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 2x4t_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 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.871 174.900 -0.048 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 S N 0.560 116.175 115.700 -0.142 0.000 2.634 2 S HA 0.681 5.151 4.470 -0.000 0.000 0.261 2 S C -0.607 173.745 174.600 -0.413 0.000 1.271 2 S CA -0.152 57.982 58.200 -0.111 0.000 0.985 2 S CB 0.413 63.571 63.200 -0.071 0.000 0.968 2 S HN 0.525 nan 8.310 nan 0.000 0.568 3 H N -0.402 118.637 119.070 -0.051 0.000 3.037 3 H HA 0.523 5.079 4.556 -0.000 0.000 0.355 3 H C -0.977 174.324 175.328 -0.044 0.000 1.263 3 H CA -0.620 55.384 56.048 -0.073 0.000 1.129 3 H CB 1.889 31.532 29.762 -0.199 0.000 1.861 3 H HN 0.692 nan 8.280 nan 0.000 0.546 4 S N 1.400 117.181 115.700 0.134 0.000 2.546 4 S HA 0.561 5.030 4.470 -0.000 0.000 0.274 4 S C -0.760 173.957 174.600 0.194 0.000 1.121 4 S CA -0.948 57.342 58.200 0.149 0.000 0.887 4 S CB 2.666 65.980 63.200 0.190 0.000 1.094 4 S HN 0.591 nan 8.310 nan 0.000 0.474 5 M N 2.442 122.168 119.600 0.210 0.000 2.294 5 M HA 0.601 5.081 4.480 -0.000 0.000 0.335 5 M C -1.264 175.208 176.300 0.286 0.000 1.079 5 M CA -0.377 55.088 55.300 0.274 0.000 0.982 5 M CB 1.356 34.149 32.600 0.321 0.000 1.651 5 M HN 0.899 nan 8.290 nan 0.000 0.437 6 R N 3.346 124.011 120.500 0.275 0.000 2.564 6 R HA 0.439 4.779 4.340 -0.000 0.000 0.284 6 R C -2.094 174.227 176.300 0.035 0.000 1.031 6 R CA -0.570 55.658 56.100 0.213 0.000 0.904 6 R CB 2.142 32.635 30.300 0.322 0.000 1.199 6 R HN 0.614 nan 8.270 nan 0.000 0.443 7 Y N 2.094 122.302 120.300 -0.153 0.000 2.360 7 Y HA 0.451 5.001 4.550 -0.000 0.000 0.337 7 Y C -0.449 174.992 175.900 -0.765 0.000 1.039 7 Y CA -0.447 57.406 58.100 -0.411 0.000 1.109 7 Y CB 1.315 39.427 38.460 -0.580 0.000 1.201 7 Y HN 0.404 nan 8.280 nan 0.000 0.458 8 F N 3.773 123.382 119.950 -0.569 0.000 2.477 8 F HA 0.507 5.033 4.527 -0.001 0.000 0.335 8 F C -1.165 174.198 175.800 -0.728 0.000 1.130 8 F CA -0.893 56.839 58.000 -0.447 0.000 0.948 8 F CB 0.967 39.880 39.000 -0.146 0.000 1.154 8 F HN 0.244 nan 8.300 nan 0.000 0.439 9 F N 1.320 121.301 119.950 0.052 0.000 2.427 9 F HA 0.463 4.989 4.527 -0.001 0.000 0.348 9 F C 0.057 175.770 175.800 -0.145 0.000 1.125 9 F CA -0.877 57.048 58.000 -0.124 0.000 0.989 9 F CB 1.847 40.812 39.000 -0.058 0.000 1.165 9 F HN 0.215 nan 8.300 nan 0.000 0.442 10 T N 1.852 116.353 114.554 -0.088 0.000 2.772 10 T HA 0.404 4.754 4.350 -0.000 0.000 0.288 10 T C -0.504 174.182 174.700 -0.024 0.000 0.994 10 T CA -0.652 61.425 62.100 -0.038 0.000 0.951 10 T CB 1.260 70.107 68.868 -0.036 0.000 0.933 10 T HN 0.507 nan 8.240 nan 0.000 0.447 11 S N 3.276 119.029 115.700 0.089 0.000 2.552 11 S HA 0.693 5.163 4.470 -0.000 0.000 0.314 11 S C -0.899 173.810 174.600 0.180 0.000 1.099 11 S CA -0.538 57.794 58.200 0.219 0.000 1.070 11 S CB 0.508 63.909 63.200 0.335 0.000 0.998 11 S HN 0.456 nan 8.310 nan 0.000 0.474 12 V N 4.821 124.829 119.914 0.157 0.000 2.525 12 V HA 0.519 4.639 4.120 -0.000 0.000 0.299 12 V C 0.234 176.397 176.094 0.114 0.000 1.034 12 V CA -0.882 61.488 62.300 0.117 0.000 0.863 12 V CB 1.799 33.661 31.823 0.066 0.000 0.999 12 V HN 1.005 nan 8.190 nan 0.000 0.423 13 S N 5.029 120.802 115.700 0.121 0.000 2.576 13 S HA 0.548 5.018 4.470 -0.000 0.000 0.276 13 S C 0.009 174.648 174.600 0.065 0.000 1.339 13 S CA -0.565 57.699 58.200 0.107 0.000 1.039 13 S CB 0.745 64.030 63.200 0.141 0.000 0.902 13 S HN 0.721 nan 8.310 nan 0.000 0.516 14 R N 1.593 122.127 120.500 0.057 0.000 2.644 14 R HA 0.310 4.650 4.340 -0.000 0.000 0.271 14 R C -3.031 173.288 176.300 0.033 0.000 1.687 14 R CA -1.528 54.593 56.100 0.035 0.000 1.655 14 R CB 1.074 31.393 30.300 0.032 0.000 1.285 14 R HN 0.476 nan 8.270 nan 0.000 0.643 15 P HA 0.040 nan 4.420 nan 0.000 0.268 15 P C 0.846 178.159 177.300 0.022 0.000 1.204 15 P CA 0.642 63.762 63.100 0.033 0.000 0.768 15 P CB 0.942 32.666 31.700 0.040 0.000 0.842 16 G N 2.919 111.732 108.800 0.021 0.000 2.166 16 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 16 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 16 G C 0.670 175.578 174.900 0.013 0.000 0.986 16 G CA 0.218 45.327 45.100 0.015 0.000 0.683 16 G HN 0.617 nan 8.290 nan 0.000 0.527 17 R N -0.963 119.546 120.500 0.015 0.000 2.549 17 R HA 0.487 4.826 4.340 -0.000 0.000 0.399 17 R C 1.191 177.501 176.300 0.018 0.000 0.964 17 R CA 0.454 56.562 56.100 0.013 0.000 1.173 17 R CB 0.983 31.290 30.300 0.010 0.000 1.535 17 R HN 1.430 nan 8.270 nan 0.000 0.551 18 G N 1.123 109.936 108.800 0.022 0.000 2.384 18 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.200 18 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.200 18 G C -1.130 173.790 174.900 0.034 0.000 1.205 18 G CA -0.883 44.232 45.100 0.025 0.000 1.116 18 G HN 0.031 nan 8.290 nan 0.000 0.547 19 E N 1.530 121.752 120.200 0.038 0.000 2.392 19 E HA 0.434 4.784 4.350 -0.000 0.000 0.259 19 E C -2.063 174.576 176.600 0.065 0.000 1.108 19 E CA -1.200 55.230 56.400 0.050 0.000 0.916 19 E CB 0.283 30.014 29.700 0.052 0.000 0.989 19 E HN 0.257 nan 8.360 nan 0.000 0.432 20 P HA 0.094 nan 4.420 nan 0.000 0.269 20 P C -0.195 177.187 177.300 0.137 0.000 1.215 20 P CA -0.222 62.945 63.100 0.112 0.000 0.780 20 P CB 0.476 32.258 31.700 0.136 0.000 0.898 21 R N 2.247 122.824 120.500 0.128 0.000 2.491 21 R HA 0.433 4.773 4.340 -0.000 0.000 0.283 21 R C -1.354 175.086 176.300 0.232 0.000 1.072 21 R CA 0.128 56.305 56.100 0.129 0.000 1.048 21 R CB -0.625 29.715 30.300 0.067 0.000 0.983 21 R HN 0.418 nan 8.270 nan 0.000 0.450 22 F N 5.695 125.687 119.950 0.069 0.000 2.617 22 F HA 0.510 5.037 4.527 -0.000 0.000 0.325 22 F C -1.518 174.361 175.800 0.132 0.000 1.179 22 F CA -0.885 57.186 58.000 0.118 0.000 0.965 22 F CB 0.998 40.115 39.000 0.196 0.000 1.232 22 F HN 0.424 nan 8.300 nan 0.000 0.461 23 I N 5.370 125.639 120.570 -0.502 0.000 2.509 23 I HA 0.760 4.929 4.170 -0.000 0.000 0.293 23 I C -0.670 175.119 176.117 -0.546 0.000 1.020 23 I CA -0.836 60.224 61.300 -0.400 0.000 1.088 23 I CB 2.053 39.925 38.000 -0.214 0.000 1.267 23 I HN 0.747 nan 8.210 nan 0.000 0.430 24 A N 6.198 128.817 122.820 -0.335 0.000 2.343 24 A HA 0.845 5.164 4.320 -0.000 0.000 0.308 24 A C -0.744 176.703 177.584 -0.229 0.000 1.092 24 A CA -0.573 51.285 52.037 -0.298 0.000 0.751 24 A CB 1.427 20.423 19.000 -0.006 0.000 1.203 24 A HN 0.590 nan 8.150 nan 0.000 0.452 25 V N -0.199 119.545 119.914 -0.283 0.000 2.960 25 V HA 1.034 5.154 4.120 -0.000 0.000 0.315 25 V C 0.111 176.022 176.094 -0.304 0.000 1.087 25 V CA -0.202 61.927 62.300 -0.285 0.000 0.982 25 V CB 1.658 33.314 31.823 -0.279 0.000 1.039 25 V HN 1.512 nan 8.190 nan 0.000 0.437 26 G N 0.897 109.338 108.800 -0.599 0.000 2.591 26 G HA2 0.715 4.675 3.960 -0.000 0.000 0.306 26 G HA3 0.715 4.675 3.960 -0.000 0.000 0.306 26 G C -2.161 172.295 174.900 -0.739 0.000 1.334 26 G CA -0.610 43.972 45.100 -0.864 0.000 0.981 26 G HN 0.713 nan 8.290 nan 0.000 0.491 27 Y N 0.239 120.523 120.300 -0.026 0.000 2.492 27 Y HA 0.550 5.100 4.550 -0.000 0.000 0.346 27 Y C -0.132 176.055 175.900 0.478 0.000 0.997 27 Y CA -0.811 57.478 58.100 0.316 0.000 1.025 27 Y CB 2.923 41.525 38.460 0.237 0.000 1.263 27 Y HN 0.413 nan 8.280 nan 0.000 0.454 28 V N 3.816 124.093 119.914 0.605 0.000 2.459 28 V HA 0.297 4.417 4.120 -0.000 0.000 0.295 28 V C -0.111 176.209 176.094 0.377 0.000 1.029 28 V CA -0.806 61.701 62.300 0.345 0.000 0.874 28 V CB 1.260 33.153 31.823 0.117 0.000 0.985 28 V HN 0.962 nan 8.190 nan 0.000 0.438 29 D N 2.934 123.512 120.400 0.297 0.000 3.584 29 D HA -0.252 4.388 4.640 -0.000 0.000 0.153 29 D C 0.597 177.069 176.300 0.286 0.000 0.949 29 D CA 1.892 56.043 54.000 0.251 0.000 1.011 29 D CB -0.232 40.728 40.800 0.267 0.000 0.476 29 D HN 0.746 nan 8.370 nan 0.000 0.460 30 D N 0.452 121.052 120.400 0.333 0.000 2.358 30 D HA 0.118 4.758 4.640 -0.000 0.000 0.224 30 D C -0.273 176.423 176.300 0.659 0.000 1.123 30 D CA 0.453 54.680 54.000 0.379 0.000 0.833 30 D CB 0.078 41.034 40.800 0.260 0.000 0.946 30 D HN 0.067 nan 8.370 nan 0.000 0.505 31 T N 0.857 115.812 114.554 0.667 0.000 2.772 31 T HA 0.184 4.533 4.350 -0.000 0.000 0.288 31 T C 0.048 175.068 174.700 0.533 0.000 0.994 31 T CA -0.611 61.834 62.100 0.574 0.000 0.951 31 T CB 2.390 71.560 68.868 0.504 0.000 0.933 31 T HN -0.014 nan 8.240 nan 0.000 0.447 32 Q N 2.614 122.544 119.800 0.217 0.000 2.327 32 Q HA 0.304 4.644 4.340 -0.000 0.000 0.254 32 Q C -0.254 175.710 176.000 -0.059 0.000 0.952 32 Q CA -0.250 55.354 55.803 -0.331 0.000 0.884 32 Q CB 0.359 28.727 28.738 -0.617 0.000 1.224 32 Q HN 0.819 nan 8.270 nan 0.000 0.422 33 F N 1.986 121.754 119.950 -0.303 0.000 2.831 33 F HA 0.346 4.872 4.527 -0.001 0.000 0.334 33 F C -0.693 174.944 175.800 -0.271 0.000 1.071 33 F CA -0.401 57.363 58.000 -0.393 0.000 1.172 33 F CB 0.398 39.035 39.000 -0.605 0.000 1.054 33 F HN 0.212 nan 8.300 nan 0.000 0.572 34 V N 0.153 119.662 119.914 -0.676 0.000 3.178 34 V HA 0.789 4.909 4.120 -0.000 0.000 0.302 34 V C -1.090 174.818 176.094 -0.310 0.000 1.262 34 V CA -1.382 60.696 62.300 -0.370 0.000 1.030 34 V CB 1.959 33.584 31.823 -0.329 0.000 1.074 34 V HN 0.506 nan 8.190 nan 0.000 0.438 35 R N 1.546 121.966 120.500 -0.133 0.000 2.626 35 R HA 0.803 5.143 4.340 -0.000 0.000 0.274 35 R C -2.305 174.021 176.300 0.044 0.000 1.031 35 R CA -0.578 55.459 56.100 -0.104 0.000 0.898 35 R CB 2.233 32.444 30.300 -0.149 0.000 1.222 35 R HN 0.814 nan 8.270 nan 0.000 0.455 36 F N 1.849 121.741 119.950 -0.095 0.000 2.540 36 F HA 0.481 5.008 4.527 -0.001 0.000 0.317 36 F C -1.478 174.283 175.800 -0.065 0.000 