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 1bd2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 1 G C 0.000 174.762 174.900 -0.230 0.000 0.946 1 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 2 S N 0.068 115.647 115.700 -0.201 0.000 2.572 2 S HA 0.483 4.955 4.470 0.004 0.000 0.267 2 S C -0.221 174.124 174.600 -0.423 0.000 1.361 2 S CA 0.107 58.199 58.200 -0.180 0.000 1.009 2 S CB 0.220 63.363 63.200 -0.095 0.000 0.888 2 S HN 0.576 nan 8.310 nan 0.000 0.553 3 H N -0.587 118.497 119.070 0.025 0.000 3.017 3 H HA 0.619 5.178 4.556 0.005 0.000 0.346 3 H C -0.858 174.454 175.328 -0.026 0.000 1.286 3 H CA -0.667 55.364 56.048 -0.027 0.000 1.120 3 H CB 1.763 31.446 29.762 -0.132 0.000 1.860 3 H HN 0.725 nan 8.280 nan 0.000 0.542 4 S N 0.688 116.471 115.700 0.137 0.000 2.547 4 S HA 0.566 5.039 4.470 0.004 0.000 0.270 4 S C -0.944 173.718 174.600 0.104 0.000 1.150 4 S CA -0.971 57.286 58.200 0.095 0.000 0.850 4 S CB 2.569 65.801 63.200 0.054 0.000 1.118 4 S HN 0.572 nan 8.310 nan 0.000 0.461 5 M N 2.214 121.895 119.600 0.134 0.000 2.326 5 M HA 0.693 5.176 4.480 0.004 0.000 0.306 5 M C -1.748 174.656 176.300 0.172 0.000 1.054 5 M CA -0.352 55.050 55.300 0.169 0.000 0.922 5 M CB 1.472 34.215 32.600 0.238 0.000 1.632 5 M HN 0.804 nan 8.290 nan 0.000 0.436 6 R N 3.612 124.192 120.500 0.134 0.000 2.651 6 R HA 0.467 4.809 4.340 0.004 0.000 0.278 6 R C -2.135 174.086 176.300 -0.131 0.000 1.010 6 R CA -0.602 55.511 56.100 0.022 0.000 0.896 6 R CB 1.604 31.911 30.300 0.012 0.000 1.211 6 R HN 0.732 nan 8.270 nan 0.000 0.456 7 Y N 1.281 121.363 120.300 -0.363 0.000 2.393 7 Y HA 0.556 5.109 4.550 0.004 0.000 0.341 7 Y C -0.398 174.905 175.900 -0.995 0.000 0.988 7 Y CA -0.683 57.062 58.100 -0.591 0.000 1.078 7 Y CB 1.702 39.693 38.460 -0.781 0.000 1.203 7 Y HN 0.358 nan 8.280 nan 0.000 0.453 8 F N 3.556 123.141 119.950 -0.608 0.000 2.507 8 F HA 0.558 5.088 4.527 0.004 0.000 0.328 8 F C -1.211 174.164 175.800 -0.708 0.000 1.136 8 F CA -1.312 56.420 58.000 -0.445 0.000 0.930 8 F CB 0.924 39.840 39.000 -0.139 0.000 1.166 8 F HN 0.197 nan 8.300 nan 0.000 0.436 9 F N 0.779 120.807 119.950 0.131 0.000 2.482 9 F HA 0.704 5.233 4.527 0.004 0.000 0.331 9 F C -0.013 175.825 175.800 0.064 0.000 1.115 9 F CA -0.915 57.089 58.000 0.006 0.000 0.955 9 F CB 2.232 41.294 39.000 0.103 0.000 1.136 9 F HN 0.229 nan 8.300 nan 0.000 0.452 10 T N 1.351 115.956 114.554 0.085 0.000 2.841 10 T HA 0.574 4.926 4.350 0.004 0.000 0.285 10 T C -0.854 173.967 174.700 0.203 0.000 0.991 10 T CA -0.930 61.257 62.100 0.144 0.000 0.966 10 T CB 1.491 70.394 68.868 0.058 0.000 0.962 10 T HN 0.474 nan 8.240 nan 0.000 0.438 11 S N 2.098 117.995 115.700 0.328 0.000 2.647 11 S HA 0.593 5.066 4.470 0.004 0.000 0.300 11 S C -0.496 174.260 174.600 0.261 0.000 1.129 11 S CA -0.751 57.673 58.200 0.373 0.000 1.029 11 S CB 1.391 64.899 63.200 0.514 0.000 1.007 11 S HN 0.538 nan 8.310 nan 0.000 0.484 12 V N 3.296 123.333 119.914 0.204 0.000 2.409 12 V HA 0.469 4.592 4.120 0.004 0.000 0.291 12 V C 0.423 176.609 176.094 0.153 0.000 1.020 12 V CA -0.895 61.501 62.300 0.159 0.000 0.848 12 V CB 1.579 33.465 31.823 0.105 0.000 0.990 12 V HN 0.984 nan 8.190 nan 0.000 0.430 13 S N 5.069 120.868 115.700 0.165 0.000 2.572 13 S HA 0.404 4.877 4.470 0.004 0.000 0.279 13 S C 0.134 174.800 174.600 0.110 0.000 1.341 13 S CA -0.521 57.765 58.200 0.144 0.000 1.043 13 S CB 0.600 63.900 63.200 0.167 0.000 0.887 13 S HN 0.701 nan 8.310 nan 0.000 0.516 14 R N 1.722 122.276 120.500 0.091 0.000 2.868 14 R HA 0.284 4.626 4.340 0.004 0.000 0.289 14 R C -2.873 173.463 176.300 0.060 0.000 1.443 14 R CA -1.806 54.335 56.100 0.067 0.000 1.651 14 R CB 0.559 30.894 30.300 0.059 0.000 1.242 14 R HN 0.486 nan 8.270 nan 0.000 0.621 15 P HA -0.095 nan 4.420 nan 0.000 0.258 15 P C 0.884 178.210 177.300 0.042 0.000 1.172 15 P CA 1.360 64.495 63.100 0.058 0.000 0.762 15 P CB 0.867 32.609 31.700 0.070 0.000 0.764 16 G N 2.975 111.796 108.800 0.036 0.000 4.526 16 G HA2 -0.463 3.500 3.960 0.004 0.000 0.217 16 G HA3 -0.463 3.500 3.960 0.004 0.000 0.217 16 G C 1.536 176.452 174.900 0.027 0.000 1.428 16 G CA 0.470 45.587 45.100 0.028 0.000 0.928 16 G HN 0.669 nan 8.290 nan 0.000 0.639 17 R N 1.268 121.785 120.500 0.028 0.000 2.316 17 R HA 0.451 4.794 4.340 0.004 0.000 0.232 17 R C 2.460 178.778 176.300 0.029 0.000 1.137 17 R CA 2.442 58.558 56.100 0.026 0.000 1.012 17 R CB -1.084 nan 30.300 nan 0.000 0.859 17 R HN 2.830 nan 8.270 nan 0.000 0.474 18 G N -1.680 107.140 108.800 0.034 0.000 2.334 18 G HA2 0.079 4.042 3.960 0.004 0.000 0.315 18 G HA3 0.079 4.042 3.960 0.004 0.000 0.315 18 G C -1.560 173.368 174.900 0.047 0.000 1.284 18 G CA -0.338 44.784 45.100 0.036 0.000 0.985 18 G HN 0.245 nan 8.290 nan 0.000 0.504 19 E N 1.444 121.674 120.200 0.049 0.000 2.398 19 E HA 0.290 4.642 4.350 0.004 0.000 0.263 19 E C -1.832 174.818 176.600 0.083 0.000 1.046 19 E CA -0.953 55.483 56.400 0.061 0.000 0.908 19 E CB 0.561 30.295 29.700 0.058 0.000 0.963 19 E HN 0.363 nan 8.360 nan 0.000 0.431 20 P HA -0.011 nan 4.420 nan 0.000 0.265 20 P C -0.064 177.338 177.300 0.170 0.000 1.193 20 P CA -0.035 63.146 63.100 0.135 0.000 0.765 20 P CB 0.440 32.234 31.700 0.156 0.000 0.823 21 R N 3.308 123.905 120.500 0.161 0.000 2.401 21 R HA 0.301 4.644 4.340 0.004 0.000 0.299 21 R C -1.275 175.181 176.300 0.260 0.000 1.064 21 R CA 0.065 56.265 56.100 0.166 0.000 1.000 21 R CB -0.743 29.618 30.300 0.103 0.000 0.973 21 R HN 0.415 nan 8.270 nan 0.000 0.438 22 F N 6.618 126.641 119.950 0.121 0.000 2.507 22 F HA 0.545 5.074 4.527 0.004 0.000 0.328 22 F C -1.270 174.639 175.800 0.183 0.000 1.136 22 F CA -1.051 57.047 58.000 0.164 0.000 0.930 22 F CB 1.104 40.223 39.000 0.198 0.000 1.166 22 F HN 0.350 nan 8.300 nan 0.000 0.436 23 I N 5.374 125.629 120.570 -0.525 0.000 2.509 23 I HA 0.726 4.898 4.170 0.004 0.000 0.293 23 I C -0.770 174.959 176.117 -0.648 0.000 1.020 23 I CA -0.956 60.086 61.300 -0.430 0.000 1.088 23 I CB 1.675 39.553 38.000 -0.204 0.000 1.267 23 I HN 0.765 nan 8.210 nan 0.000 0.430 24 A N 6.011 128.597 122.820 -0.390 0.000 2.381 24 A HA 0.791 5.114 4.320 0.004 0.000 0.299 24 A C -0.879 176.592 177.584 -0.189 0.000 1.049 24 A CA -0.537 51.319 52.037 -0.301 0.000 0.715 24 A CB 1.856 20.857 19.000 0.001 0.000 1.222 24 A HN 0.601 nan 8.150 nan 0.000 0.428 25 V N -0.273 119.495 119.914 -0.245 0.000 2.876 25 V HA 1.025 5.147 4.120 0.004 0.000 0.312 25 V C 0.008 175.994 176.094 -0.180 0.000 1.085 25 V CA -0.081 62.084 62.300 -0.225 0.000 0.945 25 V CB 1.579 33.255 31.823 -0.246 0.000 1.017 25 V HN 1.607 nan 8.190 nan 0.000 0.428 26 G N 1.728 110.313 108.800 -0.358 0.000 2.524 26 G HA2 0.742 4.704 3.960 0.004 0.000 0.310 26 G HA3 0.742 4.704 3.960 0.004 0.000 0.310 26 G C -2.097 172.728 174.900 -0.125 0.000 1.279 26 G CA -0.724 44.130 45.100 -0.410 0.000 0.974 26 G HN 0.741 nan 8.290 nan 0.000 0.484 27 Y N -0.039 120.459 120.300 0.330 0.000 2.512 27 Y HA 0.524 5.077 4.550 0.005 0.000 0.348 27 Y C -0.223 175.836 175.900 0.265 0.000 0.990 27 Y CA -0.847 57.499 58.100 0.411 0.000 1.033 27 Y CB 3.006 41.625 38.460 0.265 0.000 1.259 27 Y HN 0.369 nan 8.280 nan 0.000 0.461 28 V N 4.120 124.214 119.914 0.300 0.000 2.350 28 V HA 0.309 4.431 4.120 0.004 0.000 0.285 28 V C -0.324 175.893 176.094 0.206 0.000 1.014 28 V CA -0.680 61.670 62.300 0.083 0.000 0.831 28 V CB 0.596 32.345 31.823 -0.123 0.000 1.000 28 V HN 0.978 nan 8.190 nan 0.000 0.433 29 D N 3.219 123.731 120.400 0.187 0.000 3.639 29 D HA -0.217 4.425 4.640 0.004 0.000 0.162 29 D C 0.565 177.000 176.300 0.225 0.000 1.054 29 D CA 1.548 55.663 54.000 0.192 0.000 1.085 29 D CB -0.285 40.667 40.800 0.253 0.000 0.547 29 D HN 0.659 nan 8.370 nan 0.000 0.595 30 D N 0.506 121.088 120.400 0.304 0.000 2.325 30 D HA 0.086 4.728 4.640 0.004 0.000 0.225 30 D C -0.084 176.570 176.300 0.591 0.000 1.096 30 D CA 0.583 54.799 54.000 0.359 0.000 0.844 30 D CB 0.088 41.075 40.800 0.311 0.000 0.925 30 D HN 0.059 nan 8.370 nan 0.000 0.513 31 T N 1.066 115.968 114.554 0.580 0.000 2.758 31 T HA 0.154 4.507 4.350 0.004 0.000 0.285 31 T C 0.084 175.118 174.700 0.556 0.000 0.981 31 T CA -0.518 61.888 62.100 0.511 0.000 0.965 31 T CB 2.378 71.483 68.868 0.395 0.000 0.927 31 T HN -0.048 nan 8.240 nan 0.000 0.448 32 Q N 2.523 122.511 119.800 0.314 0.000 2.314 32 Q HA 0.278 4.621 4.340 0.004 0.000 0.258 32 Q C -0.143 175.877 176.000 0.034 0.000 0.954 32 Q CA -0.267 55.395 55.803 -0.235 0.000 0.890 32 Q CB 0.355 28.770 28.738 -0.538 0.000 1.210 32 Q HN 0.800 nan 8.270 nan 0.000 0.410 33 F N 2.624 122.390 119.950 -0.307 0.000 2.699 33 F HA 0.281 4.811 4.527 0.004 0.000 0.295 33 F C -0.207 175.406 175.800 -0.312 0.000 1.052 33 F CA -0.271 57.477 58.000 -0.419 0.000 1.239 33 F CB -0.046 38.512 39.000 -0.736 0.000 1.018 33 F HN 0.186 nan 8.300 nan 0.000 0.627 34 V N 0.576 120.042 119.914 -0.746 0.000 3.130 34 V HA 0.925 5.047 4.120 0.004 0.000 0.310 34 V C -0.705 175.208 176.094 -0.300 0.000 1.158 34 V CA -0.965 61.073 62.300 -0.438 0.000 1.029 34 V CB 1.965 33.537 31.823 -0.418 0.000 1.057 34 V HN 0.705 nan 8.190 nan 0.000 0.436 35 R N 1.596 122.027 120.500 -0.115 0.000 2.766 35 R HA 0.902 5.245 4.340 0.004 0.000 0.270 35 R C -1.981 174.373 176.300 0.091 0.000 1.035 35 R CA -0.675 55.382 56.100 -0.072 0.000 0.911 35 R CB 1.793 32.013 30.300 -0.135 0.000 1.243 35 R HN 1.186 nan 8.270 nan 0.000 0.460 36 F N 0.656 120.561 119.950 -0.075 0.000 2.652 36 F HA 0.417 4.947 4.527 0.004 0.000 0.320 36 F C -2.202 173.574 175.800 -0.039 