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 1hhj_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 3.881 3.960 -0.131 0.000 0.244 1 G C 0.000 174.913 174.900 0.021 0.000 0.946 1 G CA 0.000 45.161 45.100 0.101 0.000 0.502 2 S N 2.208 117.822 115.700 -0.144 0.000 2.572 2 S HA 0.696 5.087 4.470 -0.131 0.000 0.279 2 S C -0.053 174.264 174.600 -0.472 0.000 1.341 2 S CA -0.256 57.861 58.200 -0.137 0.000 1.043 2 S CB 1.216 64.364 63.200 -0.087 0.000 0.887 2 S HN 0.667 nan 8.310 nan 0.000 0.516 3 H N -0.003 119.059 119.070 -0.013 0.000 2.990 3 H HA 0.673 5.148 4.556 -0.135 0.000 0.343 3 H C -0.795 174.510 175.328 -0.039 0.000 1.270 3 H CA -0.570 55.446 56.048 -0.053 0.000 1.118 3 H CB 1.983 31.643 29.762 -0.170 0.000 1.861 3 H HN 0.910 nan 8.280 nan 0.000 0.544 4 S N 0.761 116.543 115.700 0.137 0.000 2.556 4 S HA 0.598 4.989 4.470 -0.131 0.000 0.271 4 S C -0.805 173.873 174.600 0.131 0.000 1.135 4 S CA -0.931 57.327 58.200 0.098 0.000 0.858 4 S CB 2.716 65.944 63.200 0.047 0.000 1.114 4 S HN 0.595 nan 8.310 nan 0.000 0.468 5 M N 2.369 122.055 119.600 0.143 0.000 2.393 5 M HA 0.692 5.093 4.480 -0.131 0.000 0.316 5 M C -1.426 174.931 176.300 0.096 0.000 1.087 5 M CA -0.345 55.066 55.300 0.184 0.000 0.937 5 M CB 1.478 34.243 32.600 0.276 0.000 1.668 5 M HN 0.780 nan 8.290 nan 0.000 0.438 6 R N 3.270 123.734 120.500 -0.061 0.000 2.698 6 R HA 0.444 4.705 4.340 -0.131 0.000 0.275 6 R C -2.157 173.690 176.300 -0.756 0.000 1.001 6 R CA -0.603 55.281 56.100 -0.361 0.000 0.896 6 R CB 1.917 31.909 30.300 -0.513 0.000 1.218 6 R HN 0.741 nan 8.270 nan 0.000 0.462 7 Y N 1.490 121.320 120.300 -0.784 0.000 2.350 7 Y HA 0.487 4.964 4.550 -0.122 0.000 0.338 7 Y C -0.432 174.654 175.900 -1.357 0.000 0.961 7 Y CA -0.600 56.905 58.100 -0.992 0.000 1.100 7 Y CB 1.503 39.405 38.460 -0.929 0.000 1.179 7 Y HN 0.358 nan 8.280 nan 0.000 0.454 8 F N 4.009 123.562 119.950 -0.662 0.000 2.467 8 F HA 0.592 5.126 4.527 0.011 0.000 0.336 8 F C -1.046 174.308 175.800 -0.743 0.000 1.123 8 F CA -1.141 56.564 58.000 -0.491 0.000 0.964 8 F CB 0.910 39.764 39.000 -0.244 0.000 1.136 8 F HN 0.200 nan 8.300 nan 0.000 0.447 9 F N 0.779 120.764 119.950 0.057 0.000 2.518 9 F HA 0.600 5.060 4.527 -0.111 0.000 0.323 9 F C -0.115 175.579 175.800 -0.177 0.000 1.129 9 F CA -0.915 57.006 58.000 -0.131 0.000 0.920 9 F CB 2.243 41.228 39.000 -0.026 0.000 1.160 9 F HN 0.229 nan 8.300 nan 0.000 0.440 10 T N 1.543 116.014 114.554 -0.139 0.000 2.815 10 T HA 0.438 4.709 4.350 -0.131 0.000 0.289 10 T C -0.674 174.022 174.700 -0.005 0.000 1.000 10 T CA -0.703 61.367 62.100 -0.050 0.000 0.958 10 T CB 1.527 70.364 68.868 -0.052 0.000 0.944 10 T HN 0.494 nan 8.240 nan 0.000 0.442 11 S N 2.296 118.095 115.700 0.164 0.000 2.482 11 S HA 0.745 5.136 4.470 -0.131 0.000 