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 3h9h_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAP DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.835 174.900 -0.108 0.000 0.946 1 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 2 S N -0.255 115.345 115.700 -0.166 0.000 2.593 2 S HA 0.697 5.167 4.470 -0.000 0.000 0.269 2 S C -0.210 174.122 174.600 -0.448 0.000 1.334 2 S CA -0.312 57.795 58.200 -0.155 0.000 1.015 2 S CB 0.981 64.133 63.200 -0.080 0.000 0.912 2 S HN 0.717 nan 8.310 nan 0.000 0.541 3 H N -0.307 118.748 119.070 -0.025 0.000 2.946 3 H HA 0.691 5.246 4.556 -0.001 0.000 0.365 3 H C -0.718 174.591 175.328 -0.032 0.000 1.197 3 H CA -0.623 55.387 56.048 -0.063 0.000 1.131 3 H CB 2.028 31.671 29.762 -0.200 0.000 1.849 3 H HN 0.893 nan 8.280 nan 0.000 0.555 4 S N 0.752 116.531 115.700 0.131 0.000 2.546 4 S HA 0.586 5.056 4.470 -0.000 0.000 0.274 4 S C -0.691 173.997 174.600 0.146 0.000 1.121 4 S CA -0.957 57.314 58.200 0.118 0.000 0.887 4 S CB 2.671 65.921 63.200 0.083 0.000 1.094 4 S HN 0.586 nan 8.310 nan 0.000 0.474 5 M N 2.563 122.265 119.600 0.169 0.000 2.321 5 M HA 0.610 5.089 4.480 -0.000 0.000 0.315 5 M C -1.443 174.955 176.300 0.164 0.000 1.052 5 M CA -0.367 55.058 55.300 0.208 0.000 0.936 5 M CB 1.340 34.108 32.600 0.280 0.000 1.639 5 M HN 0.754 nan 8.290 nan 0.000 0.433 6 R N 3.734 124.274 120.500 0.068 0.000 2.621 6 R HA 0.435 4.775 4.340 -0.000 0.000 0.284 6 R C -2.057 174.001 176.300 -0.403 0.000 0.998 6 R CA -0.618 55.383 56.100 -0.165 0.000 0.895 6 R CB 1.926 32.025 30.300 -0.335 0.000 1.195 6 R HN 0.684 nan 8.270 nan 0.000 0.450 7 Y N 1.314 121.339 120.300 -0.459 0.000 2.409 7 Y HA 0.494 5.043 4.550 -0.001 0.000 0.339 7 Y C -0.259 174.980 175.900 -1.102 0.000 1.033 7 Y CA -0.534 57.153 58.100 -0.688 0.000 1.094 7 Y CB 1.528 39.563 38.460 -0.709 0.000 1.210 7 Y HN 0.375 nan 8.280 nan 0.000 0.456 8 F N 3.534 123.097 119.950 -0.645 0.000 2.477 8 F HA 0.548 5.075 4.527 0.000 0.000 0.335 8 F C -1.192 174.149 175.800 -0.765 0.000 1.130 8 F CA -0.985 56.720 58.000 -0.492 0.000 0.948 8 F CB 0.989 39.852 39.000 -0.229 0.000 1.154 8 F HN 0.206 nan 8.300 nan 0.000 0.439 9 F N 0.863 120.821 119.950 0.014 0.000 2.507 9 F HA 0.639 5.165 4.527 -0.001 0.000 0.325 9 F C -0.080 175.604 175.800 -0.194 0.000 1.116 9 F CA -0.896 56.983 58.000 -0.202 0.000 0.930 9 F CB 2.309 41.213 39.000 -0.160 0.000 1.146 9 F HN 0.209 nan 8.300 nan 0.000 0.447 10 T N 1.365 115.818 114.554 -0.168 0.000 2.840 10 T HA 0.443 4.793 4.350 -0.000 0.000 0.287 10 T C -0.798 173.888 174.700 -0.024 0.000 0.991 10 T CA -0.758 61.307 62.100 -0.058 0.000 0.964 10 T CB 1.606 70.442 68.868 -0.053 0.000 0.954 10 T HN 0.496 nan 8.240 nan 0.000 0.438 11 S N 2.281 118.063 115.700 0.138 0.000 2.473 11 S HA 0.728 5.198 4.470 -0.000 0.000 0.307 11 S C -0.796 173.922 174.600 0.196 0.000 1.094 11 S CA -0.538 57.819 58.200 0.260 0.000 1.070 11 S CB 0.661 64.111 63.200 0.415 0.000 1.019 11 S HN 0.506 nan 8.310 nan 0.000 0.480 12 V N 4.686 124.698 119.914 0.165 0.000 2.443 12 V HA 0.448 4.568 4.120 -0.000 0.000 0.293 12 V C 0.133 176.302 176.094 0.126 0.000 1.021 12 V CA -0.935 61.440 62.300 0.124 0.000 0.848 12 V CB 1.599 33.464 31.823 0.070 0.000 0.998 12 V HN 0.972 nan 8.190 nan 0.000 0.424 13 S N 5.013 120.797 115.700 0.141 0.000 2.576 13 S HA 0.529 4.999 4.470 -0.000 0.000 0.276 13 S C 0.093 174.743 174.600 0.083 0.000 1.339 13 S CA -0.686 57.589 58.200 0.125 0.000 1.039 13 S CB 0.537 63.834 63.200 0.161 0.000 0.902 13 S HN 0.852 nan 8.310 nan 0.000 0.516 14 R N 0.508 121.050 120.500 0.069 0.000 2.639 14 R HA 0.379 4.719 4.340 -0.000 0.000 0.273 14 R C -3.359 172.967 176.300 0.045 0.000 1.732 14 R CA -1.791 54.336 56.100 0.046 0.000 1.586 14 R CB 0.140 30.461 30.300 0.035 0.000 1.263 14 R HN 0.349 nan 8.270 nan 0.000 0.615 15 P HA 0.013 nan 4.420 nan 0.000 0.265 15 P C 0.953 178.273 177.300 0.033 0.000 1.193 15 P CA 1.279 64.408 63.100 0.047 0.000 0.765 15 P CB 0.937 32.671 31.700 0.057 0.000 0.823 16 G N 3.256 112.074 108.800 0.030 0.000 2.212 16 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.266 16 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.266 16 G C 0.875 175.786 174.900 0.020 0.000 0.978 16 G CA -0.014 45.099 45.100 0.022 0.000 0.632 16 G HN 0.572 nan 8.290 nan 0.000 0.537 17 R N 0.234 120.748 120.500 0.022 0.000 2.546 17 R HA 0.486 4.826 4.340 -0.000 0.000 0.320 17 R C 1.214 177.528 176.300 0.023 0.000 1.021 17 R CA 0.597 56.709 56.100 0.019 0.000 1.088 17 R CB 0.577 30.887 30.300 0.017 0.000 1.278 17 R HN 1.377 nan 8.270 nan 0.000 0.557 18 G N 1.122 109.938 108.800 0.027 0.000 2.447 18 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.220 18 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.220 18 G C -0.943 173.981 174.900 0.040 0.000 1.261 18 G CA -0.891 44.227 45.100 0.029 0.000 1.000 18 G HN 0.187 nan 8.290 nan 0.000 0.515 19 E N 1.142 121.369 120.200 0.044 0.000 2.373 19 E HA 0.390 4.739 4.350 -0.000 0.000 0.263 19 E C -2.055 174.590 176.600 0.074 0.000 1.073 19 E CA -1.280 55.154 56.400 0.056 0.000 0.894 19 E CB 0.691 30.423 29.700 0.054 0.000 1.008 19 E HN 0.222 nan 8.360 nan 0.000 0.420 20 P HA -0.031 nan 4.420 nan 0.000 0.266 20 P C -0.657 176.730 177.300 0.146 0.000 1.195 20 P CA 0.342 63.515 63.100 0.122 0.000 0.768 20 P CB 0.449 32.238 31.700 0.149 0.000 0.838 21 R N 2.646 123.227 120.500 0.134 0.000 2.438 21 R HA 0.350 4.690 4.340 -0.000 0.000 0.287 21 R C -1.037 175.403 176.300 0.233 0.000 1.077 21 R CA -0.223 55.961 56.100 0.139 0.000 1.034 21 R CB 0.031 30.374 30.300 0.071 0.000 0.993 21 R HN 0.389 nan 8.270 nan 0.000 0.459 22 F N 5.805 125.804 119.950 0.081 0.000 2.507 22 F HA 0.480 5.007 4.527 -0.001 0.000 0.328 22 F C -1.164 174.711 175.800 0.125 0.000 1.136 22 F CA -0.805 57.271 58.000 0.126 0.000 0.930 22 F CB 0.976 40.100 39.000 0.207 0.000 1.166 22 F HN 0.336 nan 8.300 nan 0.000 0.436 23 I N 5.640 125.947 120.570 -0.439 0.000 2.436 23 I HA 0.671 4.841 4.170 -0.000 0.000 0.289 23 I C -0.676 175.110 176.117 -0.552 0.000 1.010 23 I CA -0.751 60.333 61.300 -0.359 0.000 1.098 23 I CB 1.846 39.729 38.000 -0.195 0.000 1.266 23 I HN 0.740 nan 8.210 nan 0.000 0.434 24 A N 6.497 129.131 122.820 -0.310 0.000 2.342 24 A HA 0.895 5.215 4.320 -0.000 0.000 0.323 24 A C -0.741 176.751 177.584 -0.154 0.000 1.125 24 A CA -0.557 51.328 52.037 -0.252 0.000 0.785 24 A CB 1.518 20.561 19.000 0.070 0.000 1.221 24 A HN 0.589 nan 8.150 nan 0.000 0.463 25 V N -0.435 119.364 119.914 -0.193 0.000 2.876 25 V HA 0.996 5.116 4.120 -0.000 0.000 0.312 25 V C 0.043 176.077 176.094 -0.100 0.000 1.085 25 V CA -0.150 62.080 62.300 -0.116 0.000 0.945 25 V CB 1.522 33.320 31.823 -0.041 0.000 1.017 25 V HN 1.478 nan 8.190 nan 0.000 0.428 26 G N 1.510 110.100 108.800 -0.351 0.000 2.495 26 G HA2 0.717 4.677 3.960 -0.000 0.000 0.318 26 G HA3 0.717 4.677 3.960 -0.000 0.000 0.318 26 G C -2.074 172.552 174.900 -0.456 0.000 1.257 26 G CA -0.670 44.038 45.100 -0.654 0.000 0.962 26 G HN 0.676 nan 8.290 nan 0.000 0.483 27 Y N 0.166 120.490 120.300 0.040 0.000 2.499 27 Y HA 0.548 5.097 4.550 -0.001 0.000 0.347 27 Y C -0.096 176.063 175.900 0.432 0.000 0.987 27 Y CA -0.772 57.536 58.100 0.346 0.000 1.044 27 Y CB 2.909 41.545 38.460 0.294 0.000 1.245 27 Y HN 0.372 nan 8.280 nan 0.000 0.461 28 V N 4.220 124.453 119.914 0.532 0.000 2.384 28 V HA 0.288 4.408 4.120 -0.000 0.000 0.287 28 V C -0.241 176.063 176.094 0.350 0.000 1.020 28 V CA -0.760 61.720 62.300 0.299 0.000 0.850 28 V CB 1.010 32.875 31.823 0.071 0.000 0.987 28 V HN 0.978 nan 8.190 nan 0.000 0.436 29 D N 3.337 123.908 120.400 0.285 0.000 3.740 29 D HA -0.244 4.395 4.640 -0.000 0.000 0.147 29 D C 0.533 177.025 176.300 0.320 0.000 0.885 29 D CA 1.840 55.992 54.000 0.255 0.000 1.051 29 D CB -0.300 40.668 40.800 0.280 0.000 0.480 29 D HN 0.717 nan 8.370 nan 0.000 0.469 30 D N 0.693 121.314 120.400 0.368 0.000 2.395 30 D HA 0.143 4.783 4.640 -0.000 0.000 0.226 30 D C -0.256 176.488 176.300 0.741 0.000 1.146 30 D CA 0.425 54.693 54.000 0.447 0.000 0.830 30 D CB 0.171 41.096 40.800 0.208 0.000 0.958 30 D HN 0.056 nan 8.370 nan 0.000 0.501 31 T N 0.879 115.842 114.554 0.681 0.000 2.791 31 T HA 0.166 4.516 4.350 -0.000 0.000 0.288 31 T C 0.008 174.865 174.700 0.262 0.000 0.999 31 T CA -0.566 61.829 62.100 0.491 0.000 0.952 31 T CB 2.489 71.618 68.868 0.434 0.000 0.938 31 T HN -0.041 nan 8.240 nan 0.000 0.444 32 Q N 2.379 122.085 119.800 -0.156 0.000 2.352 32 Q HA 0.264 4.604 4.340 -0.000 0.000 0.260 32 Q C -0.126 175.773 176.000 -0.168 0.000 0.976 32 Q CA 0.003 55.412 55.803 -0.657 0.000 0.881 32 Q CB 0.333 28.654 28.738 -0.694 0.000 1.235 32 Q HN 0.827 nan 8.270 nan 0.000 0.419 33 F N 2.159 121.894 119.950 -0.359 0.000 2.819 33 F HA 0.302 4.829 4.527 -0.000 0.000 0.325 33 F C -0.503 175.142 175.800 -0.259 0.000 1.041 33 F CA -0.364 57.404 58.000 -0.387 0.000 1.184 33 F CB 0.283 38.959 39.000 -0.541 0.000 1.019 33 F HN 0.195 nan 8.300 nan 0.000 0.590 34 V N 0.543 120.006 119.914 -0.752 0.000 3.130 34 V HA 0.890 5.010 4.120 -0.000 0.000 0.310 34 V C -0.917 175.023 176.094 -0.257 0.000 1.158 34 V CA -1.198 60.880 62.300 -0.369 0.000 1.029 34 V CB 1.906 33.569 31.823 -0.266 0.000 1.057 34 V HN 0.572 nan 8.190 nan 0.000 0.436 35 R N 1.225 121.671 120.500 -0.089 0.000 2.739 35 R HA 0.859 5.198 4.340 -0.000 0.000 0.271 35 R C -2.014 174.345 176.300 0.098 0.000 1.010 35 R CA -0.620 55.452 56.100 -0.047 0.000 0.897 35 R CB 1.973 32.214 30.300 -0.098 0.000 1.236 35 R HN 0.966 nan 8.270 nan 0.000 0.466 36 F N 1.277 121.197 119.950 -0.050 0.000 2.581 36 F HA 0.516 5.043 4.527 -0.000 0.000 0.311 36 