0.000 1.115 36 F CA -0.505 57.491 58.000 -0.007 0.000 1.053 36 F CB 2.322 41.378 39.000 0.094 0.000 1.297 36 F HN 0.795 nan 8.300 nan 0.000 0.471 37 D N 2.266 122.212 120.400 -0.756 0.000 2.936 37 D HA 0.284 4.926 4.640 0.004 0.000 0.238 37 D C 0.390 176.379 176.300 -0.518 0.000 1.248 37 D CA 0.222 53.974 54.000 -0.414 0.000 0.903 37 D CB 2.231 42.879 40.800 -0.253 0.000 1.544 37 D HN 0.461 nan 8.370 nan 0.000 0.543 38 S N 2.397 118.048 115.700 -0.081 0.000 2.399 38 S HA -0.172 4.301 4.470 0.004 0.000 0.231 38 S C 0.909 175.495 174.600 -0.024 0.000 1.022 38 S CA 0.995 59.233 58.200 0.063 0.000 0.983 38 S CB -0.074 63.292 63.200 0.277 0.000 0.803 38 S HN 0.445 nan 8.310 nan 0.000 0.480 39 D N 2.018 122.392 120.400 -0.043 0.000 2.328 39 D HA 0.507 5.149 4.640 0.004 0.000 0.226 39 D C 0.712 176.964 176.300 -0.080 0.000 1.066 39 D CA 0.490 54.465 54.000 -0.042 0.000 0.861 39 D CB 0.212 41.000 40.800 -0.020 0.000 0.912 39 D HN 0.620 nan 8.370 nan 0.000 0.521 40 A N 0.172 122.906 122.820 -0.143 0.000 2.259 40 A HA 0.661 4.983 4.320 0.004 0.000 0.278 40 A C 1.479 178.991 177.584 -0.120 0.000 1.107 40 A CA 0.146 52.093 52.037 -0.149 0.000 0.828 40 A CB 0.621 19.488 19.000 -0.221 0.000 1.111 40 A HN 0.133 nan 8.150 nan 0.000 0.498 41 A N -0.154 122.605 122.820 -0.101 0.000 1.878 41 A HA 0.058 4.381 4.320 0.004 0.000 0.213 41 A C 2.360 179.904 177.584 -0.067 0.000 1.192 41 A CA 1.862 53.856 52.037 -0.071 0.000 0.619 41 A CB -1.258 17.707 19.000 -0.058 0.000 0.837 41 A HN 1.563 nan 8.150 nan 0.000 0.446 42 S N -1.336 114.313 115.700 -0.085 0.000 2.383 42 S HA -0.243 4.230 4.470 0.004 0.000 0.229 42 S C 0.919 175.507 174.600 -0.019 0.000 1.030 42 S CA 1.380 59.544 58.200 -0.060 0.000 1.002 42 S CB -0.409 62.745 63.200 -0.077 0.000 0.829 42 S HN 0.546 nan 8.310 nan 0.000 0.467 43 Q N 0.088 119.859 119.800 -0.049 0.000 2.481 43 Q HA -0.144 4.199 4.340 0.004 0.000 0.272 43 Q C -0.339 175.826 176.000 0.275 0.000 1.157 43 Q CA 1.109 56.967 55.803 0.090 0.000 0.935 43 Q CB -1.632 27.173 28.738 0.112 0.000 1.338 43 Q HN 0.774 nan 8.270 nan 0.000 0.494 44 R N -0.651 119.972 120.500 0.206 0.000 2.808 44 R HA 0.577 4.919 4.340 0.004 0.000 0.272 44 R C -0.122 176.386 176.300 0.347 0.000 0.995 44 R CA -1.224 55.042 56.100 0.278 0.000 0.917 44 R CB 0.982 31.360 30.300 0.131 0.000 1.217 44 R HN 0.082 nan 8.270 nan 0.000 0.471 45 M N 2.041 121.881 119.600 0.400 0.000 2.217 45 M HA 0.107 4.590 4.480 0.004 0.000 0.352 45 M C -0.830 175.619 176.300 0.248 0.000 1.376 45 M CA 0.939 56.481 55.300 0.404 0.000 1.107 45 M CB 0.362 33.201 32.600 0.400 0.000 1.723 45 M HN 0.386 nan 8.290 nan 0.000 0.461 46 E N 6.151 126.400 120.200 0.081 0.000 2.207 46 E HA 0.508 4.861 4.350 0.004 0.000 0.270 46 E C -2.526 173.964 176.600 -0.184 0.000 0.927 46 E CA -2.104 54.190 56.400 -0.176 0.000 0.799 46 E CB 1.032 30.627 29.700 -0.175 0.000 1.172 46 E HN 0.441 nan 8.360 nan 0.000 0.404 47 P HA 0.179 nan 4.420 nan 0.000 0.282 47 P C -0.346 176.838 177.300 -0.193 0.000 1.262 47 P CA -0.236 62.732 63.100 -0.220 0.000 0.773 47 P CB 0.718 32.210 31.700 -0.346 0.000 0.879 48 R N 1.830 122.224 120.500 -0.177 0.000 2.565 48 R HA 0.531 4.874 4.340 0.004 0.000 0.347 48 R C -0.240 175.956 176.300 -0.174 0.000 1.010 48 R CA -0.142 55.854 56.100 -0.172 0.000 1.126 48 R CB 0.936 31.128 30.300 -0.179 0.000 1.331 48 R HN 0.457 nan 8.270 nan 0.000 0.552 49 A N 0.739 123.408 122.820 -0.252 0.000 2.455 49 A HA 0.516 4.838 4.320 0.004 0.000 0.300 49 A C -2.395 174.983 177.584 -0.343 0.000 1.040 49 A CA -1.266 50.559 52.037 -0.353 0.000 0.697 49 A CB 1.916 20.448 19.000 -0.780 0.000 1.265 49 A HN -0.165 nan 8.150 nan 0.000 0.407 50 P HA -0.127 nan 4.420 nan 0.000 0.218 50 P C 1.335 178.661 177.300 0.043 0.000 1.149 50 P CA 1.440 64.529 63.100 -0.018 0.000 0.817 50 P CB 0.004 31.748 31.700 0.074 0.000 0.785 51 W N -1.355 119.968 121.300 0.038 0.000 2.467 51 W HA 0.050 4.712 4.660 0.004 0.000 0.275 51 W C 1.331 177.888 176.519 0.063 0.000 1.239 51 W CA 0.148 57.516 57.345 0.038 0.000 1.266 51 W CB -1.568 27.900 29.460 0.012 0.000 1.112 51 W HN -0.076 nan 8.180 nan 0.000 0.576 52 I N 1.830 122.247 120.570 -0.255 0.000 2.716 52 I HA -0.097 4.076 4.170 0.004 0.000 0.259 52 I C 2.247 178.452 176.117 0.146 0.000 1.172 52 I CA 1.040 62.251 61.300 -0.147 0.000 1.478 52 I CB -0.502 37.328 38.000 -0.284 0.000 1.104 52 I HN -0.092 nan 8.210 nan 0.000 0.439 53 E N -0.019 120.241 120.200 0.100 0.000 2.209 53 E HA -0.306 4.047 4.350 0.004 0.000 0.196 53 E C 2.051 178.766 176.600 0.192 0.000 0.993 53 E CA 1.292 57.775 56.400 0.138 0.000 0.819 53 E CB -0.192 29.516 29.700 0.014 0.000 0.745 53 E HN 0.751 nan 8.360 nan 0.000 0.477 54 Q N 1.350 121.243 119.800 0.154 0.000 2.369 54 Q HA -0.070 4.273 4.340 0.004 0.000 0.206 54 Q C 0.880 176.968 176.000 0.147 0.000 0.963 54 Q CA 0.725 56.612 55.803 0.140 0.000 0.894 54 Q CB -0.333 nan 28.738 nan 0.000 0.965 54 Q HN 0.155 nan 8.270 nan 0.000 0.475 55 E N 0.603 120.877 120.200 0.122 0.000 2.414 55 E HA 0.280 4.633 4.350 0.004 0.000 0.263 55 E C 0.541 177.228 176.600 0.146 0.000 1.000 55 E CA 0.394 56.769 56.400 -0.041 0.000 0.914 55 E CB 0.791 30.073 29.700 -0.696 0.000 0.948 55 E HN 0.587 nan 8.360 nan 0.000 0.444 56 G N 3.706 112.579 108.800 0.121 0.000 2.720 56 G HA2 0.013 3.975 3.960 0.004 0.000 0.237 56 G HA3 0.013 3.975 3.960 0.004 0.000 0.237 56 G C -1.574 173.500 174.900 0.290 0.000 1.239 56 G CA -0.871 44.348 45.100 0.199 0.000 0.847 56 G HN 0.338 nan 8.290 nan 0.000 0.593 57 P HA -0.048 nan 4.420 nan 0.000 0.218 57 P C 1.445 178.904 177.300 0.265 0.000 1.149 57 P CA 1.251 64.566 63.100 0.358 0.000 0.817 57 P CB 0.217 32.051 31.700 0.223 0.000 0.785 58 E N -1.782 118.527 120.200 0.182 0.000 2.153 58 E HA -0.231 4.121 4.350 0.004 0.000 0.194 58 E C 1.871 178.519 176.600 0.081 0.000 0.988 58 E CA 0.946 57.419 56.400 0.121 0.000 0.811 58 E CB -0.774 28.992 29.700 0.110 0.000 0.746 58 E HN 0.347 nan 8.360 nan 0.000 0.466 59 Y N -0.221 120.028 120.300 -0.084 0.000 2.133 59 Y HA -0.235 4.317 4.550 0.004 0.000 0.287 59 Y C 1.571 177.275 175.900 -0.326 0.000 1.134 59 Y CA 1.639 59.571 58.100 -0.279 0.000 1.133 59 Y CB -0.339 37.842 38.460 -0.464 0.000 0.987 59 Y HN 0.047 nan 8.280 nan 0.000 0.502 60 W N 0.724 122.177 121.300 0.255 0.000 2.374 60 W HA -0.145 4.517 4.660 0.004 0.000 0.288 60 W C 2.040 178.575 176.519 0.025 0.000 1.218 60 W CA 0.915 58.338 57.345 0.130 0.000 1.245 60 W CB -0.315 29.240 29.460 0.159 0.000 1.126 60 W HN 0.079 nan 8.180 nan 0.000 0.545 61 D N -0.476 120.038 120.400 0.190 0.000 2.091 61 D HA -0.095 4.548 4.640 0.004 0.000 0.199 61 D C 2.463 178.766 176.300 0.004 0.000 0.980 61 D CA 1.822 55.882 54.000 0.100 0.000 0.831 61 D CB -1.129 39.723 40.800 0.087 0.000 0.987 61 D HN 0.168 nan 8.370 nan 0.000 0.460 62 G N 0.779 109.543 108.800 -0.061 0.000 2.432 62 G HA2 -0.218 3.745 3.960 0.004 0.000 0.219 62 G HA3 -0.218 3.745 3.960 0.004 0.000 0.219 62 G C 1.510 176.286 174.900 -0.208 0.000 1.135 62 G CA 0.523 45.541 45.100 -0.135 0.000 0.767 62 G HN 0.141 nan 8.290 nan 0.000 0.550 63 E N 0.331 120.360 120.200 -0.284 0.000 2.216 63 E HA -0.026 4.326 4.350 0.004 0.000 0.192 63 E C 2.727 179.247 176.600 -0.134 0.000 0.988 63 E CA 0.811 57.027 56.400 -0.306 0.000 0.834 63 E CB -0.507 28.886 29.700 -0.512 0.000 0.772 63 E HN 0.306 nan 8.360 nan 0.000 0.479 64 T N 1.239 115.776 114.554 -0.027 0.000 2.777 64 T HA -0.135 4.217 4.350 0.004 0.000 0.266 64 T C 1.944 176.595 174.700 -0.082 0.000 1.040 64 T CA 1.390 63.499 62.100 0.016 0.000 1.141 64 T CB 0.016 68.951 68.868 0.112 0.000 0.868 64 T HN 0.138 nan 8.240 nan 0.000 0.444 65 R N 1.346 121.799 120.500 -0.078 0.000 2.082 65 R HA -0.081 4.262 4.340 0.004 0.000 0.228 65 R C 2.363 178.582 176.300 -0.136 0.000 1.140 65 R CA 1.579 57.621 56.100 -0.097 0.000 0.920 65 R CB -0.129 30.122 30.300 -0.082 0.000 0.828 65 R HN 0.236 nan 8.270 nan 0.000 0.430 66 K N -0.008 120.310 120.400 -0.137 0.000 2.059 66 K HA -0.193 4.130 4.320 0.004 0.000 0.212 66 K C 2.085 178.655 176.600 -0.050 0.000 1.050 66 K CA 1.835 58.054 56.287 -0.113 0.000 0.927 66 K CB -0.574 31.845 32.500 -0.136 0.000 0.714 66 K HN 0.155 nan 8.250 nan 0.000 0.447 67 V N 1.664 121.487 119.914 -0.151 0.000 2.343 67 V HA -0.273 3.850 4.120 0.004 0.000 0.247 67 V C 2.096 177.975 176.094 -0.359 0.000 1.051 67 V CA 1.818 63.990 62.300 -0.212 0.000 1.036 67 V CB -0.221 31.430 31.823 -0.287 0.000 0.654 67 V HN 0.268 nan 8.190 nan 0.000 0.451 68 K N -0.443 119.703 120.400 -0.424 0.000 2.147 68 K HA -0.088 4.234 4.320 0.004 0.000 0.205 68 K C 2.175 178.583 176.600 -0.318 0.000 1.049 68 K CA 1.346 57.385 56.287 -0.414 0.000 0.936 68 K CB -0.400 31.951 32.500 -0.248 0.000 0.722 68 K HN 0.587 nan 8.250 nan 0.000 0.446 69 A N 0.397 123.075 122.820 -0.237 0.000 1.902 69 A HA -0.211 4.112 4.320 0.004 0.000 0.217 69 A C 1.662 179.065 177.584 -0.301 0.000 1.181 69 A CA 1.702 53.597 52.037 -0.236 0.000 0.623 69 A CB -0.781 18.084 19.000 -0.225 0.000 0.818 69 A HN 0.325 nan 8.150 nan 0.000 0.443 70 H N -0.882 117.957 119.070 -0.384 0.000 2.387 70 H HA -0.083 4.476 4.556 0.004 0.000 0.299 70 H C 2.627 177.551 175.328 -0.673 0.000 1.099 70 H CA 1.663 57.436 56.048 -0.457 0.000 1.315 70 H CB -0.089 29.333 29.762 -0.566 0.000 1.380 70 H HN 0.511 nan 8.280 nan 0.000 0.513 71 S N -0.225 114.935 115.700 -0.900 0.000 2.348 71 S HA -0.247 4.226 4.470 0.004 0.000 0.221 71 S C 2.199 176.508 174.600 -0.485 0.000 1.033 71 S CA 1.614 59.059 58.200 -1.258 0.000 1.010 71 S CB -0.141 