1.104 36 F CA -0.655 57.325 58.000 -0.034 0.000 0.913 36 F CB 2.292 41.330 39.000 0.063 0.000 1.170 36 F HN 0.735 nan 8.300 nan 0.000 0.450 37 D N 2.728 122.615 120.400 -0.854 0.000 2.479 37 D HA 0.158 4.798 4.640 -0.000 0.000 0.246 37 D C 0.611 176.481 176.300 -0.716 0.000 1.336 37 D CA 0.117 53.782 54.000 -0.559 0.000 0.967 37 D CB 1.763 42.372 40.800 -0.320 0.000 1.275 37 D HN 0.525 nan 8.370 nan 0.000 0.577 38 S N 2.850 118.313 115.700 -0.394 0.000 2.400 38 S HA -0.272 4.197 4.470 -0.000 0.000 0.234 38 S C 1.014 175.532 174.600 -0.136 0.000 1.049 38 S CA 1.418 59.540 58.200 -0.129 0.000 1.039 38 S CB -0.138 63.167 63.200 0.176 0.000 0.856 38 S HN 0.453 nan 8.310 nan 0.000 0.465 39 D N 2.069 122.388 120.400 -0.135 0.000 2.347 39 D HA 0.451 5.091 4.640 -0.000 0.000 0.213 39 D C 0.943 177.176 176.300 -0.112 0.000 0.985 39 D CA 0.818 54.763 54.000 -0.091 0.000 0.879 39 D CB -0.148 40.613 40.800 -0.065 0.000 0.919 39 D HN 0.668 nan 8.370 nan 0.000 0.526 40 A N 0.249 122.964 122.820 -0.176 0.000 2.259 40 A HA 0.634 4.954 4.320 -0.000 0.000 0.278 40 A C 1.529 179.042 177.584 -0.119 0.000 1.107 40 A CA 0.205 52.151 52.037 -0.152 0.000 0.828 40 A CB 0.524 19.411 19.000 -0.187 0.000 1.111 40 A HN 0.102 nan 8.150 nan 0.000 0.498 41 A N 0.008 122.773 122.820 -0.091 0.000 1.854 41 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 41 A C 2.357 179.913 177.584 -0.046 0.000 1.192 41 A CA 2.218 54.219 52.037 -0.059 0.000 0.611 41 A CB -1.284 17.685 19.000 -0.052 0.000 0.832 41 A HN 1.617 nan 8.150 nan 0.000 0.442 42 S N -1.345 114.322 115.700 -0.056 0.000 2.447 42 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 42 S C 0.870 175.486 174.600 0.028 0.000 1.006 42 S CA 1.147 59.331 58.200 -0.027 0.000 0.957 42 S CB -0.382 62.788 63.200 -0.050 0.000 0.773 42 S HN 0.524 nan 8.310 nan 0.000 0.507 43 Q N 0.192 120.015 119.800 0.038 0.000 2.405 43 Q HA -0.177 4.162 4.340 -0.000 0.000 0.265 43 Q C -0.453 175.751 176.000 0.340 0.000 1.096 43 Q CA 1.116 57.048 55.803 0.215 0.000 0.982 43 Q CB -1.230 27.622 28.738 0.191 0.000 1.426 43 Q HN 0.630 nan 8.270 nan 0.000 0.527 44 R N -0.127 120.508 120.500 0.225 0.000 2.720 44 R HA 0.516 4.855 4.340 -0.000 0.000 0.272 44 R C 0.405 176.883 176.300 0.297 0.000 0.991 44 R CA -1.311 54.909 56.100 0.200 0.000 1.010 44 R CB 0.498 30.831 30.300 0.054 0.000 1.141 44 R HN 0.158 nan 8.270 nan 0.000 0.494 45 M N 1.961 121.719 119.600 0.264 0.000 2.251 45 M HA 0.077 4.556 4.480 -0.000 0.000 0.346 45 M C -0.554 175.826 176.300 0.133 0.000 1.499 45 M CA 0.873 56.342 55.300 0.280 0.000 1.128 45 M CB 0.197 32.965 32.600 0.280 0.000 1.809 45 M HN 0.331 nan 8.290 nan 0.000 0.464 46 E N 7.095 127.306 120.200 0.018 0.000 2.214 46 E HA 0.497 4.847 4.350 -0.000 0.000 0.274 46 E C -2.480 174.040 176.600 -0.133 0.000 0.977 46 E CA -2.132 54.142 56.400 -0.210 0.000 0.827 46 E CB 0.681 30.274 29.700 -0.178 0.000 1.130 46 E HN 0.476 nan 8.360 nan 0.000 0.394 47 P HA 0.136 nan 4.420 nan 0.000 0.275 47 P C -0.304 176.928 177.300 -0.114 0.000 1.228 47 P CA -0.324 62.770 63.100 -0.009 0.000 0.786 47 P CB 0.945 32.638 31.700 -0.011 0.000 0.927 48 R N 0.480 120.897 120.500 -0.138 0.000 2.549 48 R HA 0.458 4.798 4.340 -0.000 0.000 0.399 48 R C -0.173 176.020 176.300 -0.179 0.000 0.964 48 R CA -0.268 55.736 56.100 -0.160 0.000 1.173 48 R CB 0.777 30.968 30.300 -0.182 0.000 1.535 48 R HN 0.533 nan 8.270 nan 0.000 0.551 49 A N 1.817 124.466 122.820 -0.286 0.000 2.374 49 A HA 0.585 4.905 4.320 -0.000 0.000 0.305 49 A C -2.024 175.306 177.584 -0.424 0.000 1.053 49 A CA -1.334 50.436 52.037 -0.446 0.000 0.726 49 A CB 1.783 20.166 19.000 -1.029 0.000 1.229 49 A HN -0.192 nan 8.150 nan 0.000 0.431 50 P HA -0.142 nan 4.420 nan 0.000 0.221 50 P C 1.166 178.478 177.300 0.020 0.000 1.145 50 P CA 1.225 64.297 63.100 -0.047 0.000 0.795 50 P CB -0.081 31.648 31.700 0.048 0.000 0.775 51 W N -0.859 120.486 121.300 0.075 0.000 2.518 51 W HA 0.070 4.730 4.660 -0.000 0.000 0.273 51 W C 1.417 177.996 176.519 0.101 0.000 1.247 51 W CA -0.107 57.280 57.345 0.070 0.000 1.288 51 W CB -1.519 27.966 29.460 0.041 0.000 1.107 51 W HN -0.150 nan 8.180 nan 0.000 0.586 52 I N 1.773 122.230 120.570 -0.188 0.000 3.226 52 I HA -0.080 4.089 4.170 -0.000 0.000 0.277 52 I C 2.227 178.505 176.117 0.267 0.000 1.243 52 I CA 0.926 62.204 61.300 -0.037 0.000 1.459 52 I CB -0.368 37.470 38.000 -0.269 0.000 1.093 52 I HN -0.097 nan 8.210 nan 0.000 0.453 53 E N -0.158 120.172 120.200 0.216 0.000 2.204 53 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 53 E C 0.818 177.625 176.600 0.344 0.000 0.990 53 E CA 0.611 57.182 56.400 0.286 0.000 0.821 53 E CB -0.050 29.709 29.700 0.100 0.000 0.750 53 E HN 0.403 nan 8.360 nan 0.000 0.477 54 Q N 0.538 120.492 119.800 0.256 0.000 2.399 54 Q HA 0.051 4.391 4.340 -0.000 0.000 0.307 54 Q C 0.560 176.683 176.000 0.206 0.000 0.933 54 Q CA 0.204 56.139 55.803 0.220 0.000 0.995 54 Q CB 0.973 29.803 28.738 0.153 0.000 1.191 54 Q HN 0.166 nan 8.270 nan 0.000 0.426 55 E N 0.369 120.718 120.200 0.248 0.000 2.086 55 E HA 0.145 4.495 4.350 -0.000 0.000 0.190 55 E C 0.467 177.144 176.600 0.129 0.000 0.975 55 E CA 1.004 57.435 56.400 0.052 0.000 0.813 55 E CB 0.314 29.796 29.700 -0.364 0.000 0.768 55 E HN 0.477 nan 8.360 nan 0.000 0.457 56 G N -1.426 107.540 108.800 0.276 0.000 2.392 56 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.677 56 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.677 56 G C -2.275 172.857 174.900 0.385 0.000 1.334 56 G CA -0.415 44.855 45.100 0.282 0.000 0.961 56 G HN -0.110 nan 8.290 nan 0.000 0.616 57 P HA -0.009 nan 4.420 nan 0.000 0.216 57 P C 1.636 179.078 177.300 0.238 0.000 1.153 57 P CA 1.351 64.629 63.100 0.297 0.000 0.844 57 P CB 0.175 31.990 31.700 0.193 0.000 0.787 58 E N -0.575 119.736 120.200 0.185 0.000 2.070 58 E HA -0.233 4.116 4.350 -0.000 0.000 0.197 58 E C 2.000 178.674 176.600 0.123 0.000 1.004 58 E CA 1.446 57.932 56.400 0.144 0.000 0.805 58 E CB -0.737 29.050 29.700 0.145 0.000 0.744 58 E HN 0.211 nan 8.360 nan 0.000 0.451 59 Y N -0.577 119.713 120.300 -0.015 0.000 2.163 59 Y HA -0.192 4.358 4.550 -0.001 0.000 0.288 59 Y C 2.111 177.877 175.900 -0.224 0.000 1.136 59 Y CA 2.136 60.125 58.100 -0.185 0.000 1.147 59 Y CB -0.795 37.474 38.460 -0.318 0.000 0.987 59 Y HN 0.048 nan 8.280 nan 0.000 0.509 60 W N 0.650 122.000 121.300 0.082 0.000 2.388 60 W HA -0.138 4.522 4.660 -0.000 0.000 0.294 60 W C 2.026 178.502 176.519 -0.071 0.000 1.212 60 W CA 0.850 58.181 57.345 -0.023 0.000 1.271 60 W CB -0.235 29.285 29.460 0.101 0.000 1.126 60 W HN 0.047 nan 8.180 nan 0.000 0.535 61 D N -0.553 119.955 120.400 0.182 0.000 2.144 61 D HA -0.108 4.531 4.640 -0.000 0.000 0.200 61 D C 2.367 178.669 176.300 0.004 0.000 0.978 61 D CA 1.737 55.792 54.000 0.092 0.000 0.833 61 D CB -0.988 39.864 40.800 0.087 0.000 0.961 61 D HN 0.180 nan 8.370 nan 0.000 0.470 62 G N 0.845 109.609 108.800 -0.061 0.000 2.404 62 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.215 62 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.215 62 G C 1.492 176.280 174.900 -0.187 0.000 1.174 62 G CA 0.358 45.385 45.100 -0.121 0.000 0.780 62 G HN 0.117 nan 8.290 nan 0.000 0.537 63 E N 0.690 120.702 120.200 -0.314 0.000 2.118 63 E HA -0.101 4.248 4.350 -0.000 0.000 0.195 63 E C 2.731 179.241 176.600 -0.149 0.000 0.992 63 E CA 1.430 57.650 56.400 -0.300 0.000 0.804 63 E CB -0.858 28.563 29.700 -0.466 0.000 0.741 63 E HN 0.350 nan 8.360 nan 0.000 0.458 64 T N 1.259 115.780 114.554 -0.055 0.000 2.746 64 T HA -0.151 4.198 4.350 -0.000 0.000 0.267 64 T C 1.926 176.564 174.700 -0.103 0.000 1.039 64 T CA 1.332 63.409 62.100 -0.039 0.000 1.142 64 T CB -0.105 68.792 68.868 0.048 0.000 0.866 64 T HN 0.167 nan 8.240 nan 0.000 0.444 65 R N 1.229 121.682 120.500 -0.077 0.000 2.094 65 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 65 R C 2.327 178.568 176.300 -0.099 0.000 1.137 65 R CA 1.702 57.758 56.100 -0.074 0.000 0.943 65 R CB -0.103 30.164 30.300 -0.055 0.000 0.850 65 R HN 0.318 nan 8.270 nan 0.000 0.433 66 K N -0.250 120.081 120.400 -0.116 0.000 2.057 66 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 66 K C 1.979 178.488 176.600 -0.152 0.000 1.050 66 K CA 1.156 57.386 56.287 -0.095 0.000 0.935 66 K CB -0.232 32.197 32.500 -0.119 0.000 0.715 66 K HN 0.080 nan 8.250 nan 0.000 0.439 67 V N 1.839 121.580 119.914 -0.288 0.000 2.720 67 V HA -0.236 3.884 4.120 -0.000 0.000 0.256 67 V C 1.610 177.472 176.094 -0.387 0.000 1.082 67 V CA 1.774 63.856 62.300 -0.364 0.000 1.101 67 V CB -0.229 31.373 31.823 -0.368 0.000 0.693 67 V HN 0.251 nan 8.190 nan 0.000 0.479 68 K N -0.529 119.664 120.400 -0.346 0.000 2.262 68 K HA 0.180 4.499 4.320 -0.000 0.000 0.200 68 K C 2.189 178.676 176.600 -0.188 0.000 1.049 68 K CA 0.948 57.047 56.287 -0.312 0.000 0.979 68 K CB -0.173 32.203 32.500 -0.207 0.000 0.773 68 K HN 0.504 nan 8.250 nan 0.000 0.474 69 A N 0.914 123.674 122.820 -0.099 0.000 1.930 69 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 69 A C 1.560 179.101 177.584 -0.072 0.000 1.175 69 A CA 1.425 53.424 52.037 -0.063 0.000 0.627 69 A CB -0.592 18.391 19.000 -0.028 0.000 0.815 69 A HN 0.222 nan 8.150 nan 0.000 0.443 70 H N -0.650 118.286 119.070 -0.224 0.000 2.293 70 H HA -0.079 4.477 4.556 -0.001 0.000 0.300 70 H C 2.626 177.704 175.328 -0.418 0.000 1.082 70 H CA 1.563 57.484 56.048 -0.211 0.000 1.308 70 H CB -0.587 29.079 29.762 -0.160 0.000 1.375 70 H HN 0.466 nan 8.280 nan 0.000 0.495 71 S N -0.290 114.980 115.700 -0.716 0.000 2.372 71 S HA -0.270 4.199 4.470 -0.000 0.000 0.227 71 S C 2.166 176.478 174.600 -0.481 0.000 1.044 71 S CA 1.613 59.080 58.200 -1.221 0.000 1.050 71 S CB -0.107 62.652 63.200 -0.735 0.000 0.901 71 S HN 0.359 nan 8.310 nan 0.000 0.447 72 Q N 0.171 119.812 119.800 -0.265 0.000 2.046 72 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 72 Q C 2.436 178.369 176.000 -0.111 0.000 0.975 72 Q CA 1.867 57.584 55.803 -0.143 0.000 0.836 72 Q CB -1.331 27.342 28.738 -0.109 0.000 0.896 72 Q HN 0.598 nan 8.270 nan 0.000 0.428 73 T N 0.619 115.098 114.554 -0.125 0.000 2.778 73 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 73 T C 1.537 176.169 174.700 -0.113 0.000 1.050 73 T CA 1.199 63.224 62.100 -0.125 0.000 1.137 73 T CB -0.206 68.558 68.868 -0.173 0.000 0.860 73 T HN 0.365 nan 8.240 nan 0.000 0.468 74 H N 0.097 119.104 119.070 -0.105 0.000 2.470 74 H HA 0.174 4.730 4.556 -0.001 0.000 0.289 74 H C 2.598 177.922 175.328 -0.006 0.000 1.033 74 H CA 0.819 56.862 56.048 -0.008 0.000 1.331 74 H CB 0.117 29.896 29.762 0.028 0.000 1.414 74 H HN 0.234 nan 8.280 nan 0.000 0.545 75 R N 0.594 121.119 120.500 0.042 0.000 2.092 75 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 75 R C 2.148 178.449 176.300 0.002 0.000 1.119 75 R CA 0.792 56.909 56.100 0.028 0.000 0.970 75 R CB 0.127 30.424 30.300 -0.005 0.000 0.864 75 R HN 0.023 nan 8.270 nan 0.000 0.440 76 V N 0.929 120.824 119.914 -0.032 0.000 2.379 76 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 76 V C 1.566 177.607 176.094 -0.089 0.000 1.044 76 V CA 1.799 64.063 62.300 -0.061 0.000 1.036 76 V CB -0.439 31.340 31.823 -0.074 0.000 0.664 76 V HN 0.291 nan 8.190 nan 0.000 0.453 77 D N 0.453 120.801 120.400 -0.087 0.000 2.133 77 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 77 D C 2.155 178.372 176.300 -0.137 0.000 0.997 77 D CA 1.321 55.246 54.000 -0.126 0.000 0.840 77 D CB -0.355 40.411 40.800 -0.058 0.000 0.947 77 D HN 0.318 nan 8.370 nan 0.000 0.452 78 L N 0.391 121.597 121.223 -0.029 0.000 2.043 78 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 78 L C 2.530 179.363 176.870 -0.063 0.000 1.075 78 L CA 1.603 56.446 54.840 0.006 0.000 0.752 78 L CB -0.648 41.471 42.059 0.101 0.000 0.891 78 L HN 0.124 nan 8.230 nan 0.000 0.432 79 G N -1.518 107.238 108.800 -0.073 0.000 2.402 79 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 79 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 79 G C 1.539 176.328 174.900 -0.184 0.000 1.162 79 G CA 1.070 46.117 45.100 -0.089 0.000 0.777 79 G HN 0.268 nan 8.290 nan 0.000 0.539 80 T N 1.070 115.459 114.554 -0.275 0.000 2.881 80 T HA 0.027 4.377 4.350 -0.000 0.000 0.270 80 T C 2.272 176.537 174.700 -0.724 0.000 1.068 80 T CA 0.608 62.416 62.100 -0.487 0.000 1.131 80 T CB -0.070 68.485 68.868 -0.521 0.000 0.871 80 T HN 0.125 nan 8.240 nan 0.000 0.479 81 L N -0.087 120.808 121.223 -0.546 0.000 2.307 81 L HA 0.205 4.545 4.340 -0.000 0.000 0.211 81 L C 2.713 179.426 176.870 -0.262 0.000 1.099 81 L CA 0.426 54.932 54.840 -0.556 0.000 0.816 81 L CB -0.258 41.200 42.059 -1.002 0.000 0.952 81 L HN 0.073 nan 8.230 nan 0.000 0.455 82 R N 0.261 120.647 120.500 -0.191 0.000 2.091 82 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 82 R C 2.162 178.462 176.300 0.000 0.000 1.136 82 R CA 1.644 57.707 56.100 -0.061 0.000 0.959 82 R CB -0.409 29.878 30.300 -0.023 0.000 0.856 82 R HN 0.387 nan 8.270 nan 0.000 0.437 83 G N -0.306 108.458 108.800 -0.061 0.000 2.434 83 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.214 83 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.214 83 G C 0.991 175.951 174.900 0.099 0.000 1.202 83 G CA 0.519 45.615 45.100 -0.007 0.000 0.788 83 G HN 0.270 nan 8.290 nan 0.000 0.539 84 Y N 0.123 120.382 120.300 -0.069 0.000 2.132 84 Y HA -0.158 4.392 4.550 -0.000 0.000 0.280 84 Y C 2.209 177.986 175.900 -0.204 0.000 1.193 84 Y CA 0.602 58.604 58.100 -0.164 0.000 1.157 84 Y CB -0.881 37.437 38.460 -0.237 0.000 0.966 84 Y HN 0.353 nan 8.280 nan 0.000 0.511 85 Y N -0.398 119.984 120.300 0.138 0.000 2.485 85 Y HA 0.147 4.696 4.550 -0.001 0.000 0.260 85 Y C 0.301 176.247 175.900 0.076 0.000 1.173 85 Y CA -0.537 57.630 58.100 0.111 0.000 1.252 85 Y CB -0.305 38.245 38.460 0.151 0.000 1.123 85 Y HN -0.010 nan 8.280 nan 0.000 0.524 86 N N 2.157 120.954 118.700 0.161 0.000 2.642 86 N HA -0.228 4.512 4.740 -0.000 0.000 0.269 86 N C -0.953 174.633 175.510 0.126 0.000 1.073 86 N CA 0.788 53.904 53.050 0.112 0.000 0.748 86 N CB -1.057 37.480 38.487 0.082 0.000 0.894 86 N HN 0.534 nan 8.380 nan 0.000 0.548 87 Q N -0.649 119.225 119.800 0.122 0.000 2.348 87 Q HA 0.563 4.903 4.340 -0.000 0.000 0.271 87 Q C 0.015 176.090 176.000 0.125 0.000 1.067 87 Q CA -0.946 54.938 55.803 0.134 0.000 0.839 87 Q CB 1.515 30.320 28.738 0.113 0.000 1.354 87 Q HN 0.440 nan 8.270 nan 0.000 0.447 88 S N -0.310 115.475 115.700 0.142 0.000 2.576 88 S HA 0.017 4.486 4.470 -0.000 0.000 0.276 88 S C 0.719 175.393 174.600 0.124 0.000 1.339 88 S CA -0.454 57.812 58.200 0.110 0.000 1.039 88 S CB 0.611 63.863 63.200 0.087 0.000 0.902 88 S HN 0.757 nan 8.310 nan 0.000 0.516 89 E N 1.405 121.656 120.200 0.085 0.000 2.516 89 E HA 0.010 4.360 4.350 -0.000 0.000 0.199 89 E C 1.610 178.253 176.600 0.072 0.000 1.069 89 E CA 0.663 57.111 56.400 0.079 0.000 0.876 89 E CB -0.373 29.358 29.700 0.052 0.000 0.843 89 E HN 0.751 nan 8.360 nan 0.000 0.530 90 A N 2.223 125.082 122.820 0.064 0.000 1.898 90 A HA 0.104 4.423 4.320 -0.000 0.000 0.214 90 A C 1.753 179.351 177.584 0.023 0.000 1.183 90 A CA 0.788 52.848 52.037 0.039 0.000 0.622 90 A CB -0.861 18.156 19.000 0.028 0.000 0.824 90 A HN 0.314 nan 8.150 nan 0.000 0.444 91 G N 0.220 109.041 108.800 0.034 0.000 2.353 91 G HA2 0.349 4.309 3.960 -0.000 0.000 0.239 91 G HA3 0.349 4.309 3.960 -0.000 0.000 0.239 91 G C 0.161 174.971 174.900 -0.151 0.000 1.295 91 G CA 0.617 45.658 45.100 -0.099 0.000 0.884 91 G HN 0.434 nan 8.290 nan 0.000 0.537 92 S N 1.943 117.499 115.700 -0.240 0.000 2.465 92 S HA 0.437 4.906 4.470 -0.000 0.000 0.279 92 S C -0.166 174.220 174.600 -0.356 0.000 1.201 92 S CA -0.622 57.475 58.200 -0.172 0.000 1.053 92 S CB 0.146 63.285 63.200 -0.102 0.000 0.953 92 S HN 0.658 nan 8.310 nan 0.000 0.488 93 H N 1.589 120.669 119.070 0.016 0.000 2.834 93 H HA 0.549 5.105 4.556 -0.001 0.000 0.369 93 H C -0.380 174.953 175.328 0.009 0.000 1.174 93 H CA -0.642 55.388 56.048 -0.030 0.000 1.165 93 H CB 2.015 31.792 29.762 0.025 0.000 1.820 93 H HN 0.498 nan 8.280 nan 0.000 0.558 94 T N 1.826 116.423 114.554 0.072 0.000 2.807 94 T HA 0.442 4.792 4.350 -0.000 0.000 0.279 94 T C -0.673 174.109 174.700 0.136 0.000 0.993 94 T CA -0.658 61.489 62.100 0.080 0.000 0.970 94 T CB 1.048 69.924 68.868 0.014 0.000 0.950 94 T HN 0.174 nan 8.240 nan 0.000 0.441 95 V N 3.678 123.704 119.914 0.188 0.000 2.630 95 V HA 0.574 4.694 4.120 -0.000 0.000 0.305 95 V C -0.361 175.772 176.094 0.065 0.000 1.046 95 V CA -0.715 61.680 62.300 0.158 0.000 0.934 95 V CB 1.962 33.917 31.823 0.219 0.000 1.003 95 V HN 0.823 nan 8.190 nan 0.000 0.451 96 Q N 2.762 122.535 119.800 -0.044 0.000 2.315 96 Q HA 0.602 4.942 4.340 -0.000 0.000 0.273 96 Q C -1.041 174.933 176.000 -0.044 0.000 1.053 96 Q CA -0.723 55.087 55.803 0.013 0.000 0.817 96 Q CB 3.220 31.994 28.738 0.059 0.000 1.326 96 Q HN 0.700 nan 8.270 nan 0.000 0.423 97 R N 2.949 123.525 120.500 0.126 0.000 2.574 97 R HA 0.594 4.933 4.340 -0.000 0.000 0.288 97 R C -1.692 174.747 176.300 0.231 0.000 1.004 97 R CA -0.571 55.650 56.100 0.201 0.000 0.895 97 R CB 1.589 32.131 30.300 0.403 0.000 1.191 97 R HN 0.577 nan 8.270 nan 0.000 0.444 98 M N 5.762 125.415 119.600 0.088 0.000 2.263 98 M HA 0.349 4.828 4.480 -0.000 0.000 0.295 98 M C -2.086 174.278 176.300 0.106 0.000 1.028 98 M CA -0.707 54.527 55.300 -0.111 0.000 0.921 98 M CB 1.657 34.106 32.600 -0.251 0.000 1.601 98 M HN 0.755 nan 8.290 nan 0.000 0.440 99 Y N 1.885 122.285 120.300 0.167 0.000 2.588 99 Y HA 0.944 5.494 4.550 -0.001 0.000 0.343 99 Y C -0.658 175.421 175.900 0.298 0.000 1.065 99 Y CA -0.821 57.472 58.100 0.321 0.000 1.038 99 Y CB 1.315 40.040 38.460 0.441 0.000 1.297 99 Y HN 0.861 nan 8.280 nan 0.000 0.467 100 G N -0.469 108.527 108.800 0.328 0.000 2.356 100 G HA2 0.501 4.461 3.960 -0.000 0.000 0.294 100 G HA3 0.501 4.461 3.960 -0.000 0.000 0.294 100 G C -1.648 173.001 174.900 -0.419 0.000 1.423 100 G CA -0.445 44.726 45.100 0.118 0.000 0.806 100 G HN 1.543 nan 8.290 nan 0.000 0.527 101 c N -0.758 117.766 118.600 -0.126 0.000 2.779 101 c HA 0.935 5.504 4.570 -0.000 0.000 0.314 101 c C -1.233 172.827 174.090 -0.050 0.000 1.231 101 c CA -1.161 55.096 56.329 -0.120 0.000 1.652 101 c CB 1.744 44.326 42.510 0.120 0.000 2.198 101 c HN 0.660 nan 8.230 nan 0.000 0.483 102 D N 1.001 121.325 120.400 -0.127 0.000 2.498 102 D HA 0.626 5.266 4.640 -0.000 0.000 0.247 102 D C -0.282 175.915 176.300 -0.173 0.000 1.070 102 D CA -0.113 53.840 54.000 -0.079 0.000 0.842 102 D CB 2.128 42.918 40.800 -0.017 0.000 1.361 102 D HN 0.864 nan 8.370 nan 0.000 0.484 103 V N -0.759 119.113 119.914 -0.071 0.000 2.667 103 V HA 0.967 5.087 4.120 -0.000 0.000 0.308 103 V C 0.782 176.888 176.094 0.020 0.000 1.048 103 V CA -0.725 61.553 62.300 -0.036 0.000 0.928 103 V CB 1.476 33.287 31.823 -0.021 0.000 1.004 103 V HN 0.472 nan 8.190 nan 0.000 0.444 104 G N 1.534 110.369 108.800 0.058 0.000 2.516 104 G HA2 0.342 4.302 3.960 -0.000 0.000 0.276 104 G HA3 0.342 4.302 3.960 -0.000 0.000 0.276 104 G C 0.802 175.831 174.900 0.215 0.000 1.390 104 G CA 0.126 45.282 45.100 0.092 0.000 1.050 104 G HN 0.913 nan 8.290 nan 0.000 0.519 105 S N 0.237 116.053 115.700 0.192 0.000 2.474 105 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 105 S C 1.799 176.563 174.600 0.274 0.000 0.997 105 S CA 1.419 59.779 58.200 0.267 