F C -1.824 173.970 175.800 -0.011 0.000 1.113 36 F CA -0.757 57.247 58.000 0.007 0.000 0.935 36 F CB 2.498 41.550 39.000 0.087 0.000 1.232 36 F HN 0.755 nan 8.300 nan 0.000 0.445 37 D N 2.571 122.477 120.400 -0.823 0.000 2.620 37 D HA 0.214 4.854 4.640 -0.000 0.000 0.252 37 D C 0.481 176.285 176.300 -0.826 0.000 1.207 37 D CA 0.019 53.669 54.000 -0.583 0.000 0.884 37 D CB 2.061 42.675 40.800 -0.310 0.000 1.262 37 D HN 0.511 nan 8.370 nan 0.000 0.552 38 S N 2.597 118.015 115.700 -0.470 0.000 2.419 38 S HA -0.181 4.288 4.470 -0.000 0.000 0.235 38 S C 1.057 175.582 174.600 -0.125 0.000 1.019 38 S CA 0.958 59.050 58.200 -0.179 0.000 0.982 38 S CB -0.007 63.320 63.200 0.211 0.000 0.789 38 S HN 0.424 nan 8.310 nan 0.000 0.490 39 D N 2.187 122.513 120.400 -0.125 0.000 2.289 39 D HA 0.382 5.021 4.640 -0.000 0.000 0.207 39 D C 1.071 177.307 176.300 -0.106 0.000 0.966 39 D CA 0.786 54.737 54.000 -0.081 0.000 0.868 39 D CB -0.319 40.447 40.800 -0.057 0.000 0.943 39 D HN 0.623 nan 8.370 nan 0.000 0.514 40 A N 0.292 123.010 122.820 -0.171 0.000 2.366 40 A HA 0.494 4.813 4.320 -0.000 0.000 0.250 40 A C 1.526 179.045 177.584 -0.109 0.000 1.099 40 A CA 0.414 52.363 52.037 -0.147 0.000 0.794 40 A CB 0.378 19.267 19.000 -0.185 0.000 1.056 40 A HN 0.137 nan 8.150 nan 0.000 0.499 41 A N -0.045 122.727 122.820 -0.080 0.000 1.930 41 A HA 0.043 4.362 4.320 -0.000 0.000 0.215 41 A C 2.353 179.917 177.584 -0.034 0.000 1.176 41 A CA 1.916 53.923 52.037 -0.049 0.000 0.632 41 A CB -1.029 17.946 19.000 -0.042 0.000 0.819 41 A HN 1.564 nan 8.150 nan 0.000 0.445 42 S N -1.607 114.067 115.700 -0.043 0.000 2.402 42 S HA -0.149 4.320 4.470 -0.000 0.000 0.229 42 S C 0.876 175.500 174.600 0.039 0.000 1.021 42 S CA 1.097 59.290 58.200 -0.013 0.000 0.974 42 S CB -0.282 62.902 63.200 -0.027 0.000 0.800 42 S HN 0.510 nan 8.310 nan 0.000 0.484 43 Q N 0.472 120.303 119.800 0.051 0.000 2.481 43 Q HA -0.136 4.203 4.340 -0.000 0.000 0.272 43 Q C -0.703 175.518 176.000 0.368 0.000 1.157 43 Q CA 0.987 56.924 55.803 0.223 0.000 0.935 43 Q CB -1.407 27.439 28.738 0.179 0.000 1.338 43 Q HN 0.688 nan 8.270 nan 0.000 0.494 44 R N -0.372 120.308 120.500 0.300 0.000 2.807 44 R HA 0.552 4.891 4.340 -0.000 0.000 0.276 44 R C 0.278 176.809 176.300 0.385 0.000 0.979 44 R CA -1.341 54.924 56.100 0.274 0.000 0.928 44 R CB 0.882 31.252 30.300 0.117 0.000 1.191 44 R HN 0.138 nan 8.270 nan 0.000 0.471 45 M N 1.636 121.436 119.600 0.333 0.000 2.239 45 M HA 0.060 4.540 4.480 -0.000 0.000 0.348 45 M C -0.494 175.935 176.300 0.215 0.000 1.239 45 M CA 1.216 56.721 55.300 0.340 0.000 1.114 45 M CB 0.318 33.114 32.600 0.326 0.000 1.641 45 M HN 0.389 nan 8.290 nan 0.000 0.453 46 E N 6.171 126.425 120.200 0.090 0.000 2.266 46 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 46 E C -2.540 173.944 176.600 -0.193 0.000 0.879 46 E CA -2.123 54.157 56.400 -0.200 0.000 0.762 46 E CB 1.542 31.152 29.700 -0.150 0.000 1.199 46 E HN 0.472 nan 8.360 nan 0.000 0.422 47 P HA 0.144 nan 4.420 nan 0.000 0.275 47 P C -0.294 176.909 177.300 -0.162 0.000 1.228 47 P CA -0.287 62.724 63.100 -0.149 0.000 0.786 47 P CB 0.973 32.536 31.700 -0.228 0.000 0.927 48 R N 0.539 120.941 120.500 -0.163 0.000 2.566 48 R HA 0.495 4.834 4.340 -0.000 0.000 0.388 48 R C 0.004 176.176 176.300 -0.212 0.000 0.989 48 R CA -0.268 55.722 56.100 -0.184 0.000 1.164 48 R CB 0.782 30.966 30.300 -0.193 0.000 1.459 48 R HN 0.553 nan 8.270 nan 0.000 0.553 49 A N 1.310 123.944 122.820 -0.311 0.000 2.475 49 A HA 0.632 4.952 4.320 -0.000 0.000 0.301 49 A C -2.131 175.197 177.584 -0.426 0.000 1.059 49 A CA -1.243 50.531 52.037 -0.439 0.000 0.710 49 A CB 1.924 20.396 19.000 -0.880 0.000 1.288 49 A HN -0.182 nan 8.150 nan 0.000 0.408 50 P HA -0.084 nan 4.420 nan 0.000 0.222 50 P C 1.221 178.498 177.300 -0.039 0.000 1.153 50 P CA 1.092 64.135 63.100 -0.095 0.000 0.798 50 P CB -0.096 31.612 31.700 0.013 0.000 0.796 51 W N -0.626 120.689 121.300 0.025 0.000 2.678 51 W HA 0.116 4.776 4.660 0.000 0.000 0.256 51 W C 1.230 177.773 176.519 0.039 0.000 1.280 51 W CA -0.161 57.196 57.345 0.020 0.000 1.345 51 W CB -1.250 28.204 29.460 -0.010 0.000 1.118 51 W HN -0.147 nan 8.180 nan 0.000 0.629 52 I N 1.759 122.160 120.570 -0.283 0.000 3.427 52 I HA -0.038 4.132 4.170 -0.000 0.000 0.288 52 I C 2.134 178.368 176.117 0.195 0.000 1.249 52 I CA 0.942 62.177 61.300 -0.109 0.000 1.421 52 I CB -0.267 37.538 38.000 -0.324 0.000 1.086 52 I HN -0.144 nan 8.210 nan 0.000 0.448 53 E N 0.364 120.643 120.200 0.132 0.000 2.267 53 E HA -0.294 4.055 4.350 -0.000 0.000 0.197 53 E C 1.817 178.552 176.600 0.224 0.000 0.998 53 E CA 1.203 57.713 56.400 0.183 0.000 0.830 53 E CB -0.192 29.527 29.700 0.032 0.000 0.751 53 E HN 0.716 nan 8.360 nan 0.000 0.491 54 Q N 0.983 120.890 119.800 0.177 0.000 2.369 54 Q HA -0.031 4.309 4.340 -0.000 0.000 0.206 54 Q C 0.263 176.362 176.000 0.165 0.000 0.963 54 Q CA 0.516 56.412 55.803 0.156 0.000 0.894 54 Q CB 0.059 28.874 28.738 0.127 0.000 0.965 54 Q HN 0.060 nan 8.270 nan 0.000 0.475 55 E N 1.828 122.120 120.200 0.153 0.000 2.414 55 E HA 0.130 4.480 4.350 -0.000 0.000 0.263 55 E C 0.221 176.944 176.600 0.204 0.000 1.000 55 E CA 0.578 56.979 56.400 0.002 0.000 0.914 55 E CB 0.899 30.238 29.700 -0.601 0.000 0.948 55 E HN 0.388 nan 8.360 nan 0.000 0.444 56 G N 3.110 112.013 108.800 0.171 0.000 2.535 56 G HA2 0.128 4.088 3.960 -0.000 0.000 0.282 56 G HA3 0.128 4.088 3.960 -0.000 0.000 0.282 56 G C -1.379 173.723 174.900 0.336 0.000 1.350 56 G CA -0.775 44.475 45.100 0.249 0.000 1.039 56 G HN 0.316 nan 8.290 nan 0.000 0.509 57 P HA -0.140 nan 4.420 nan 0.000 0.218 57 P C 1.242 178.676 177.300 0.223 0.000 1.148 57 P CA 1.283 64.560 63.100 0.294 0.000 0.822 57 P CB 0.305 32.121 31.700 0.194 0.000 0.784 58 E N -0.333 119.970 120.200 0.172 0.000 2.077 58 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 58 E C 2.137 178.794 176.600 0.095 0.000 0.989 58 E CA 1.152 57.626 56.400 0.124 0.000 0.800 58 E CB -1.300 28.472 29.700 0.119 0.000 0.746 58 E HN 0.235 nan 8.360 nan 0.000 0.452 59 Y N -0.837 119.431 120.300 -0.054 0.000 2.114 59 Y HA -0.216 4.333 4.550 -0.001 0.000 0.284 59 Y C 1.889 177.618 175.900 -0.284 0.000 1.143 59 Y CA 2.357 60.316 58.100 -0.234 0.000 1.135 59 Y CB -0.551 37.672 38.460 -0.394 0.000 0.980 59 Y HN 0.113 nan 8.280 nan 0.000 0.499 60 W N 0.709 122.147 121.300 0.230 0.000 2.358 60 W HA -0.169 4.491 4.660 0.001 0.000 0.303 60 W C 2.154 178.669 176.519 -0.006 0.000 1.208 60 W CA 0.996 58.404 57.345 0.106 0.000 1.274 60 W CB -0.398 29.154 29.460 0.153 0.000 1.138 60 W HN 0.078 nan 8.180 nan 0.000 0.515 61 D N -0.455 120.059 120.400 0.190 0.000 2.097 61 D HA -0.131 4.508 4.640 -0.000 0.000 0.195 61 D C 2.408 178.703 176.300 -0.009 0.000 0.989 61 D CA 1.865 55.920 54.000 0.091 0.000 0.827 61 D CB -1.163 39.685 40.800 0.080 0.000 0.966 61 D HN 0.199 nan 8.370 nan 0.000 0.456 62 G N 0.925 109.678 108.800 -0.078 0.000 2.418 62 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.217 62 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.217 62 G C 1.493 176.259 174.900 -0.223 0.000 1.158 62 G CA 0.522 45.531 45.100 -0.151 0.000 0.771 62 G HN 0.157 nan 8.290 nan 0.000 0.545 63 E N 0.475 120.480 120.200 -0.326 0.000 2.152 63 E HA -0.056 4.293 4.350 -0.000 0.000 0.192 63 E C 2.726 179.217 176.600 -0.181 0.000 0.983 63 E CA 1.082 57.287 56.400 -0.326 0.000 0.818 63 E CB -0.680 28.748 29.700 -0.453 0.000 0.758 63 E HN 0.327 nan 8.360 nan 0.000 0.467 64 T N 1.319 115.828 114.554 -0.075 0.000 2.708 64 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 64 T C 1.939 176.557 174.700 -0.137 0.000 1.037 64 T CA 1.292 63.353 62.100 -0.065 0.000 1.146 64 T CB -0.067 68.829 68.868 0.047 0.000 0.865 64 T HN 0.142 nan 8.240 nan 0.000 0.435 65 R N 1.132 121.571 120.500 -0.102 0.000 2.083 65 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 65 R C 2.306 178.529 176.300 -0.128 0.000 1.137 65 R CA 1.520 57.561 56.100 -0.099 0.000 0.951 65 R CB -0.074 30.184 30.300 -0.071 0.000 0.851 65 R HN 0.320 nan 8.270 nan 0.000 0.434 66 K N -0.267 120.043 120.400 -0.150 0.000 2.057 66 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 66 K C 1.992 178.485 176.600 -0.177 0.000 1.050 66 K CA 1.218 57.427 56.287 -0.130 0.000 0.935 66 K CB -0.177 32.227 32.500 -0.160 0.000 0.715 66 K HN 0.061 nan 8.250 nan 0.000 0.439 67 V N 1.782 121.497 119.914 -0.332 0.000 2.515 67 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 67 V C 1.671 177.496 176.094 -0.449 0.000 1.058 67 V CA 1.720 63.764 62.300 -0.425 0.000 1.064 67 V CB -0.176 31.386 31.823 -0.434 0.000 0.675 67 V HN 0.251 nan 8.190 nan 0.000 0.461 68 K N -0.048 120.090 120.400 -0.436 0.000 2.155 68 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 68 K C 2.201 178.669 176.600 -0.219 0.000 1.052 68 K CA 1.216 57.297 56.287 -0.344 0.000 0.948 68 K CB -0.320 32.055 32.500 -0.209 0.000 0.728 68 K HN 0.523 nan 8.250 nan 0.000 0.448 69 A N 0.894 123.629 122.820 -0.142 0.000 1.930 69 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 69 A C 1.601 179.128 177.584 -0.095 0.000 1.175 69 A CA 1.402 53.382 52.037 -0.095 0.000 0.627 69 A CB -0.619 18.344 19.000 -0.061 0.000 0.815 69 A HN 0.235 nan 8.150 nan 0.000 0.443 70 H N -0.344 118.569 119.070 -0.261 0.000 2.353 70 H HA -0.098 4.457 4.556 -0.001 0.000 0.300 70 H C 2.654 177.701 175.328 -0.468 0.000 1.090 70 H CA 1.681 57.579 56.048 -0.250 0.000 1.327 70 H CB -0.339 29.296 29.762 -0.211 0.000 1.383 70 H HN 0.536 nan 8.280 nan 0.000 0.508 71 S N -0.224 114.986 115.700 -0.816 0.000 2.370 71 S HA -0.204 4.265 4.470 -0.000 0.000 0.226 71 S C 2.018 176.349 174.600 -0.448 