62.440 63.200 -1.033 0.000 0.891 71 S HN 0.397 nan 8.310 nan 0.000 0.442 72 Q N 0.554 120.168 119.800 -0.310 0.000 2.096 72 Q HA -0.076 4.266 4.340 0.004 0.000 0.204 72 Q C 2.030 177.977 176.000 -0.089 0.000 0.982 72 Q CA 2.427 58.135 55.803 -0.159 0.000 0.850 72 Q CB -0.962 27.691 28.738 -0.143 0.000 0.901 72 Q HN 0.599 nan 8.270 nan 0.000 0.422 73 T N -0.313 114.195 114.554 -0.078 0.000 2.720 73 T HA -0.160 4.193 4.350 0.004 0.000 0.268 73 T C 1.173 175.944 174.700 0.119 0.000 1.037 73 T CA 1.698 63.801 62.100 0.007 0.000 1.144 73 T CB -0.396 68.466 68.868 -0.011 0.000 0.864 73 T HN 0.446 nan 8.240 nan 0.000 0.444 74 H N 0.565 119.620 119.070 -0.026 0.000 2.395 74 H HA 0.169 4.728 4.556 0.005 0.000 0.299 74 H C 2.369 177.729 175.328 0.053 0.000 1.070 74 H CA 0.954 57.056 56.048 0.090 0.000 1.356 74 H CB -0.234 29.632 29.762 0.174 0.000 1.401 74 H HN 0.197 nan 8.280 nan 0.000 0.524 75 R N 0.784 121.354 120.500 0.116 0.000 2.091 75 R HA -0.124 4.219 4.340 0.004 0.000 0.238 75 R C 1.714 178.027 176.300 0.023 0.000 1.136 75 R CA 1.548 57.685 56.100 0.061 0.000 0.959 75 R CB -0.328 29.980 30.300 0.013 0.000 0.856 75 R HN 0.192 nan 8.270 nan 0.000 0.437 76 V N 1.506 121.419 119.914 -0.002 0.000 2.323 76 V HA -0.201 3.921 4.120 0.004 0.000 0.244 76 V C 1.731 177.786 176.094 -0.065 0.000 1.041 76 V CA 2.034 64.311 62.300 -0.039 0.000 1.025 76 V CB -0.491 31.304 31.823 -0.046 0.000 0.656 76 V HN 0.344 nan 8.190 nan 0.000 0.451 77 D N 0.270 120.643 120.400 -0.045 0.000 2.123 77 D HA -0.167 4.476 4.640 0.004 0.000 0.196 77 D C 2.143 178.360 176.300 -0.138 0.000 0.992 77 D CA 1.215 55.161 54.000 -0.090 0.000 0.833 77 D CB -0.376 40.412 40.800 -0.020 0.000 0.954 77 D HN 0.321 nan 8.370 nan 0.000 0.455 78 L N 0.487 121.681 121.223 -0.049 0.000 2.013 78 L HA -0.177 4.165 4.340 0.004 0.000 0.212 78 L C 2.570 179.366 176.870 -0.123 0.000 1.073 78 L CA 1.773 56.586 54.840 -0.045 0.000 0.753 78 L CB -0.736 41.367 42.059 0.074 0.000 0.890 78 L HN 0.129 nan 8.230 nan 0.000 0.432 79 G N -1.514 107.223 108.800 -0.105 0.000 2.394 79 G HA2 -0.191 3.772 3.960 0.004 0.000 0.215 79 G HA3 -0.191 3.772 3.960 0.004 0.000 0.215 79 G C 1.534 176.298 174.900 -0.226 0.000 1.165 79 G CA 1.035 46.058 45.100 -0.127 0.000 0.784 79 G HN 0.309 nan 8.290 nan 0.000 0.535 80 T N 1.722 116.103 114.554 -0.290 0.000 2.665 80 T HA -0.132 4.221 4.350 0.004 0.000 0.268 80 T C 2.396 176.655 174.700 -0.736 0.000 1.035 80 T CA 1.234 63.036 62.100 -0.497 0.000 1.151 80 T CB -0.274 68.322 68.868 -0.452 0.000 0.862 80 T HN 0.158 nan 8.240 nan 0.000 0.438 81 L N 0.400 121.297 121.223 -0.543 0.000 2.093 81 L HA 0.001 4.344 4.340 0.004 0.000 0.208 81 L C 2.885 179.645 176.870 -0.184 0.000 1.085 81 L CA 1.070 55.655 54.840 -0.425 0.000 0.755 81 L CB -0.530 41.035 42.059 -0.823 0.000 0.904 81 L HN 0.158 nan 8.230 nan 0.000 0.435 82 R N 0.576 120.953 120.500 -0.204 0.000 2.105 82 R HA -0.166 4.177 4.340 0.004 0.000 0.239 82 R C 2.139 178.417 176.300 -0.038 0.000 1.135 82 R CA 1.624 57.672 56.100 -0.087 0.000 0.967 82 R CB -0.425 29.811 30.300 -0.107 0.000 0.861 82 R HN 0.401 nan 8.270 nan 0.000 0.442 83 G N -0.305 108.414 108.800 -0.136 0.000 2.394 83 G HA2 -0.246 3.716 3.960 0.004 0.000 0.214 83 G HA3 -0.246 3.716 3.960 0.004 0.000 0.214 83 G C 0.952 175.838 174.900 -0.024 0.000 1.176 83 G CA 0.405 45.440 45.100 -0.109 0.000 0.786 83 G HN 0.280 nan 8.290 nan 0.000 0.533 84 Y N 0.095 120.306 120.300 -0.147 0.000 2.193 84 Y HA -0.114 4.438 4.550 0.004 0.000 0.285 84 Y C 2.325 177.988 175.900 -0.396 0.000 1.166 84 Y CA 0.549 58.471 58.100 -0.296 0.000 1.181 84 Y CB -0.731 37.476 38.460 -0.421 0.000 0.976 84 Y HN 0.338 nan 8.280 nan 0.000 0.520 85 Y N -1.349 119.062 120.300 0.185 0.000 2.478 85 Y HA 0.121 4.673 4.550 0.004 0.000 0.261 85 Y C 0.941 176.896 175.900 0.091 0.000 1.127 85 Y CA 0.115 58.302 58.100 0.145 0.000 1.288 85 Y CB -0.305 38.271 38.460 0.194 0.000 1.084 85 Y HN 0.101 nan 8.280 nan 0.000 0.530 86 N N 1.275 120.072 118.700 0.161 0.000 2.771 86 N HA -0.193 4.549 4.740 0.004 0.000 0.249 86 N C -0.861 174.716 175.510 0.111 0.000 1.069 86 N CA 0.106 53.216 53.050 0.100 0.000 0.688 86 N CB -0.544 37.992 38.487 0.082 0.000 0.928 86 N HN 0.419 nan 8.380 nan 0.000 0.551 87 Q N -0.356 119.507 119.800 0.105 0.000 2.180 87 Q HA 0.449 4.792 4.340 0.004 0.000 0.241 87 Q C 0.175 176.220 176.000 0.074 0.000 0.970 87 Q CA -0.732 55.128 55.803 0.096 0.000 0.919 87 Q CB 1.326 30.095 28.738 0.051 0.000 1.222 87 Q HN 0.271 nan 8.270 nan 0.000 0.482 88 S N -0.316 115.451 115.700 0.111 0.000 2.593 88 S HA -0.016 4.457 4.470 0.004 0.000 0.269 88 S C 0.573 175.232 174.600 0.097 0.000 1.334 88 S CA -0.163 58.095 58.200 0.097 0.000 1.015 88 S CB 0.604 63.865 63.200 0.102 0.000 0.912 88 S HN 0.552 nan 8.310 nan 0.000 0.541 89 E N 2.183 122.425 120.200 0.070 0.000 2.152 89 E HA 0.092 4.445 4.350 0.004 0.000 0.192 89 E C 1.976 178.626 176.600 0.084 0.000 0.983 89 E CA 1.274 57.712 56.400 0.062 0.000 0.818 89 E CB -0.332 29.392 29.700 0.040 0.000 0.758 89 E HN 0.671 nan 8.360 nan 0.000 0.467 90 A N 0.866 123.735 122.820 0.082 0.000 2.119 90 A HA 0.136 4.459 4.320 0.004 0.000 0.217 90 A C 1.484 179.122 177.584 0.090 0.000 1.153 90 A CA 0.849 52.931 52.037 0.074 0.000 0.692 90 A CB -0.539 18.492 19.000 0.053 0.000 0.799 90 A HN 0.199 nan 8.150 nan 0.000 0.458 91 G N -0.259 108.634 108.800 0.154 0.000 2.390 91 G HA2 0.407 4.370 3.960 0.004 0.000 0.270 91 G HA3 0.407 4.370 3.960 0.004 0.000 0.270 91 G C -0.071 174.910 174.900 0.134 0.000 1.211 91 G CA 0.176 45.350 45.100 0.124 0.000 0.842 91 G HN 0.185 nan 8.290 nan 0.000 0.519 92 S N 1.249 116.915 115.700 -0.058 0.000 2.523 92 S HA 0.470 4.943 4.470 0.004 0.000 0.275 92 S C -0.338 174.127 174.600 -0.225 0.000 1.281 92 S CA -0.458 57.730 58.200 -0.020 0.000 1.050 92 S CB 0.125 63.307 63.200 -0.031 0.000 0.937 92 S HN 0.650 nan 8.310 nan 0.000 0.492 93 H N 1.053 120.165 119.070 0.070 0.000 2.894 93 H HA 0.584 5.143 4.556 0.004 0.000 0.368 93 H C -0.417 174.972 175.328 0.102 0.000 1.181 93 H CA -0.543 55.542 56.048 0.061 0.000 1.146 93 H CB 1.879 31.743 29.762 0.170 0.000 1.839 93 H HN 0.511 nan 8.280 nan 0.000 0.557 94 T N 0.970 115.635 114.554 0.185 0.000 2.908 94 T HA 0.597 4.950 4.350 0.004 0.000 0.290 94 T C -0.914 173.937 174.700 0.252 0.000 1.034 94 T CA -0.711 61.491 62.100 0.170 0.000 1.010 94 T CB 1.665 70.575 68.868 0.069 0.000 1.068 94 T HN 0.220 nan 8.240 nan 0.000 0.481 95 V N 2.234 122.284 119.914 0.226 0.000 2.709 95 V HA 0.544 4.667 4.120 0.004 0.000 0.308 95 V C -1.050 175.095 176.094 0.086 0.000 1.062 95 V CA -0.706 61.676 62.300 0.137 0.000 0.901 95 V CB 2.119 34.021 31.823 0.131 0.000 1.003 95 V HN 0.870 nan 8.190 nan 0.000 0.425 96 Q N 3.505 123.255 119.800 -0.083 0.000 2.331 96 Q HA 0.652 4.995 4.340 0.004 0.000 0.272 96 Q C -1.013 174.977 176.000 -0.017 0.000 1.062 96 Q CA -0.712 55.124 55.803 0.055 0.000 0.806 96 Q CB 3.395 32.190 28.738 0.095 0.000 1.312 96 Q HN 0.643 nan 8.270 nan 0.000 0.431 97 R N 2.414 123.072 120.500 0.264 0.000 2.686 97 R HA 0.679 5.022 4.340 0.004 0.000 0.283 97 R C -1.643 174.871 176.300 0.356 0.000 0.978 97 R CA -0.611 55.717 56.100 0.380 0.000 0.897 97 R CB 1.706 32.449 30.300 0.738 0.000 1.192 97 R HN 0.613 nan 8.270 nan 0.000 0.457 98 M N 4.798 124.526 119.600 0.213 0.000 2.378 98 M HA 0.351 4.834 4.480 0.004 0.000 0.289 98 M C -2.145 174.257 176.300 0.171 0.000 1.136 98 M CA -0.625 54.636 55.300 -0.063 0.000 0.917 98 M CB 2.010 34.497 32.600 -0.188 0.000 1.669 98 M HN 0.725 nan 8.290 nan 0.000 0.461 99 Y N 1.227 121.611 120.300 0.139 0.000 2.592 99 Y HA 0.902 5.454 4.550 0.004 0.000 0.334 99 Y C -0.710 175.395 175.900 0.341 0.000 1.136 99 Y CA -0.575 57.739 58.100 0.356 0.000 1.042 99 Y CB 1.077 39.915 38.460 0.629 0.000 1.325 99 Y HN 0.922 nan 8.280 nan 0.000 0.457 100 G N -0.430 108.761 108.800 0.653 0.000 2.349 100 G HA2 0.525 4.488 3.960 0.004 0.000 0.294 100 G HA3 0.525 4.488 3.960 0.004 0.000 0.294 100 G C -1.597 173.606 174.900 0.506 0.000 1.380 100 G CA -0.401 44.998 45.100 0.499 0.000 0.811 100 G HN 1.634 nan 8.290 nan 0.000 0.519 101 c N -0.954 117.873 118.600 0.378 0.000 2.889 101 c HA 0.931 5.504 4.570 0.004 0.000 0.307 101 c C -1.425 172.818 174.090 0.256 0.000 1.251 101 c CA -1.163 55.394 56.329 0.380 0.000 1.593 101 c CB 1.848 44.562 42.510 0.341 0.000 2.104 101 c HN 0.678 nan 8.230 nan 0.000 0.476 102 D N 1.179 121.700 120.400 0.202 0.000 2.649 102 D HA 0.620 5.262 4.640 0.004 0.000 0.249 102 D C -0.330 175.980 176.300 0.017 0.000 1.112 102 D CA -0.056 54.004 54.000 0.100 0.000 0.850 102 D CB 2.159 43.025 40.800 0.111 0.000 1.399 102 D HN 0.880 nan 8.370 nan 0.000 0.503 103 V N -0.659 119.283 119.914 0.046 0.000 2.667 103 V HA 0.960 5.082 4.120 0.004 0.000 0.308 103 V C 0.785 176.922 176.094 0.072 0.000 1.048 103 V CA -0.739 61.597 62.300 0.060 0.000 0.928 103 V CB 1.504 33.377 31.823 0.083 0.000 1.004 103 V HN 0.468 nan 8.190 nan 0.000 0.444 104 G N 1.656 110.505 108.800 0.082 0.000 2.516 104 G HA2 0.355 4.318 3.960 0.004 0.000 0.276 104 G HA3 0.355 4.318 3.960 0.004 0.000 0.276 104 G C 0.816 175.812 174.900 0.161 0.000 1.390 104 G CA 0.140 45.283 45.100 0.072 0.000 1.050 104 G HN 0.903 nan 8.290 nan 0.000 0.519 105 S N 0.346 116.102 115.700 0.092 0.000 2.423 105 S HA -0.100 4.373 4.470 0.004 0.000 0.231 105 S C 1.800 176.443 174.600 0.072 0.000 1.014 105 S CA 1.424 59.678 58.200 0.089 0.000 0.965 105 S CB -0.169 63.031 63.200 0.001 0.000 0.785 105 S HN 0.761 nan 8.310 nan 0.000 