0.000 0.949 105 S CB -0.212 63.075 63.200 0.145 0.000 0.766 105 S HN 0.733 nan 8.310 nan 0.000 0.517 106 D N -0.805 119.719 120.400 0.207 0.000 2.378 106 D HA -0.114 4.526 4.640 -0.000 0.000 0.227 106 D C -0.125 176.357 176.300 0.302 0.000 1.012 106 D CA -0.050 54.047 54.000 0.161 0.000 0.905 106 D CB -0.586 40.276 40.800 0.103 0.000 0.895 106 D HN 0.361 nan 8.370 nan 0.000 0.532 107 W N 0.822 122.144 121.300 0.037 0.000 5.271 107 W HA -0.247 4.412 4.660 -0.001 0.000 0.364 107 W C -0.357 176.183 176.519 0.035 0.000 1.342 107 W CA -0.298 57.064 57.345 0.028 0.000 0.899 107 W CB -2.489 26.965 29.460 -0.010 0.000 2.450 107 W HN 0.092 nan 8.180 nan 0.000 1.508 108 R N 0.181 120.820 120.500 0.231 0.000 2.514 108 R HA 0.441 4.781 4.340 -0.000 0.000 0.301 108 R C 0.216 176.615 176.300 0.164 0.000 0.962 108 R CA -1.359 54.848 56.100 0.179 0.000 0.882 108 R CB 0.976 31.363 30.300 0.145 0.000 1.143 108 R HN -0.134 nan 8.270 nan 0.000 0.452 109 F N 2.854 122.832 119.950 0.048 0.000 2.623 109 F HA -0.182 4.345 4.527 -0.000 0.000 0.381 109 F C 0.641 176.467 175.800 0.044 0.000 1.081 109 F CA 0.595 58.615 58.000 0.033 0.000 1.293 109 F CB 0.538 39.547 39.000 0.015 0.000 1.006 109 F HN 0.484 nan 8.300 nan 0.000 0.578 110 L N 5.249 125.958 121.223 -0.857 0.000 2.758 110 L HA 0.406 4.745 4.340 -0.000 0.000 0.234 110 L C -0.353 176.117 176.870 -0.666 0.000 1.049 110 L CA 0.754 55.296 54.840 -0.496 0.000 0.908 110 L CB -0.110 41.802 42.059 -0.245 0.000 1.362 110 L HN 0.774 nan 8.230 nan 0.000 0.499 111 R N -1.465 118.342 120.500 -1.154 0.000 2.739 111 R HA 0.632 4.972 4.340 -0.000 0.000 0.266 111 R C -0.998 175.099 176.300 -0.339 0.000 1.044 111 R CA -0.457 55.336 56.100 -0.511 0.000 0.885 111 R CB 0.246 30.508 30.300 -0.064 0.000 1.260 111 R HN 0.039 nan 8.270 nan 0.000 0.477 112 G N 0.740 109.645 108.800 0.176 0.000 2.605 112 G HA2 0.782 4.742 3.960 -0.000 0.000 0.296 112 G HA3 0.782 4.742 3.960 -0.000 0.000 0.296 112 G C -1.719 173.271 174.900 0.151 0.000 1.304 112 G CA -0.942 44.211 45.100 0.089 0.000 0.941 112 G HN 0.631 nan 8.290 nan 0.000 0.475 113 Y N -1.475 118.991 120.300 0.277 0.000 2.656 113 Y HA 0.779 5.329 4.550 -0.000 0.000 0.334 113 Y C -0.991 175.147 175.900 0.397 0.000 1.179 113 Y CA -1.511 56.750 58.100 0.268 0.000 1.050 113 Y CB 1.922 40.500 38.460 0.198 0.000 1.308 113 Y HN 0.741 nan 8.280 nan 0.000 0.456 114 H N 1.401 120.752 119.070 0.469 0.000 3.235 114 H HA 0.366 4.922 4.556 -0.001 0.000 0.324 114 H C -2.079 173.546 175.328 0.495 0.000 1.059 114 H CA -0.404 55.939 56.048 0.492 0.000 1.497 114 H CB 1.655 31.659 29.762 0.404 0.000 1.986 114 H HN 0.996 nan 8.280 nan 0.000 0.444 115 Q N 3.965 123.875 119.800 0.182 0.000 2.365 115 Q HA 0.322 4.662 4.340 -0.000 0.000 0.269 115 Q C -1.503 174.647 176.000 0.251 0.000 1.061 115 Q CA -0.983 54.986 55.803 0.276 0.000 0.816 115 Q CB 3.429 32.303 28.738 0.226 0.000 1.325 115 Q HN 0.530 nan 8.270 nan 0.000 0.446 116 Y N 0.289 120.758 120.300 0.282 0.000 2.499 116 Y HA 0.747 5.296 4.550 -0.001 0.000 0.347 116 Y C -1.454 174.636 175.900 0.317 0.000 0.987 116 Y CA -0.717 57.570 58.100 0.311 0.000 1.044 116 Y CB 1.866 40.581 38.460 0.425 0.000 1.245 116 Y HN 0.699 nan 8.280 nan 0.000 0.461 117 A N 3.994 126.950 122.820 0.227 0.000 2.488 117 A HA 0.541 4.861 4.320 -0.000 0.000 0.298 117 A C -2.634 175.103 177.584 0.256 0.000 1.044 117 A CA -0.504 51.708 52.037 0.292 0.000 0.693 117 A CB 0.920 20.026 19.000 0.176 0.000 1.272 117 A HN 0.653 nan 8.150 nan 0.000 0.402 118 Y N 1.725 122.120 120.300 0.158 0.000 2.328 118 Y HA 0.465 5.015 4.550 -0.001 0.000 0.337 118 Y C -0.127 175.780 175.900 0.012 0.000 0.966 118 Y CA -0.769 57.350 58.100 0.032 0.000 1.136 118 Y CB 1.009 39.433 38.460 -0.060 0.000 1.170 118 Y HN 0.882 nan 8.280 nan 0.000 0.470 119 D N 4.551 124.741 120.400 -0.350 0.000 2.705 119 D HA -0.165 4.475 4.640 -0.000 0.000 0.240 119 D C 1.103 177.335 176.300 -0.112 0.000 1.137 119 D CA 1.806 55.620 54.000 -0.309 0.000 0.677 119 D CB -1.130 39.380 40.800 -0.484 0.000 1.049 119 D HN 1.200 nan 8.370 nan 0.000 0.427 120 G N -0.236 108.544 108.800 -0.032 0.000 2.166 120 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.260 120 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.260 120 G C 0.325 175.248 174.900 0.039 0.000 0.986 120 G CA 1.052 46.157 45.100 0.008 0.000 0.683 120 G HN 0.673 nan 8.290 nan 0.000 0.527 121 K N 0.046 120.487 120.400 0.068 0.000 2.426 121 K HA 0.458 4.778 4.320 -0.000 0.000 0.251 121 K C -0.786 175.925 176.600 0.186 0.000 0.941 121 K CA -1.006 55.344 56.287 0.106 0.000 0.808 121 K CB 1.140 33.694 32.500 0.090 0.000 1.265 121 K HN -0.051 nan 8.250 nan 0.000 0.432 122 D N 2.132 122.639 120.400 0.179 0.000 2.525 122 D HA -0.058 4.581 4.640 -0.000 0.000 0.235 122 D C -0.169 176.318 176.300 0.313 0.000 1.137 122 D CA 0.741 54.876 54.000 0.226 0.000 0.868 122 D CB 0.461 41.359 40.800 0.164 0.000 1.180 122 D HN 0.460 nan 8.370 nan 0.000 0.465 123 Y N 2.686 123.131 120.300 0.242 0.000 2.891 123 Y HA 0.408 4.958 4.550 -0.000 0.000 0.228 123 Y C 0.157 176.143 175.900 0.144 0.000 1.000 123 Y CA 0.017 58.258 58.100 0.235 0.000 1.491 123 Y CB 0.437 39.111 38.460 0.356 0.000 1.394 123 Y HN 0.421 nan 8.280 nan 0.000 0.477 124 I N 0.662 121.387 120.570 0.259 0.000 2.865 124 I HA 0.701 4.871 4.170 -0.000 0.000 0.302 124 I C -1.810 174.570 176.117 0.438 0.000 1.140 124 I CA -1.077 60.309 61.300 0.143 0.000 1.021 124 I CB 2.153 40.066 38.000 -0.144 0.000 1.233 124 I HN 0.261 nan 8.210 nan 0.000 0.427 125 A N 5.593 128.719 122.820 0.509 0.000 2.547 125 A HA 0.597 4.917 4.320 -0.000 0.000 0.297 125 A C -1.853 176.094 177.584 0.605 0.000 1.056 125 A CA -0.515 51.873 52.037 0.585 0.000 0.688 125 A CB 1.542 20.765 19.000 0.371 0.000 1.282 125 A HN 0.590 nan 8.150 nan 0.000 0.400 126 L N 1.935 123.465 121.223 0.511 0.000 2.410 126 L HA 0.307 4.647 4.340 -0.000 0.000 0.273 126 L C 0.504 177.436 176.870 0.103 0.000 1.144 126 L CA 0.605 55.482 54.840 0.063 0.000 0.863 126 L CB 0.105 42.136 42.059 -0.046 0.000 1.140 126 L HN 0.708 nan 8.230 nan 0.000 0.463 127 K N 3.846 124.251 120.400 0.009 0.000 2.120 127 K HA 0.139 4.458 4.320 -0.000 0.000 0.245 127 K C 0.968 177.600 176.600 0.053 0.000 1.024 127 K CA -0.543 55.775 56.287 0.052 0.000 0.906 127 K CB 0.561 33.080 32.500 0.032 0.000 1.051 127 K HN 0.570 nan 8.250 nan 0.000 0.491 128 E N 1.388 121.633 120.200 0.075 0.000 2.130 128 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 128 E C 1.231 177.878 176.600 0.078 0.000 0.998 128 E CA 1.736 58.192 56.400 0.092 0.000 0.806 128 E CB -0.063 29.685 29.700 0.080 0.000 0.738 128 E HN 0.617 nan 8.360 nan 0.000 0.459 129 D N 0.713 121.137 120.400 0.040 0.000 2.363 129 D HA -0.138 4.501 4.640 -0.000 0.000 0.220 129 D C 1.037 177.332 176.300 -0.009 0.000 0.994 129 D CA 0.264 54.279 54.000 0.025 0.000 0.890 129 D CB -0.276 40.531 40.800 0.012 0.000 0.906 129 D HN 0.231 nan 8.370 nan 0.000 0.530 130 L N -1.095 120.103 121.223 -0.042 0.000 4.001 130 L HA -0.281 4.058 4.340 -0.000 0.000 0.413 130 L C 0.999 177.765 176.870 -0.174 0.000 1.185 130 L CA 0.635 55.408 54.840 -0.112 0.000 0.963 130 L CB -1.746 40.290 42.059 -0.038 0.000 1.976 130 L HN 0.196 nan 8.230 nan 0.000 0.939 131 R N -1.142 119.257 120.500 -0.168 0.000 2.521 131 R HA 0.264 4.604 4.340 -0.000 0.000 0.289 131 R C 0.577 176.775 176.300 -0.170 0.000 0.936 131 R CA 0.756 56.773 56.100 -0.138 0.000 1.089 131 R CB 1.136 31.403 30.300 -0.055 0.000 1.348 131 R HN 0.459 nan 8.270 nan 0.000 0.536 132 S N -0.772 114.780 115.700 -0.246 0.000 2.618 132 S HA 0.588 5.058 4.470 -0.000 0.000 0.277 132 S C -1.376 173.050 174.600 -0.291 0.000 1.138 132 S CA -1.011 57.077 58.200 -0.186 0.000 0.844 132 S CB 1.385 64.577 63.200 -0.013 0.000 1.127 132 S HN 0.195 nan 8.310 nan 0.000 0.474 133 W N 0.151 121.503 121.300 0.087 0.000 2.736 133 W HA 0.651 5.311 4.660 -0.000 0.000 0.355 133 W C -0.497 176.053 176.519 0.052 0.000 1.102 133 W CA -0.670 56.734 57.345 0.098 0.000 1.164 133 W CB 1.811 31.336 29.460 0.107 0.000 1.422 133 W HN 0.596 nan 8.180 nan 0.000 0.572 134 T N 2.055 116.803 114.554 0.324 0.000 2.991 134 T HA 0.537 4.887 4.350 -0.000 0.000 0.347 134 T C -0.264 174.487 174.700 0.085 0.000 1.122 134 T CA -0.541 61.656 62.100 0.162 0.000 1.062 134 T CB 0.337 69.285 68.868 0.133 0.000 1.043 134 T HN 0.530 nan 8.240 nan 0.000 0.491 135 A N 2.097 124.899 122.820 -0.030 0.000 2.409 135 A HA 0.673 4.993 4.320 -0.000 0.000 0.267 135 A C 1.550 179.043 177.584 -0.152 0.000 1.127 135 A CA -0.249 51.671 52.037 -0.196 0.000 0.795 135 A CB 0.106 18.905 19.000 -0.335 0.000 1.061 135 A HN 0.942 nan 8.150 nan 0.000 0.502 136 A N 2.489 125.214 122.820 -0.159 0.000 1.969 136 A HA 0.196 4.515 4.320 -0.000 0.000 0.218 136 A C 0.890 178.434 177.584 -0.067 0.000 1.169 136 A CA 1.907 53.907 52.037 -0.061 0.000 0.635 136 A CB -0.378 18.627 19.000 0.008 0.000 0.810 136 A HN 0.964 nan 8.150 nan 0.000 0.445 137 D N -4.778 115.541 120.400 -0.135 0.000 3.009 137 D HA 0.339 4.978 4.640 -0.000 0.000 0.318 137 D C 0.543 176.736 176.300 -0.179 0.000 1.273 137 D CA -0.446 53.496 54.000 -0.098 0.000 1.001 137 D CB -0.214 40.587 40.800 0.001 0.000 1.411 137 D HN -0.153 nan 8.370 nan 0.000 0.577 138 M N 0.329 119.836 119.600 -0.154 0.000 2.099 138 M HA 0.186 4.666 4.480 -0.000 0.000 0.262 138 M C 1.873 177.982 176.300 -0.319 0.000 1.067 138 M CA 2.432 57.611 55.300 -0.202 0.000 1.124 138 M CB -1.019 31.487 32.600 -0.157 0.000 1.353 138 M HN 0.592 nan 8.290 nan 0.000 0.410 139 A N -0.526 122.068 122.820 -0.376 0.000 1.877 139 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 139 A C 2.290 179.576 