0.000 1.033 71 S CA 1.245 58.690 58.200 -1.259 0.000 1.011 71 S CB 0.004 62.740 63.200 -0.773 0.000 0.852 71 S HN 0.343 nan 8.310 nan 0.000 0.457 72 Q N 0.446 120.092 119.800 -0.256 0.000 2.123 72 Q HA -0.040 4.300 4.340 -0.000 0.000 0.199 72 Q C 2.594 178.533 176.000 -0.102 0.000 0.966 72 Q CA 1.858 57.581 55.803 -0.132 0.000 0.845 72 Q CB -1.368 27.307 28.738 -0.104 0.000 0.907 72 Q HN 0.803 nan 8.270 nan 0.000 0.439 73 T N -1.197 113.286 114.554 -0.119 0.000 2.867 73 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 73 T C 1.409 176.037 174.700 -0.121 0.000 1.057 73 T CA 1.428 63.452 62.100 -0.128 0.000 1.136 73 T CB -0.114 68.647 68.868 -0.179 0.000 0.874 73 T HN 0.305 nan 8.240 nan 0.000 0.466 74 H N 0.330 119.358 119.070 -0.069 0.000 2.421 74 H HA 0.182 4.738 4.556 -0.001 0.000 0.298 74 H C 2.535 177.891 175.328 0.045 0.000 1.087 74 H CA 1.629 57.707 56.048 0.050 0.000 1.330 74 H CB -0.157 29.687 29.762 0.137 0.000 1.388 74 H HN 0.296 nan 8.280 nan 0.000 0.526 75 R N 0.492 121.047 120.500 0.092 0.000 2.073 75 R HA -0.120 4.219 4.340 -0.000 0.000 0.234 75 R C 1.877 178.187 176.300 0.017 0.000 1.134 75 R CA 1.486 57.621 56.100 0.058 0.000 0.952 75 R CB -0.304 30.009 30.300 0.020 0.000 0.850 75 R HN 0.187 nan 8.270 nan 0.000 0.433 76 V N 1.663 121.563 119.914 -0.023 0.000 2.343 76 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 76 V C 1.701 177.746 176.094 -0.080 0.000 1.051 76 V CA 2.085 64.352 62.300 -0.055 0.000 1.036 76 V CB -0.524 31.256 31.823 -0.071 0.000 0.654 76 V HN 0.359 nan 8.190 nan 0.000 0.451 77 D N 0.122 120.479 120.400 -0.072 0.000 2.149 77 D HA -0.152 4.487 4.640 -0.000 0.000 0.198 77 D C 2.108 178.342 176.300 -0.109 0.000 0.990 77 D CA 1.144 55.084 54.000 -0.101 0.000 0.839 77 D CB -0.313 40.476 40.800 -0.019 0.000 0.948 77 D HN 0.341 nan 8.370 nan 0.000 0.460 78 L N 0.293 121.512 121.223 -0.006 0.000 2.079 78 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 78 L C 2.486 179.325 176.870 -0.053 0.000 1.081 78 L CA 1.506 56.362 54.840 0.026 0.000 0.752 78 L CB -0.502 41.631 42.059 0.123 0.000 0.896 78 L HN 0.111 nan 8.230 nan 0.000 0.433 79 G N -1.608 107.148 108.800 -0.074 0.000 2.430 79 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 79 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 79 G C 1.568 176.348 174.900 -0.200 0.000 1.146 79 G CA 0.959 46.001 45.100 -0.097 0.000 0.793 79 G HN 0.264 nan 8.290 nan 0.000 0.537 80 T N 1.359 115.733 114.554 -0.300 0.000 2.777 80 T HA 0.019 4.368 4.350 -0.000 0.000 0.266 80 T C 2.403 176.634 174.700 -0.782 0.000 1.040 80 T CA 0.634 62.408 62.100 -0.543 0.000 1.141 80 T CB -0.136 68.385 68.868 -0.580 0.000 0.868 80 T HN 0.122 nan 8.240 nan 0.000 0.444 81 L N 0.417 121.283 121.223 -0.596 0.000 2.109 81 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 81 L C 2.872 179.611 176.870 -0.217 0.000 1.086 81 L CA 1.043 55.562 54.840 -0.535 0.000 0.760 81 L CB -0.429 41.092 42.059 -0.895 0.000 0.910 81 L HN 0.129 nan 8.230 nan 0.000 0.437 82 R N 0.281 120.676 120.500 -0.175 0.000 2.091 82 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 82 R C 2.203 178.491 176.300 -0.020 0.000 1.136 82 R CA 1.609 57.679 56.100 -0.051 0.000 0.959 82 R CB -0.467 29.800 30.300 -0.056 0.000 0.856 82 R HN 0.411 nan 8.270 nan 0.000 0.437 83 G N -0.348 108.387 108.800 -0.109 0.000 2.421 83 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 83 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 83 G C 0.993 175.895 174.900 0.005 0.000 1.171 83 G CA 0.529 45.584 45.100 -0.075 0.000 0.775 83 G HN 0.287 nan 8.290 nan 0.000 0.543 84 Y N -0.159 120.047 120.300 -0.157 0.000 2.207 84 Y HA -0.050 4.500 4.550 -0.001 0.000 0.287 84 Y C 2.154 177.846 175.900 -0.347 0.000 1.156 84 Y CA 0.237 58.157 58.100 -0.301 0.000 1.182 84 Y CB -0.694 37.476 38.460 -0.483 0.000 0.979 84 Y HN 0.307 nan 8.280 nan 0.000 0.521 85 Y N -0.500 119.892 120.300 0.153 0.000 2.457 85 Y HA 0.130 4.679 4.550 -0.001 0.000 0.263 85 Y C 0.977 176.928 175.900 0.085 0.000 1.164 85 Y CA -0.238 57.937 58.100 0.126 0.000 1.274 85 Y CB -0.444 38.119 38.460 0.172 0.000 1.097 85 Y HN 0.078 nan 8.280 nan 0.000 0.523 86 N N 1.423 120.219 118.700 0.161 0.000 2.725 86 N HA -0.242 4.498 4.740 -0.000 0.000 0.251 86 N C -0.740 174.840 175.510 0.116 0.000 1.031 86 N CA 0.554 53.669 53.050 0.108 0.000 0.720 86 N CB -0.886 37.653 38.487 0.087 0.000 0.930 86 N HN 0.483 nan 8.380 nan 0.000 0.543 87 Q N -0.285 119.587 119.800 0.120 0.000 2.227 87 Q HA 0.456 4.796 4.340 -0.000 0.000 0.245 87 Q C 0.393 176.449 176.000 0.095 0.000 0.926 87 Q CA -0.397 55.474 55.803 0.113 0.000 0.895 87 Q CB 1.001 29.785 28.738 0.077 0.000 1.230 87 Q HN 0.519 nan 8.270 nan 0.000 0.450 88 S N -0.143 115.627 115.700 0.117 0.000 2.593 88 S HA 0.031 4.501 4.470 -0.000 0.000 0.269 88 S C 0.619 175.285 174.600 0.110 0.000 1.334 88 S CA -0.562 57.697 58.200 0.097 0.000 1.015 88 S CB 1.176 64.430 63.200 0.089 0.000 0.912 88 S HN 0.804 nan 8.310 nan 0.000 0.541 89 E N 0.563 120.811 120.200 0.080 0.000 2.435 89 E HA 0.081 4.431 4.350 -0.000 0.000 0.195 89 E C 1.790 178.439 176.600 0.083 0.000 1.029 89 E CA 0.544 56.989 56.400 0.075 0.000 0.865 89 E CB -0.292 29.437 29.700 0.049 0.000 0.833 89 E HN 0.831 nan 8.360 nan 0.000 0.510 90 A N 0.489 123.356 122.820 0.078 0.000 2.030 90 A HA 0.201 4.520 4.320 -0.000 0.000 0.215 90 A C 1.367 178.987 177.584 0.061 0.000 1.164 90 A CA 0.646 52.719 52.037 0.059 0.000 0.697 90 A CB -0.114 18.911 19.000 0.042 0.000 0.827 90 A HN 0.244 nan 8.150 nan 0.000 0.457 91 G N -0.299 108.555 108.800 0.090 0.000 2.476 91 G HA2 0.410 4.370 3.960 -0.000 0.000 0.269 91 G HA3 0.410 4.370 3.960 -0.000 0.000 0.269 91 G C -0.026 174.874 174.900 0.001 0.000 1.195 91 G CA 0.404 45.515 45.100 0.018 0.000 0.843 91 G HN 0.286 nan 8.290 nan 0.000 0.545 92 S N 0.500 116.114 115.700 -0.144 0.000 2.525 92 S HA 0.492 4.962 4.470 -0.000 0.000 0.278 92 S C -0.344 174.045 174.600 -0.352 0.000 1.234 92 S CA -0.705 57.428 58.200 -0.113 0.000 1.058 92 S CB 0.260 63.413 63.200 -0.079 0.000 0.983 92 S HN 0.598 nan 8.310 nan 0.000 0.495 93 H N 1.674 120.759 119.070 0.025 0.000 2.894 93 H HA 0.455 5.010 4.556 -0.001 0.000 0.368 93 H C -0.808 174.538 175.328 0.031 0.000 1.181 93 H CA -0.648 55.390 56.048 -0.017 0.000 1.146 93 H CB 2.044 31.835 29.762 0.048 0.000 1.839 93 H HN 0.531 nan 8.280 nan 0.000 0.557 94 T N 1.877 116.489 114.554 0.096 0.000 2.841 94 T HA 0.312 4.662 4.350 -0.000 0.000 0.285 94 T C -0.232 174.591 174.700 0.205 0.000 0.991 94 T CA -0.576 61.593 62.100 0.114 0.000 0.966 94 T CB 1.542 70.427 68.868 0.029 0.000 0.962 94 T HN 0.148 nan 8.240 nan 0.000 0.438 95 V N 4.055 124.119 119.914 0.249 0.000 2.483 95 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 95 V C -0.235 175.916 176.094 0.096 0.000 1.035 95 V CA -0.621 61.802 62.300 0.206 0.000 0.896 95 V CB 1.751 33.730 31.823 0.260 0.000 0.986 95 V HN 0.821 nan 8.190 nan 0.000 0.447 96 Q N 3.462 123.259 119.800 -0.006 0.000 2.394 96 Q HA 0.689 5.029 4.340 -0.000 0.000 0.273 96 Q C -0.798 175.198 176.000 -0.007 0.000 1.089 96 Q CA -0.758 55.070 55.803 0.042 0.000 0.812 96 Q CB 3.144 31.937 28.738 0.091 0.000 1.353 96 Q HN 0.633 nan 8.270 nan 0.000 0.438 97 R N 2.202 122.821 120.500 0.199 0.000 2.604 97 R HA 0.570 4.910 4.340 -0.000 0.000 0.281 97 R C -1.764 174.772 176.300 0.392 0.000 1.020 97 R CA -0.573 55.747 56.100 0.368 0.000 0.899 97 R CB 1.706 32.353 30.300 0.577 0.000 1.205 97 R HN 0.614 nan 8.270 nan 0.000 0.450 98 M N 5.108 124.899 119.600 0.319 0.000 2.393 98 M HA 0.371 4.851 4.480 -0.000 0.000 0.299 98 M C -2.066 174.333 176.300 0.166 0.000 1.103 98 M CA -0.615 54.708 55.300 0.038 0.000 0.910 98 M CB 1.802 34.365 32.600 -0.062 0.000 1.659 98 M HN 0.714 nan 8.290 nan 0.000 0.445 99 Y N 1.559 121.909 120.300 0.083 0.000 2.625 99 Y HA 0.953 5.503 4.550 -0.000 0.000 0.338 99 Y C -0.439 175.594 175.900 0.221 0.000 1.123 99 Y CA -0.491 57.692 58.100 0.138 0.000 1.046 99 Y CB 1.046 39.468 38.460 -0.064 0.000 1.299 99 Y HN 0.984 nan 8.280 nan 0.000 0.464 100 G N -0.722 108.464 108.800 0.644 0.000 2.345 100 G HA2 0.464 4.424 3.960 -0.000 0.000 0.285 100 G HA3 0.464 4.424 3.960 -0.000 0.000 0.285 100 G C -1.592 173.625 174.900 0.528 0.000 1.297 100 G CA -0.412 45.022 45.100 0.556 0.000 0.875 100 G HN 1.713 nan 8.290 nan 0.000 0.506 101 c N -1.002 117.844 118.600 0.409 0.000 3.090 101 c HA 0.903 5.472 4.570 -0.000 0.000 0.305 101 c C -1.347 172.901 174.090 0.262 0.000 1.292 101 c CA -1.193 55.356 56.329 0.367 0.000 1.482 101 c CB 1.672 44.375 42.510 0.323 0.000 1.897 101 c HN 0.777 nan 8.230 nan 0.000 0.469 102 D N 0.947 121.449 120.400 0.171 0.000 2.252 102 D HA 0.670 5.310 4.640 -0.000 0.000 0.245 102 D C -0.243 176.039 176.300 -0.029 0.000 1.009 102 D CA -0.106 53.940 54.000 0.077 0.000 0.870 102 D CB 2.116 42.960 40.800 0.072 0.000 1.251 102 D HN 0.948 nan 8.370 nan 0.000 0.460 103 V N -1.598 118.325 119.914 0.014 0.000 2.769 103 V HA 0.929 5.049 4.120 -0.000 0.000 0.312 103 V C 0.643 176.775 176.094 0.063 0.000 1.061 103 V CA -0.783 61.537 62.300 0.034 0.000 0.931 103 V CB 1.463 33.338 31.823 0.087 0.000 1.010 103 V HN 0.514 nan 8.190 nan 0.000 0.433 104 G N 1.631 110.478 108.800 0.079 0.000 2.516 104 G HA2 0.349 4.309 3.960 -0.000 0.000 0.276 104 G HA3 0.349 4.309 3.960 -0.000 0.000 0.276 104 G C 1.051 176.075 174.900 0.206 0.000 1.390 104 G CA 0.119 45.272 45.100 0.088 0.000 1.050 104 G HN 1.583 nan 8.290 nan 0.000 0.519 105 S N -0.741 115.051 115.700 0.153 0.000 2.515 105 S HA -0.106 4.363 4.470 -0.000 0.000 0.231 105 S C 1.390 176.080 174.600 0.151 0.000 0.987 105 S CA 1.488 