0.495 106 D N -0.921 119.529 120.400 0.083 0.000 2.363 106 D HA -0.111 4.532 4.640 0.004 0.000 0.226 106 D C -0.131 176.294 176.300 0.209 0.000 1.020 106 D CA -0.026 54.006 54.000 0.053 0.000 0.892 106 D CB -0.467 40.362 40.800 0.047 0.000 0.900 106 D HN 0.359 nan 8.370 nan 0.000 0.531 107 W N 0.772 122.096 121.300 0.039 0.000 3.520 107 W HA -0.244 4.418 4.660 0.004 0.000 0.305 107 W C -0.119 176.437 176.519 0.063 0.000 1.150 107 W CA -0.404 56.979 57.345 0.063 0.000 0.656 107 W CB -2.421 27.074 29.460 0.058 0.000 2.198 107 W HN 0.110 nan 8.180 nan 0.000 1.417 108 R N -0.279 120.369 120.500 0.247 0.000 2.643 108 R HA 0.472 4.815 4.340 0.004 0.000 0.272 108 R C 0.394 176.797 176.300 0.172 0.000 0.995 108 R CA -1.284 54.931 56.100 0.192 0.000 1.032 108 R CB 0.573 30.964 30.300 0.152 0.000 1.126 108 R HN -0.211 nan 8.270 nan 0.000 0.505 109 F N 1.455 121.442 119.950 0.063 0.000 2.637 109 F HA -0.169 4.361 4.527 0.004 0.000 0.372 109 F C 0.492 176.323 175.800 0.050 0.000 1.107 109 F CA 0.765 58.795 58.000 0.050 0.000 1.325 109 F CB 0.398 39.416 39.000 0.030 0.000 1.016 109 F HN 0.384 nan 8.300 nan 0.000 0.593 110 L N 3.876 124.489 121.223 -1.017 0.000 2.692 110 L HA 0.423 4.765 4.340 0.004 0.000 0.175 110 L C -0.371 175.941 176.870 -0.930 0.000 1.112 110 L CA 0.437 54.872 54.840 -0.675 0.000 0.908 110 L CB 0.097 41.985 42.059 -0.286 0.000 1.672 110 L HN 0.633 nan 8.230 nan 0.000 0.500 111 R N -1.292 118.684 120.500 -0.872 0.000 2.668 111 R HA 0.666 5.009 4.340 0.004 0.000 0.272 111 R C -0.983 175.209 176.300 -0.180 0.000 1.019 111 R CA -0.343 55.446 56.100 -0.518 0.000 0.894 111 R CB 1.658 31.769 30.300 -0.314 0.000 1.228 111 R HN 0.193 nan 8.270 nan 0.000 0.460 112 G N 1.191 109.984 108.800 -0.011 0.000 2.482 112 G HA2 0.659 4.621 3.960 0.004 0.000 0.317 112 G HA3 0.659 4.621 3.960 0.004 0.000 0.317 112 G C -1.575 173.272 174.900 -0.089 0.000 1.241 112 G CA -0.263 44.979 45.100 0.237 0.000 0.967 112 G HN 0.319 nan 8.290 nan 0.000 0.482 113 Y N -0.715 119.738 120.300 0.255 0.000 2.576 113 Y HA 0.716 5.269 4.550 0.004 0.000 0.346 113 Y C -0.211 175.926 175.900 0.395 0.000 1.018 113 Y CA -1.098 57.156 58.100 0.257 0.000 1.050 113 Y CB 2.858 41.442 38.460 0.207 0.000 1.280 113 Y HN 0.795 nan 8.280 nan 0.000 0.474 114 H N 0.379 119.716 119.070 0.445 0.000 3.273 114 H HA 0.358 4.917 4.556 0.004 0.000 0.312 114 H C -1.957 173.665 175.328 0.491 0.000 1.301 114 H CA -0.517 55.826 56.048 0.491 0.000 1.578 114 H CB 0.651 30.671 29.762 0.431 0.000 2.161 114 H HN 0.694 nan 8.280 nan 0.000 0.399 115 Q N 4.004 123.857 119.800 0.089 0.000 2.372 115 Q HA 0.306 4.649 4.340 0.004 0.000 0.273 115 Q C -1.552 174.590 176.000 0.237 0.000 1.078 115 Q CA -1.127 54.813 55.803 0.229 0.000 0.806 115 Q CB 3.290 32.173 28.738 0.241 0.000 1.332 115 Q HN 0.520 nan 8.270 nan 0.000 0.435 116 Y N 0.498 120.947 120.300 0.248 0.000 2.446 116 Y HA 0.702 5.254 4.550 0.004 0.000 0.345 116 Y C -1.288 174.806 175.900 0.324 0.000 0.984 116 Y CA -0.552 57.728 58.100 0.300 0.000 1.058 116 Y CB 1.981 40.684 38.460 0.406 0.000 1.220 116 Y HN 0.768 nan 8.280 nan 0.000 0.455 117 A N 4.507 127.385 122.820 0.097 0.000 2.455 117 A HA 0.562 4.885 4.320 0.004 0.000 0.300 117 A C -2.583 175.080 177.584 0.133 0.000 1.040 117 A CA -0.546 51.612 52.037 0.202 0.000 0.697 117 A CB 0.873 19.962 19.000 0.147 0.000 1.265 117 A HN 0.645 nan 8.150 nan 0.000 0.407 118 Y N 1.770 122.116 120.300 0.076 0.000 2.328 118 Y HA 0.492 5.044 4.550 0.004 0.000 0.336 118 Y C -0.100 175.810 175.900 0.017 0.000 0.960 118 Y CA -0.849 57.249 58.100 -0.002 0.000 1.134 118 Y CB 1.046 39.464 38.460 -0.069 0.000 1.166 118 Y HN 0.890 nan 8.280 nan 0.000 0.464 119 D N 4.333 124.532 120.400 -0.334 0.000 2.981 119 D HA -0.163 4.480 4.640 0.004 0.000 0.223 119 D C 1.120 177.332 176.300 -0.148 0.000 1.151 119 D CA 1.907 55.698 54.000 -0.348 0.000 0.827 119 D CB -1.271 39.169 40.800 -0.601 0.000 1.101 119 D HN 1.279 nan 8.370 nan 0.000 0.426 120 G N -0.454 108.315 108.800 -0.051 0.000 2.176 120 G HA2 -0.359 3.603 3.960 0.004 0.000 0.253 120 G HA3 -0.359 3.603 3.960 0.004 0.000 0.253 120 G C 0.313 175.227 174.900 0.024 0.000 0.979 120 G CA 0.777 45.873 45.100 -0.006 0.000 0.641 120 G HN 0.651 nan 8.290 nan 0.000 0.530 121 K N 0.835 121.256 120.400 0.035 0.000 2.259 121 K HA 0.464 4.786 4.320 0.004 0.000 0.249 121 K C -0.657 176.039 176.600 0.160 0.000 0.942 121 K CA -0.879 55.455 56.287 0.078 0.000 0.816 121 K CB 0.957 33.489 32.500 0.052 0.000 1.155 121 K HN -0.006 nan 8.250 nan 0.000 0.428 122 D N 2.369 122.869 120.400 0.166 0.000 2.506 122 D HA -0.076 4.567 4.640 0.004 0.000 0.234 122 D C -0.052 176.432 176.300 0.306 0.000 1.143 122 D CA 0.699 54.830 54.000 0.219 0.000 0.871 122 D CB 0.578 41.478 40.800 0.167 0.000 1.190 122 D HN 0.539 nan 8.370 nan 0.000 0.459 123 Y N 1.788 122.227 120.300 0.232 0.000 2.817 123 Y HA 0.378 4.931 4.550 0.004 0.000 0.257 123 Y C -0.045 175.974 175.900 0.197 0.000 1.055 123 Y CA -0.038 58.215 58.100 0.255 0.000 1.319 123 Y CB 0.799 39.489 38.460 0.385 0.000 1.481 123 Y HN 0.417 nan 8.280 nan 0.000 0.471 124 I N 0.735 121.480 120.570 0.291 0.000 2.787 124 I HA 0.648 4.821 4.170 0.004 0.000 0.294 124 I C -1.964 174.423 176.117 0.450 0.000 1.365 124 I CA -0.846 60.574 61.300 0.199 0.000 1.029 124 I CB 1.982 39.950 38.000 -0.053 0.000 1.313 124 I HN 0.164 nan 8.210 nan 0.000 0.431 125 A N 5.944 129.051 122.820 0.478 0.000 2.515 125 A HA 0.706 5.028 4.320 0.004 0.000 0.298 125 A C -1.961 175.884 177.584 0.436 0.000 1.059 125 A CA -0.542 51.793 52.037 0.497 0.000 0.698 125 A CB 1.764 20.951 19.000 0.311 0.000 1.289 125 A HN 0.652 nan 8.150 nan 0.000 0.404 126 L N 1.507 122.869 121.223 0.231 0.000 2.319 126 L HA 0.375 4.718 4.340 0.004 0.000 0.280 126 L C 0.405 177.168 176.870 -0.178 0.000 1.099 126 L CA 0.182 54.802 54.840 -0.366 0.000 0.828 126 L CB 0.283 42.053 42.059 -0.480 0.000 1.150 126 L HN 0.681 nan 8.230 nan 0.000 0.442 127 K N 3.386 123.650 120.400 -0.228 0.000 2.380 127 K HA -0.034 4.288 4.320 0.004 0.000 0.267 127 K C 0.961 177.483 176.600 -0.131 0.000 0.990 127 K CA 0.205 56.418 56.287 -0.123 0.000 0.946 127 K CB 0.546 32.983 32.500 -0.104 0.000 0.937 127 K HN 0.724 nan 8.250 nan 0.000 0.491 128 E N 1.625 121.766 120.200 -0.098 0.000 2.253 128 E HA -0.284 4.068 4.350 0.004 0.000 0.202 128 E C 1.023 177.579 176.600 -0.074 0.000 1.014 128 E CA 1.965 58.302 56.400 -0.106 0.000 0.823 128 E CB 0.101 29.747 29.700 -0.091 0.000 0.736 128 E HN 0.608 nan 8.360 nan 0.000 0.478 129 D N 0.226 120.582 120.400 -0.073 0.000 2.363 129 D HA -0.161 4.482 4.640 0.004 0.000 0.220 129 D C 0.919 177.177 176.300 -0.070 0.000 0.994 129 D CA 0.329 54.297 54.000 -0.052 0.000 0.890 129 D CB -0.366 40.403 40.800 -0.053 0.000 0.906 129 D HN 0.402 nan 8.370 nan 0.000 0.530 130 L N -0.970 120.182 121.223 -0.118 0.000 3.717 130 L HA -0.281 4.062 4.340 0.004 0.000 0.414 130 L C 0.902 177.663 176.870 -0.182 0.000 1.228 130 L CA 0.373 55.120 54.840 -0.155 0.000 0.918 130 L CB -1.683 40.330 42.059 -0.078 0.000 1.865 130 L HN 0.190 nan 8.230 nan 0.000 0.922 131 R N -1.793 118.577 120.500 -0.216 0.000 2.635 131 R HA 0.209 4.552 4.340 0.004 0.000 0.241 131 R C 0.552 176.722 176.300 -0.217 0.000 0.941 131 R CA 0.715 56.715 56.100 -0.168 0.000 1.014 131 R CB 0.907 31.154 30.300 -0.089 0.000 1.517 131 R HN 0.420 nan 8.270 nan 0.000 0.594 132 S N -0.746 114.765 115.700 -0.316 0.000 2.745 132 S HA 0.612 5.085 4.470 0.004 0.000 0.306 132 S C -1.292 172.976 174.600 -0.554 0.000 1.137 132 S CA -0.883 57.155 58.200 -0.270 0.000 0.900 132 S CB 1.301 64.454 63.200 -0.077 0.000 1.176 132 S HN 0.147 nan 8.310 nan 0.000 0.520 133 W N -0.011 121.310 121.300 0.034 0.000 2.864 133 W HA 0.596 5.259 4.660 0.004 0.000 0.343 133 W C -0.712 175.817 176.519 0.017 0.000 1.109 133 W CA -0.603 56.771 57.345 0.049 0.000 1.192 133 W CB 1.691 31.179 29.460 0.047 0.000 1.426 133 W HN 0.467 nan 8.180 nan 0.000 0.529 134 T N 2.469 117.182 114.554 0.266 0.000 2.874 134 T HA 0.610 4.963 4.350 0.004 0.000 0.321 134 T C -0.278 174.489 174.700 0.111 0.000 1.075 134 T CA -0.425 61.761 62.100 0.143 0.000 0.966 134 T CB 0.368 69.305 68.868 0.115 0.000 1.001 134 T HN 0.490 nan 8.240 nan 0.000 0.476 135 A N 2.403 125.240 122.820 0.028 0.000 2.290 135 A HA 0.815 5.138 4.320 0.004 0.000 0.310 135 A C 1.253 178.783 177.584 -0.089 0.000 1.202 135 A CA -0.489 51.489 52.037 -0.099 0.000 0.837 135 A CB 0.493 19.386 19.000 -0.178 0.000 1.139 135 A HN 0.892 nan 8.150 nan 0.000 0.509 136 A N 2.791 125.543 122.820 -0.113 0.000 1.821 136 A HA 0.104 4.427 4.320 0.004 0.000 0.215 136 A C 1.014 178.574 177.584 -0.040 0.000 1.216 136 A CA 1.991 54.006 52.037 -0.037 0.000 0.615 136 A CB -0.734 18.278 19.000 0.020 0.000 0.862 136 A HN 0.881 nan 8.150 nan 0.000 0.450 137 D N -2.475 117.895 120.400 -0.050 0.000 2.541 137 D HA 0.344 4.987 4.640 0.004 0.000 0.276 137 D C 1.186 177.418 176.300 -0.113 0.000 1.190 137 D CA -0.541 53.443 54.000 -0.027 0.000 1.095 137 D CB -0.189 40.662 40.800 0.086 0.000 1.173 137 D HN 0.067 nan 8.370 nan 0.000 0.604 138 M N -0.286 119.247 119.600 -0.111 0.000 2.132 138 M HA 0.027 4.510 4.480 0.004 0.000 0.263 138 M C 2.096 178.214 176.300 -0.303 0.000 1.065 138 M CA 1.447 56.641 55.300 -0.176 0.000 1.122 138 M CB -1.466 31.046 32.600 -0.146 0.000 1.365 138 M HN 0.600 nan 8.290 nan 0.000 0.411 139 A N 0.662 123.264 122.820 -0.364 0.000 1.851 139 A HA -0.095 4.228 4.320 0.004 0.000 0.216 139 A C 2.445 179.694 177.584 -0.559 0.000 1.195 139 A CA 2.597 