177.584 -0.497 0.000 1.186 139 A CA 2.010 53.737 52.037 -0.516 0.000 0.620 139 A CB -1.406 17.167 19.000 -0.712 0.000 0.822 139 A HN 0.589 nan 8.150 nan 0.000 0.443 140 A N -1.422 121.044 122.820 -0.591 0.000 2.121 140 A HA -0.109 4.210 4.320 -0.000 0.000 0.218 140 A C 2.022 179.196 177.584 -0.683 0.000 1.154 140 A CA 1.361 52.803 52.037 -0.991 0.000 0.679 140 A CB -0.378 17.787 19.000 -1.391 0.000 0.795 140 A HN 0.505 nan 8.150 nan 0.000 0.458 141 Q N -0.337 119.130 119.800 -0.555 0.000 2.096 141 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 141 Q C 2.138 177.707 176.000 -0.717 0.000 0.982 141 Q CA 2.122 57.568 55.803 -0.596 0.000 0.850 141 Q CB -0.962 27.525 28.738 -0.418 0.000 0.901 141 Q HN 0.668 nan 8.270 nan 0.000 0.422 142 T N 0.737 114.963 114.554 -0.547 0.000 2.720 142 T HA -0.122 4.227 4.350 -0.000 0.000 0.268 142 T C 1.862 176.312 174.700 -0.416 0.000 1.037 142 T CA 1.858 63.696 62.100 -0.437 0.000 1.144 142 T CB -0.292 68.189 68.868 -0.646 0.000 0.864 142 T HN 0.362 nan 8.240 nan 0.000 0.444 143 T N 1.640 115.884 114.554 -0.517 0.000 2.737 143 T HA -0.035 4.314 4.350 -0.000 0.000 0.265 143 T C 1.933 176.140 174.700 -0.822 0.000 1.038 143 T CA 1.016 62.693 62.100 -0.705 0.000 1.144 143 T CB -0.157 68.218 68.868 -0.823 0.000 0.866 143 T HN 0.374 nan 8.240 nan 0.000 0.434 144 K N 0.532 120.497 120.400 -0.725 0.000 2.034 144 K HA -0.243 4.076 4.320 -0.000 0.000 0.214 144 K C 2.104 178.521 176.600 -0.305 0.000 1.051 144 K CA 1.918 57.868 56.287 -0.562 0.000 0.931 144 K CB -0.280 31.949 32.500 -0.452 0.000 0.715 144 K HN 0.594 nan 8.250 nan 0.000 0.446 145 H N -0.152 118.796 119.070 -0.203 0.000 2.290 145 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 145 H C 2.287 177.555 175.328 -0.100 0.000 1.087 145 H CA 1.756 57.731 56.048 -0.122 0.000 1.291 145 H CB -0.050 29.637 29.762 -0.126 0.000 1.369 145 H HN 0.220 nan 8.280 nan 0.000 0.492 146 K N 0.344 120.731 120.400 -0.021 0.000 2.127 146 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 146 K C 1.477 178.157 176.600 0.134 0.000 1.047 146 K CA 1.783 58.075 56.287 0.008 0.000 0.927 146 K CB -0.077 32.389 32.500 -0.056 0.000 0.716 146 K HN 0.326 nan 8.250 nan 0.000 0.450 147 W N 1.327 122.489 121.300 -0.231 0.000 2.523 147 W HA 0.077 4.737 4.660 -0.001 0.000 0.278 147 W C 1.822 178.308 176.519 -0.055 0.000 1.236 147 W CA 0.426 57.616 57.345 -0.258 0.000 1.306 147 W CB -0.362 28.677 29.460 -0.702 0.000 1.101 147 W HN 0.212 nan 8.180 nan 0.000 0.577 148 E N 0.013 120.331 120.200 0.197 0.000 2.106 148 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 148 E C 2.211 178.745 176.600 -0.110 0.000 0.984 148 E CA 1.359 57.852 56.400 0.155 0.000 0.806 148 E CB -0.341 29.461 29.700 0.170 0.000 0.750 148 E HN 0.090 nan 8.360 nan 0.000 0.458 149 A N 0.867 123.644 122.820 -0.071 0.000 2.119 149 A HA 0.126 4.446 4.320 -0.000 0.000 0.217 149 A C 2.105 179.600 177.584 -0.148 0.000 1.153 149 A CA 1.126 53.076 52.037 -0.144 0.000 0.692 149 A CB -0.088 18.884 19.000 -0.046 0.000 0.799 149 A HN 0.241 nan 8.150 nan 0.000 0.458 150 A N -2.247 120.535 122.820 -0.063 0.000 2.308 150 A HA 0.281 4.600 4.320 -0.000 0.000 0.217 150 A C 0.700 178.320 177.584 0.060 0.000 1.216 150 A CA 0.304 52.340 52.037 -0.001 0.000 0.864 150 A CB -0.391 18.615 19.000 0.011 0.000 0.902 150 A HN 0.544 nan 8.150 nan 0.000 0.499 151 H N -1.400 117.720 119.070 0.084 0.000 2.791 151 H HA -0.148 4.408 4.556 -0.001 0.000 0.302 151 H C 1.327 176.688 175.328 0.055 0.000 1.198 151 H CA 0.645 56.739 56.048 0.077 0.000 1.145 151 H CB -2.072 27.709 29.762 0.032 0.000 1.385 151 H HN 0.290 nan 8.280 nan 0.000 0.409 152 V N -0.003 120.000 119.914 0.149 0.000 2.332 152 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 152 V C 2.665 178.812 176.094 0.088 0.000 1.055 152 V CA 2.340 64.661 62.300 0.036 0.000 1.038 152 V CB -0.680 31.051 31.823 -0.154 0.000 0.651 152 V HN 0.706 nan 8.190 nan 0.000 0.450 153 A N -0.604 122.326 122.820 0.184 0.000 1.972 153 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 153 A C 2.147 179.680 177.584 -0.085 0.000 1.169 153 A CA 1.770 53.733 52.037 -0.122 0.000 0.635 153 A CB -0.433 18.354 19.000 -0.354 0.000 0.810 153 A HN 0.652 nan 8.150 nan 0.000 0.446 154 E N -0.344 119.857 120.200 0.002 0.000 2.038 154 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 154 E C 2.258 178.834 176.600 -0.039 0.000 1.000 154 E CA 1.669 58.060 56.400 -0.015 0.000 0.803 154 E CB -0.240 29.465 29.700 0.009 0.000 0.750 154 E HN 0.753 nan 8.360 nan 0.000 0.448 155 Q N 0.344 120.121 119.800 -0.037 0.000 2.170 155 Q HA -0.119 4.221 4.340 -0.000 0.000 0.203 155 Q C 2.269 178.231 176.000 -0.064 0.000 0.976 155 Q CA 0.936 56.705 55.803 -0.057 0.000 0.858 155 Q CB 0.007 28.695 28.738 -0.084 0.000 0.907 155 Q HN 0.292 nan 8.270 nan 0.000 0.433 156 L N -0.183 120.982 121.223 -0.097 0.000 2.023 156 L HA -0.137 4.202 4.340 -0.000 0.000 0.205 156 L C 2.596 179.458 176.870 -0.013 0.000 1.073 156 L CA 1.055 55.841 54.840 -0.090 0.000 0.745 156 L CB -0.332 41.620 42.059 -0.177 0.000 0.900 156 L HN 0.170 nan 8.230 nan 0.000 0.435 157 R N 0.249 120.710 120.500 -0.065 0.000 2.133 157 R HA -0.232 4.107 4.340 -0.000 0.000 0.247 157 R C 2.180 178.426 176.300 -0.090 0.000 1.151 157 R CA 1.677 57.731 56.100 -0.077 0.000 0.971 157 R CB -0.204 30.040 30.300 -0.094 0.000 0.866 157 R HN 0.390 nan 8.270 nan 0.000 0.447 158 A N -0.271 122.518 122.820 -0.051 0.000 1.872 158 A HA -0.186 4.134 4.320 -0.000 0.000 0.214 158 A C 1.996 179.574 177.584 -0.009 0.000 1.187 158 A CA 1.223 53.232 52.037 -0.047 0.000 0.614 158 A CB -0.880 18.105 19.000 -0.024 0.000 0.826 158 A HN 0.621 nan 8.150 nan 0.000 0.442 159 Y N 0.718 120.975 120.300 -0.072 0.000 2.128 159 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 159 Y C 1.879 177.779 175.900 0.001 0.000 1.154 159 Y CA 2.024 60.105 58.100 -0.032 0.000 1.149 159 Y CB -0.370 38.055 38.460 -0.059 0.000 0.976 159 Y HN 0.196 nan 8.280 nan 0.000 0.505 160 L N 0.039 121.247 121.223 -0.025 0.000 2.131 160 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 160 L C 2.102 178.870 176.870 -0.170 0.000 1.092 160 L CA 1.778 56.584 54.840 -0.058 0.000 0.759 160 L CB -0.414 41.716 42.059 0.117 0.000 0.903 160 L HN 0.274 nan 8.230 nan 0.000 0.435 161 E N -0.871 119.119 120.200 -0.350 0.000 2.447 161 E HA 0.028 4.378 4.350 -0.000 0.000 0.195 161 E C 1.548 177.991 176.600 -0.262 0.000 1.028 161 E CA 0.419 56.471 56.400 -0.580 0.000 0.876 161 E CB 0.329 29.636 29.700 -0.655 0.000 0.885 161 E HN 0.505 nan 8.360 nan 0.000 0.500 162 G N 0.052 108.747 108.800 -0.175 0.000 2.560 162 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.212 162 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.212 162 G C 1.242 176.105 174.900 -0.062 0.000 2.038 162 G CA 0.379 45.426 45.100 -0.088 0.000 0.728 162 G HN 0.018 nan 8.290 nan 0.000 0.784 163 T N 0.658 115.187 114.554 -0.041 0.000 2.624 163 T HA -0.327 4.022 4.350 -0.000 0.000 0.266 163 T C 2.267 176.956 174.700 -0.018 0.000 1.050 163 T CA 1.840 63.975 62.100 0.058 0.000 1.163 163 T CB -0.848 68.064 68.868 0.074 0.000 0.861 163 T HN 0.397 nan 8.240 nan 0.000 0.443 164 c N 1.588 119.910 118.600 -0.463 0.000 2.440 164 c HA -0.112 4.458 4.570 -0.000 0.000 0.282 164 c C 2.963 177.067 174.090 0.023 0.000 1.223 164 c CA 1.465 57.606 56.329 -0.312 0.000 1.744 164 c CB -1.332 40.902 42.510 -0.459 0.000 2.061 164 c HN 0.568 nan 8.230 nan 0.000 0.456 165 V N 1.706 121.635 119.914 0.025 0.000 2.427 165 V HA -0.163 3.956 4.120 -0.000 0.000 0.248 165 V C 2.357 178.462 176.094 0.019 0.000 1.051 165 V CA 2.466 64.809 62.300 0.073 0.000 1.048 165 V CB -1.445 30.477 31.823 0.164 0.000 0.666 165 V HN 0.823 nan 8.190 nan 0.000 0.456 166 E N -0.364 119.842 120.200 0.010 0.000 2.110 166 E HA -0.266 4.083 4.350 -0.000 0.000 0.193 166 E C 1.897 178.373 176.600 -0.207 0.000 0.988 166 E CA 1.822 58.176 56.400 -0.077 0.000 0.804 166 E CB -0.620 29.036 29.700 -0.074 0.000 0.745 166 E HN 0.697 nan 8.360 nan 0.000 0.458 167 W N 0.657 121.851 121.300 -0.177 0.000 2.476 167 W HA 0.066 4.725 4.660 -0.001 0.000 0.281 167 W C 2.145 178.358 176.519 -0.509 0.000 1.230 167 W CA 0.158 57.284 57.345 -0.366 0.000 1.287 167 W CB -0.195 29.120 29.460 -0.241 0.000 1.108 167 W HN 0.146 nan 8.180 nan 0.000 0.567 168 L N 1.161 122.388 121.223 0.006 0.000 2.012 168 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 168 L C 2.274 179.001 176.870 -0.238 0.000 1.073 168 L CA 1.935 56.772 54.840 -0.006 0.000 0.748 168 L CB -0.952 41.117 42.059 0.016 0.000 0.891 168 L HN -0.060 nan 8.230 nan 0.000 0.431 169 R N -0.892 119.447 120.500 -0.269 0.000 2.096 169 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 169 R C 2.419 178.565 176.300 -0.256 0.000 1.127 169 R CA 1.538 57.448 56.100 -0.317 0.000 0.968 169 R CB -0.320 29.937 30.300 -0.071 0.000 0.861 169 R HN 0.400 nan 8.270 nan 0.000 0.440 170 R N 0.028 120.313 120.500 -0.359 0.000 2.070 170 R HA -0.186 4.154 4.340 -0.000 0.000 0.233 170 R C 1.891 178.033 176.300 -0.264 0.000 1.137 170 R CA 1.744 57.597 56.100 -0.413 0.000 0.945 170 R CB -0.326 29.505 30.300 -0.782 0.000 0.845 170 R HN 0.164 nan 8.270 nan 0.000 0.430 171 Y N 0.792 121.004 120.300 -0.147 0.000 2.256 171 Y HA -0.169 4.381 4.550 -0.001 0.000 0.288 171 Y C 2.062 177.697 175.900 -0.442 0.000 1.155 171 Y CA 0.903 58.884 58.100 -0.198 0.000 1.203 171 Y CB -0.482 37.865 38.460 -0.189 0.000 0.980 171 Y HN 0.105 nan 8.280 nan 0.000 0.530 172 L N -0.411 120.638 121.223 -0.290 0.000 2.275 172 L HA -0.178 4.161 4.340 -0.000 0.000 0.215 172 L C 1.892 178.676 176.870 -0.142 0.000 1.119 172 L CA 1.253 55.865 54.840 -0.380 