59.802 58.200 0.190 0.000 0.936 105 S CB -0.130 63.118 63.200 0.079 0.000 0.766 105 S HN 0.634 nan 8.310 nan 0.000 0.528 106 D N -0.751 119.727 120.400 0.131 0.000 2.340 106 D HA -0.077 4.562 4.640 -0.000 0.000 0.220 106 D C -0.027 176.373 176.300 0.167 0.000 1.039 106 D CA -0.222 53.812 54.000 0.057 0.000 0.866 106 D CB -0.896 39.932 40.800 0.046 0.000 0.913 106 D HN 0.420 nan 8.370 nan 0.000 0.523 107 W N 1.069 122.396 121.300 0.046 0.000 4.551 107 W HA -0.250 4.409 4.660 -0.001 0.000 0.343 107 W C -0.190 176.357 176.519 0.048 0.000 1.269 107 W CA -0.471 56.905 57.345 0.052 0.000 0.799 107 W CB -2.680 26.797 29.460 0.028 0.000 2.352 107 W HN 0.115 nan 8.180 nan 0.000 1.462 108 R N -0.190 120.455 120.500 0.240 0.000 2.643 108 R HA 0.484 4.824 4.340 -0.000 0.000 0.272 108 R C 0.316 176.726 176.300 0.183 0.000 0.995 108 R CA -1.370 54.843 56.100 0.189 0.000 1.032 108 R CB 0.621 31.006 30.300 0.141 0.000 1.126 108 R HN -0.184 nan 8.270 nan 0.000 0.505 109 F N 2.026 122.013 119.950 0.061 0.000 2.579 109 F HA -0.167 4.359 4.527 -0.002 0.000 0.397 109 F C 0.589 176.414 175.800 0.041 0.000 1.027 109 F CA 0.499 58.525 58.000 0.044 0.000 1.217 109 F CB 0.420 39.433 39.000 0.022 0.000 0.986 109 F HN 0.407 nan 8.300 nan 0.000 0.551 110 L N 5.866 126.625 121.223 -0.774 0.000 2.588 110 L HA 0.389 4.729 4.340 -0.000 0.000 0.194 110 L C -0.023 176.305 176.870 -0.904 0.000 1.070 110 L CA 0.795 55.280 54.840 -0.591 0.000 0.852 110 L CB -0.156 41.751 42.059 -0.255 0.000 1.199 110 L HN 0.718 nan 8.230 nan 0.000 0.486 111 R N -1.158 118.708 120.500 -1.056 0.000 2.692 111 R HA 0.665 5.005 4.340 -0.000 0.000 0.269 111 R C -0.956 175.077 176.300 -0.445 0.000 1.030 111 R CA -0.465 55.168 56.100 -0.779 0.000 0.882 111 R CB 0.752 30.764 30.300 -0.480 0.000 1.250 111 R HN 0.056 nan 8.270 nan 0.000 0.465 112 G N 0.637 109.361 108.800 -0.127 0.000 2.533 112 G HA2 0.713 4.673 3.960 -0.000 0.000 0.304 112 G HA3 0.713 4.673 3.960 -0.000 0.000 0.304 112 G C -1.870 172.933 174.900 -0.162 0.000 1.263 112 G CA -0.658 44.519 45.100 0.127 0.000 0.964 112 G HN 0.378 nan 8.290 nan 0.000 0.479 113 Y N -0.943 119.506 120.300 0.248 0.000 2.504 113 Y HA 0.618 5.169 4.550 0.001 0.000 0.344 113 Y C -0.359 175.762 175.900 0.369 0.000 1.023 113 Y CA -0.835 57.415 58.100 0.249 0.000 1.020 113 Y CB 2.818 41.406 38.460 0.213 0.000 1.282 113 Y HN 0.771 nan 8.280 nan 0.000 0.454 114 H N 1.748 121.082 119.070 0.441 0.000 3.240 114 H HA 0.461 5.017 4.556 -0.001 0.000 0.329 114 H C -1.670 174.010 175.328 0.586 0.000 1.024 114 H CA -0.488 55.878 56.048 0.529 0.000 1.487 114 H CB 1.075 31.125 29.762 0.480 0.000 1.909 114 H HN 0.790 nan 8.280 nan 0.000 0.465 115 Q N 3.300 123.618 119.800 0.863 0.000 2.389 115 Q HA 0.336 4.676 4.340 -0.000 0.000 0.277 115 Q C -1.872 174.582 176.000 0.757 0.000 1.082 115 Q CA -0.989 55.237 55.803 0.706 0.000 0.810 115 Q CB 3.316 32.347 28.738 0.487 0.000 1.374 115 Q HN 0.516 nan 8.270 nan 0.000 0.422 116 Y N 0.059 120.683 120.300 0.540 0.000 2.504 116 Y HA 0.758 5.308 4.550 -0.001 0.000 0.344 116 Y C -1.668 174.496 175.900 0.439 0.000 1.023 116 Y CA -0.587 57.820 58.100 0.511 0.000 1.020 116 Y CB 1.945 40.736 38.460 0.551 0.000 1.282 116 Y HN 0.719 nan 8.280 nan 0.000 0.454 117 A N 3.931 126.964 122.820 0.355 0.000 2.475 117 A HA 0.658 4.978 4.320 -0.000 0.000 0.301 117 A C -2.610 175.182 177.584 0.348 0.000 1.059 117 A CA -0.579 51.688 52.037 0.383 0.000 0.710 117 A CB 1.194 20.345 19.000 0.250 0.000 1.288 117 A HN 0.652 nan 8.150 nan 0.000 0.408 118 Y N 1.389 121.820 120.300 0.218 0.000 2.350 118 Y HA 0.427 4.977 4.550 -0.001 0.000 0.338 118 Y C -0.230 175.721 175.900 0.085 0.000 0.961 118 Y CA -1.055 57.112 58.100 0.113 0.000 1.100 118 Y CB 1.093 39.587 38.460 0.056 0.000 1.179 118 Y HN 0.882 nan 8.280 nan 0.000 0.454 119 D N 4.578 124.826 120.400 -0.252 0.000 2.686 119 D HA -0.191 4.449 4.640 -0.000 0.000 0.235 119 D C 1.193 177.445 176.300 -0.079 0.000 1.160 119 D CA 1.855 55.711 54.000 -0.240 0.000 0.645 119 D CB -1.123 39.440 40.800 -0.395 0.000 1.039 119 D HN 1.238 nan 8.370 nan 0.000 0.423 120 G N -0.640 108.162 108.800 0.004 0.000 2.184 120 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.264 120 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.264 120 G C 0.346 175.287 174.900 0.069 0.000 0.975 120 G CA 0.768 45.889 45.100 0.034 0.000 0.642 120 G HN 0.530 nan 8.290 nan 0.000 0.536 121 K N 0.679 121.139 120.400 0.101 0.000 2.221 121 K HA 0.393 4.713 4.320 -0.000 0.000 0.258 121 K C -0.602 176.131 176.600 0.222 0.000 0.944 121 K CA -0.956 55.412 56.287 0.134 0.000 0.823 121 K CB 0.771 33.341 32.500 0.117 0.000 1.113 121 K HN 0.051 nan 8.250 nan 0.000 0.431 122 D N 2.418 122.945 120.400 0.213 0.000 2.586 122 D HA -0.135 4.504 4.640 -0.000 0.000 0.234 122 D C 0.082 176.582 176.300 0.334 0.000 1.132 122 D CA 0.833 54.992 54.000 0.264 0.000 0.860 122 D CB 0.367 41.285 40.800 0.196 0.000 1.159 122 D HN 0.476 nan 8.370 nan 0.000 0.490 123 Y N 3.111 123.576 120.300 0.275 0.000 2.624 123 Y HA 0.374 4.924 4.550 -0.001 0.000 0.260 123 Y C 0.254 176.248 175.900 0.157 0.000 1.090 123 Y CA 0.086 58.337 58.100 0.252 0.000 1.347 123 Y CB 0.574 39.261 38.460 0.379 0.000 1.349 123 Y HN 0.422 nan 8.280 nan 0.000 0.502 124 I N 0.873 121.593 120.570 0.251 0.000 2.769 124 I HA 0.678 4.848 4.170 -0.000 0.000 0.298 124 I C -1.780 174.597 176.117 0.433 0.000 1.128 124 I CA -1.067 60.306 61.300 0.122 0.000 1.031 124 I CB 2.064 39.921 38.000 -0.239 0.000 1.235 124 I HN 0.203 nan 8.210 nan 0.000 0.423 125 A N 6.426 129.534 122.820 0.480 0.000 2.455 125 A HA 0.595 4.915 4.320 -0.000 0.000 0.300 125 A C -1.590 176.260 177.584 0.443 0.000 1.040 125 A CA -0.524 51.827 52.037 0.523 0.000 0.697 125 A CB 1.563 20.774 19.000 0.352 0.000 1.265 125 A HN 0.643 nan 8.150 nan 0.000 0.407 126 L N 2.272 123.629 121.223 0.223 0.000 2.455 126 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 126 L C 0.521 177.307 176.870 -0.139 0.000 1.174 126 L CA 0.623 55.234 54.840 -0.381 0.000 0.869 126 L CB 0.120 41.884 42.059 -0.492 0.000 1.130 126 L HN 0.693 nan 8.230 nan 0.000 0.474 127 K N 3.844 124.127 120.400 -0.194 0.000 2.120 127 K HA 0.083 4.403 4.320 -0.000 0.000 0.245 127 K C 0.771 177.307 176.600 -0.106 0.000 1.024 127 K CA -0.565 55.666 56.287 -0.092 0.000 0.906 127 K CB 0.599 33.056 32.500 -0.071 0.000 1.051 127 K HN 0.629 nan 8.250 nan 0.000 0.491 128 E N 1.391 121.549 120.200 -0.071 0.000 2.153 128 E HA -0.208 4.141 4.350 -0.000 0.000 0.194 128 E C 1.002 177.573 176.600 -0.048 0.000 0.988 128 E CA 1.709 58.062 56.400 -0.077 0.000 0.811 128 E CB 0.045 29.710 29.700 -0.060 0.000 0.746 128 E HN 0.589 nan 8.360 nan 0.000 0.466 129 D N -0.164 120.208 120.400 -0.047 0.000 2.378 129 D HA -0.160 4.480 4.640 -0.000 0.000 0.222 129 D C 1.145 177.414 176.300 -0.051 0.000 0.980 129 D CA 0.351 54.331 54.000 -0.033 0.000 0.907 129 D CB -0.482 40.298 40.800 -0.033 0.000 0.899 129 D HN 0.281 nan 8.370 nan 0.000 0.527 130 L N -2.032 119.136 121.223 -0.092 0.000 4.179 130 L HA -0.305 4.035 4.340 -0.000 0.000 0.418 130 L C 1.185 177.952 176.870 -0.172 0.000 1.168 130 L CA 0.688 55.445 54.840 -0.138 0.000 0.972 130 L CB -1.754 40.263 42.059 -0.071 0.000 2.005 130 L HN 0.153 nan 8.230 nan 0.000 0.935 131 R N -0.717 119.686 120.500 -0.163 0.000 2.419 131 R HA 0.237 4.577 4.340 -0.000 0.000 0.235 131 R C 0.622 176.851 176.300 -0.117 0.000 0.899 131 R CA 0.778 56.813 56.100 -0.109 0.000 1.048 131 R CB 1.007 31.272 30.300 -0.058 0.000 1.182 131 R HN 0.543 nan 8.270 nan 0.000 0.544 132 S N -1.569 113.999 115.700 -0.220 0.000 2.656 132 S HA 0.515 4.985 4.470 -0.000 0.000 0.273 132 S C -1.719 172.675 174.600 -0.344 0.000 1.168 132 S CA -1.036 57.069 58.200 -0.159 0.000 0.817 132 S CB 1.216 64.408 63.200 -0.013 0.000 1.146 132 S HN 0.174 nan 8.310 nan 0.000 0.475 133 W N 0.352 121.679 121.300 0.044 0.000 2.736 133 W HA 0.610 5.271 4.660 0.001 0.000 0.335 133 W C -0.538 175.981 176.519 -0.000 0.000 1.059 133 W CA -0.507 56.863 57.345 0.043 0.000 1.226 133 W CB 2.239 31.722 29.460 0.038 0.000 1.416 133 W HN 0.609 nan 8.180 nan 0.000 0.505 134 T N 2.819 117.527 114.554 0.256 0.000 2.753 134 T HA 0.573 4.923 4.350 -0.000 0.000 0.297 134 T C -0.128 174.620 174.700 0.080 0.000 0.981 134 T CA -0.384 61.794 62.100 0.131 0.000 0.956 134 T CB 0.392 69.326 68.868 0.110 0.000 0.936 134 T HN 0.467 nan 8.240 nan 0.000 0.463 135 A N 2.416 125.220 122.820 -0.026 0.000 2.274 135 A HA 0.732 5.052 4.320 -0.000 0.000 0.309 135 A C 1.356 178.862 177.584 -0.129 0.000 1.226 135 A CA -0.586 51.350 52.037 -0.168 0.000 0.853 135 A CB 0.461 19.298 19.000 -0.271 0.000 1.146 135 A HN 0.921 nan 8.150 nan 0.000 0.518 136 A N 2.348 125.085 122.820 -0.138 0.000 1.968 136 A HA 0.236 4.555 4.320 -0.000 0.000 0.217 136 A C 0.847 178.405 177.584 -0.043 0.000 1.169 136 A CA 1.851 53.863 52.037 -0.043 0.000 0.638 136 A CB -0.333 18.684 19.000 0.028 0.000 0.812 136 A HN 0.898 nan 8.150 nan 0.000 0.446 137 D N -4.033 116.307 120.400 -0.100 0.000 2.989 137 D HA 0.327 4.966 4.640 -0.000 0.000 0.284 137 D C 0.712 176.921 176.300 -0.151 0.000 1.212 137 D CA -0.649 53.312 54.000 -0.064 0.000 1.055 137 D CB -0.209 40.619 40.800 0.047 0.000 1.351 137 D HN -0.169 nan 8.370 nan 0.000 0.611 138 M N -0.163 119.362 119.600 -0.124 0.000 2.200 138 M HA 0.151 4.631 4.480 -0.000 0.000 0.265 138 M C 1.962 178.074 176.300 -0.312 0.000 1.066 138 M CA 1.508 56.698 55.300 -0.184 0.000 1.127 138 M CB -1.345 31.178 32.600 -0.128 0.000 1.379 138 M HN 0.658 nan 8.290 nan 0.000 0.420 139 A N 0.009 122.620 122.820 -0.349 0.000 1.873 139 A HA 0.011 4.330 4.320 -0.000 0.000 