54.279 52.037 -0.591 0.000 0.622 139 A CB -1.199 17.490 19.000 -0.519 0.000 0.831 139 A HN 0.480 nan 8.150 nan 0.000 0.444 140 A N -1.044 121.432 122.820 -0.574 0.000 1.986 140 A HA -0.281 4.042 4.320 0.004 0.000 0.220 140 A C 2.114 179.373 177.584 -0.542 0.000 1.171 140 A CA 1.932 53.439 52.037 -0.883 0.000 0.640 140 A CB -0.609 17.893 19.000 -0.829 0.000 0.811 140 A HN 0.710 nan 8.150 nan 0.000 0.451 141 Q N -1.341 118.229 119.800 -0.384 0.000 2.119 141 Q HA -0.112 4.231 4.340 0.004 0.000 0.201 141 Q C 2.211 178.043 176.000 -0.280 0.000 0.972 141 Q CA 1.751 57.391 55.803 -0.272 0.000 0.847 141 Q CB -0.308 28.316 28.738 -0.190 0.000 0.903 141 Q HN 0.697 nan 8.270 nan 0.000 0.433 142 T N 0.415 114.748 114.554 -0.369 0.000 2.652 142 T HA -0.160 4.192 4.350 0.004 0.000 0.267 142 T C 1.920 176.436 174.700 -0.308 0.000 1.039 142 T CA 1.852 63.746 62.100 -0.342 0.000 1.153 142 T CB -0.458 68.088 68.868 -0.537 0.000 0.863 142 T HN 0.335 nan 8.240 nan 0.000 0.428 143 T N 1.598 115.881 114.554 -0.451 0.000 2.759 143 T HA -0.098 4.254 4.350 0.004 0.000 0.269 143 T C 1.947 176.171 174.700 -0.793 0.000 1.042 143 T CA 1.272 62.990 62.100 -0.637 0.000 1.140 143 T CB -0.187 68.240 68.868 -0.734 0.000 0.864 143 T HN 0.394 nan 8.240 nan 0.000 0.455 144 K N 0.237 120.283 120.400 -0.591 0.000 2.032 144 K HA -0.235 4.088 4.320 0.004 0.000 0.209 144 K C 2.327 178.755 176.600 -0.286 0.000 1.048 144 K CA 1.452 57.456 56.287 -0.472 0.000 0.927 144 K CB -0.275 32.079 32.500 -0.244 0.000 0.712 144 K HN 0.433 nan 8.250 nan 0.000 0.441 145 H N 1.188 120.111 119.070 -0.247 0.000 2.319 145 H HA -0.112 4.447 4.556 0.004 0.000 0.299 145 H C 1.753 177.020 175.328 -0.103 0.000 1.092 145 H CA 1.990 57.954 56.048 -0.141 0.000 1.302 145 H CB 0.197 29.885 29.762 -0.123 0.000 1.373 145 H HN 0.183 nan 8.280 nan 0.000 0.497 146 K N -0.282 120.131 120.400 0.021 0.000 2.020 146 K HA -0.208 4.115 4.320 0.004 0.000 0.212 146 K C 2.221 178.904 176.600 0.139 0.000 1.050 146 K CA 1.790 58.128 56.287 0.085 0.000 0.929 146 K CB -0.265 32.276 32.500 0.069 0.000 0.714 146 K HN 0.358 nan 8.250 nan 0.000 0.443 147 W N 1.597 122.726 121.300 -0.285 0.000 2.425 147 W HA -0.047 4.616 4.660 0.005 0.000 0.277 147 W C 1.749 178.119 176.519 -0.248 0.000 1.231 147 W CA 0.467 57.603 57.345 -0.348 0.000 1.248 147 W CB -0.607 28.438 29.460 -0.693 0.000 1.117 147 W HN 0.250 nan 8.180 nan 0.000 0.568 148 E N -0.113 120.059 120.200 -0.047 0.000 2.107 148 E HA -0.071 4.281 4.350 0.004 0.000 0.191 148 E C 2.352 178.817 176.600 -0.225 0.000 0.982 148 E CA 1.184 57.526 56.400 -0.097 0.000 0.809 148 E CB -0.331 29.293 29.700 -0.127 0.000 0.756 148 E HN 0.115 nan 8.360 nan 0.000 0.459 149 A N 1.483 124.191 122.820 -0.186 0.000 1.898 149 A HA -0.025 4.297 4.320 0.004 0.000 0.216 149 A C 2.276 179.921 177.584 0.102 0.000 1.181 149 A CA 1.504 53.488 52.037 -0.088 0.000 0.620 149 A CB -0.380 18.561 19.000 -0.099 0.000 0.819 149 A HN 0.253 nan 8.150 nan 0.000 0.442 150 A N -1.945 120.920 122.820 0.074 0.000 2.238 150 A HA 0.185 4.507 4.320 0.004 0.000 0.208 150 A C 0.633 178.311 177.584 0.157 0.000 1.177 150 A CA 0.446 52.539 52.037 0.093 0.000 0.804 150 A CB -0.825 18.180 19.000 0.008 0.000 0.823 150 A HN 0.643 nan 8.150 nan 0.000 0.482 151 H N -1.772 117.295 119.070 -0.005 0.000 2.741 151 H HA -0.155 4.404 4.556 0.005 0.000 0.305 151 H C 1.194 176.525 175.328 0.004 0.000 1.169 151 H CA 0.394 56.451 56.048 0.016 0.000 1.144 151 H CB -1.846 27.913 29.762 -0.006 0.000 1.397 151 H HN 0.336 nan 8.280 nan 0.000 0.409 152 V N 0.078 120.021 119.914 0.049 0.000 2.332 152 V HA -0.321 3.802 4.120 0.004 0.000 0.248 152 V C 2.697 178.848 176.094 0.094 0.000 1.055 152 V CA 2.155 64.421 62.300 -0.056 0.000 1.038 152 V CB -0.723 30.900 31.823 -0.332 0.000 0.651 152 V HN 0.712 nan 8.190 nan 0.000 0.450 153 A N -0.084 122.924 122.820 0.314 0.000 1.892 153 A HA -0.295 4.028 4.320 0.004 0.000 0.218 153 A C 2.134 179.748 177.584 0.050 0.000 1.188 153 A CA 2.120 54.283 52.037 0.211 0.000 0.631 153 A CB -0.584 18.507 19.000 0.153 0.000 0.822 153 A HN 0.656 nan 8.150 nan 0.000 0.447 154 E N -1.240 119.000 120.200 0.067 0.000 2.265 154 E HA -0.240 4.113 4.350 0.004 0.000 0.196 154 E C 2.094 178.703 176.600 0.015 0.000 0.996 154 E CA 1.304 57.730 56.400 0.043 0.000 0.832 154 E CB -0.065 29.693 29.700 0.097 0.000 0.756 154 E HN 0.735 nan 8.360 nan 0.000 0.491 155 Q N 0.498 120.300 119.800 0.003 0.000 2.204 155 Q HA 0.046 4.389 4.340 0.004 0.000 0.198 155 Q C 1.948 177.939 176.000 -0.015 0.000 0.946 155 Q CA 0.499 56.287 55.803 -0.025 0.000 0.859 155 Q CB 0.124 28.821 28.738 -0.069 0.000 0.946 155 Q HN 0.232 nan 8.270 nan 0.000 0.474 156 L N 0.088 121.294 121.223 -0.028 0.000 2.046 156 L HA -0.153 4.190 4.340 0.004 0.000 0.208 156 L C 2.608 179.501 176.870 0.038 0.000 1.077 156 L CA 1.344 56.185 54.840 0.003 0.000 0.747 156 L CB -0.323 41.704 42.059 -0.054 0.000 0.896 156 L HN 0.232 nan 8.230 nan 0.000 0.432 157 R N -0.046 120.442 120.500 -0.021 0.000 2.103 157 R HA -0.224 4.119 4.340 0.004 0.000 0.242 157 R C 2.137 178.384 176.300 -0.087 0.000 1.142 157 R CA 1.653 57.713 56.100 -0.068 0.000 0.960 157 R CB -0.239 30.016 30.300 -0.075 0.000 0.858 157 R HN 0.394 nan 8.270 nan 0.000 0.439 158 A N -0.429 122.370 122.820 -0.035 0.000 2.066 158 A HA -0.165 4.158 4.320 0.004 0.000 0.218 158 A C 1.793 179.386 177.584 0.015 0.000 1.157 158 A CA 0.875 52.895 52.037 -0.028 0.000 0.670 158 A CB -0.499 18.500 19.000 -0.003 0.000 0.804 158 A HN 0.592 nan 8.150 nan 0.000 0.453 159 Y N 0.510 120.779 120.300 -0.052 0.000 2.153 159 Y HA -0.010 4.543 4.550 0.004 0.000 0.289 159 Y C 1.852 177.773 175.900 0.035 0.000 1.119 159 Y CA 1.496 59.590 58.100 -0.009 0.000 1.116 159 Y CB -0.561 37.875 38.460 -0.040 0.000 1.004 159 Y HN 0.176 nan 8.280 nan 0.000 0.501 160 L N 0.262 121.324 121.223 -0.268 0.000 1.989 160 L HA -0.218 4.124 4.340 0.004 0.000 0.211 160 L C 2.426 179.129 176.870 -0.278 0.000 1.071 160 L CA 2.066 56.769 54.840 -0.229 0.000 0.749 160 L CB -0.689 41.387 42.059 0.028 0.000 0.890 160 L HN 0.253 nan 8.230 nan 0.000 0.431 161 E N -0.238 119.662 120.200 -0.500 0.000 2.107 161 E HA -0.104 4.249 4.350 0.004 0.000 0.191 161 E C 1.934 178.318 176.600 -0.360 0.000 0.982 161 E CA 0.989 56.883 56.400 -0.842 0.000 0.809 161 E CB -0.054 29.174 29.700 -0.786 0.000 0.756 161 E HN 0.590 nan 8.360 nan 0.000 0.459 162 G N 0.508 109.188 108.800 -0.200 0.000 2.651 162 G HA2 -0.161 3.802 3.960 0.004 0.000 0.226 162 G HA3 -0.161 3.802 3.960 0.004 0.000 0.226 162 G C 1.503 176.406 174.900 0.006 0.000 1.542 162 G CA 0.692 45.750 45.100 -0.070 0.000 0.868 162 G HN 0.267 nan 8.290 nan 0.000 0.588 163 T N -0.727 113.863 114.554 0.061 0.000 2.759 163 T HA -0.236 4.116 4.350 0.004 0.000 0.269 163 T C 2.348 177.181 174.700 0.221 0.000 1.042 163 T CA 2.328 64.563 62.100 0.225 0.000 1.140 163 T CB -0.898 68.157 68.868 0.311 0.000 0.864 163 T HN 0.305 nan 8.240 nan 0.000 0.455 164 c N 0.430 118.936 118.600 -0.155 0.000 2.432 164 c HA 0.017 4.590 4.570 0.004 0.000 0.277 164 c C 2.738 176.887 174.090 0.098 0.000 1.249 164 c CA 0.900 57.156 56.329 -0.121 0.000 1.725 164 c CB -1.383 40.868 42.510 -0.432 0.000 2.028 164 c HN 0.511 nan 8.230 nan 0.000 0.477 165 V N 0.824 120.776 119.914 0.062 0.000 2.237 165 V HA -0.192 3.931 4.120 0.004 0.000 0.245 165 V C 2.534 178.640 176.094 0.019 0.000 1.046 165 V CA 2.548 64.896 62.300 0.080 0.000 1.007 165 V CB -1.003 30.892 31.823 0.120 0.000 0.638 165 V HN 0.620 nan 8.190 nan 0.000 0.445 166 E N -0.595 119.619 120.200 0.023 0.000 2.114 166 E HA -0.277 4.076 4.350 0.004 0.000 0.199 166 E C 1.822 178.239 176.600 -0.305 0.000 1.008 166 E CA 2.201 58.545 56.400 -0.093 0.000 0.810 166 E CB -0.360 29.312 29.700 -0.045 0.000 0.739 166 E HN 0.685 nan 8.360 nan 0.000 0.456 167 W N -0.329 120.877 121.300 -0.155 0.000 2.476 167 W HA 0.035 4.698 4.660 0.004 0.000 0.281 167 W C 2.060 178.202 176.519 -0.627 0.000 1.230 167 W CA 0.713 57.831 57.345 -0.379 0.000 1.287 167 W CB -0.586 28.737 29.460 -0.227 0.000 1.108 167 W HN 0.199 nan 8.180 nan 0.000 0.567 168 L N 1.098 122.222 121.223 -0.165 0.000 2.017 168 L HA -0.132 4.210 4.340 0.004 0.000 0.208 168 L C 2.327 178.980 176.870 -0.362 0.000 1.073 168 L CA 1.928 56.674 54.840 -0.157 0.000 0.745 168 L CB -0.752 41.262 42.059 -0.075 0.000 0.894 168 L HN -0.094 nan 8.230 nan 0.000 0.432 169 R N -0.624 119.639 120.500 -0.396 0.000 2.091 169 R HA -0.208 4.135 4.340 0.004 0.000 0.238 169 R C 2.479 178.552 176.300 -0.378 0.000 1.136 169 R CA 1.890 57.696 56.100 -0.490 0.000 0.959 169 R CB -0.673 29.492 30.300 -0.225 0.000 0.856 169 R HN 0.504 nan 8.270 nan 0.000 0.437 170 R N 0.763 121.030 120.500 -0.389 0.000 2.080 170 R HA -0.178 4.165 4.340 0.004 0.000 0.236 170 R C 2.133 178.350 176.300 -0.139 0.000 1.137 170 R CA 1.966 57.863 56.100 -0.339 0.000 0.943 170 R CB -1.849 28.076 30.300 -0.626 0.000 0.846 170 R HN 0.243 nan 8.270 nan 0.000 0.431 171 Y N 1.212 121.457 120.300 -0.092 0.000 2.128 171 Y HA -0.094 4.459 4.550 0.004 0.000 0.284 171 Y C 2.401 178.056 175.900 -0.407 0.000 1.154 171 Y CA 1.054 59.120 58.100 -0.057 0.000 1.149 171 Y CB -1.072 37.415 38.460 0.045 0.000 0.976 171 Y HN 0.113 nan 8.280 nan 0.000 0.505 172 L N -0.432 120.580 121.223 -0.352 0.000 1.990 172 L HA -0.251 4.091 4.340 0.004 0.000 0.213 172 L C 2.541 179.245 176.870 -0.277 0.000 1.072 172 L CA 1.974 56.503 54.840 -0.518 0.000 0.755 172 L CB -0.619 40.910 42.059 -0.883 0.000 0.889 172 L HN 0.119 nan 8.230 nan 0.000 0.432 