0.303 11 S C -0.675 174.050 174.600 0.207 0.000 1.091 11 S CA -0.552 57.816 58.200 0.281 0.000 1.057 11 S CB 0.717 64.185 63.200 0.447 0.000 1.031 11 S HN 0.503 nan 8.310 nan 0.000 0.485 12 V N 4.303 124.320 119.914 0.171 0.000 2.483 12 V HA 0.450 4.491 4.120 -0.131 0.000 0.297 12 V C -0.047 176.123 176.094 0.127 0.000 1.027 12 V CA -1.002 61.375 62.300 0.127 0.000 0.855 12 V CB 1.719 33.584 31.823 0.071 0.000 0.995 12 V HN 0.967 nan 8.190 nan 0.000 0.424 13 S N 4.672 120.453 115.700 0.135 0.000 2.549 13 S HA 0.445 4.836 4.470 -0.131 0.000 0.279 13 S C 0.120 174.763 174.600 0.071 0.000 1.321 13 S CA -0.675 57.596 58.200 0.118 0.000 1.054 13 S CB 0.580 63.869 63.200 0.149 0.000 0.899 13 S HN 0.702 nan 8.310 nan 0.000 0.497 14 R N 1.795 122.333 120.500 0.064 0.000 3.301 14 R HA 0.272 4.533 4.340 -0.131 0.000 0.286 14 R C -2.848 173.474 176.300 0.038 0.000 1.386 14 R CA -1.831 54.294 56.100 0.041 0.000 1.607 14 R CB 0.101 30.424 30.300 0.039 0.000 1.305 14 R HN 0.471 nan 8.270 nan 0.000 0.637 15 P HA -0.075 nan 4.420 nan 0.000 0.261 15 P C 0.935 178.250 177.300 0.025 0.000 1.183 15 P CA 1.166 64.288 63.100 0.037 0.000 0.761 15 P CB 0.831 32.555 31.700 0.039 0.000 0.785 16 G N 3.757 112.572 108.800 0.025 0.000 2.458 16 G HA2 -0.320 3.561 3.960 -0.131 0.000 0.237 16 G HA3 -0.320 3.561 3.960 -0.131 0.000 0.237 16 G C 0.348 175.258 174.900 0.018 0.000 1.113 16 G CA 0.259 45.370 45.100 0.019 0.000 0.655 16 G HN 0.707 nan 8.290 nan 0.000 0.513 17 R N 0.259 120.770 120.500 0.019 0.000 3.301 17 R HA 0.582 4.844 4.340 -0.131 0.000 0.286 17 R C 0.830 177.144 176.300 0.023 0.000 1.386 17 R CA 0.344 56.454 56.100 0.017 0.000 1.607 17 R CB 0.287 30.594 30.300 0.012 0.000 1.305 17 R HN 1.874 nan 8.270 nan 0.000 0.637 18 G N 1.426 110.241 108.800 0.025 0.000 2.545 18 G HA2 -0.270 3.611 3.960 -0.131 0.000 0.216 18 G HA3 -0.270 3.611 3.960 -0.131 0.000 0.216 18 G C -1.041 173.883 174.900 0.040 0.000 1.314 18 G CA -0.435 44.683 45.100 0.030 0.000 0.906 18 G HN 0.501 nan 8.290 nan 0.000 0.563 19 E N 2.008 122.236 120.200 0.047 0.000 2.349 19 E HA 0.558 4.830 4.350 -0.131 0.000 0.265 19 E C -1.510 175.136 176.600 0.078 0.000 1.064 19 E CA -1.152 55.284 56.400 0.060 0.000 0.886 19 E CB 0.650 30.388 29.700 0.063 0.000 1.036 19 E HN 0.432 nan 8.360 nan 0.000 0.413 20 P HA 0.003 nan 4.420 nan 0.000 0.268 20 P C -0.712 176.682 177.300 0.156 0.000 1.208 20 P CA -0.107 63.068 63.100 0.125 0.000 0.777 20 P CB 0.532 32.320 31.700 0.147 0.000 0.875 21 R N 1.916 122.506 120.500 0.150 0.000 2.390 21 R HA 0.460 4.721 4.340 -0.131 0.000 0.291 21 R C -1.364 175.086 176.300 0.251 0.000 1.070 21 R CA -0.235 55.956 56.100 0.152 0.000 1.014 21 R CB -0.425 29.924 30.300 0.083 0.000 1.007 21 R HN 0.421 nan 8.270 nan 0.000 0.466 22 F N 6.471 126.490 