0.215 139 A C 2.341 179.572 177.584 -0.589 0.000 1.186 139 A CA 1.990 53.687 52.037 -0.567 0.000 0.616 139 A CB -0.929 17.692 19.000 -0.631 0.000 0.823 139 A HN 0.461 nan 8.150 nan 0.000 0.442 140 A N -1.451 120.995 122.820 -0.623 0.000 2.019 140 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 140 A C 2.085 179.248 177.584 -0.701 0.000 1.164 140 A CA 1.955 53.403 52.037 -0.981 0.000 0.644 140 A CB -0.413 17.869 19.000 -1.197 0.000 0.805 140 A HN 0.457 nan 8.150 nan 0.000 0.449 141 Q N -0.209 119.260 119.800 -0.552 0.000 2.124 141 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 141 Q C 2.042 177.600 176.000 -0.736 0.000 0.977 141 Q CA 2.214 57.674 55.803 -0.572 0.000 0.850 141 Q CB -1.032 27.466 28.738 -0.401 0.000 0.901 141 Q HN 0.597 nan 8.270 nan 0.000 0.429 142 T N -0.311 113.906 114.554 -0.562 0.000 2.746 142 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 142 T C 1.622 176.061 174.700 -0.433 0.000 1.039 142 T CA 1.835 63.671 62.100 -0.440 0.000 1.142 142 T CB -0.377 68.146 68.868 -0.575 0.000 0.866 142 T HN 0.386 nan 8.240 nan 0.000 0.444 143 T N 1.507 115.718 114.554 -0.571 0.000 2.777 143 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 143 T C 1.949 176.117 174.700 -0.887 0.000 1.040 143 T CA 1.084 62.736 62.100 -0.747 0.000 1.141 143 T CB -0.154 68.185 68.868 -0.883 0.000 0.868 143 T HN 0.389 nan 8.240 nan 0.000 0.444 144 K N 0.489 120.433 120.400 -0.760 0.000 2.074 144 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 144 K C 2.049 178.481 176.600 -0.280 0.000 1.048 144 K CA 1.733 57.688 56.287 -0.554 0.000 0.926 144 K CB -0.249 31.993 32.500 -0.430 0.000 0.713 144 K HN 0.587 nan 8.250 nan 0.000 0.444 145 H N -0.323 118.623 119.070 -0.207 0.000 2.387 145 H HA -0.101 4.454 4.556 -0.001 0.000 0.299 145 H C 1.990 177.275 175.328 -0.071 0.000 1.099 145 H CA 1.601 57.581 56.048 -0.112 0.000 1.315 145 H CB 0.162 29.853 29.762 -0.118 0.000 1.380 145 H HN 0.200 nan 8.280 nan 0.000 0.513 146 K N -0.192 120.208 120.400 -0.000 0.000 2.057 146 K HA -0.138 4.181 4.320 -0.000 0.000 0.206 146 K C 1.247 177.974 176.600 0.212 0.000 1.050 146 K CA 1.109 57.441 56.287 0.074 0.000 0.935 146 K CB 0.101 32.627 32.500 0.044 0.000 0.715 146 K HN 0.329 nan 8.250 nan 0.000 0.439 147 W N 1.708 122.875 121.300 -0.222 0.000 3.003 147 W HA 0.049 4.709 4.660 -0.000 0.000 0.257 147 W C 1.297 177.833 176.519 0.029 0.000 1.308 147 W CA 0.234 57.421 57.345 -0.263 0.000 1.529 147 W CB -0.083 28.882 29.460 -0.825 0.000 1.115 147 W HN 0.254 nan 8.180 nan 0.000 0.659 148 E N 0.023 120.393 120.200 0.284 0.000 2.474 148 E HA 0.323 4.673 4.350 -0.000 0.000 0.195 148 E C 0.858 177.573 176.600 0.191 0.000 1.039 148 E CA 0.029 56.625 56.400 0.327 0.000 0.881 148 E CB -0.109 29.784 29.700 0.321 0.000 0.970 148 E HN -0.095 nan 8.360 nan 0.000 0.486 149 A N 3.099 126.012 122.820 0.155 0.000 2.546 149 A HA 0.103 4.422 4.320 -0.000 0.000 0.243 149 A C -1.346 176.289 177.584 0.085 0.000 1.063 149 A CA -0.962 51.137 52.037 0.103 0.000 0.757 149 A CB -0.017 19.042 19.000 0.098 0.000 0.991 149 A HN 0.067 nan 8.150 nan 0.000 0.503 150 P HA -0.292 nan 4.420 nan 0.000 0.218 150 P C 1.056 178.285 177.300 -0.118 0.000 1.018 150 P CA 2.410 65.463 63.100 -0.078 0.000 1.016 150 P CB -0.282 31.342 31.700 -0.126 0.000 0.748 151 H N -1.929 117.157 119.070 0.026 0.000 2.502 151 H HA 0.047 4.603 4.556 -0.000 0.000 0.283 151 H C 1.977 177.314 175.328 0.016 0.000 1.015 151 H CA 0.749 56.806 56.048 0.015 0.000 1.298 151 H CB -0.380 29.385 29.762 0.004 0.000 1.411 151 H HN 0.012 nan 8.280 nan 0.000 0.556 152 V N 1.199 121.186 119.914 0.123 0.000 2.358 152 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 152 V C 2.840 178.984 176.094 0.083 0.000 1.047 152 V CA 1.527 63.870 62.300 0.072 0.000 1.035 152 V CB -0.899 30.961 31.823 0.061 0.000 0.658 152 V HN 0.424 nan 8.190 nan 0.000 0.452 153 A N -0.275 122.616 122.820 0.117 0.000 1.902 153 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 153 A C 2.291 179.904 177.584 0.048 0.000 1.181 153 A CA 1.918 54.023 52.037 0.113 0.000 0.623 153 A CB -0.514 18.548 19.000 0.102 0.000 0.818 153 A HN 0.607 nan 8.150 nan 0.000 0.443 154 E N -0.373 119.847 120.200 0.034 0.000 2.153 154 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 154 E C 2.141 178.759 176.600 0.030 0.000 0.988 154 E CA 1.351 57.762 56.400 0.019 0.000 0.811 154 E CB -0.108 29.605 29.700 0.021 0.000 0.746 154 E HN 0.779 nan 8.360 nan 0.000 0.466 155 Q N -0.144 119.680 119.800 0.041 0.000 2.083 155 Q HA -0.125 4.215 4.340 -0.000 0.000 0.198 155 Q C 2.277 178.304 176.000 0.045 0.000 0.969 155 Q CA 0.809 56.633 55.803 0.035 0.000 0.838 155 Q CB -0.053 28.693 28.738 0.013 0.000 0.900 155 Q HN 0.253 nan 8.270 nan 0.000 0.436 156 L N 1.197 122.445 121.223 0.042 0.000 2.056 156 L HA -0.145 4.194 4.340 -0.000 0.000 0.207 156 L C 2.359 179.284 176.870 0.091 0.000 1.078 156 L CA 1.738 56.623 54.840 0.076 0.000 0.749 156 L CB -0.458 41.657 42.059 0.092 0.000 0.901 156 L HN 0.039 nan 8.230 nan 0.000 0.433 157 R N -0.448 120.067 120.500 0.025 0.000 2.073 157 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 157 R C 2.153 178.417 176.300 -0.059 0.000 1.134 157 R CA 1.540 57.617 56.100 -0.038 0.000 0.952 157 R CB -0.437 29.825 30.300 -0.064 0.000 0.850 157 R HN 0.468 nan 8.270 nan 0.000 0.433 158 A N -0.148 122.664 122.820 -0.013 0.000 1.972 158 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 158 A C 2.000 179.603 177.584 0.031 0.000 1.169 158 A CA 1.313 53.346 52.037 -0.008 0.000 0.635 158 A CB -0.792 18.220 19.000 0.021 0.000 0.810 158 A HN 0.662 nan 8.150 nan 0.000 0.446 159 Y N 0.325 120.611 120.300 -0.022 0.000 2.163 159 Y HA -0.080 4.470 4.550 0.000 0.000 0.288 159 Y C 1.867 177.792 175.900 0.041 0.000 1.136 159 Y CA 1.818 59.923 58.100 0.008 0.000 1.147 159 Y CB -0.247 38.197 38.460 -0.026 0.000 0.987 159 Y HN 0.187 nan 8.280 nan 0.000 0.509 160 L N -0.104 121.107 121.223 -0.020 0.000 2.156 160 L HA -0.114 4.225 4.340 -0.000 0.000 0.208 160 L C 2.064 178.865 176.870 -0.115 0.000 1.095 160 L CA 1.482 56.309 54.840 -0.022 0.000 0.770 160 L CB -0.355 41.806 42.059 0.169 0.000 0.914 160 L HN 0.274 nan 8.230 nan 0.000 0.439 161 E N -0.652 119.345 120.200 -0.338 0.000 2.340 161 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 161 E C 1.765 178.229 176.600 -0.226 0.000 0.996 161 E CA 0.545 56.601 56.400 -0.573 0.000 0.869 161 E CB 0.261 29.532 29.700 -0.716 0.000 0.835 161 E HN 0.494 nan 8.360 nan 0.000 0.493 162 G N 0.569 109.281 108.800 -0.147 0.000 2.534 162 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.224 162 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.224 162 G C 1.443 176.324 174.900 -0.031 0.000 1.822 162 G CA 0.432 45.495 45.100 -0.062 0.000 0.805 162 G HN 0.036 nan 8.290 nan 0.000 0.649 163 T N 0.566 115.105 114.554 -0.026 0.000 2.665 163 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 163 T C 2.308 177.028 174.700 0.034 0.000 1.035 163 T CA 1.623 63.774 62.100 0.084 0.000 1.151 163 T CB -0.729 68.205 68.868 0.110 0.000 0.862 163 T HN 0.360 nan 8.240 nan 0.000 0.438 164 c N 1.051 119.440 118.600 -0.352 0.000 2.413 164 c HA -0.054 4.515 4.570 -0.000 0.000 0.276 164 c C 2.799 176.918 174.090 0.049 0.000 1.236 164 c CA 0.646 56.856 56.329 -0.198 0.000 1.735 164 c CB -1.269 41.051 42.510 -0.317 0.000 2.031 164 c HN 0.395 nan 8.230 nan 0.000 0.474 165 V N 0.708 120.648 119.914 0.042 0.000 2.295 165 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 165 V C 2.409 178.511 176.094 0.015 0.000 1.049 165 V CA 2.471 64.817 62.300 0.077 0.000 1.024 165 V CB -0.790 31.116 31.823 0.138 0.000 0.648 165 V HN 0.603 nan 8.190 nan 0.000 0.447 166 E N -1.150 119.051 120.200 0.002 0.000 2.058 166 E HA -0.261 4.088 4.350 -0.000 0.000 0.194 166 E C 2.021 178.451 176.600 -0.283 0.000 0.997 166 E CA 1.906 58.238 56.400 -0.112 0.000 0.801 166 E CB -0.227 29.409 29.700 -0.107 0.000 0.746 166 E HN 0.715 nan 8.360 nan 0.000 0.450 167 W N 0.528 121.709 121.300 -0.198 0.000 2.436 167 W HA -0.050 4.610 4.660 -0.000 0.000 0.284 167 W C 2.110 178.229 176.519 -0.667 0.000 1.225 167 W CA 0.188 57.265 57.345 -0.445 0.000 1.271 167 W CB -0.468 28.798 29.460 -0.323 0.000 1.114 167 W HN 0.122 nan 8.180 nan 0.000 0.559 168 L N 1.217 122.360 121.223 -0.133 0.000 2.012 168 L HA -0.159 4.180 4.340 -0.000 0.000 0.210 168 L C 2.297 178.975 176.870 -0.321 0.000 1.073 168 L CA 1.933 56.696 54.840 -0.128 0.000 0.748 168 L CB -0.820 41.221 42.059 -0.031 0.000 0.891 168 L HN -0.070 nan 8.230 nan 0.000 0.431 169 R N -0.707 119.605 120.500 -0.314 0.000 2.091 169 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 169 R C 2.467 178.589 176.300 -0.298 0.000 1.136 169 R CA 1.750 57.650 56.100 -0.333 0.000 0.959 169 R CB -0.551 29.702 30.300 -0.079 0.000 0.856 169 R HN 0.427 nan 8.270 nan 0.000 0.437 170 R N 0.221 120.502 120.500 -0.364 0.000 2.081 170 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 170 R C 1.743 177.914 176.300 -0.215 0.000 1.131 170 R CA 1.595 57.485 56.100 -0.350 0.000 0.960 170 R CB -0.252 29.693 30.300 -0.592 0.000 0.856 170 R HN 0.194 nan 8.270 nan 0.000 0.436 171 Y N 1.144 121.321 120.300 -0.205 0.000 2.145 171 Y HA -0.163 4.387 4.550 0.001 0.000 0.286 171 Y C 2.271 177.824 175.900 -0.579 0.000 1.145 171 Y CA 0.940 58.854 58.100 -0.311 0.000 1.148 171 Y CB -0.819 37.453 38.460 -0.312 0.000 0.981 171 Y HN 0.026 nan 8.280 nan 0.000 0.507 172 L N -0.139 120.830 121.223 -0.423 0.000 2.043 172 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 172 L C 2.283 178.969 176.870 -0.306 0.000 1.075 172 L CA 1.774 56.280 54.840 -0.558 0.000 0.752 172 