173 E N 0.860 120.971 120.200 -0.147 0.000 2.051 173 E HA -0.209 4.144 4.350 0.004 0.000 0.192 173 E C 1.782 178.375 176.600 -0.013 0.000 0.991 173 E CA 1.895 58.304 56.400 0.015 0.000 0.799 173 E CB -0.202 29.539 29.700 0.067 0.000 0.748 173 E HN 0.499 nan 8.360 nan 0.000 0.449 174 N N -1.207 117.490 118.700 -0.005 0.000 2.331 174 N HA -0.013 4.730 4.740 0.004 0.000 0.180 174 N C 1.328 176.850 175.510 0.020 0.000 1.019 174 N CA 0.848 53.934 53.050 0.060 0.000 0.881 174 N CB 0.018 38.606 38.487 0.168 0.000 0.972 174 N HN 0.200 nan 8.380 nan 0.000 0.435 175 G N 0.581 109.264 108.800 -0.194 0.000 3.434 175 G HA2 -0.004 3.959 3.960 0.004 0.000 0.258 175 G HA3 -0.004 3.959 3.960 0.004 0.000 0.258 175 G C 0.953 175.608 174.900 -0.408 0.000 1.128 175 G CA -0.351 44.440 45.100 -0.516 0.000 0.792 175 G HN 0.103 nan 8.290 nan 0.000 0.539 176 K N 0.533 120.812 120.400 -0.202 0.000 2.031 176 K HA -0.342 3.980 4.320 0.004 0.000 0.228 176 K C 2.560 179.100 176.600 -0.099 0.000 1.050 176 K CA 2.883 59.107 56.287 -0.105 0.000 0.980 176 K CB -0.324 32.164 32.500 -0.019 0.000 0.738 176 K HN 0.329 nan 8.250 nan 0.000 0.451 177 E N -0.168 119.989 120.200 -0.071 0.000 2.114 177 E HA -0.233 4.120 4.350 0.004 0.000 0.199 177 E C 1.949 178.504 176.600 -0.075 0.000 1.008 177 E CA 2.319 58.691 56.400 -0.047 0.000 0.810 177 E CB -1.322 nan 29.700 nan 0.000 0.739 177 E HN 0.681 nan 8.360 nan 0.000 0.456 178 T N 0.144 114.612 114.554 -0.144 0.000 2.781 178 T HA 0.133 4.485 4.350 0.004 0.000 0.252 178 T C 2.240 176.813 174.700 -0.212 0.000 1.039 178 T CA 1.038 63.035 62.100 -0.172 0.000 1.147 178 T CB -0.234 68.538 68.868 -0.160 0.000 0.865 178 T HN 0.332 nan 8.240 nan 0.000 0.423 179 L N 0.763 121.795 121.223 -0.317 0.000 2.027 179 L HA -0.018 4.325 4.340 0.004 0.000 0.206 179 L C 1.656 178.505 176.870 -0.034 0.000 1.074 179 L CA 1.200 55.892 54.840 -0.247 0.000 0.745 179 L CB -0.522 41.230 42.059 -0.511 0.000 0.898 179 L HN 0.246 nan 8.230 nan 0.000 0.433 180 Q N 1.451 121.236 119.800 -0.026 0.000 3.170 180 Q HA 0.129 4.471 4.340 0.004 0.000 0.346 180 Q C -0.297 175.782 176.000 0.132 0.000 1.333 180 Q CA -0.097 55.783 55.803 0.128 0.000 0.958 180 Q CB 0.030 28.852 28.738 0.139 0.000 1.600 180 Q HN 0.403 nan 8.270 nan 0.000 0.482 181 R N -1.587 119.016 120.500 0.171 0.000 2.808 181 R HA 0.641 4.983 4.340 0.004 0.000 0.272 181 R C -1.245 175.226 176.300 0.285 0.000 0.995 181 R CA -0.676 55.526 56.100 0.170 0.000 0.917 181 R CB 1.663 32.017 30.300 0.090 0.000 1.217 181 R HN -0.132 nan 8.270 nan 0.000 0.471 182 T N 1.659 116.359 114.554 0.243 0.000 2.985 182 T HA 0.226 4.579 4.350 0.004 0.000 0.315 182 T C -1.656 173.205 174.700 0.270 0.000 1.001 182 T CA -0.733 61.538 62.100 0.284 0.000 1.016 182 T CB 1.062 70.046 68.868 0.194 0.000 0.993 182 T HN 0.473 nan 8.240 nan 0.000 0.454 183 D N 2.879 123.487 120.400 0.346 0.000 2.359 183 D HA 0.543 5.186 4.640 0.004 0.000 0.230 183 D C 0.274 176.732 176.300 0.263 0.000 1.118 183 D CA -0.218 53.941 54.000 0.266 0.000 0.844 183 D CB 1.344 42.300 40.800 0.260 0.000 1.059 183 D HN 0.654 nan 8.370 nan 0.000 0.493 184 A N 4.144 127.069 122.820 0.174 0.000 2.366 184 A HA 0.483 4.806 4.320 0.004 0.000 0.249 184 A C -2.149 175.435 177.584 0.001 0.000 1.084 184 A CA -1.021 51.062 52.037 0.076 0.000 0.794 184 A CB -0.012 19.049 19.000 0.102 0.000 1.034 184 A HN 0.352 nan 8.150 nan 0.000 0.491 185 P HA 0.196 nan 4.420 nan 0.000 0.276 185 P C -1.099 176.246 177.300 0.074 0.000 1.230 185 P CA -0.092 63.016 63.100 0.015 0.000 0.776 185 P CB 0.592 32.184 31.700 -0.181 0.000 0.888 186 K N 2.217 122.701 120.400 0.140 0.000 2.250 186 K HA 0.268 4.591 4.320 0.004 0.000 0.280 186 K C 0.660 177.371 176.600 0.185 0.000 1.098 186 K CA -0.303 56.057 56.287 0.121 0.000 0.916 186 K CB 0.309 32.865 32.500 0.094 0.000 1.209 186 K HN 0.492 nan 8.250 nan 0.000 0.461 187 T N 0.141 114.794 114.554 0.165 0.000 2.902 187 T HA 0.424 4.777 4.350 0.004 0.000 0.280 187 T C -0.048 174.833 174.700 0.301 0.000 0.992 187 T CA -0.725 61.507 62.100 0.221 0.000 1.015 187 T CB 1.233 70.163 68.868 0.105 0.000 1.044 187 T HN 0.755 nan 8.240 nan 0.000 0.520 188 H N -0.549 118.603 119.070 0.137 0.000 2.894 188 H HA 0.458 5.017 4.556 0.004 0.000 0.282 188 H C -2.101 173.364 175.328 0.228 0.000 1.448 188 H CA -1.170 54.957 56.048 0.131 0.000 1.158 188 H CB 1.134 30.929 29.762 0.056 0.000 1.818 188 H HN 0.826 nan 8.280 nan 0.000 0.493 189 M N 1.962 121.642 119.600 0.134 0.000 2.457 189 M HA 0.445 4.928 4.480 0.004 0.000 0.300 189 M C -1.018 175.423 176.300 0.236 0.000 1.141 189 M CA -0.380 55.024 55.300 0.174 0.000 0.901 189 M CB 2.328 35.136 32.600 0.348 0.000 1.687 189 M HN 0.960 nan 8.290 nan 0.000 0.449 190 T N -0.855 113.759 114.554 0.100 0.000 2.940 190 T HA 0.515 4.867 4.350 0.004 0.000 0.288 190 T C -1.076 173.448 174.700 -0.293 0.000 1.045 190 T CA -0.624 61.488 62.100 0.019 0.000 1.018 190 T CB 1.576 70.501 68.868 0.096 0.000 1.151 190 T HN 0.777 nan 8.240 nan 0.000 0.529 191 H N 0.089 118.893 119.070 -0.443 0.000 3.078 191 H HA 0.442 5.000 4.556 0.004 0.000 0.319 191 H C -0.804 174.359 175.328 -0.275 0.000 0.995 191 H CA -0.165 55.535 56.048 -0.580 0.000 1.417 191 H CB 0.330 29.556 29.762 -0.893 0.000 1.598 191 H HN 1.093 nan 8.280 nan 0.000 0.515 192 H N 1.708 120.478 119.070 -0.499 0.000 2.533 192 H HA 0.907 5.465 4.556 0.004 0.000 0.343 192 H C -0.978 174.078 175.328 -0.453 0.000 1.160 192 H CA -0.330 55.514 56.048 -0.341 0.000 1.218 192 H CB 1.950 nan 29.762 nan 0.000 1.566 192 H HN 0.882 nan 8.280 nan 0.000 0.522 193 A N 1.031 123.692 122.820 -0.265 0.000 2.530 193 A HA 0.528 4.851 4.320 0.004 0.000 0.297 193 A C -0.385 177.128 177.584 -0.118 0.000 1.059 193 A CA 0.241 52.143 52.037 -0.226 0.000 0.782 193 A CB 0.732 19.610 19.000 -0.203 0.000 1.301 193 A HN 1.102 nan 8.150 nan 0.000 0.394 194 V N 0.866 120.714 119.914 -0.110 0.000 3.346 194 V HA 0.349 4.472 4.120 0.004 0.000 0.309 194 V C 0.727 176.797 176.094 -0.039 0.000 1.457 194 V CA 0.986 63.249 62.300 -0.061 0.000 1.069 194 V CB 0.328 32.117 31.823 -0.057 0.000 0.944 194 V HN 0.923 nan 8.190 nan 0.000 0.449 195 S N -0.601 115.065 115.700 -0.057 0.000 2.627 195 S HA 0.471 4.943 4.470 0.004 0.000 0.283 195 S C -0.742 173.867 174.600 0.016 0.000 1.127 195 S CA -0.389 57.808 58.200 -0.005 0.000 0.863 195 S CB 2.129 65.317 63.200 -0.020 0.000 1.121 195 S HN 0.212 nan 8.310 nan 0.000 0.479 196 D N 0.857 121.324 120.400 0.111 0.000 2.538 196 D HA 0.282 4.925 4.640 0.004 0.000 0.234 196 D C 0.841 177.248 176.300 0.179 0.000 1.191 196 D CA 0.376 54.442 54.000 0.110 0.000 0.828 196 D CB 0.047 40.899 40.800 0.088 0.000 0.981 196 D HN 0.607 nan 8.370 nan 0.000 0.490 197 H N -2.633 116.434 119.070 -0.005 0.000 3.826 197 H HA 0.268 4.827 4.556 0.004 0.000 0.256 197 H C -0.303 175.014 175.328 -0.018 0.000 1.087 197 H CA -0.196 55.849 56.048 -0.004 0.000 1.166 197 H CB 0.568 30.327 29.762 -0.005 0.000 1.362 197 H HN 0.025 nan 8.280 nan 0.000 0.803 198 E N 1.041 120.918 120.200 -0.538 0.000 2.256 198 E HA 0.726 5.078 4.350 0.004 0.000 0.268 198 E C -1.344 175.062 176.600 -0.323 0.000 0.877 198 E CA -0.863 55.266 56.400 -0.451 0.000 0.757 198 E CB 2.810 32.150 29.700 -0.601 0.000 1.183 198 E HN 0.433 nan 8.360 nan 0.000 0.418 199 A N 2.261 124.895 122.820 -0.310 0.000 2.374 199 A HA 0.548 4.871 4.320 0.004 0.000 0.305 199 A C -0.513 176.765 177.584 -0.511 0.000 1.053 199 A CA -0.684 51.093 52.037 -0.434 0.000 0.726 199 A CB 1.510 20.232 19.000 -0.464 0.000 1.229 199 A HN 0.459 nan 8.150 nan 0.000 0.431 200 T N 2.518 116.757 114.554 -0.525 0.000 2.780 200 T HA 0.448 4.800 4.350 0.004 0.000 0.294 200 T C -0.491 173.872 174.700 -0.563 0.000 0.949 200 T CA 0.083 61.894 62.100 -0.482 0.000 1.074 200 T CB 0.467 69.121 68.868 -0.358 0.000 0.910 200 T HN 0.391 nan 8.240 nan 0.000 0.501 201 L N 3.968 124.843 121.223 -0.580 0.000 2.276 201 L HA 0.474 4.817 4.340 0.004 0.000 0.286 201 L C 0.176 176.912 176.870 -0.223 0.000 1.024 201 L CA -0.304 54.227 54.840 -0.516 0.000 0.826 201 L CB 0.910 42.544 42.059 -0.709 0.000 1.211 201 L HN 0.501 nan 8.230 nan 0.000 0.422 202 R N 3.762 124.205 120.500 -0.095 0.000 2.338 202 R HA 0.511 4.853 4.340 0.004 0.000 0.317 202 R C -1.215 175.149 176.300 0.107 0.000 0.968 202 R CA -0.433 55.648 56.100 -0.032 0.000 0.849 202 R CB 1.112 31.187 30.300 -0.376 0.000 1.128 202 R HN 0.714 nan 8.270 nan 0.000 0.448 203 c N 6.732 125.393 118.600 0.101 0.000 2.303 203 c HA 0.616 5.189 4.570 0.004 0.000 0.326 203 c C -1.021 173.005 174.090 -0.107 0.000 1.285 203 c CA -0.703 55.593 56.329 -0.055 0.000 1.675 203 c CB -0.482 41.750 42.510 -0.462 0.000 2.289 203 c HN 0.900 nan 8.230 nan 0.000 0.512 204 W N 3.790 124.991 121.300 -0.164 0.000 2.578 204 W HA 0.669 5.331 4.660 0.004 0.000 0.353 204 W C -0.064 176.492 176.519 0.061 0.000 1.088 204 W CA -0.464 56.869 57.345 -0.021 0.000 1.235 204 W CB 1.506 30.904 29.460 -0.103 0.000 1.362 204 W HN 0.937 nan 8.180 nan 0.000 0.592 205 A N 2.991 126.085 122.820 0.456 0.000 2.446 205 A HA 0.800 5.123 4.320 0.004 0.000 0.282 205 A C -1.484 176.469 177.584 0.615 0.000 1.102 205 A CA -0.523 51.728 52.037 0.357 0.000 0.737 205 A CB 0.349 19.393 19.000 0.074 0.000 1.212 205 A HN 0.634 nan 8.150 nan 0.000 0.434 206 L N 0.748 122.286 121.223 0.524 0.000 2.283 206 L HA 0.617 4.959 4.340 0.004 0.000 0.259 206 L C 0.743 177.792 176.870 0.299 0.000 1.027 206 L CA -1.084 54.002 54.840 0.410 0.000 0.828 206 L CB 1.879 44.115 42.059 0.295 0.000 1.380 206 L HN 0.807 nan 8.230 