0.000 0.790 172 L CB -0.267 41.330 42.059 -0.771 0.000 0.919 172 L HN 0.299 nan 8.230 nan 0.000 0.443 173 E N -0.582 119.586 120.200 -0.052 0.000 2.057 173 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 173 E C 1.745 178.319 176.600 -0.044 0.000 0.969 173 E CA 0.503 56.905 56.400 0.004 0.000 0.812 173 E CB -0.035 29.685 29.700 0.032 0.000 0.777 173 E HN 0.328 nan 8.360 nan 0.000 0.455 174 N N 0.550 119.233 118.700 -0.028 0.000 2.247 174 N HA -0.107 4.632 4.740 -0.000 0.000 0.189 174 N C 1.049 176.586 175.510 0.045 0.000 1.009 174 N CA 1.456 54.548 53.050 0.070 0.000 0.872 174 N CB -0.165 38.461 38.487 0.233 0.000 0.980 174 N HN 0.216 nan 8.380 nan 0.000 0.436 175 G N 0.073 108.705 108.800 -0.280 0.000 4.716 175 G HA2 0.070 4.029 3.960 -0.000 0.000 0.282 175 G HA3 0.070 4.029 3.960 -0.000 0.000 0.282 175 G C 0.951 175.601 174.900 -0.415 0.000 1.173 175 G CA -0.386 44.390 45.100 -0.541 0.000 0.913 175 G HN 0.261 nan 8.290 nan 0.000 0.566 176 K N 0.239 120.524 120.400 -0.192 0.000 2.209 176 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 176 K C 1.306 177.863 176.600 -0.072 0.000 1.048 176 K CA 1.257 57.481 56.287 -0.104 0.000 0.940 176 K CB 0.025 32.508 32.500 -0.028 0.000 0.729 176 K HN 0.388 nan 8.250 nan 0.000 0.451 177 E N 0.648 120.811 120.200 -0.063 0.000 2.208 177 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 177 E C 1.509 178.082 176.600 -0.046 0.000 0.988 177 E CA 1.414 57.797 56.400 -0.028 0.000 0.828 177 E CB 0.037 29.737 29.700 -0.000 0.000 0.763 177 E HN 0.413 nan 8.360 nan 0.000 0.478 178 T N 1.003 115.493 114.554 -0.107 0.000 2.953 178 T HA 0.078 4.428 4.350 -0.000 0.000 0.247 178 T C 1.963 176.564 174.700 -0.164 0.000 1.029 178 T CA 0.395 62.419 62.100 -0.127 0.000 1.144 178 T CB 0.067 68.881 68.868 -0.090 0.000 0.870 178 T HN 0.027 nan 8.240 nan 0.000 0.446 179 L N 0.731 121.835 121.223 -0.199 0.000 2.249 179 L HA 0.140 4.480 4.340 -0.000 0.000 0.207 179 L C 2.106 179.036 176.870 0.099 0.000 1.090 179 L CA 0.843 55.630 54.840 -0.089 0.000 0.802 179 L CB -0.337 41.551 42.059 -0.285 0.000 0.947 179 L HN 0.195 nan 8.230 nan 0.000 0.453 180 Q N 1.168 121.001 119.800 0.056 0.000 2.228 180 Q HA 0.061 4.401 4.340 -0.000 0.000 0.211 180 Q C 0.295 176.392 176.000 0.162 0.000 0.890 180 Q CA -0.140 55.755 55.803 0.155 0.000 0.953 180 Q CB 0.127 28.934 28.738 0.115 0.000 1.053 180 Q HN 0.460 nan 8.270 nan 0.000 0.471 181 R N 0.426 121.021 120.500 0.158 0.000 2.549 181 R HA 0.394 4.733 4.340 -0.000 0.000 0.267 181 R C -0.513 175.955 176.300 0.280 0.000 1.045 181 R CA -0.139 56.057 56.100 0.161 0.000 1.115 181 R CB 0.819 31.165 30.300 0.077 0.000 1.121 181 R HN -0.112 nan 8.270 nan 0.000 0.543 182 T N -0.660 114.047 114.554 0.254 0.000 3.298 182 T HA 0.154 4.504 4.350 -0.000 0.000 0.318 182 T C -1.374 173.501 174.700 0.293 0.000 1.165 182 T CA -0.994 61.291 62.100 0.309 0.000 1.557 182 T CB 0.400 69.403 68.868 0.225 0.000 0.898 182 T HN 0.511 nan 8.240 nan 0.000 0.585 183 D N 3.048 123.651 120.400 0.338 0.000 2.348 183 D HA 0.444 5.084 4.640 -0.000 0.000 0.259 183 D C 0.835 177.270 176.300 0.224 0.000 1.296 183 D CA 0.102 54.254 54.000 0.253 0.000 0.931 183 D CB 0.654 41.600 40.800 0.243 0.000 1.067 183 D HN 0.827 nan 8.370 nan 0.000 0.503 184 A N 4.323 127.237 122.820 0.156 0.000 2.483 184 A HA 0.349 4.669 4.320 -0.000 0.000 0.238 184 A C -2.078 175.524 177.584 0.031 0.000 1.070 184 A CA -0.992 51.083 52.037 0.064 0.000 0.770 184 A CB -0.096 18.960 19.000 0.093 0.000 1.008 184 A HN 0.281 nan 8.150 nan 0.000 0.497 185 P HA 0.139 nan 4.420 nan 0.000 0.268 185 P C -0.755 176.627 177.300 0.136 0.000 1.204 185 P CA 0.147 63.302 63.100 0.093 0.000 0.768 185 P CB 0.358 31.993 31.700 -0.108 0.000 0.842 186 K N 1.928 122.452 120.400 0.207 0.000 2.267 186 K HA 0.330 4.650 4.320 -0.000 0.000 0.282 186 K C 0.299 177.051 176.600 0.253 0.000 1.078 186 K CA -0.312 56.083 56.287 0.180 0.000 0.903 186 K CB 0.435 33.023 32.500 0.146 0.000 1.111 186 K HN 0.497 nan 8.250 nan 0.000 0.475 187 T N 0.589 115.273 114.554 0.217 0.000 2.888 187 T HA 0.498 4.848 4.350 -0.000 0.000 0.284 187 T C -0.424 174.471 174.700 0.324 0.000 1.017 187 T CA -0.811 61.437 62.100 0.245 0.000 1.022 187 T CB 1.446 70.388 68.868 0.125 0.000 1.013 187 T HN 0.790 nan 8.240 nan 0.000 0.465 188 H N 0.513 119.711 119.070 0.213 0.000 2.969 188 H HA 0.478 5.033 4.556 -0.000 0.000 0.304 188 H C -2.102 173.430 175.328 0.341 0.000 1.400 188 H CA -1.177 54.998 56.048 0.211 0.000 1.182 188 H CB 0.964 30.810 29.762 0.140 0.000 1.865 188 H HN 0.689 nan 8.280 nan 0.000 0.512 189 M N 1.388 121.183 119.600 0.325 0.000 2.662 189 M HA 0.472 4.952 4.480 -0.000 0.000 0.310 189 M C -0.329 176.242 176.300 0.451 0.000 1.204 189 M CA -0.681 54.847 55.300 0.380 0.000 0.891 189 M CB 2.672 35.579 32.600 0.511 0.000 1.732 189 M HN 0.891 nan 8.290 nan 0.000 0.467 190 T N -2.526 112.193 114.554 0.276 0.000 2.901 190 T HA 0.539 4.889 4.350 -0.000 0.000 0.293 190 T C -1.321 173.205 174.700 -0.290 0.000 1.084 190 T CA -0.676 61.465 62.100 0.069 0.000 1.008 190 T CB 1.964 70.904 68.868 0.119 0.000 1.170 190 T HN 0.786 nan 8.240 nan 0.000 0.509 191 H N 1.126 119.821 119.070 -0.625 0.000 3.240 191 H HA 0.371 4.927 4.556 -0.001 0.000 0.326 191 H C -1.544 173.420 175.328 -0.606 0.000 1.015 191 H CA -0.321 55.295 56.048 -0.719 0.000 1.504 191 H CB 0.773 29.866 29.762 -1.116 0.000 1.754 191 H HN 0.868 nan 8.280 nan 0.000 0.505 192 H N 2.255 121.083 119.070 -0.402 0.000 2.616 192 H HA 0.592 5.148 4.556 -0.001 0.000 0.353 192 H C -0.295 174.818 175.328 -0.358 0.000 1.170 192 H CA -0.406 55.495 56.048 -0.245 0.000 1.212 192 H CB 1.896 31.547 29.762 -0.186 0.000 1.653 192 H HN 0.660 nan 8.280 nan 0.000 0.537 193 A N 2.154 124.939 122.820 -0.059 0.000 2.736 193 A HA 0.272 4.592 4.320 -0.000 0.000 0.335 193 A C 0.990 178.508 177.584 -0.111 0.000 1.446 193 A CA -0.466 51.506 52.037 -0.108 0.000 1.028 193 A CB -0.478 18.513 19.000 -0.015 0.000 1.154 193 A HN 0.657 nan 8.150 nan 0.000 0.507 194 V N 1.758 121.569 119.914 -0.171 0.000 2.546 194 V HA -0.195 3.925 4.120 -0.000 0.000 0.254 194 V C 1.660 177.661 176.094 -0.155 0.000 1.076 194 V CA 2.465 64.667 62.300 -0.162 0.000 1.087 194 V CB -0.829 30.877 31.823 -0.195 0.000 0.674 194 V HN 1.053 nan 8.190 nan 0.000 0.470 195 S N -0.719 114.869 115.700 -0.186 0.000 4.140 195 S HA 0.240 4.710 4.470 -0.000 0.000 0.286 195 S C 0.056 174.600 174.600 -0.094 0.000 1.074 195 S CA 0.159 58.271 58.200 -0.148 0.000 1.289 195 S CB 1.046 64.102 63.200 -0.240 0.000 1.584 195 S HN 0.294 nan 8.310 nan 0.000 0.675 196 D N 0.118 120.499 120.400 -0.031 0.000 2.500 196 D HA 0.134 4.774 4.640 -0.000 0.000 0.217 196 D C 0.920 177.271 176.300 0.085 0.000 1.159 196 D CA 0.238 54.259 54.000 0.034 0.000 0.828 196 D CB -0.549 40.291 40.800 0.067 0.000 1.039 196 D HN 0.788 nan 8.370 nan 0.000 0.512 197 H N -1.063 117.997 119.070 -0.017 0.000 3.058 197 H HA 0.483 5.039 4.556 -0.001 0.000 0.266 197 H C -0.386 174.922 175.328 -0.033 0.000 1.135 197 H CA -0.239 55.799 56.048 -0.016 0.000 1.174 197 H CB 0.885 30.639 29.762 -0.013 0.000 1.581 197 H HN 0.054 nan 8.280 nan 0.000 0.553 198 E N 0.445 120.447 120.200 -0.331 0.000 2.433 198 E HA 0.747 5.097 4.350 -0.000 0.000 0.278 198 E C -1.514 174.928 176.600 -0.264 0.000 0.976 198 E CA -1.113 55.104 56.400 -0.305 0.000 0.793 198 E CB 2.913 32.365 29.700 -0.412 0.000 1.311 198 E HN 0.341 nan 8.360 nan 0.000 0.460 199 A N 1.084 123.717 122.820 -0.313 0.000 2.513 199 A HA 0.457 4.777 4.320 -0.000 0.000 0.296 199 A C -0.898 176.370 177.584 -0.527 0.000 1.052 199 A CA -0.638 51.128 52.037 -0.452 0.000 0.714 199 A CB 1.671 20.314 19.000 -0.595 0.000 1.279 199 A HN 0.373 nan 8.150 nan 0.000 0.397 200 T N 2.440 116.709 114.554 -0.475 0.000 2.814 200 T HA 0.402 4.751 4.350 -0.000 0.000 0.297 200 T C -0.380 174.012 174.700 -0.514 0.000 0.956 200 T CA 0.565 62.414 62.100 -0.419 0.000 1.123 200 T CB -0.132 68.582 68.868 -0.257 0.000 0.902 200 T HN 0.427 nan 8.240 nan 0.000 0.528 201 L N 4.746 125.638 121.223 -0.551 0.000 2.280 201 L HA 0.502 4.841 4.340 -0.000 0.000 0.287 201 L C 0.138 176.847 176.870 -0.269 0.000 1.023 201 L CA -0.174 54.369 54.840 -0.495 0.000 0.819 201 L CB 1.075 42.731 42.059 -0.671 0.000 1.212 201 L HN 0.490 nan 8.230 nan 0.000 0.420 202 R N 3.754 124.248 120.500 -0.009 0.000 2.393 202 R HA 0.469 4.809 4.340 -0.000 0.000 0.315 202 R C -1.381 175.056 176.300 0.227 0.000 0.952 202 R CA -0.463 55.686 56.100 0.082 0.000 0.842 202 R CB 1.263 31.434 30.300 -0.214 0.000 1.163 202 R HN 0.685 nan 8.270 nan 0.000 0.450 203 c N 6.415 125.198 118.600 0.306 0.000 2.285 203 c HA 0.495 5.065 4.570 -0.000 0.000 0.335 203 c C -0.990 173.071 174.090 -0.047 0.000 1.267 203 c CA -0.557 55.847 56.329 0.125 0.000 1.762 203 c CB -0.549 41.921 42.510 -0.066 0.000 2.365 203 c HN 0.866 nan 8.230 nan 0.000 0.527 204 W N 4.458 125.734 121.300 -0.040 0.000 2.429 204 W HA 0.596 5.256 4.660 -0.000 0.000 0.314 204 W C -0.019 176.550 176.519 0.083 0.000 1.062 204 W CA -0.379 56.965 57.345 -0.001 0.000 1.211 204 W CB 1.298 30.559 29.460 -0.331 0.000 1.305 204 W HN 0.870 nan 8.180 nan 0.000 0.476 205 A N 5.149 128.226 122.820 0.428 0.000 2.291 205 A HA 0.870 5.190 4.320 -0.000 0.000 0.311 205 A C -1.224 176.763 177.584 0.672 0.000 1.224 205 A CA -0.551 51.740 52.037 0.424 0.000 0.821 205 A CB 0.481 19.589 19.000 0.180 0.000 1.172 205 A HN 0.703 nan 8.150 nan 0.000 0.494 206 L N 1.493 123.042 121.223 0.545 0.000 2.354 206 L HA 0.620 4.960 4.340 -0.000 0.000 0.264 206 L C 0.953 177.965 176.870 0.236 0.000 1.008 206 L CA -0.723 54.337 54.840 0.368 0.000 0.819 206 L CB 1.991 44.228 