L CB -0.540 40.911 42.059 -1.012 0.000 0.891 172 L HN 0.287 nan 8.230 nan 0.000 0.432 173 E N -0.347 119.756 120.200 -0.161 0.000 2.046 173 E HA -0.150 4.199 4.350 -0.000 0.000 0.190 173 E C 1.963 178.522 176.600 -0.069 0.000 0.982 173 E CA 0.995 57.380 56.400 -0.025 0.000 0.800 173 E CB -0.083 29.634 29.700 0.028 0.000 0.756 173 E HN 0.462 nan 8.360 nan 0.000 0.449 174 N N 0.390 119.042 118.700 -0.080 0.000 2.188 174 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 174 N C 1.477 176.952 175.510 -0.059 0.000 1.018 174 N CA 1.276 54.318 53.050 -0.014 0.000 0.858 174 N CB -0.298 38.244 38.487 0.091 0.000 0.989 174 N HN 0.147 nan 8.380 nan 0.000 0.426 175 G N 0.404 108.998 108.800 -0.344 0.000 3.591 175 G HA2 0.012 3.972 3.960 -0.000 0.000 0.282 175 G HA3 0.012 3.972 3.960 -0.000 0.000 0.282 175 G C 1.151 175.762 174.900 -0.481 0.000 1.238 175 G CA -0.366 44.350 45.100 -0.639 0.000 0.993 175 G HN 0.192 nan 8.290 nan 0.000 0.542 176 K N 0.715 120.968 120.400 -0.245 0.000 2.077 176 K HA -0.254 4.066 4.320 -0.000 0.000 0.213 176 K C 2.049 178.594 176.600 -0.092 0.000 1.051 176 K CA 2.008 58.217 56.287 -0.130 0.000 0.929 176 K CB -0.071 32.401 32.500 -0.046 0.000 0.715 176 K HN 0.460 nan 8.250 nan 0.000 0.451 177 E N -0.758 119.400 120.200 -0.070 0.000 2.085 177 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 177 E C 1.529 178.097 176.600 -0.053 0.000 0.994 177 E CA 1.903 58.284 56.400 -0.032 0.000 0.801 177 E CB 0.035 29.734 29.700 -0.002 0.000 0.743 177 E HN 0.327 nan 8.360 nan 0.000 0.453 178 T N 0.459 114.951 114.554 -0.103 0.000 2.814 178 T HA 0.039 4.389 4.350 -0.000 0.000 0.254 178 T C 1.787 176.372 174.700 -0.191 0.000 1.037 178 T CA 0.935 62.959 62.100 -0.127 0.000 1.143 178 T CB -0.024 68.839 68.868 -0.009 0.000 0.866 178 T HN 0.118 nan 8.240 nan 0.000 0.431 179 L N 0.515 121.587 121.223 -0.252 0.000 2.249 179 L HA 0.154 4.494 4.340 -0.000 0.000 0.207 179 L C 2.012 178.897 176.870 0.024 0.000 1.090 179 L CA 0.867 55.615 54.840 -0.153 0.000 0.802 179 L CB -0.302 41.528 42.059 -0.380 0.000 0.947 179 L HN 0.193 nan 8.230 nan 0.000 0.453 180 Q N 1.007 120.808 119.800 0.000 0.000 2.212 180 Q HA 0.090 4.430 4.340 -0.000 0.000 0.213 180 Q C 0.112 176.205 176.000 0.155 0.000 0.874 180 Q CA -0.199 55.678 55.803 0.123 0.000 0.965 180 Q CB 0.271 29.075 28.738 0.109 0.000 1.074 180 Q HN 0.432 nan 8.270 nan 0.000 0.473 181 R N 0.179 120.772 120.500 0.156 0.000 2.536 181 R HA 0.452 4.791 4.340 -0.000 0.000 0.279 181 R C -0.422 176.053 176.300 0.293 0.000 1.001 181 R CA -0.365 55.837 56.100 0.171 0.000 1.027 181 R CB 0.918 31.279 30.300 0.102 0.000 1.096 181 R HN -0.139 nan 8.270 nan 0.000 0.502 182 T N -0.685 114.025 114.554 0.259 0.000 2.792 182 T HA 0.307 4.657 4.350 -0.000 0.000 0.280 182 T C -0.919 173.962 174.700 0.303 0.000 0.990 182 T CA -1.017 61.280 62.100 0.328 0.000 0.960 182 T CB 1.500 70.520 68.868 0.254 0.000 0.939 182 T HN 0.532 nan 8.240 nan 0.000 0.439 183 D N 2.644 123.268 120.400 0.373 0.000 2.349 183 D HA 0.536 5.176 4.640 -0.000 0.000 0.232 183 D C 0.189 176.613 176.300 0.206 0.000 1.071 183 D CA -0.202 53.953 54.000 0.258 0.000 0.832 183 D CB 1.556 42.505 40.800 0.248 0.000 1.086 183 D HN 0.913 nan 8.370 nan 0.000 0.504 184 A N 4.082 126.987 122.820 0.142 0.000 2.407 184 A HA 0.444 4.763 4.320 -0.000 0.000 0.248 184 A C -2.142 175.449 177.584 0.012 0.000 1.082 184 A CA -0.960 51.110 52.037 0.056 0.000 0.785 184 A CB -0.055 18.998 19.000 0.089 0.000 1.020 184 A HN 0.314 nan 8.150 nan 0.000 0.489 185 P HA 0.126 nan 4.420 nan 0.000 0.268 185 P C -0.864 176.495 177.300 0.097 0.000 1.205 185 P CA -0.057 63.076 63.100 0.055 0.000 0.771 185 P CB 0.469 32.097 31.700 -0.120 0.000 0.858 186 K N 2.168 122.664 120.400 0.161 0.000 2.258 186 K HA 0.354 4.674 4.320 -0.000 0.000 0.284 186 K C 0.549 177.266 176.600 0.196 0.000 1.051 186 K CA -0.064 56.309 56.287 0.143 0.000 0.923 186 K CB 0.548 33.125 32.500 0.128 0.000 1.046 186 K HN 0.514 nan 8.250 nan 0.000 0.474 187 T N 0.270 114.927 114.554 0.171 0.000 2.908 187 T HA 0.649 4.999 4.350 -0.000 0.000 0.290 187 T C -0.197 174.669 174.700 0.278 0.000 1.034 187 T CA -0.783 61.438 62.100 0.202 0.000 1.010 187 T CB 1.859 70.787 68.868 0.099 0.000 1.068 187 T HN 0.757 nan 8.240 nan 0.000 0.481 188 H N 0.693 119.877 119.070 0.190 0.000 2.932 188 H HA 0.590 5.145 4.556 -0.001 0.000 0.307 188 H C -1.971 173.542 175.328 0.308 0.000 1.391 188 H CA -1.270 54.885 56.048 0.179 0.000 1.130 188 H CB 1.604 31.427 29.762 0.101 0.000 1.836 188 H HN 0.785 nan 8.280 nan 0.000 0.522 189 M N 1.990 121.778 119.600 0.313 0.000 2.464 189 M HA 0.394 4.873 4.480 -0.000 0.000 0.308 189 M C -0.953 175.657 176.300 0.515 0.000 1.127 189 M CA -0.488 55.043 55.300 0.386 0.000 0.913 189 M CB 2.278 35.179 32.600 0.501 0.000 1.689 189 M HN 0.930 nan 8.290 nan 0.000 0.445 190 T N -0.655 114.107 114.554 0.347 0.000 2.942 190 T HA 0.526 4.875 4.350 -0.000 0.000 0.289 190 T C -1.048 173.496 174.700 -0.260 0.000 1.044 190 T CA -0.647 61.531 62.100 0.131 0.000 1.023 190 T CB 1.652 70.567 68.868 0.080 0.000 1.123 190 T HN 0.766 nan 8.240 nan 0.000 0.512 191 H N 0.742 119.374 119.070 -0.729 0.000 2.840 191 H HA 0.370 4.926 4.556 -0.001 0.000 0.340 191 H C -1.569 173.317 175.328 -0.737 0.000 1.004 191 H CA -0.413 55.085 56.048 -0.917 0.000 1.288 191 H CB 1.165 30.006 29.762 -1.534 0.000 1.607 191 H HN 0.892 nan 8.280 nan 0.000 0.522 192 H N 2.363 121.101 119.070 -0.555 0.000 2.689 192 H HA 0.443 4.999 4.556 -0.001 0.000 0.346 192 H C -0.440 174.632 175.328 -0.427 0.000 1.037 192 H CA -0.603 55.239 56.048 -0.343 0.000 1.234 192 H CB 1.806 31.432 29.762 -0.228 0.000 1.572 192 H HN 0.738 nan 8.280 nan 0.000 0.524 193 A N 2.735 125.476 122.820 -0.133 0.000 2.444 193 A HA 0.180 4.500 4.320 -0.000 0.000 0.273 193 A C 1.463 178.966 177.584 -0.134 0.000 1.136 193 A CA -0.055 51.894 52.037 -0.146 0.000 0.799 193 A CB -0.267 18.705 19.000 -0.046 0.000 1.081 193 A HN 0.745 nan 8.150 nan 0.000 0.509 194 V N 1.434 121.239 119.914 -0.182 0.000 2.788 194 V HA 0.139 4.259 4.120 -0.000 0.000 0.251 194 V C 0.846 176.843 176.094 -0.162 0.000 1.068 194 V CA 1.755 63.956 62.300 -0.165 0.000 1.090 194 V CB -1.161 30.557 31.823 -0.176 0.000 0.710 194 V HN 1.119 nan 8.190 nan 0.000 0.467 195 S N 0.510 116.091 115.700 -0.199 0.000 3.121 195 S HA 0.315 4.785 4.470 -0.000 0.000 0.324 195 S C 0.444 174.962 174.600 -0.136 0.000 1.192 195 S CA 0.161 58.253 58.200 -0.180 0.000 0.937 195 S CB 0.936 63.971 63.200 -0.274 0.000 1.336 195 S HN 0.465 nan 8.310 nan 0.000 0.664 196 D N 0.288 120.642 120.400 -0.077 0.000 2.355 196 D HA -0.082 4.558 4.640 -0.000 0.000 0.218 196 D C 1.007 177.331 176.300 0.041 0.000 1.004 196 D CA 0.829 54.828 54.000 -0.002 0.000 0.880 196 D CB -0.539 40.288 40.800 0.044 0.000 0.911 196 D HN 0.862 nan 8.370 nan 0.000 0.528 197 H N -1.430 117.628 119.070 -0.020 0.000 2.923 197 H HA 0.490 5.045 4.556 -0.001 0.000 0.268 197 H C -0.462 174.844 175.328 -0.036 0.000 1.148 197 H CA -0.426 55.611 56.048 -0.018 0.000 1.146 197 H CB 0.708 30.462 29.762 -0.013 0.000 1.607 197 H HN 0.010 nan 8.280 nan 0.000 0.566 198 E N 0.559 120.596 120.200 -0.272 0.000 2.390 198 E HA 0.726 5.075 4.350 -0.000 0.000 0.277 198 E C -1.547 174.904 176.600 -0.247 0.000 0.939 198 E CA -0.948 55.313 56.400 -0.231 0.000 0.769 198 E CB 2.924 32.451 29.700 -0.288 0.000 1.251 198 E HN 0.391 nan 8.360 nan 0.000 0.450 199 A N 0.893 123.537 122.820 -0.293 0.000 2.587 199 A HA 0.680 4.999 4.320 -0.000 0.000 0.293 199 A C -1.034 176.257 177.584 -0.487 0.000 1.087 199 A CA -0.663 51.111 52.037 -0.438 0.000 0.692 199 A CB 1.944 20.554 19.000 -0.649 0.000 1.291 199 A HN 0.388 nan 8.150 nan 0.000 0.407 200 T N 2.094 116.345 114.554 -0.505 0.000 2.744 200 T HA 0.508 4.858 4.350 -0.000 0.000 0.291 200 T C -0.318 174.057 174.700 -0.541 0.000 0.957 200 T CA 0.048 61.882 62.100 -0.444 0.000 1.002 200 T CB 0.095 68.789 68.868 -0.290 0.000 0.919 200 T HN 0.403 nan 8.240 nan 0.000 0.468 201 L N 3.995 124.890 121.223 -0.547 0.000 2.272 201 L HA 0.533 4.872 4.340 -0.000 0.000 0.289 201 L C 0.473 177.223 176.870 -0.199 0.000 1.032 201 L CA -0.663 53.925 54.840 -0.421 0.000 0.810 201 L CB 1.165 42.893 42.059 -0.551 0.000 1.205 201 L HN 0.425 nan 8.230 nan 0.000 0.422 202 R N 3.064 123.551 120.500 -0.022 0.000 2.387 202 R HA 0.417 4.757 4.340 -0.000 0.000 0.314 202 R C -1.239 175.176 176.300 0.190 0.000 0.958 202 R CA -0.439 55.673 56.100 0.019 0.000 0.846 202 R CB 1.629 31.743 30.300 -0.309 0.000 1.147 202 R HN 0.667 nan 8.270 nan 0.000 0.447 203 c N 6.359 125.124 118.600 0.275 0.000 2.295 203 c HA 0.561 5.130 4.570 -0.000 0.000 0.331 203 c C -1.066 173.021 174.090 -0.005 0.000 1.280 203 c CA -0.607 55.790 56.329 0.114 0.000 1.746 203 c CB -0.429 41.986 42.510 -0.159 0.000 2.328 203 c HN 0.909 nan 8.230 nan 0.000 0.521 204 W N 4.170 125.426 121.300 -0.074 0.000 2.573 204 W HA 0.633 5.293 4.660 -0.001 0.000 0.326 204 W C -0.111 176.437 176.519 0.047 0.000 1.049 204 W CA -0.367 56.968 57.345 -0.018 0.000 1.220 204 W CB 1.683 30.956 29.460 -0.312 0.000 1.373 204 W HN 0.915 nan 8.180 nan 0.000 0.507 205 A N 4.611 127.698 122.820 0.445 0.000 2.335 205 A HA 0.875 5.194 4.320 -0.000 0.000 0.304 205 A C -1.439 176.523 177.584 0.629 0.000 1.118 205 A CA -0.544 51.716 52.037 0.371 0.000 0.757 205 A CB 0.627 19.684 19.000 0.095 0.000 1.188 205 A HN 0.680 nan 8.150 nan 0.000 0.460 206 L N 1.145 122.686 121.223 0.530 0.000 2.350 206 L HA 0.638 4.978 4.340 -0.000 0.000 0.260 206 L C 0.998 178.054 176.870 0.308 0.000 1.015 206 L CA -0.774 54.311 54.840 0.408 0.000 0.821 206 L CB 2.036 44.264 42.059 