nan 0.000 0.425 207 S N 0.465 116.230 115.700 0.108 0.000 3.521 207 S HA -0.223 4.250 4.470 0.004 0.000 0.362 207 S C -0.366 174.317 174.600 0.139 0.000 1.044 207 S CA 0.943 59.180 58.200 0.062 0.000 1.091 207 S CB -2.044 61.200 63.200 0.073 0.000 0.908 207 S HN 0.530 nan 8.310 nan 0.000 0.473 208 F N -1.084 118.955 119.950 0.147 0.000 2.470 208 F HA 0.874 5.404 4.527 0.005 0.000 0.329 208 F C -0.471 175.562 175.800 0.389 0.000 1.072 208 F CA -1.660 56.400 58.000 0.100 0.000 0.989 208 F CB 0.852 39.709 39.000 -0.238 0.000 1.193 208 F HN 0.068 nan 8.300 nan 0.000 0.481 209 Y N 3.324 123.924 120.300 0.500 0.000 2.480 209 Y HA 0.457 5.009 4.550 0.005 0.000 0.329 209 Y C -2.814 173.356 175.900 0.450 0.000 1.127 209 Y CA -2.267 56.121 58.100 0.479 0.000 1.037 209 Y CB 2.277 40.938 38.460 0.335 0.000 1.320 209 Y HN 0.529 nan 8.280 nan 0.000 0.446 210 P HA 0.099 nan 4.420 nan 0.000 0.291 210 P C -0.148 176.923 177.300 -0.381 0.000 1.287 210 P CA 0.630 63.168 63.100 -0.937 0.000 0.767 210 P CB 0.654 31.943 31.700 -0.685 0.000 1.290 211 A N -1.776 120.558 122.820 -0.811 0.000 2.208 211 A HA -0.011 4.311 4.320 0.004 0.000 0.209 211 A C 1.099 178.544 177.584 -0.232 0.000 1.161 211 A CA 0.628 52.125 52.037 -0.900 0.000 0.782 211 A CB -0.690 17.267 19.000 -1.738 0.000 0.816 211 A HN 0.362 nan 8.150 nan 0.000 0.477 212 E N 0.414 120.474 120.200 -0.232 0.000 2.299 212 E HA 0.416 4.769 4.350 0.004 0.000 0.272 212 E C -1.094 175.418 176.600 -0.147 0.000 1.043 212 E CA 0.369 56.655 56.400 -0.190 0.000 0.895 212 E CB 0.366 29.928 29.700 -0.230 0.000 1.011 212 E HN 0.494 nan 8.360 nan 0.000 0.432 213 I N 2.209 122.701 120.570 -0.131 0.000 2.842 213 I HA 0.192 4.365 4.170 0.004 0.000 0.297 213 I C -1.155 174.881 176.117 -0.134 0.000 1.380 213 I CA -0.332 60.873 61.300 -0.158 0.000 1.018 213 I CB 2.386 40.140 38.000 -0.410 0.000 1.311 213 I HN 0.221 nan 8.210 nan 0.000 0.439 214 T N 6.758 121.242 114.554 -0.118 0.000 2.847 214 T HA 0.529 4.881 4.350 0.004 0.000 0.291 214 T C -0.969 173.676 174.700 -0.091 0.000 0.998 214 T CA -0.305 61.742 62.100 -0.089 0.000 0.967 214 T CB 1.231 70.060 68.868 -0.066 0.000 0.954 214 T HN 0.228 nan 8.240 nan 0.000 0.441 215 L N 4.283 125.450 121.223 -0.093 0.000 2.325 215 L HA 0.683 5.025 4.340 0.004 0.000 0.281 215 L C -0.346 176.471 176.870 -0.088 0.000 1.004 215 L CA 0.036 54.807 54.840 -0.115 0.000 0.823 215 L CB 1.494 43.476 42.059 -0.128 0.000 1.236 215 L HN 0.748 nan 8.230 nan 0.000 0.415 216 T N 0.471 114.975 114.554 -0.083 0.000 2.952 216 T HA 0.398 4.751 4.350 0.004 0.000 0.305 216 T C -1.007 173.732 174.700 0.065 0.000 1.064 216 T CA -0.596 61.507 62.100 0.006 0.000 1.008 216 T CB 0.797 69.689 68.868 0.040 0.000 1.078 216 T HN 0.390 nan 8.240 nan 0.000 0.459 217 W N 1.573 122.965 121.300 0.153 0.000 2.438 217 W HA 0.574 5.237 4.660 0.005 0.000 0.324 217 W C 0.359 177.006 176.519 0.213 0.000 1.119 217 W CA -0.532 56.935 57.345 0.203 0.000 1.221 217 W CB 1.323 30.876 29.460 0.155 0.000 1.253 217 W HN 0.509 nan 8.180 nan 0.000 0.555 218 Q N 2.299 122.471 119.800 0.620 0.000 2.421 218 Q HA 0.478 4.821 4.340 0.004 0.000 0.280 218 Q C -1.022 175.121 176.000 0.239 0.000 1.085 218 Q CA -1.324 54.684 55.803 0.341 0.000 0.807 218 Q CB 3.188 32.072 28.738 0.244 0.000 1.405 218 Q HN 0.395 nan 8.270 nan 0.000 0.419 219 R N 1.548 122.046 120.500 -0.003 0.000 2.439 219 R HA 0.177 4.520 4.340 0.004 0.000 0.310 219 R C -0.868 175.339 176.300 -0.156 0.000 0.955 219 R CA -0.068 55.840 56.100 -0.320 0.000 0.853 219 R CB 0.649 30.630 30.300 -0.531 0.000 1.171 219 R HN 0.714 nan 8.270 nan 0.000 0.449 220 D N 3.088 123.412 120.400 -0.127 0.000 3.067 220 D HA -0.214 4.429 4.640 0.004 0.000 0.216 220 D C 0.621 176.914 176.300 -0.011 0.000 1.162 220 D CA 1.992 55.959 54.000 -0.055 0.000 0.960 220 D CB -0.780 39.980 40.800 -0.067 0.000 1.129 220 D HN 1.038 nan 8.370 nan 0.000 0.408 221 G N -1.565 107.242 108.800 0.012 0.000 2.168 221 G HA2 0.046 4.009 3.960 0.004 0.000 0.197 221 G HA3 0.046 4.009 3.960 0.004 0.000 0.197 221 G C 0.048 174.946 174.900 -0.004 0.000 0.997 221 G CA 0.840 45.950 45.100 0.017 0.000 0.658 221 G HN 0.915 nan 8.290 nan 0.000 0.513 222 E N 0.380 120.578 120.200 -0.003 0.000 2.151 222 E HA 0.661 5.014 4.350 0.004 0.000 0.275 222 E C 0.058 176.672 176.600 0.023 0.000 0.936 222 E CA 0.648 57.047 56.400 -0.002 0.000 0.777 222 E CB 0.174 29.868 29.700 -0.009 0.000 1.108 222 E HN 1.635 nan 8.360 nan 0.000 0.401 223 D N 1.258 121.668 120.400 0.016 0.000 2.583 223 D HA 0.189 4.832 4.640 0.004 0.000 0.232 223 D C 0.581 176.927 176.300 0.076 0.000 1.128 223 D CA 0.559 54.582 54.000 0.039 0.000 0.859 223 D CB 0.478 nan 40.800 nan 0.000 1.169 223 D HN 0.473 nan 8.370 nan 0.000 0.481 224 Q N 0.145 120.027 119.800 0.137 0.000 2.188 224 Q HA 0.127 4.470 4.340 0.004 0.000 0.212 224 Q C 2.271 178.351 176.000 0.133 0.000 0.846 224 Q CA 0.825 56.724 55.803 0.159 0.000 0.989 224 Q CB -0.321 28.578 28.738 0.267 0.000 1.114 224 Q HN 0.848 nan 8.270 nan 0.000 0.488 225 T N -2.924 111.690 114.554 0.100 0.000 2.522 225 T HA -0.407 3.946 4.350 0.004 0.000 0.253 225 T C 1.761 176.498 174.700 0.062 0.000 1.218 225 T CA 2.545 64.690 62.100 0.074 0.000 1.155 225 T CB -0.882 68.012 68.868 0.043 0.000 0.855 225 T HN 0.446 nan 8.240 nan 0.000 0.435 226 Q N 1.228 121.056 119.800 0.047 0.000 2.437 226 Q HA 0.010 4.352 4.340 0.004 0.000 0.210 226 Q C 1.593 177.613 176.000 0.033 0.000 0.972 226 Q CA 1.715 57.538 55.803 0.033 0.000 0.903 226 Q CB -0.823 27.930 28.738 0.024 0.000 0.967 226 Q HN 0.938 nan 8.270 nan 0.000 0.486 227 D N -0.842 119.585 120.400 0.045 0.000 2.402 227 D HA 0.165 4.808 4.640 0.004 0.000 0.216 227 D C -0.474 175.837 176.300 0.018 0.000 1.128 227 D CA 0.244 54.260 54.000 0.027 0.000 0.833 227 D CB 1.175 41.995 40.800 0.033 0.000 0.971 227 D HN 0.306 nan 8.370 nan 0.000 0.503 228 T N 0.481 115.071 114.554 0.060 0.000 2.779 228 T HA 0.222 4.575 4.350 0.004 0.000 0.280 228 T C -0.361 174.393 174.700 0.090 0.000 0.987 228 T CA -0.716 61.445 62.100 0.102 0.000 0.966 228 T CB 2.096 71.094 68.868 0.217 0.000 0.933 228 T HN -0.014 nan 8.240 nan 0.000 0.442 229 E N 3.156 123.422 120.200 0.109 0.000 2.052 229 E HA 0.310 4.663 4.350 0.004 0.000 0.283 229 E C -1.127 175.512 176.600 0.064 0.000 1.071 229 E CA -0.635 55.818 56.400 0.089 0.000 0.851 229 E CB 0.339 30.132 29.700 0.156 0.000 1.066 229 E HN 0.300 nan 8.360 nan 0.000 0.396 230 L N 6.657 127.852 121.223 -0.046 0.000 2.280 230 L HA 0.275 4.617 4.340 0.004 0.000 0.287 230 L C -0.723 175.970 176.870 -0.295 0.000 1.023 230 L CA -0.824 53.937 54.840 -0.131 0.000 0.819 230 L CB 1.468 43.490 42.059 -0.063 0.000 1.212 230 L HN 0.387 nan 8.230 nan 0.000 0.420 231 V N 1.861 121.440 119.914 -0.558 0.000 2.607 231 V HA 0.471 4.594 4.120 0.004 0.000 0.289 231 V C 0.362 176.251 176.094 -0.341 0.000 1.053 231 V CA -0.825 61.120 62.300 -0.592 0.000 0.996 231 V CB 1.184 32.375 31.823 -1.053 0.000 0.995 231 V HN 0.879 nan 8.190 nan 0.000 0.476 232 E N 2.400 122.462 120.200 -0.229 0.000 2.442 232 E HA 0.082 4.434 4.350 0.004 0.000 0.262 232 E C 0.039 176.589 176.600 -0.082 0.000 1.004 232 E CA -0.120 56.205 56.400 -0.126 0.000 0.928 232 E CB 0.532 30.176 29.700 -0.093 0.000 0.937 232 E HN 0.916 nan 8.360 nan 0.000 0.446 233 T N 5.060 119.609 114.554 -0.008 0.000 2.905 233 T HA -0.025 4.327 4.350 0.004 0.000 0.299 233 T C 0.154 174.924 174.700 0.117 0.000 1.024 233 T CA 0.428 62.593 62.100 0.108 0.000 1.151 233 T CB 0.049 69.001 68.868 0.141 0.000 0.987 233 T HN 0.411 nan 8.240 nan 0.000 0.535 234 R N 3.604 124.192 120.500 0.147 0.000 2.686 234 R HA 0.526 4.869 4.340 0.004 0.000 0.286 234 R C -3.286 173.066 176.300 0.087 0.000 0.969 234 R CA -2.476 53.684 56.100 0.100 0.000 0.898 234 R CB 1.573 31.897 30.300 0.040 0.000 1.183 234 R HN 0.285 nan 8.270 nan 0.000 0.456 235 P HA 0.100 nan 4.420 nan 0.000 0.280 235 P C -0.015 177.176 177.300 -0.181 0.000 1.244 235 P CA -0.138 62.817 63.100 -0.242 0.000 0.784 235 P CB 1.660 33.233 31.700 -0.212 0.000 0.913 236 A N 3.065 125.733 122.820 -0.253 0.000 1.970 236 A HA 0.280 4.603 4.320 0.004 0.000 0.216 236 A C 1.669 179.183 177.584 -0.115 0.000 1.170 236 A CA 1.554 53.508 52.037 -0.137 0.000 0.645 236 A CB -1.202 17.715 19.000 -0.139 0.000 0.816 236 A HN 0.689 nan 8.150 nan 0.000 0.447 237 G N -0.325 108.379 108.800 -0.160 0.000 2.201 237 G HA2 -0.218 3.744 3.960 0.004 0.000 0.212 237 G HA3 -0.218 3.744 3.960 0.004 0.000 0.212 237 G C 0.225 175.061 174.900 -0.106 0.000 0.994 237 G CA 0.736 45.767 45.100 -0.114 0.000 0.644 237 G HN 0.782 nan 8.290 nan 0.000 0.508 238 D N -0.368 119.959 120.400 -0.122 0.000 2.479 238 D HA 0.461 5.104 4.640 0.004 0.000 0.218 238 D C 1.555 177.789 176.300 -0.111 0.000 1.177 238 D CA 0.351 54.294 54.000 -0.095 0.000 0.830 238 D CB -0.134 40.624 40.800 -0.070 0.000 1.014 238 D HN 1.557 nan 8.370 nan 0.000 0.503 239 G N -0.023 108.678 108.800 -0.165 0.000 2.163 239 G HA2 -0.179 3.783 3.960 0.004 0.000 0.213 239 G HA3 -0.179 3.783 3.960 0.004 0.000 0.213 239 G C 0.316 175.113 174.900 -0.171 0.000 0.991 239 G CA 0.182 45.183 45.100 -0.165 0.000 0.653 239 G HN 0.780 nan 8.290 nan 0.000 0.518 240 T N -1.625 112.762 114.554 -0.278 0.000 2.907 240 T HA 0.838 5.191 4.350 0.004 0.000 0.290 240 T C -0.418 173.893 174.700 -0.648 0.000 1.066 240 T CA -1.004 60.965 62.100 -0.217 0.000 1.012 240 T CB 2.412 71.230 68.868 -0.083 0.000 1.184 240 T HN 0.415 nan 8.240 nan 0.000 0.522 241 F N -0.124 119.507 119.950 -0.532 0.000 2.594 241 F HA 