42.059 0.297 0.000 1.339 206 L HN 0.954 nan 8.230 nan 0.000 0.420 207 S N 1.515 117.226 115.700 0.019 0.000 3.682 207 S HA -0.210 4.259 4.470 -0.000 0.000 0.354 207 S C -0.331 174.312 174.600 0.071 0.000 1.034 207 S CA 0.709 58.907 58.200 -0.002 0.000 1.084 207 S CB -1.344 61.887 63.200 0.052 0.000 0.903 207 S HN 0.503 nan 8.310 nan 0.000 0.470 208 F N -0.343 119.690 119.950 0.139 0.000 2.470 208 F HA 0.839 5.366 4.527 0.000 0.000 0.329 208 F C -0.546 175.461 175.800 0.344 0.000 1.072 208 F CA -1.539 56.514 58.000 0.088 0.000 0.989 208 F CB 0.571 39.436 39.000 -0.226 0.000 1.193 208 F HN 0.158 nan 8.300 nan 0.000 0.481 209 Y N 2.367 122.946 120.300 0.464 0.000 2.441 209 Y HA 0.547 5.097 4.550 -0.000 0.000 0.334 209 Y C -2.971 173.243 175.900 0.523 0.000 1.061 209 Y CA -2.424 55.971 58.100 0.491 0.000 1.032 209 Y CB 2.418 41.071 38.460 0.322 0.000 1.266 209 Y HN 0.446 nan 8.280 nan 0.000 0.441 210 P HA 0.319 nan 4.420 nan 0.000 0.297 210 P C -0.182 177.060 177.300 -0.096 0.000 1.303 210 P CA 0.304 62.996 63.100 -0.680 0.000 0.753 210 P CB 0.820 32.173 31.700 -0.577 0.000 1.281 211 A N -1.085 121.462 122.820 -0.455 0.000 1.968 211 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 211 A C 1.028 178.527 177.584 -0.142 0.000 1.169 211 A CA 0.996 52.724 52.037 -0.515 0.000 0.638 211 A CB -1.278 17.040 19.000 -1.137 0.000 0.812 211 A HN 0.562 nan 8.150 nan 0.000 0.446 212 E N 0.221 120.296 120.200 -0.209 0.000 2.729 212 E HA 0.254 4.604 4.350 -0.000 0.000 0.246 212 E C -0.459 176.053 176.600 -0.146 0.000 0.984 212 E CA 0.602 56.891 56.400 -0.185 0.000 0.951 212 E CB -0.223 29.342 29.700 -0.224 0.000 0.914 212 E HN 0.427 nan 8.360 nan 0.000 0.509 213 I N 3.006 123.503 120.570 -0.123 0.000 3.066 213 I HA 0.354 4.524 4.170 -0.000 0.000 0.307 213 I C -1.338 174.701 176.117 -0.129 0.000 1.366 213 I CA -0.537 60.682 61.300 -0.135 0.000 0.972 213 I CB 2.388 40.199 38.000 -0.315 0.000 1.307 213 I HN 0.430 nan 8.210 nan 0.000 0.470 214 T N 5.875 120.357 114.554 -0.121 0.000 2.949 214 T HA 0.519 4.869 4.350 -0.000 0.000 0.300 214 T C -0.885 173.762 174.700 -0.089 0.000 0.988 214 T CA -0.368 61.675 62.100 -0.094 0.000 0.993 214 T CB 1.103 69.926 68.868 -0.075 0.000 0.984 214 T HN 0.251 nan 8.240 nan 0.000 0.442 215 L N 4.051 125.224 121.223 -0.083 0.000 2.313 215 L HA 0.767 5.107 4.340 -0.000 0.000 0.283 215 L C 0.328 177.168 176.870 -0.051 0.000 1.013 215 L CA -0.770 54.020 54.840 -0.083 0.000 0.816 215 L CB 1.704 43.716 42.059 -0.079 0.000 1.236 215 L HN 0.751 nan 8.230 nan 0.000 0.419 216 T N -2.011 112.507 114.554 -0.061 0.000 2.933 216 T HA 0.507 4.857 4.350 -0.000 0.000 0.305 216 T C -1.178 173.520 174.700 -0.002 0.000 1.092 216 T CA -0.734 61.370 62.100 0.007 0.000 1.008 216 T CB 1.266 70.135 68.868 0.002 0.000 1.102 216 T HN 0.363 nan 8.240 nan 0.000 0.469 217 W N 1.166 122.538 121.300 0.121 0.000 2.448 217 W HA 0.630 5.289 4.660 -0.001 0.000 0.339 217 W C 0.283 176.886 176.519 0.140 0.000 1.124 217 W CA -0.466 56.986 57.345 0.178 0.000 1.262 217 W CB 1.500 31.073 29.460 0.188 0.000 1.251 217 W HN 0.687 nan 8.180 nan 0.000 0.597 218 Q N 1.752 121.832 119.800 0.467 0.000 2.389 218 Q HA 0.476 4.815 4.340 -0.000 0.000 0.277 218 Q C -1.021 175.003 176.000 0.040 0.000 1.082 218 Q CA -1.352 54.576 55.803 0.208 0.000 0.810 218 Q CB 3.030 31.852 28.738 0.141 0.000 1.374 218 Q HN 0.374 nan 8.270 nan 0.000 0.422 219 R N 1.701 122.103 120.500 -0.164 0.000 2.358 219 R HA 0.177 4.517 4.340 -0.000 0.000 0.309 219 R C -1.152 175.025 176.300 -0.206 0.000 1.026 219 R CA 0.011 55.837 56.100 -0.455 0.000 0.909 219 R CB 0.305 30.213 30.300 -0.652 0.000 1.153 219 R HN 0.684 nan 8.270 nan 0.000 0.515 220 D N 3.046 123.367 120.400 -0.132 0.000 3.051 220 D HA -0.139 4.501 4.640 -0.000 0.000 0.218 220 D C 0.678 176.966 176.300 -0.019 0.000 1.129 220 D CA 1.679 55.648 54.000 -0.052 0.000 0.868 220 D CB -1.222 39.546 40.800 -0.054 0.000 1.100 220 D HN 0.987 nan 8.370 nan 0.000 0.429 221 G N -0.454 108.346 108.800 0.001 0.000 2.176 221 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.253 221 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.253 221 G C -0.011 174.874 174.900 -0.026 0.000 0.979 221 G CA 0.392 45.494 45.100 0.005 0.000 0.641 221 G HN 0.455 nan 8.290 nan 0.000 0.530 222 E N 1.528 121.710 120.200 -0.029 0.000 2.151 222 E HA 0.356 4.705 4.350 -0.000 0.000 0.275 222 E C -0.643 175.948 176.600 -0.015 0.000 0.936 222 E CA -0.842 55.540 56.400 -0.030 0.000 0.777 222 E CB 1.056 30.738 29.700 -0.029 0.000 1.108 222 E HN 0.283 nan 8.360 nan 0.000 0.401 223 D N 2.456 122.848 120.400 -0.013 0.000 2.449 223 D HA -0.053 4.587 4.640 -0.000 0.000 0.236 223 D C 0.492 176.821 176.300 0.048 0.000 1.149 223 D CA 0.594 54.605 54.000 0.019 0.000 0.878 223 D CB 0.918 41.715 40.800 -0.005 0.000 1.198 223 D HN 0.390 nan 8.370 nan 0.000 0.446 224 Q N 0.874 120.737 119.800 0.105 0.000 2.175 224 Q HA 0.046 4.386 4.340 -0.000 0.000 0.225 224 Q C 1.220 177.278 176.000 0.098 0.000 0.837 224 Q CA -0.051 55.821 55.803 0.114 0.000 1.032 224 Q CB 0.515 29.367 28.738 0.191 0.000 1.137 224 Q HN 0.456 nan 8.270 nan 0.000 0.483 225 T N 1.414 116.012 114.554 0.073 0.000 2.684 225 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 225 T C 1.662 176.386 174.700 0.039 0.000 1.032 225 T CA 1.497 63.629 62.100 0.054 0.000 1.155 225 T CB 0.104 68.988 68.868 0.026 0.000 0.857 225 T HN 0.302 nan 8.240 nan 0.000 0.457 226 Q N 0.868 120.687 119.800 0.032 0.000 2.226 226 Q HA -0.058 4.281 4.340 -0.000 0.000 0.204 226 Q C 1.192 177.206 176.000 0.022 0.000 0.975 226 Q CA 1.106 56.922 55.803 0.022 0.000 0.866 226 Q CB -0.107 28.642 28.738 0.019 0.000 0.915 226 Q HN 0.635 nan 8.270 nan 0.000 0.440 227 D N 0.082 120.503 120.400 0.035 0.000 2.501 227 D HA 0.109 4.748 4.640 -0.000 0.000 0.224 227 D C -0.364 175.946 176.300 0.016 0.000 1.202 227 D CA 0.098 54.113 54.000 0.024 0.000 0.829 227 D CB 0.968 41.791 40.800 0.038 0.000 1.023 227 D HN 0.002 nan 8.370 nan 0.000 0.499 228 T N 0.645 115.224 114.554 0.041 0.000 2.823 228 T HA 0.222 4.572 4.350 -0.000 0.000 0.279 228 T C -0.101 174.624 174.700 0.042 0.000 0.998 228 T CA -0.542 61.596 62.100 0.062 0.000 0.994 228 T CB 2.728 71.694 68.868 0.163 0.000 0.960 228 T HN -0.110 nan 8.240 nan 0.000 0.448 229 E N 2.565 122.796 120.200 0.052 0.000 2.109 229 E HA 0.354 4.704 4.350 -0.000 0.000 0.278 229 E C -1.339 175.219 176.600 -0.071 0.000 0.954 229 E CA -0.664 55.747 56.400 0.019 0.000 0.779 229 E CB 0.667 30.422 29.700 0.091 0.000 1.093 229 E HN 0.268 nan 8.360 nan 0.000 0.401 230 L N 5.544 126.665 121.223 -0.170 0.000 2.296 230 L HA 0.264 4.604 4.340 -0.000 0.000 0.286 230 L C -0.256 176.340 176.870 -0.457 0.000 1.023 230 L CA -0.693 53.978 54.840 -0.282 0.000 0.812 230 L CB 1.583 43.552 42.059 -0.150 0.000 1.223 230 L HN 0.338 nan 8.230 nan 0.000 0.421 231 V N 1.066 120.511 119.914 -0.782 0.000 2.904 231 V HA 0.496 4.615 4.120 -0.000 0.000 0.305 231 V C 0.247 176.124 176.094 -0.361 0.000 1.067 231 V CA -0.912 60.998 62.300 -0.650 0.000 1.044 231 V CB 1.239 32.497 31.823 -0.942 0.000 1.050 231 V HN 0.874 nan 8.190 nan 0.000 0.475 232 E N 1.485 121.551 120.200 -0.223 0.000 2.392 232 E HA 0.115 4.465 4.350 -0.000 0.000 0.264 232 E C -0.152 176.403 176.600 -0.075 0.000 1.024 232 E CA -0.382 55.944 56.400 -0.124 0.000 0.903 232 E CB 0.630 30.284 29.700 -0.078 0.000 0.963 232 E HN 0.858 nan 8.360 nan 0.000 0.432 233 T N 5.326 119.866 114.554 -0.024 0.000 2.871 233 T HA 0.060 4.410 4.350 -0.000 0.000 0.296 233 T C 0.027 174.802 174.700 0.124 0.000 0.998 233 T CA 0.186 62.333 62.100 0.077 0.000 1.162 233 T CB -0.007 68.899 68.868 0.063 0.000 0.947 233 T HN 0.465 nan 8.240 nan 0.000 0.536 234 R N 2.794 123.414 120.500 0.200 0.000 2.807 234 R HA 0.629 4.968 4.340 -0.000 0.000 0.276 234 R C -3.392 173.047 176.300 0.231 0.000 0.979 234 R CA -2.649 53.564 56.100 0.188 0.000 0.928 234 R CB 1.069 31.437 30.300 0.113 0.000 1.191 234 R HN 0.224 nan 8.270 nan 0.000 0.471 235 P HA 0.145 nan 4.420 nan 0.000 0.281 235 P C -0.138 177.075 177.300 -0.145 0.000 1.252 235 P CA -0.194 62.822 63.100 -0.141 0.000 0.778 235 P CB 1.575 33.227 31.700 -0.080 0.000 0.895 236 A N 3.423 126.091 122.820 -0.253 0.000 2.016 236 A HA 0.292 4.611 4.320 -0.000 0.000 0.217 236 A C 1.712 179.225 177.584 -0.120 0.000 1.162 236 A CA 1.481 53.433 52.037 -0.142 0.000 0.662 236 A CB -1.237 17.668 19.000 -0.157 0.000 0.812 236 A HN 0.670 nan 8.150 nan 0.000 0.450 237 G N -0.139 108.563 108.800 -0.164 0.000 2.218 237 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.216 237 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.216 237 G C 0.304 175.141 174.900 -0.105 0.000 0.994 237 G CA 0.796 45.829 45.100 -0.112 0.000 0.637 237 G HN 0.861 nan 8.290 nan 0.000 0.505 238 D N -0.351 119.975 120.400 -0.122 0.000 2.462 238 D HA 0.462 5.102 4.640 -0.000 0.000 0.221 238 D C 1.611 177.849 176.300 -0.104 0.000 1.173 238 D CA 0.456 54.401 54.000 -0.091 0.000 0.831 238 D CB -0.186 40.572 40.800 -0.069 0.000 1.001 238 D HN 1.551 nan 8.370 nan 0.000 0.499 239 G N -0.107 108.601 108.800 -0.154 0.000 2.175 239 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 239 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 239 G C 0.483 175.296 174.900 -0.145 0.000 0.982 239 G CA 0.496 45.517 45.100 -0.131 0.000 0.641 239 G HN 0.854 nan 8.290 nan 0.000 0.527 240 T N -1.830 112.578 114.554 -0.243 0.000 2.938 240 T HA 0.833 5.182 4.350 -0.000 0.000 0.285 240 T C -0.162 174.151 174.700 -0.646 0.000 1.028 240 T CA -0.846 61.128 62.100 -0.210 0.000 1.005 240 T CB 2.257 71.074 68.868 -0.086 0.000 1.157 240 T HN 0.411 nan 8.240 