0.281 0.000 1.370 206 L HN 0.906 nan 8.230 nan 0.000 0.416 207 S N 1.037 116.801 115.700 0.107 0.000 3.635 207 S HA -0.205 4.264 4.470 -0.000 0.000 0.328 207 S C -0.285 174.385 174.600 0.116 0.000 1.135 207 S CA 0.812 59.045 58.200 0.054 0.000 0.942 207 S CB -1.212 62.033 63.200 0.074 0.000 0.930 207 S HN 0.497 nan 8.310 nan 0.000 0.512 208 F N -0.299 119.722 119.950 0.119 0.000 2.440 208 F HA 0.834 5.361 4.527 -0.001 0.000 0.328 208 F C -0.536 175.461 175.800 0.328 0.000 1.070 208 F CA -1.377 56.662 58.000 0.064 0.000 1.011 208 F CB 0.619 39.467 39.000 -0.254 0.000 1.226 208 F HN 0.131 nan 8.300 nan 0.000 0.491 209 Y N 2.756 123.314 120.300 0.429 0.000 2.482 209 Y HA 0.470 5.020 4.550 -0.001 0.000 0.334 209 Y C -2.891 173.325 175.900 0.525 0.000 1.091 209 Y CA -2.403 55.980 58.100 0.471 0.000 1.027 209 Y CB 2.349 40.993 38.460 0.307 0.000 1.306 209 Y HN 0.520 nan 8.280 nan 0.000 0.446 210 P HA 0.163 nan 4.420 nan 0.000 0.286 210 P C -0.120 177.137 177.300 -0.072 0.000 1.293 210 P CA 0.501 63.190 63.100 -0.686 0.000 0.770 210 P CB 0.904 32.270 31.700 -0.557 0.000 1.206 211 A N -0.864 121.703 122.820 -0.423 0.000 2.014 211 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 211 A C 1.148 178.712 177.584 -0.033 0.000 1.163 211 A CA 1.007 52.725 52.037 -0.531 0.000 0.652 211 A CB -1.131 17.131 19.000 -1.229 0.000 0.808 211 A HN 0.606 nan 8.150 nan 0.000 0.449 212 E N -0.094 120.039 120.200 -0.113 0.000 2.480 212 E HA 0.368 4.718 4.350 -0.000 0.000 0.258 212 E C -0.542 176.032 176.600 -0.043 0.000 0.984 212 E CA 0.479 56.819 56.400 -0.099 0.000 0.930 212 E CB -0.024 29.579 29.700 -0.163 0.000 0.936 212 E HN 0.413 nan 8.360 nan 0.000 0.466 213 I N 2.932 123.469 120.570 -0.055 0.000 2.882 213 I HA 0.328 4.498 4.170 -0.000 0.000 0.298 213 I C -1.426 174.634 176.117 -0.095 0.000 1.462 213 I CA -0.321 60.921 61.300 -0.097 0.000 1.000 213 I CB 2.239 40.059 38.000 -0.300 0.000 1.340 213 I HN 0.496 nan 8.210 nan 0.000 0.462 214 T N 6.579 121.076 114.554 -0.095 0.000 2.841 214 T HA 0.645 4.995 4.350 -0.000 0.000 0.285 214 T C -1.094 173.559 174.700 -0.079 0.000 0.991 214 T CA -0.376 61.679 62.100 -0.074 0.000 0.966 214 T CB 1.472 70.306 68.868 -0.057 0.000 0.962 214 T HN 0.246 nan 8.240 nan 0.000 0.438 215 L N 3.948 125.128 121.223 -0.071 0.000 2.372 215 L HA 0.674 5.013 4.340 -0.000 0.000 0.274 215 L C 0.212 177.048 176.870 -0.057 0.000 0.988 215 L CA -0.141 54.648 54.840 -0.086 0.000 0.833 215 L CB 1.799 43.809 42.059 -0.082 0.000 1.236 215 L HN 0.918 nan 8.230 nan 0.000 0.410 216 T N -1.279 113.235 114.554 -0.066 0.000 2.903 216 T HA 0.642 4.992 4.350 -0.000 0.000 0.299 216 T C -1.122 173.583 174.700 0.007 0.000 1.093 216 T CA -0.740 61.370 62.100 0.017 0.000 1.002 216 T CB 1.151 70.037 68.868 0.030 0.000 1.127 216 T HN 0.308 nan 8.240 nan 0.000 0.488 217 W N 0.880 122.271 121.300 0.151 0.000 2.573 217 W HA 0.616 5.276 4.660 -0.000 0.000 0.326 217 W C 0.128 176.761 176.519 0.190 0.000 1.049 217 W CA -0.581 56.892 57.345 0.213 0.000 1.220 217 W CB 1.966 31.549 29.460 0.206 0.000 1.373 217 W HN 0.677 nan 8.180 nan 0.000 0.507 218 Q N 2.085 122.195 119.800 0.517 0.000 2.348 218 Q HA 0.547 4.886 4.340 -0.000 0.000 0.271 218 Q C -0.748 175.363 176.000 0.185 0.000 1.067 218 Q CA -1.310 54.660 55.803 0.279 0.000 0.839 218 Q CB 2.851 31.699 28.738 0.184 0.000 1.354 218 Q HN 0.356 nan 8.270 nan 0.000 0.447 219 R N 1.549 122.019 120.500 -0.051 0.000 2.409 219 R HA 0.165 4.505 4.340 -0.000 0.000 0.313 219 R C -1.097 175.104 176.300 -0.166 0.000 0.953 219 R CA -0.191 55.698 56.100 -0.353 0.000 0.849 219 R CB 0.622 30.564 30.300 -0.597 0.000 1.171 219 R HN 0.650 nan 8.270 nan 0.000 0.458 220 D N 3.575 123.906 120.400 -0.115 0.000 2.811 220 D HA -0.191 4.449 4.640 -0.000 0.000 0.231 220 D C 0.750 177.044 176.300 -0.010 0.000 1.157 220 D CA 1.996 55.970 54.000 -0.043 0.000 0.716 220 D CB -1.073 39.696 40.800 -0.051 0.000 1.077 220 D HN 1.071 nan 8.370 nan 0.000 0.428 221 G N -0.686 108.125 108.800 0.018 0.000 2.179 221 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 221 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 221 G C 0.003 174.897 174.900 -0.009 0.000 0.977 221 G CA 0.412 45.522 45.100 0.016 0.000 0.641 221 G HN 0.491 nan 8.290 nan 0.000 0.533 222 E N 1.029 121.223 120.200 -0.010 0.000 2.156 222 E HA 0.309 4.659 4.350 -0.000 0.000 0.279 222 E C -0.632 175.976 176.600 0.014 0.000 0.965 222 E CA -0.803 55.592 56.400 -0.009 0.000 0.789 222 E CB 1.040 30.730 29.700 -0.017 0.000 1.098 222 E HN 0.221 nan 8.360 nan 0.000 0.397 223 D N 2.551 122.959 120.400 0.013 0.000 2.458 223 D HA -0.047 4.593 4.640 -0.000 0.000 0.243 223 D C 0.104 176.445 176.300 0.068 0.000 1.146 223 D CA 0.589 54.614 54.000 0.041 0.000 0.877 223 D CB 0.869 41.679 40.800 0.017 0.000 1.176 223 D HN 0.326 nan 8.370 nan 0.000 0.461 224 Q N 1.976 121.851 119.800 0.125 0.000 2.225 224 Q HA 0.066 4.405 4.340 -0.000 0.000 0.259 224 Q C 1.282 177.353 176.000 0.119 0.000 0.872 224 Q CA -0.067 55.816 55.803 0.133 0.000 1.042 224 Q CB 0.398 29.260 28.738 0.207 0.000 1.142 224 Q HN 0.471 nan 8.270 nan 0.000 0.463 225 T N 0.517 115.123 114.554 0.087 0.000 2.635 225 T HA -0.227 4.122 4.350 -0.000 0.000 0.267 225 T C 1.704 176.437 174.700 0.054 0.000 1.040 225 T CA 1.302 63.443 62.100 0.068 0.000 1.156 225 T CB 0.025 68.917 68.868 0.040 0.000 0.863 225 T HN 0.337 nan 8.240 nan 0.000 0.430 226 Q N 1.131 120.956 119.800 0.042 0.000 2.234 226 Q HA -0.111 4.229 4.340 -0.000 0.000 0.206 226 Q C 1.033 177.054 176.000 0.034 0.000 0.980 226 Q CA 1.113 56.935 55.803 0.032 0.000 0.869 226 Q CB -0.214 28.540 28.738 0.026 0.000 0.912 226 Q HN 0.650 nan 8.270 nan 0.000 0.436 227 D N 0.400 120.830 120.400 0.048 0.000 2.462 227 D HA 0.104 4.744 4.640 -0.000 0.000 0.221 227 D C -0.345 175.976 176.300 0.034 0.000 1.173 227 D CA 0.115 54.138 54.000 0.038 0.000 0.831 227 D CB 0.853 41.679 40.800 0.043 0.000 1.001 227 D HN 0.014 nan 8.370 nan 0.000 0.499 228 T N 0.901 115.493 114.554 0.065 0.000 2.795 228 T HA 0.201 4.551 4.350 -0.000 0.000 0.282 228 T C 0.026 174.770 174.700 0.074 0.000 0.980 228 T CA -0.536 61.620 62.100 0.093 0.000 1.012 228 T CB 2.554 71.543 68.868 0.203 0.000 0.936 228 T HN -0.017 nan 8.240 nan 0.000 0.457 229 E N 2.778 123.032 120.200 0.090 0.000 2.194 229 E HA 0.411 4.760 4.350 -0.000 0.000 0.284 229 E C -1.232 175.389 176.600 0.035 0.000 1.035 229 E CA -0.697 55.749 56.400 0.076 0.000 0.836 229 E CB 0.452 30.246 29.700 0.156 0.000 1.070 229 E HN 0.298 nan 8.360 nan 0.000 0.401 230 L N 6.572 127.733 121.223 -0.105 0.000 2.349 230 L HA 0.352 4.691 4.340 -0.000 0.000 0.278 230 L C -0.940 175.698 176.870 -0.388 0.000 0.996 230 L CA -0.897 53.823 54.840 -0.201 0.000 0.825 230 L CB 1.622 43.629 42.059 -0.087 0.000 1.243 230 L HN 0.475 nan 8.230 nan 0.000 0.412 231 V N 1.522 121.020 119.914 -0.693 0.000 2.863 231 V HA 0.522 4.642 4.120 -0.000 0.000 0.307 231 V C 0.286 176.171 176.094 -0.348 0.000 1.061 231 V CA -0.886 61.039 62.300 -0.625 0.000 1.024 231 V CB 1.317 32.551 31.823 -0.982 0.000 1.049 231 V HN 0.910 nan 8.190 nan 0.000 0.471 232 E N 1.764 121.827 120.200 -0.229 0.000 2.465 232 E HA 0.058 4.408 4.350 -0.000 0.000 0.260 232 E C -0.046 176.503 176.600 -0.084 0.000 0.980 232 E CA -0.273 56.050 56.400 -0.128 0.000 0.927 232 E CB 0.452 30.097 29.700 -0.092 0.000 0.934 232 E HN 0.873 nan 8.360 nan 0.000 0.459 233 T N 5.662 120.202 114.554 -0.024 0.000 2.905 233 T HA 0.006 4.356 4.350 -0.000 0.000 0.299 233 T C 0.099 174.864 174.700 0.108 0.000 1.024 233 T CA 0.353 62.500 62.100 0.079 0.000 1.151 233 T CB 0.028 68.948 68.868 0.087 0.000 0.987 233 T HN 0.500 nan 8.240 nan 0.000 0.535 234 R N 2.949 123.560 120.500 0.185 0.000 2.686 234 R HA 0.537 4.877 4.340 -0.000 0.000 0.283 234 R C -3.315 173.117 176.300 0.219 0.000 0.978 234 R CA -2.507 53.696 56.100 0.173 0.000 0.897 234 R CB 1.460 31.818 30.300 0.097 0.000 1.192 234 R HN 0.267 nan 8.270 nan 0.000 0.457 235 P HA 0.054 nan 4.420 nan 0.000 0.271 235 P C 0.126 177.342 177.300 -0.139 0.000 1.220 235 P CA -0.031 62.982 63.100 -0.146 0.000 0.768 235 P CB 1.520 33.163 31.700 -0.094 0.000 0.848 236 A N 3.411 126.090 122.820 -0.236 0.000 2.066 236 A HA 0.230 4.550 4.320 -0.000 0.000 0.218 236 A C 1.747 179.262 177.584 -0.115 0.000 1.157 236 A CA 1.455 53.416 52.037 -0.128 0.000 0.670 236 A CB -1.239 17.684 19.000 -0.128 0.000 0.804 236 A HN 0.700 nan 8.150 nan 0.000 0.453 237 G N -0.069 108.634 108.800 -0.161 0.000 2.213 237 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.236 237 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.236 237 G C 0.368 175.199 174.900 -0.114 0.000 0.991 237 G CA 0.790 45.820 45.100 -0.116 0.000 0.629 237 G HN 0.840 nan 8.290 nan 0.000 0.517 238 D N -0.057 120.265 120.400 -0.131 0.000 2.424 238 D HA 0.448 5.088 4.640 -0.000 0.000 0.220 238 D C 1.649 177.874 176.300 -0.125 0.000 1.150 238 D CA 0.458 54.395 54.000 -0.105 0.000 0.831 238 D CB -0.268 40.484 40.800 -0.081 0.000 0.981 238 D HN 1.596 nan 8.370 nan 0.000 0.500 239 G N -0.029 108.661 108.800 -0.183 0.000 2.176 239 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.232 239 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.232 239 G C 0.463 175.232 174.900 -0.218 0.000 0.986 239 G CA 0.366 45.363 45.100 -0.172 0.000 0.643 239 G HN 0.808 nan 8.290 nan 0.000 0.522 240 T N -1.606 112.759 114.554 -0.315 0.000 2.938 240 T HA 0.835 5.185 4.350 -0.000 0.000 0.285 240 T C -0.233 174.017 174.700 -0.750 0.000 1.028 240 T CA -0.877 61.042 62.100 -0.302 0.000 1.005 240 T CB 2.282 71.073 68.868 -0.128 0.000 1.157 240 T HN 0.418 nan 8.240 nan 0.000 0.550 