119.950 0.116 0.000 2.562 22 F HA 0.511 4.967 4.527 -0.118 0.000 0.319 22 F C -1.490 174.417 175.800 0.179 0.000 1.154 22 F CA -1.136 56.963 58.000 0.166 0.000 0.931 22 F CB 1.110 40.257 39.000 0.244 0.000 1.198 22 F HN 0.308 nan 8.300 nan 0.000 0.444 23 I N 5.211 125.451 120.570 -0.550 0.000 2.474 23 I HA 0.707 4.798 4.170 -0.131 0.000 0.294 23 I C -0.503 175.271 176.117 -0.573 0.000 1.005 23 I CA -0.927 60.150 61.300 -0.372 0.000 1.113 23 I CB 1.233 39.110 38.000 -0.205 0.000 1.289 23 I HN 0.722 nan 8.210 nan 0.000 0.436 24 A N 6.379 129.042 122.820 -0.262 0.000 2.359 24 A HA 0.811 5.052 4.320 -0.131 0.000 0.303 24 A C -0.671 176.856 177.584 -0.094 0.000 1.066 24 A CA -0.522 51.423 52.037 -0.153 0.000 0.730 24 A CB 1.696 20.815 19.000 0.199 0.000 1.211 24 A HN 0.595 nan 8.150 nan 0.000 0.439 25 V N -0.229 119.599 119.914 -0.143 0.000 3.001 25 V HA 1.029 5.071 4.120 -0.131 0.000 0.314 25 V C 0.150 176.148 176.094 -0.160 0.000 1.099 25 V CA -0.223 62.011 62.300 -0.110 0.000 0.989 25 V CB 1.609 33.431 31.823 -0.001 0.000 1.040 25 V HN 1.490 nan 8.190 nan 0.000 0.434 26 G N 0.947 109.497 108.800 -0.417 0.000 2.542 26 G HA2 0.725 4.606 3.960 -0.131 0.000 0.311 26 G HA3 0.725 4.606 3.960 -0.131 0.000 0.311 26 G C -2.155 172.409 174.900 -0.560 0.000 1.298 26 G CA -0.633 44.000 45.100 -0.779 0.000 0.973 26 G HN 0.672 nan 8.290 nan 0.000 0.487 27 Y N 0.060 120.271 120.300 -0.147 0.000 2.492 27 Y HA 0.522 5.016 4.550 -0.094 0.000 0.346 27 Y C -0.170 175.959 175.900 0.383 0.000 0.997 27 Y CA -0.829 57.418 58.100 0.245 0.000 1.025 27 Y CB 2.859 41.484 38.460 0.275 0.000 1.263 27 Y HN 0.397 nan 8.280 nan 0.000 0.454 28 V N 4.168 124.428 119.914 0.578 0.000 2.384 28 V HA 0.297 4.338 4.120 -0.131 0.000 0.287 28 V C -0.157 176.159 176.094 0.370 0.000 1.020 28 V CA -0.768 61.737 62.300 0.343 0.000 0.850 28 V CB 0.999 32.905 31.823 0.139 0.000 0.987 28 V HN 0.972 nan 8.190 nan 0.000 0.436 29 D N 3.239 123.816 120.400 0.295 0.000 3.740 29 D HA -0.258 4.304 4.640 -0.131 0.000 0.147 29 D C 0.595 177.087 176.300 0.319 0.000 0.885 29 D CA 1.946 56.101 54.000 0.259 0.000 1.051 29 D CB -0.307 40.672 40.800 0.298 0.000 0.480 29 D HN 0.729 nan 8.370 nan 0.000 0.469 30 D N 0.623 121.260 120.400 0.395 0.000 2.388 30 D HA 0.124 4.685 4.640 -0.131 0.000 0.221 30 D C -0.243 176.491 176.300 0.723 0.000 1.133 30 D CA 0.365 54.650 54.000 0.475 0.000 0.831 30 D CB 0.349 41.344 40.800 0.325 0.000 0.962 30 D HN 0.070 nan 8.370 nan 0.000 0.502 31 T N 1.018 115.966 114.554 0.658 0.000 2.770 31 T HA 0.158 4.429 4.350 -0.131 0.000 0.283 31 T C 0.066 174.950 174.700 0.308 0.000 0.988 31 T CA -0.502 61.884 62.100 0.476 0.000 0.957 31 T CB 2.459 71.574 68.868 0.411 0.000 0.930 31 T HN -0.055 nan 8.240 nan 0.000 0.443 32 Q N 2.544 122.270 119.800 -0.123 