0.156 0.000 0.993 271 T CA -0.454 61.520 62.100 -0.209 0.000 0.970 271 T CB 1.479 70.258 68.868 -0.148 0.000 0.950 271 T HN 0.122 nan 8.240 nan 0.000 0.441 272 L N 2.741 123.840 121.223 -0.206 0.000 2.346 272 L HA 0.711 5.048 4.340 -0.006 0.000 0.274 272 L C 0.132 176.994 176.870 -0.014 0.000 1.007 272 L CA -0.619 54.173 54.840 -0.080 0.000 0.818 272 L CB 1.865 43.890 42.059 -0.057 0.000 1.284 272 L HN 0.448 nan 8.230 nan 0.000 0.424 273 R N 1.366 121.916 120.500 0.083 0.000 2.837 273 R HA 0.330 4.666 4.340 -0.006 0.000 0.271 273 R C -1.007 175.449 176.300 0.260 0.000 0.993 273 R CA -0.684 55.527 56.100 0.186 0.000 0.931 273 R CB 1.725 32.101 30.300 0.127 0.000 1.206 273 R HN 0.756 nan 8.270 nan 0.000 0.474 274 W N 0.000 121.389 121.300 0.149 0.000 2.388 274 W HA 0.000 4.656 4.660 -0.007 0.000 0.303 274 W CA 0.000 57.421 57.345 0.126 0.000 1.226 274 W CB 0.000 29.551 29.460 0.151 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535