241 F N -0.274 119.409 119.950 -0.445 0.000 2.598 241 F HA 0.650 5.177 4.527 -0.000 0.000 0.327 241 F C 0.360 175.604 175.800 -0.927 0.000 1.057 241 F CA -0.983 56.621 58.000 -0.659 0.000 0.957 241 F CB 2.260 40.865 39.000 -0.658 0.000 1.278 241 F HN 0.569 nan 8.300 nan 0.000 0.484 242 Q N 0.898 120.598 119.800 -0.166 0.000 2.421 242 Q HA 0.639 4.978 4.340 -0.000 0.000 0.280 242 Q C -1.470 174.779 176.000 0.414 0.000 1.085 242 Q CA -1.313 54.623 55.803 0.222 0.000 0.807 242 Q CB 3.822 32.735 28.738 0.292 0.000 1.405 242 Q HN 0.540 nan 8.270 nan 0.000 0.419 243 K N 1.384 122.090 120.400 0.509 0.000 2.578 243 K HA 0.470 4.789 4.320 -0.000 0.000 0.269 243 K C -1.972 174.728 176.600 0.167 0.000 0.941 243 K CA -0.604 55.824 56.287 0.236 0.000 0.847 243 K CB 1.906 34.547 32.500 0.234 0.000 1.397 243 K HN 0.746 nan 8.250 nan 0.000 0.422 244 W N 1.047 122.247 121.300 -0.166 0.000 3.031 244 W HA 0.828 5.488 4.660 -0.000 0.000 0.337 244 W C -1.818 174.586 176.519 -0.191 0.000 1.187 244 W CA -1.112 56.015 57.345 -0.364 0.000 1.166 244 W CB 1.362 30.222 29.460 -0.999 0.000 1.437 244 W HN 0.665 nan 8.180 nan 0.000 0.551 245 A N 1.424 124.432 122.820 0.314 0.000 2.374 245 A HA 0.871 5.191 4.320 -0.000 0.000 0.305 245 A C -1.297 176.689 177.584 0.670 0.000 1.053 245 A CA -0.565 51.716 52.037 0.406 0.000 0.726 245 A CB 1.294 20.461 19.000 0.279 0.000 1.229 245 A HN 1.234 nan 8.150 nan 0.000 0.431 246 A N 1.246 124.380 122.820 0.522 0.000 2.401 246 A HA 0.863 5.182 4.320 -0.000 0.000 0.310 246 A C -0.405 177.086 177.584 -0.154 0.000 1.075 246 A CA -0.212 51.932 52.037 0.179 0.000 0.746 246 A CB 1.454 20.488 19.000 0.056 0.000 1.277 246 A HN 2.171 nan 8.150 nan 0.000 0.425 247 V N -0.800 118.771 119.914 -0.572 0.000 2.962 247 V HA 0.827 4.947 4.120 -0.000 0.000 0.313 247 V C -0.529 175.243 176.094 -0.536 0.000 1.099 247 V CA -0.873 61.071 62.300 -0.593 0.000 0.971 247 V CB 1.410 32.703 31.823 -0.883 0.000 1.028 247 V HN 0.675 nan 8.190 nan 0.000 0.430 248 V N 3.247 122.933 119.914 -0.380 0.000 2.383 248 V HA 0.517 4.636 4.120 -0.000 0.000 0.275 248 V C -0.058 175.815 176.094 -0.368 0.000 1.036 248 V CA -0.310 61.791 62.300 -0.332 0.000 0.889 248 V CB 1.365 33.069 31.823 -0.199 0.000 0.985 248 V HN 0.744 nan 8.190 nan 0.000 0.459 249 V N 7.803 127.465 119.914 -0.421 0.000 2.448 249 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 249 V C -2.371 173.622 176.094 -0.168 0.000 1.025 249 V CA -2.116 59.938 62.300 -0.410 0.000 0.859 249 V CB 2.138 33.589 31.823 -0.621 0.000 0.988 249 V HN 0.719 nan 8.190 nan 0.000 0.431 250 P HA 0.152 nan 4.420 nan 0.000 0.268 250 P C -0.151 177.172 177.300 0.038 0.000 1.205 250 P CA 0.149 63.270 63.100 0.034 0.000 0.771 250 P CB 0.460 32.209 31.700 0.082 0.000 0.858 251 S N 1.838 117.566 115.700 0.048 0.000 2.560 251 S HA 0.346 4.816 4.470 -0.000 0.000 0.284 251 S C 1.555 176.200 174.600 0.074 0.000 1.327 251 S CA 1.117 59.350 58.200 0.055 0.000 1.055 251 S CB -0.350 62.885 63.200 0.058 0.000 0.868 251 S HN 0.897 nan 8.310 nan 0.000 0.506 252 G N 2.366 111.215 108.800 0.083 0.000 2.199 252 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.254 252 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.254 252 G C 0.392 175.358 174.900 0.109 0.000 0.982 252 G CA 0.320 45.473 45.100 0.088 0.000 0.632 252 G HN 0.665 nan 8.290 nan 0.000 0.529 253 Q N -0.482 119.396 119.800 0.131 0.000 2.219 253 Q HA 0.281 4.620 4.340 -0.000 0.000 0.209 253 Q C 1.744 177.915 176.000 0.284 0.000 0.854 253 Q CA 0.206 56.124 55.803 0.192 0.000 0.960 253 Q CB 0.338 29.216 28.738 0.233 0.000 1.116 253 Q HN 0.550 nan 8.270 nan 0.000 0.500 254 E N 1.627 121.959 120.200 0.220 0.000 2.130 254 E HA -0.246 4.103 4.350 -0.000 0.000 0.196 254 E C 1.966 178.781 176.600 0.359 0.000 0.998 254 E CA 1.416 57.974 56.400 0.263 0.000 0.806 254 E CB 0.038 29.897 29.700 0.264 0.000 0.738 254 E HN 0.346 nan 8.360 nan 0.000 0.459 255 Q N 0.693 120.658 119.800 0.274 0.000 2.436 255 Q HA -0.111 4.229 4.340 -0.000 0.000 0.209 255 Q C 1.413 177.536 176.000 0.204 0.000 0.965 255 Q CA 1.030 56.968 55.803 0.225 0.000 0.910 255 Q CB -0.092 28.735 28.738 0.148 0.000 0.980 255 Q HN 0.284 nan 8.270 nan 0.000 0.491 256 R N -0.558 120.069 120.500 0.212 0.000 2.235 256 R HA 0.058 4.398 4.340 -0.000 0.000 0.213 256 R C -0.012 176.292 176.300 0.008 0.000 1.059 256 R CA 0.435 56.567 56.100 0.053 0.000 0.997 256 R CB 0.070 30.317 30.300 -0.089 0.000 0.884 256 R HN 0.207 nan 8.270 nan 0.000 0.462 257 Y N 0.375 120.790 120.300 0.191 0.000 2.361 257 Y HA 0.230 4.779 4.550 -0.001 0.000 0.332 257 Y C 0.511 176.657 175.900 0.410 0.000 1.101 257 Y CA -0.627 57.653 58.100 0.300 0.000 1.137 257 Y CB 1.851 40.444 38.460 0.221 0.000 1.207 257 Y HN -0.122 nan 8.280 nan 0.000 0.463 258 T N -0.861 114.045 114.554 0.586 0.000 2.916 258 T HA 0.466 4.816 4.350 -0.000 0.000 0.298 258 T C -1.076 173.616 174.700 -0.013 0.000 1.031 258 T CA -0.864 61.383 62.100 0.245 0.000 0.993 258 T CB 1.009 69.920 68.868 0.073 0.000 1.045 258 T HN 0.789 nan 8.240 nan 0.000 0.454 259 c N 4.030 122.286 118.600 -0.573 0.000 2.341 259 c HA 0.652 5.222 4.570 -0.000 0.000 0.338 259 c C -0.475 173.215 174.090 -0.666 0.000 1.257 259 c CA -0.313 55.444 56.329 -0.953 0.000 1.883 259 c CB -0.507 41.208 42.510 -1.326 0.000 2.334 259 c HN 1.011 nan 8.230 nan 0.000 0.524 260 H N 3.994 122.873 119.070 -0.319 0.000 2.529 260 H HA 0.540 5.096 4.556 -0.001 0.000 0.348 260 H C -0.972 174.259 175.328 -0.163 0.000 1.079 260 H CA -0.326 55.620 56.048 -0.172 0.000 1.198 260 H CB 1.934 31.635 29.762 -0.103 0.000 1.521 260 H HN 0.526 nan 8.280 nan 0.000 0.514 261 V N 4.155 124.045 119.914 -0.041 0.000 2.444 261 V HA 0.226 4.346 4.120 -0.000 0.000 0.294 261 V C -0.347 175.730 176.094 -0.030 0.000 1.022 261 V CA -0.793 61.468 62.300 -0.065 0.000 0.850 261 V CB 1.832 33.602 31.823 -0.089 0.000 0.992 261 V HN 0.715 nan 8.190 nan 0.000 0.426 262 Q N 4.048 123.827 119.800 -0.035 0.000 2.333 262 Q HA 0.660 5.000 4.340 -0.000 0.000 0.267 262 Q C -1.009 174.989 176.000 -0.003 0.000 1.012 262 Q CA -0.622 55.170 55.803 -0.018 0.000 0.824 262 Q CB 2.666 31.385 28.738 -0.031 0.000 1.290 262 Q HN 0.815 nan 8.270 nan 0.000 0.449 263 H N 1.125 120.139 119.070 -0.093 0.000 3.112 263 H HA 0.013 4.569 4.556 -0.000 0.000 0.347 263 H C -0.257 175.046 175.328 -0.041 0.000 1.188 263 H CA -0.156 55.833 56.048 -0.099 0.000 1.240 263 H CB 1.752 31.428 29.762 -0.144 0.000 1.920 263 H HN 0.931 nan 8.280 nan 0.000 0.535 264 E N 2.002 121.933 120.200 -0.449 0.000 2.338 264 E HA -0.020 4.330 4.350 -0.000 0.000 0.197 264 E C 1.397 178.009 176.600 0.021 0.000 1.007 264 E CA 0.996 57.291 56.400 -0.176 0.000 0.849 264 E CB -0.029 29.547 29.700 -0.208 0.000 0.774 264 E HN 0.648 nan 8.360 nan 0.000 0.506 265 G N 1.266 110.219 108.800 0.254 0.000 2.509 265 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.218 265 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.218 265 G C 0.640 175.655 174.900 0.192 0.000 1.124 265 G CA 0.050 45.337 45.100 0.311 0.000 0.776 265 G HN 0.125 nan 8.290 nan 0.000 0.547 266 L N 1.342 122.665 121.223 0.167 0.000 2.292 266 L HA 0.250 4.589 4.340 -0.000 0.000 0.284 266 L C -0.806 176.100 176.870 0.062 0.000 1.065 266 L CA -1.792 53.105 54.840 0.094 0.000 0.806 266 L CB 1.814 43.918 42.059 0.075 0.000 1.175 266 L HN -0.044 nan 8.230 nan 0.000 0.431 267 P HA -0.088 nan 4.420 nan 0.000 0.218 267 P C -0.252 177.063 177.300 0.025 0.000 1.149 267 P CA 1.299 64.419 63.100 0.034 0.000 0.817 267 P CB 0.362 32.080 31.700 0.031 0.000 0.785 268 K N -0.375 120.040 120.400 0.025 0.000 2.502 268 K HA 0.418 4.738 4.320 -0.000 0.000 0.257 268 K C -2.780 173.832 176.600 0.020 0.000 0.938 268 K CA -2.329 53.970 56.287 0.019 0.000 0.819 268 K CB 2.079 34.589 32.500 0.017 0.000 1.333 268 K HN -0.147 nan 8.250 nan 0.000 0.434 269 P HA 0.079 nan 4.420 nan 0.000 0.269 269 P C -0.756 176.554 177.300 0.016 0.000 1.209 269 P CA -0.088 63.024 63.100 0.021 0.000 0.776 269 P CB 0.603 32.321 31.700 0.030 0.000 0.876 270 L N 1.729 122.951 121.223 -0.003 0.000 2.325 270 L HA 0.403 4.742 4.340 -0.000 0.000 0.279 270 L C 0.676 177.495 176.870 -0.086 0.000 1.054 270 L CA -0.278 54.542 54.840 -0.033 0.000 0.804 270 L CB 1.229 43.263 42.059 -0.042 0.000 1.200 270 L HN 0.293 nan 8.230 nan 0.000 0.436 271 T N 4.142 118.624 114.554 -0.119 0.000 2.786 271 T HA 0.630 4.979 4.350 -0.000 0.000 0.283 271 T C -0.340 174.238 174.700 -0.202 0.000 0.992 271 T CA -0.426 61.510 62.100 -0.273 0.000 0.954 271 T CB 0.895 69.643 68.868 -0.199 0.000 0.934 271 T HN 0.257 nan 8.240 nan 0.000 0.440 272 L N 2.983 124.056 121.223 -0.250 0.000 2.346 272 L HA 0.739 5.079 4.340 -0.000 0.000 0.274 272 L C 0.106 176.948 176.870 -0.048 0.000 1.007 272 L CA -1.047 53.721 54.840 -0.119 0.000 0.818 272 L CB 2.083 44.082 42.059 -0.101 0.000 1.284 272 L HN 0.377 nan 8.230 nan 0.000 0.424 273 R N 1.422 121.955 120.500 0.055 0.000 2.725 273 R HA 0.287 4.627 4.340 -0.000 0.000 0.277 273 R C -1.579 174.856 176.300 0.225 0.000 0.987 273 R CA -0.669 55.538 56.100 0.177 0.000 0.901 273 R CB 2.248 32.620 30.300 0.120 0.000 1.207 273 R HN 0.707 nan 8.270 nan 0.000 0.463 274 W N 5.363 126.769 121.300 0.176 0.000 2.485 274 W HA 0.230 4.889 4.660 -0.001 0.000 0.315 274 W C -0.789 175.777 176.519 0.078 0.000 1.304 274 W CA 0.526 57.945 57.345 0.124 0.000 1.345 274 W CB 0.675 30.220 29.460 0.141 0.000 1.368 274 W HN 0.701 nan 8.180 nan 0.000 0.497 275 E N 0.000 120.014 120.200 -0.310 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.295 56.400 -0.175 0.000 0.976 275 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440