nan 0.000 0.550 241 F N -0.351 119.365 119.950 -0.390 0.000 2.631 241 F HA 0.664 5.191 4.527 -0.000 0.000 0.328 241 F C 0.357 175.563 175.800 -0.989 0.000 1.067 241 F CA -0.981 56.655 58.000 -0.606 0.000 0.969 241 F CB 2.346 41.045 39.000 -0.503 0.000 1.332 241 F HN 0.583 nan 8.300 nan 0.000 0.490 242 Q N 0.749 120.413 119.800 -0.226 0.000 2.456 242 Q HA 0.630 4.969 4.340 -0.000 0.000 0.283 242 Q C -1.548 174.677 176.000 0.375 0.000 1.084 242 Q CA -1.333 54.531 55.803 0.102 0.000 0.801 242 Q CB 3.768 32.643 28.738 0.228 0.000 1.434 242 Q HN 0.508 nan 8.270 nan 0.000 0.419 243 K N 1.433 122.115 120.400 0.471 0.000 2.589 243 K HA 0.370 4.689 4.320 -0.000 0.000 0.265 243 K C -2.070 174.603 176.600 0.122 0.000 0.935 243 K CA -0.551 55.861 56.287 0.209 0.000 0.850 243 K CB 1.637 34.271 32.500 0.223 0.000 1.372 243 K HN 0.749 nan 8.250 nan 0.000 0.420 244 W N 1.508 122.695 121.300 -0.188 0.000 2.962 244 W HA 0.830 5.490 4.660 -0.001 0.000 0.341 244 W C -1.834 174.565 176.519 -0.200 0.000 1.155 244 W CA -1.083 56.033 57.345 -0.381 0.000 1.165 244 W CB 1.448 30.279 29.460 -1.048 0.000 1.435 244 W HN 0.650 nan 8.180 nan 0.000 0.546 245 A N 1.681 124.694 122.820 0.322 0.000 2.343 245 A HA 0.820 5.140 4.320 -0.000 0.000 0.308 245 A C -1.197 176.818 177.584 0.719 0.000 1.092 245 A CA -0.608 51.672 52.037 0.405 0.000 0.751 245 A CB 1.102 20.292 19.000 0.316 0.000 1.203 245 A HN 1.146 nan 8.150 nan 0.000 0.452 246 A N 1.683 124.819 122.820 0.526 0.000 2.350 246 A HA 0.812 5.132 4.320 -0.000 0.000 0.324 246 A C -0.170 177.284 177.584 -0.217 0.000 1.118 246 A CA -0.224 51.903 52.037 0.149 0.000 0.783 246 A CB 1.198 20.270 19.000 0.119 0.000 1.236 246 A HN 2.156 nan 8.150 nan 0.000 0.457 247 V N 0.005 119.511 119.914 -0.680 0.000 2.864 247 V HA 0.837 4.957 4.120 -0.000 0.000 0.314 247 V C -0.465 175.288 176.094 -0.568 0.000 1.073 247 V CA -0.819 61.101 62.300 -0.633 0.000 0.956 247 V CB 1.481 32.787 31.823 -0.863 0.000 1.023 247 V HN 0.633 nan 8.190 nan 0.000 0.435 248 V N 3.772 123.445 119.914 -0.403 0.000 2.383 248 V HA 0.511 4.631 4.120 -0.000 0.000 0.275 248 V C 0.012 175.852 176.094 -0.424 0.000 1.036 248 V CA -0.302 61.773 62.300 -0.376 0.000 0.889 248 V CB 1.339 33.018 31.823 -0.240 0.000 0.985 248 V HN 0.776 nan 8.190 nan 0.000 0.459 249 V N 7.340 126.958 119.914 -0.493 0.000 2.459 249 V HA 0.407 4.526 4.120 -0.000 0.000 0.295 249 V C -2.440 173.515 176.094 -0.231 0.000 1.029 249 V CA -2.292 59.730 62.300 -0.463 0.000 0.874 249 V CB 2.035 33.465 31.823 -0.656 0.000 0.985 249 V HN 0.720 nan 8.190 nan 0.000 0.438 250 P HA 0.170 nan 4.420 nan 0.000 0.271 250 P C -0.031 177.263 177.300 -0.011 0.000 1.233 250 P CA 0.016 63.096 63.100 -0.033 0.000 0.764 250 P CB 0.346 32.067 31.700 0.035 0.000 0.825 251 S N 2.865 118.555 115.700 -0.016 0.000 2.642 251 S HA 0.204 4.674 4.470 -0.000 0.000 0.308 251 S C 1.646 176.279 174.600 0.055 0.000 1.255 251 S CA 1.355 59.570 58.200 0.025 0.000 1.057 251 S CB -0.536 62.685 63.200 0.034 0.000 0.785 251 S HN 0.900 nan 8.310 nan 0.000 0.500 252 G N 2.666 111.511 108.800 0.075 0.000 2.391 252 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.204 252 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.204 252 G C 0.379 175.345 174.900 0.110 0.000 1.012 252 G CA 0.058 45.209 45.100 0.085 0.000 0.651 252 G HN 0.641 nan 8.290 nan 0.000 0.494 253 Q N 0.307 120.183 119.800 0.126 0.000 2.220 253 Q HA 0.350 4.690 4.340 -0.000 0.000 0.205 253 Q C 1.547 177.710 176.000 0.273 0.000 0.865 253 Q CA 0.303 56.224 55.803 0.196 0.000 0.960 253 Q CB 0.369 29.256 28.738 0.249 0.000 1.097 253 Q HN 0.523 nan 8.270 nan 0.000 0.493 254 E N 1.659 121.979 120.200 0.201 0.000 2.187 254 E HA -0.256 4.094 4.350 -0.000 0.000 0.199 254 E C 1.603 178.418 176.600 0.358 0.000 1.004 254 E CA 1.443 57.992 56.400 0.249 0.000 0.813 254 E CB -0.034 29.832 29.700 0.276 0.000 0.736 254 E HN 0.410 nan 8.360 nan 0.000 0.468 255 Q N -0.143 119.826 119.800 0.281 0.000 2.181 255 Q HA -0.112 4.227 4.340 -0.000 0.000 0.205 255 Q C 2.011 178.147 176.000 0.226 0.000 0.980 255 Q CA 1.171 57.111 55.803 0.229 0.000 0.862 255 Q CB -0.112 28.720 28.738 0.155 0.000 0.905 255 Q HN 0.246 nan 8.270 nan 0.000 0.429 256 R N -0.772 119.876 120.500 0.247 0.000 2.235 256 R HA -0.007 4.333 4.340 -0.000 0.000 0.213 256 R C 0.013 176.355 176.300 0.070 0.000 1.059 256 R CA 0.436 56.610 56.100 0.123 0.000 0.997 256 R CB 0.164 30.484 30.300 0.034 0.000 0.884 256 R HN 0.208 nan 8.270 nan 0.000 0.462 257 Y N 0.286 120.712 120.300 0.209 0.000 2.387 257 Y HA 0.234 4.785 4.550 0.001 0.000 0.330 257 Y C 0.683 176.824 175.900 0.401 0.000 1.133 257 Y CA -0.570 57.726 58.100 0.326 0.000 1.152 257 Y CB 1.873 40.517 38.460 0.307 0.000 1.215 257 Y HN -0.110 nan 8.280 nan 0.000 0.466 258 T N -0.880 113.999 114.554 0.542 0.000 2.909 258 T HA 0.504 4.854 4.350 -0.000 0.000 0.299 258 T C -1.158 173.509 174.700 -0.055 0.000 1.073 258 T CA -0.881 61.353 62.100 0.223 0.000 0.999 258 T CB 1.153 70.090 68.868 0.115 0.000 1.098 258 T HN 0.812 nan 8.240 nan 0.000 0.477 259 c N 2.345 120.594 118.600 -0.585 0.000 2.397 259 c HA 0.861 5.430 4.570 -0.000 0.000 0.343 259 c C -1.079 172.630 174.090 -0.635 0.000 1.188 259 c CA -0.179 55.612 56.329 -0.896 0.000 1.992 259 c CB -0.165 41.577 42.510 -1.279 0.000 2.358 259 c HN 1.083 nan 8.230 nan 0.000 0.518 260 H N 1.789 120.661 119.070 -0.330 0.000 2.689 260 H HA 0.596 5.152 4.556 0.000 0.000 0.346 260 H C -0.803 174.430 175.328 -0.159 0.000 1.037 260 H CA -0.348 55.592 56.048 -0.180 0.000 1.234 260 H CB 1.770 31.461 29.762 -0.119 0.000 1.572 260 H HN 0.512 nan 8.280 nan 0.000 0.524 261 V N 3.663 123.556 119.914 -0.034 0.000 2.448 261 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 261 V C -0.441 175.639 176.094 -0.023 0.000 1.025 261 V CA -0.801 61.466 62.300 -0.055 0.000 0.859 261 V CB 1.584 33.362 31.823 -0.076 0.000 0.988 261 V HN 0.742 nan 8.190 nan 0.000 0.431 262 Q N 3.946 123.726 119.800 -0.034 0.000 2.331 262 Q HA 0.598 4.938 4.340 -0.000 0.000 0.267 262 Q C -0.939 175.062 176.000 0.002 0.000 1.006 262 Q CA -0.467 55.326 55.803 -0.018 0.000 0.818 262 Q CB 2.416 31.133 28.738 -0.035 0.000 1.276 262 Q HN 0.817 nan 8.270 nan 0.000 0.450 263 H N 0.892 119.903 119.070 -0.098 0.000 3.008 263 H HA 0.127 4.683 4.556 -0.001 0.000 0.354 263 H C -0.041 175.254 175.328 -0.055 0.000 1.252 263 H CA -0.365 55.618 56.048 -0.108 0.000 1.117 263 H CB 2.243 31.926 29.762 -0.133 0.000 1.857 263 H HN 0.807 nan 8.280 nan 0.000 0.547 264 E N 1.631 121.526 120.200 -0.507 0.000 2.077 264 E HA -0.095 4.254 4.350 -0.000 0.000 0.193 264 E C 1.610 178.226 176.600 0.027 0.000 0.989 264 E CA 1.477 57.733 56.400 -0.240 0.000 0.800 264 E CB -0.342 29.153 29.700 -0.343 0.000 0.746 264 E HN 0.739 nan 8.360 nan 0.000 0.452 265 G N 0.026 109.007 108.800 0.301 0.000 2.848 265 G HA2 0.053 4.012 3.960 -0.000 0.000 0.208 265 G HA3 0.053 4.012 3.960 -0.000 0.000 0.208 265 G C 0.294 175.305 174.900 0.186 0.000 1.152 265 G CA -0.148 45.126 45.100 0.290 0.000 0.789 265 G HN 0.043 nan 8.290 nan 0.000 0.531 266 L N 0.515 121.832 121.223 0.156 0.000 2.282 266 L HA 0.310 4.650 4.340 -0.000 0.000 0.288 266 L C -1.322 175.582 176.870 0.058 0.000 1.033 266 L CA -1.863 53.030 54.840 0.088 0.000 0.807 266 L CB 2.135 44.237 42.059 0.071 0.000 1.209 266 L HN -0.098 nan 8.230 nan 0.000 0.423 267 P HA -0.021 nan 4.420 nan 0.000 0.216 267 P C -0.204 177.110 177.300 0.023 0.000 1.153 267 P CA 1.145 64.264 63.100 0.032 0.000 0.844 267 P CB 0.319 32.037 31.700 0.029 0.000 0.787 268 K N -0.427 119.987 120.400 0.023 0.000 2.371 268 K HA 0.347 4.667 4.320 -0.000 0.000 0.251 268 K C -2.626 173.986 176.600 0.020 0.000 0.934 268 K CA -2.387 53.912 56.287 0.019 0.000 0.798 268 K CB 1.674 34.184 32.500 0.016 0.000 1.204 268 K HN -0.120 nan 8.250 nan 0.000 0.427 269 P HA -0.012 nan 4.420 nan 0.000 0.262 269 P C -0.461 176.848 177.300 0.015 0.000 1.199 269 P CA 0.184 63.298 63.100 0.024 0.000 0.763 269 P CB 0.397 32.121 31.700 0.039 0.000 0.790 270 L N 3.397 124.616 121.223 -0.007 0.000 2.416 270 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 270 L C 0.962 177.767 176.870 -0.109 0.000 1.161 270 L CA 0.568 55.384 54.840 -0.041 0.000 0.845 270 L CB 0.241 42.276 42.059 -0.040 0.000 1.119 270 L HN 0.352 nan 8.230 nan 0.000 0.464 271 T N 4.718 119.185 114.554 -0.145 0.000 3.053 271 T HA 0.428 4.777 4.350 -0.000 0.000 0.363 271 T C -0.175 174.378 174.700 -0.246 0.000 1.239 271 T CA -0.560 61.348 62.100 -0.320 0.000 1.071 271 T CB 0.225 68.962 68.868 -0.218 0.000 1.089 271 T HN 0.117 nan 8.240 nan 0.000 0.527 272 L N 3.091 124.150 121.223 -0.273 0.000 2.436 272 L HA 0.580 4.920 4.340 -0.000 0.000 0.265 272 L C 0.824 177.636 176.870 -0.098 0.000 1.168 272 L CA 0.141 54.897 54.840 -0.140 0.000 0.815 272 L CB 0.349 42.341 42.059 -0.112 0.000 1.109 272 L HN 0.378 nan 8.230 nan 0.000 0.462 273 R N 0.970 121.489 120.500 0.033 0.000 2.604 273 R HA 0.142 4.482 4.340 -0.000 0.000 0.270 273 R C -1.406 175.029 176.300 0.226 0.000 1.052 273 R CA -0.652 55.532 56.100 0.139 0.000 0.902 273 R CB 1.694 32.043 30.300 0.082 0.000 1.233 273 R HN 0.676 nan 8.270 nan 0.000 0.455 274 W N 4.413 125.806 121.300 0.155 0.000 1.836 274 W HA 0.142 4.801 4.660 -0.001 0.000 0.449 274 W C -0.772 175.796 176.519 0.082 0.000 0.787 274 W CA 0.576 58.000 57.345 0.131 0.000 1.729 274 W CB 0.344 29.909 29.460 0.175 0.000 1.802 274 W HN 0.602 nan 8.180 nan 0.000 0.257 275 E N 0.000 120.104 120.200 -0.160 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 275 E CA 0.000 56.319 56.400 -0.136 0.000 0.976 275 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440