0.716 5.246 4.527 0.004 0.000 0.335 241 F C 0.577 175.830 175.800 -0.911 0.000 1.058 241 F CA -1.014 56.542 58.000 -0.740 0.000 0.981 241 F CB 1.766 40.300 39.000 -0.776 0.000 1.289 241 F HN 0.565 nan 8.300 nan 0.000 0.490 242 Q N 0.411 120.127 119.800 -0.140 0.000 2.544 242 Q HA 0.681 5.024 4.340 0.004 0.000 0.291 242 Q C -1.418 174.834 176.000 0.420 0.000 1.068 242 Q CA -1.317 54.626 55.803 0.233 0.000 0.785 242 Q CB 3.828 32.714 28.738 0.247 0.000 1.481 242 Q HN 0.563 nan 8.270 nan 0.000 0.430 243 K N 0.854 121.513 120.400 0.431 0.000 2.675 243 K HA 0.350 4.673 4.320 0.004 0.000 0.280 243 K C -2.215 174.465 176.600 0.133 0.000 0.993 243 K CA -0.538 55.860 56.287 0.186 0.000 0.863 243 K CB 1.634 34.262 32.500 0.214 0.000 1.438 243 K HN 0.782 nan 8.250 nan 0.000 0.389 244 W N 0.893 122.066 121.300 -0.212 0.000 3.363 244 W HA 0.750 5.413 4.660 0.004 0.000 0.306 244 W C -2.084 174.275 176.519 -0.267 0.000 1.253 244 W CA -0.905 56.194 57.345 -0.410 0.000 1.195 244 W CB 1.019 29.878 29.460 -1.002 0.000 1.366 244 W HN 0.697 nan 8.180 nan 0.000 0.551 245 A N 1.892 124.876 122.820 0.274 0.000 2.365 245 A HA 0.955 5.278 4.320 0.004 0.000 0.318 245 A C -1.142 176.790 177.584 0.580 0.000 1.091 245 A CA -0.475 51.767 52.037 0.342 0.000 0.763 245 A CB 1.431 20.497 19.000 0.110 0.000 1.248 245 A HN 1.441 nan 8.150 nan 0.000 0.442 246 A N 1.297 124.431 122.820 0.524 0.000 2.422 246 A HA 0.745 5.067 4.320 0.004 0.000 0.302 246 A C -0.556 176.994 177.584 -0.056 0.000 1.041 246 A CA -0.233 51.943 52.037 0.232 0.000 0.708 246 A CB 1.283 20.298 19.000 0.025 0.000 1.257 246 A HN 2.117 nan 8.150 nan 0.000 0.414 247 V N -0.020 119.602 119.914 -0.487 0.000 2.769 247 V HA 0.837 4.960 4.120 0.004 0.000 0.312 247 V C -0.300 175.443 176.094 -0.584 0.000 1.061 247 V CA -0.922 61.014 62.300 -0.608 0.000 0.931 247 V CB 1.456 32.655 31.823 -1.040 0.000 1.010 247 V HN 0.673 nan 8.190 nan 0.000 0.433 248 V N 3.539 123.200 119.914 -0.421 0.000 2.406 248 V HA 0.506 4.629 4.120 0.004 0.000 0.272 248 V C 0.045 175.899 176.094 -0.400 0.000 1.043 248 V CA -0.268 61.813 62.300 -0.365 0.000 0.915 248 V CB 1.222 32.906 31.823 -0.231 0.000 0.988 248 V HN 0.745 nan 8.190 nan 0.000 0.466 249 V N 7.261 126.923 119.914 -0.420 0.000 2.495 249 V HA 0.428 4.550 4.120 0.004 0.000 0.298 249 V C -2.495 173.511 176.094 -0.147 0.000 1.031 249 V CA -2.175 59.938 62.300 -0.311 0.000 0.871 249 V CB 2.143 33.713 31.823 -0.422 0.000 0.988 249 V HN 0.702 nan 8.190 nan 0.000 0.432 250 P HA 0.214 nan 4.420 nan 0.000 0.280 250 P C -0.154 177.166 177.300 0.034 0.000 1.244 250 P CA -0.216 62.885 63.100 0.001 0.000 0.784 250 P CB 0.541 32.274 31.700 0.055 0.000 0.913 251 S N 1.982 117.703 115.700 0.035 0.000 2.571 251 S HA 0.205 4.678 4.470 0.004 0.000 0.298 251 S C 1.527 176.176 174.600 0.083 0.000 1.280 251 S CA 0.481 58.723 58.200 0.069 0.000 1.052 251 S CB -0.727 62.518 63.200 0.075 0.000 0.799 251 S HN 0.984 nan 8.310 nan 0.000 0.501 252 G N 2.201 111.060 108.800 0.098 0.000 2.299 252 G HA2 -0.300 3.662 3.960 0.004 0.000 0.237 252 G HA3 -0.300 3.662 3.960 0.004 0.000 0.237 252 G C 0.671 175.636 174.900 0.108 0.000 1.027 252 G CA 0.358 45.513 45.100 0.092 0.000 0.619 252 G HN 0.688 nan 8.290 nan 0.000 0.513 253 Q N 0.390 120.265 119.800 0.126 0.000 2.482 253 Q HA 0.185 4.528 4.340 0.004 0.000 0.209 253 Q C 2.012 178.158 176.000 0.243 0.000 0.961 253 Q CA 0.870 56.769 55.803 0.160 0.000 0.945 253 Q CB 0.000 28.852 28.738 0.190 0.000 1.012 253 Q HN 0.650 nan 8.270 nan 0.000 0.515 254 E N 1.009 121.351 120.200 0.238 0.000 2.136 254 E HA -0.235 4.118 4.350 0.004 0.000 0.202 254 E C 1.748 178.553 176.600 0.342 0.000 1.019 254 E CA 1.229 57.814 56.400 0.308 0.000 0.819 254 E CB -0.034 29.910 29.700 0.408 0.000 0.739 254 E HN 0.258 nan 8.360 nan 0.000 0.458 255 Q N -0.860 119.086 119.800 0.244 0.000 2.437 255 Q HA -0.047 4.296 4.340 0.004 0.000 0.210 255 Q C 2.264 178.356 176.000 0.153 0.000 0.972 255 Q CA 1.489 57.405 55.803 0.188 0.000 0.903 255 Q CB -0.271 28.537 28.738 0.115 0.000 0.967 255 Q HN 0.424 nan 8.270 nan 0.000 0.486 256 R N -0.024 120.550 120.500 0.124 0.000 2.127 256 R HA 0.003 4.345 4.340 0.004 0.000 0.217 256 R C 0.514 176.779 176.300 -0.058 0.000 1.074 256 R CA 0.719 56.805 56.100 -0.022 0.000 0.991 256 R CB -0.759 29.442 30.300 -0.165 0.000 0.895 256 R HN 0.197 nan 8.270 nan 0.000 0.450 257 Y N 1.193 121.570 120.300 0.128 0.000 2.309 257 Y HA 0.414 4.966 4.550 0.004 0.000 0.327 257 Y C 0.768 176.896 175.900 0.380 0.000 1.172 257 Y CA 0.239 58.463 58.100 0.206 0.000 1.280 257 Y CB 1.813 40.271 38.460 -0.003 0.000 1.234 257 Y HN 0.253 nan 8.280 nan 0.000 0.512 258 T N -0.505 114.428 114.554 0.633 0.000 2.921 258 T HA 0.407 4.760 4.350 0.004 0.000 0.297 258 T C -0.989 173.799 174.700 0.147 0.000 1.013 258 T CA -0.912 61.403 62.100 0.359 0.000 0.990 258 T CB 0.802 69.775 68.868 0.175 0.000 1.023 258 T HN 0.792 nan 8.240 nan 0.000 0.447 259 c N 4.381 122.751 118.600 -0.384 0.000 2.350 259 c HA 0.595 5.168 4.570 0.004 0.000 0.348 259 c C -0.351 173.327 174.090 -0.686 0.000 1.260 259 c CA -0.294 55.565 56.329 -0.784 0.000 1.966 259 c CB -0.685 41.163 42.510 -1.102 0.000 2.380 259 c HN 0.996 nan 8.230 nan 0.000 0.535 260 H N 4.633 123.560 119.070 -0.237 0.000 2.800 260 H HA 0.414 4.973 4.556 0.004 0.000 0.322 260 H C -0.867 174.377 175.328 -0.139 0.000 0.979 260 H CA -0.319 55.652 56.048 -0.128 0.000 1.277 260 H CB 1.562 31.284 29.762 -0.067 0.000 1.484 260 H HN 0.496 nan 8.280 nan 0.000 0.512 261 V N 3.827 123.708 119.914 -0.056 0.000 2.398 261 V HA 0.204 4.327 4.120 0.004 0.000 0.286 261 V C 0.120 176.194 176.094 -0.032 0.000 1.026 261 V CA -0.565 61.691 62.300 -0.073 0.000 0.868 261 V CB 1.900 33.666 31.823 -0.095 0.000 0.982 261 V HN 0.697 nan 8.190 nan 0.000 0.443 262 Q N 2.975 122.752 119.800 -0.039 0.000 2.330 262 Q HA 0.649 4.992 4.340 0.004 0.000 0.269 262 Q C -1.390 174.612 176.000 0.003 0.000 1.022 262 Q CA -0.636 55.156 55.803 -0.018 0.000 0.796 262 Q CB 1.910 30.630 28.738 -0.030 0.000 1.271 262 Q HN 0.935 nan 8.270 nan 0.000 0.450 263 H N 0.663 119.670 119.070 -0.104 0.000 3.094 263 H HA 0.236 4.795 4.556 0.004 0.000 0.346 263 H C 0.351 175.642 175.328 -0.062 0.000 1.238 263 H CA 0.684 56.662 56.048 -0.117 0.000 1.209 263 H CB 1.335 31.002 29.762 -0.158 0.000 1.911 263 H HN 0.640 nan 8.280 nan 0.000 0.540 264 E N 2.088 122.015 120.200 -0.455 0.000 2.171 264 E HA -0.145 4.208 4.350 0.004 0.000 0.197 264 E C 1.878 178.482 176.600 0.007 0.000 0.997 264 E CA 1.735 58.008 56.400 -0.211 0.000 0.810 264 E CB -0.981 28.554 29.700 -0.275 0.000 0.738 264 E HN 0.762 nan 8.360 nan 0.000 0.467 265 G N -0.345 108.600 108.800 0.241 0.000 2.484 265 G HA2 0.217 4.180 3.960 0.004 0.000 0.218 265 G HA3 0.217 4.180 3.960 0.004 0.000 0.218 265 G C 0.826 175.820 174.900 0.157 0.000 1.130 265 G CA 0.319 45.572 45.100 0.254 0.000 0.784 265 G HN 0.458 nan 8.290 nan 0.000 0.543 266 L N 1.092 122.401 121.223 0.144 0.000 2.278 266 L HA 0.242 4.584 4.340 0.004 0.000 0.287 266 L C -1.287 175.612 176.870 0.047 0.000 1.072 266 L CA -1.652 53.236 54.840 0.079 0.000 0.819 266 L CB 1.733 43.832 42.059 0.067 0.000 1.176 266 L HN -0.041 nan 8.230 nan 0.000 0.435 267 P HA -0.093 nan 4.420 nan 0.000 0.215 267 P C 0.153 177.463 177.300 0.018 0.000 1.157 267 P CA 1.250 64.364 63.100 0.024 0.000 0.863 267 P CB 0.207 31.921 31.700 0.023 0.000 0.787 268 K N -0.034 120.378 120.400 0.020 0.000 2.324 268 K HA 0.542 4.864 4.320 0.004 0.000 0.253 268 K C -2.928 173.685 176.600 0.022 0.000 0.932 268 K CA -2.261 54.037 56.287 0.018 0.000 0.799 268 K CB -0.326 32.185 32.500 0.018 0.000 1.154 268 K HN -0.094 nan 8.250 nan 0.000 0.425 269 P HA 0.162 nan 4.420 nan 0.000 0.265 269 P C -0.499 176.818 177.300 0.028 0.000 1.193 269 P CA -0.240 62.877 63.100 0.027 0.000 0.765 269 P CB 0.354 32.075 31.700 0.035 0.000 0.823 270 L N 2.311 123.541 121.223 0.010 0.000 2.421 270 L HA 0.506 4.849 4.340 0.004 0.000 0.263 270 L C 0.496 177.335 176.870 -0.052 0.000 1.122 270 L CA -0.107 54.725 54.840 -0.013 0.000 0.804 270 L CB 0.808 42.853 42.059 -0.023 0.000 1.150 270 L HN 0.290 nan 8.230 nan 0.000 0.457 271 T N 2.576 117.074 114.554 -0.094 0.000 3.031 271 T HA 0.500 4.853 4.350 0.004 0.000 0.305 271 T C -0.550 174.054 174.700 -0.160 0.000 0.985 271 T CA -0.481 61.473 62.100 -0.243 0.000 1.008 271 T CB 1.135 69.907 68.868 -0.160 0.000 1.005 271 T HN 0.261 nan 8.240 nan 0.000 0.444 272 L N 2.731 123.837 121.223 -0.195 0.000 2.307 272 L HA 0.877 5.219 4.340 0.004 0.000 0.284 272 L C 0.641 177.529 176.870 0.030 0.000 1.023 272 L CA -1.046 53.759 54.840 -0.057 0.000 0.810 272 L CB 1.048 43.077 42.059 -0.049 0.000 1.231 272 L HN 0.700 nan 8.230 nan 0.000 0.423 273 R N 2.170 122.737 120.500 0.111 0.000 2.711 273 R HA 0.250 4.592 4.340 0.004 0.000 0.284 273 R C -0.881 175.598 176.300 0.298 0.000 0.968 273 R CA -0.711 55.513 56.100 0.205 0.000 0.924 273 R CB 1.375 31.754 30.300 0.131 0.000 1.162 273 R HN 0.917 nan 8.270 nan 0.000 0.465 274 W N 3.803 125.194 121.300 0.152 0.000 1.606 274 W HA 0.225 4.887 4.660 0.004 0.000 0.455 274 W C -1.190 175.368 176.519 0.065 0.000 0.711 274 W CA 0.074 57.491 57.345 0.120 0.000 1.876 274 W CB 0.167 29.711 29.460 0.141 0.000 1.776 274 W HN 0.827 nan 8.180 nan 0.000 0.229 275 E N 0.000 120.092 120.200 -0.180 0.000 2.725 275 E HA 0.000 4.353 4.350 0.004 0.000 0.291 275 E CA 0.000 56.247 56.400 -0.255 0.000 0.976 275 E CB 0.000 29.645 29.700 -0.091 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440