0.000 2.313 32 Q HA 0.215 4.476 4.340 -0.131 0.000 0.266 32 Q C -0.039 175.832 176.000 -0.215 0.000 0.989 32 Q CA -0.076 55.321 55.803 -0.677 0.000 0.890 32 Q CB 0.299 28.540 28.738 -0.829 0.000 1.200 32 Q HN 0.824 nan 8.270 nan 0.000 0.396 33 F N 2.632 122.389 119.950 -0.323 0.000 2.680 33 F HA 0.278 4.725 4.527 -0.134 0.000 0.290 33 F C -0.075 175.575 175.800 -0.250 0.000 1.114 33 F CA -0.378 57.401 58.000 -0.369 0.000 1.333 33 F CB 0.096 38.791 39.000 -0.507 0.000 1.091 33 F HN 0.191 nan 8.300 nan 0.000 0.606 34 V N 0.302 119.892 119.914 -0.541 0.000 3.160 34 V HA 0.912 4.953 4.120 -0.131 0.000 0.310 34 V C -0.942 175.025 176.094 -0.212 0.000 1.181 34 V CA -1.248 60.922 62.300 -0.216 0.000 1.047 34 V CB 1.885 33.660 31.823 -0.081 0.000 1.068 34 V HN 0.558 nan 8.190 nan 0.000 0.441 35 R N 0.739 121.206 120.500 -0.054 0.000 2.692 35 R HA 0.828 5.089 4.340 -0.131 0.000 0.269 35 R C -1.973 174.393 176.300 0.111 0.000 1.030 35 R CA -0.590 55.493 56.100 -0.030 0.000 0.882 35 R CB 1.664 31.910 30.300 -0.089 0.000 1.250 35 R HN 1.037 nan 8.270 nan 0.000 0.465 36 F N 1.291 121.228 119.950 -0.021 0.000 2.581 36 F HA 0.565 5.011 4.527 -0.136 0.000 0.311 36 F C -1.829 173.973 175.800 0.004 0.000 1.113 36 F CA -0.628 57.393 58.000 0.035 0.000 0.935 36 F CB 2.478 41.551 39.000 0.123 0.000 1.232 36 F HN 0.748 nan 8.300 nan 0.000 0.445 37 D N 2.600 122.537 120.400 -0.771 0.000 2.863 37 D HA 0.235 4.797 4.640 -0.131 0.000 0.245 37 D C 0.532 176.373 176.300 -0.765 0.000 1.211 37 D CA 0.034 53.709 54.000 -0.542 0.000 0.888 37 D CB 2.265 42.891 40.800 -0.290 0.000 1.483 37 D HN 0.528 nan 8.370 nan 0.000 0.533 38 S N 2.650 118.137 115.700 -0.354 0.000 2.374 38 S HA -0.211 4.180 4.470 -0.131 0.000 0.227 38 S C 0.951 175.500 174.600 -0.085 0.000 1.037 38 S CA 1.045 59.204 58.200 -0.070 0.000 1.024 38 S CB -0.113 63.220 63.200 0.222 0.000 0.861 38 S HN 0.473 nan 8.310 nan 0.000 0.456 39 D N 2.271 122.617 120.400 -0.089 0.000 2.324 39 D HA 0.506 5.067 4.640 -0.131 0.000 0.235 39 D C 0.434 176.677 176.300 -0.094 0.000 1.095 39 D CA 0.420 54.383 54.000 -0.062 0.000 0.871 39 D CB 0.063 40.838 40.800 -0.041 0.000 0.906 39 D HN 0.607 nan 8.370 nan 0.000 0.522 40 A N 0.017 122.742 122.820 -0.158 0.000 2.282 40 A HA 0.659 4.900 4.320 -0.131 0.000 0.319 40 A C 1.441 178.964 177.584 -0.102 0.000 1.121 40 A CA -0.048 51.902 52.037 -0.145 0.000 0.836 40 A CB 1.120 19.996 19.000 -0.206 0.000 1.146 40 A HN 0.101 nan 8.150 nan 0.000 0.494 41 A N 0.716 123.491 122.820 -0.074 0.000 1.930 41 A HA -0.044 4.197 4.320 -0.131 0.000 0.217 41 A C 2.332 179.897 177.584 -0.032 0.000 1.175 41 A CA 2.346 54.356 52.037 -0.045 0.000 0.627 41 A CB -1.022 17.954 19.000 -0.040 0.000 0.815 41 A HN 1.515 nan 8.150 nan 0.000 0.443 42 S N -1.576 114.097 115.700 -0.045 0.000 2.387 42 S HA -0.120 4.271 4.470 -0.131 0.000 0.226 42 S C 0.867 175.485 174.600 0.029 0.000 1.026 42 S CA 0.860 59.051 58.200 -0.016 0.000 0.972 42 S CB -0.404 62.776 63.200 -0.032 0.000 0.814 42 S HN 0.553 nan 8.310 nan 0.000 0.477 43 Q N 0.886 120.692 119.800 0.010 0.000 2.452 43 Q HA -0.147 4.114 4.340 -0.131 0.000 0.318 43 Q C -0.633 175.563 176.000 0.326 0.000 1.386 43 Q CA 0.729 56.617 55.803 0.142 0.000 0.872 43 Q CB -1.007 27.818 28.738 0.145 0.000 1.151 43 Q HN 0.693 nan 8.270 nan 0.000 0.417 44 R N -0.341 120.337 120.500 0.298 0.000 2.799 44 R HA 0.563 4.825 4.340 -0.131 0.000 0.270 44 R C -0.410 176.133 176.300 0.405 0.000 1.010 44 R CA -1.206 55.077 56.100 0.305 0.000 0.916 44 R CB 0.980 31.366 30.300 0.144 0.000 1.228 44 R HN 0.131 nan 8.270 nan 0.000 0.469 45 M N 1.654 121.481 119.600 0.379 0.000 2.185 45 M HA 0.187 4.588 4.480 -0.131 0.000 0.357 45 M C -0.841 175.627 176.300 0.280 0.000 1.260 45 M CA 0.791 56.332 55.300 0.402 0.000 1.124 45 M CB 0.693 33.534 32.600 0.402 0.000 1.600 45 M HN 0.372 nan 8.290 nan 0.000 0.467 46 E N 6.416 126.698 120.200 0.136 0.000 2.238 46 E HA 0.500 4.771 4.350 -0.131 0.000 0.267 46 E C -2.557 173.959 176.600 -0.140 0.000 0.887 46 E CA -2.127 54.183 56.400 -0.150 0.000 0.769 46 E CB 1.462 31.083 29.700 -0.130 0.000 1.187 46 E HN 0.489 nan 8.360 nan 0.000 0.416 47 P HA 0.090 nan 4.420 nan 0.000 0.271 47 P C -0.199 177.011 177.300 -0.151 0.000 1.216 47 P CA -0.211 62.806 63.100 -0.137 0.000 0.776 47 P CB 1.040 32.575 31.700 -0.274 0.000 0.881 48 R N 0.635 121.042 120.500 -0.154 0.000 2.541 48 R HA 0.454 4.716 4.340 -0.131 0.000 0.332 48 R C 0.121 176.304 176.300 -0.195 0.000 0.951 48 R CA -0.244 55.751 56.100 -0.175 0.000 1.136 48 R CB 0.661 30.846 30.300 -0.191 0.000 1.449 48 R HN 0.562 nan 8.270 nan 0.000 0.531 49 A N 0.894 123.540 122.820 -0.290 0.000 2.449 49 A HA 0.631 4.872 4.320 -0.131 0.000 0.302 49 A C -2.270 175.063 177.584 -0.418 0.000 1.048 49 A CA -1.345 50.471 52.037 -0.368 0.000 0.708 49 A CB 2.026 20.659 19.000 -0.613 0.000 1.274 49 A HN -0.197 nan 8.150 nan 0.000 0.410 50 P HA -0.139 nan 4.420 nan 0.000 0.218 50 P C 1.374 178.642 177.300 -0.054 0.000 1.148 50 P CA 1.574 64.617 63.100 -0.095 0.000 0.822 50 P CB -0.019 31.684 31.700 0.005 0.000 0.784 51 W N -1.039 120.275 121.300 0.023 0.000 2.525 51 W HA 0.027 4.601 4.660 -0.143 0.000 0.259 51 W C 1.234 177.777 176.519 0.040 0.000 1.253 51 W CA 0.176 57.535 57.345 0.022 0.000 1.262 51 W CB -1.313 28.146 29.460 -0.001 0.000 1.122 51 W HN -0.046 nan 8.180 nan 0.000 0.607 52 I N 1.426 121.736 120.570 -0.433 0.000 3.427 52 I HA -0.027 4.064 4.170 -0.131 0.000 0.288 52 I C 2.275 178.467 176.117 0.125 0.000 1.249 52 I CA 0.823 61.974 61.300 -0.248 0.000 1.421 52 I CB -0.228 37.420 38.000 -0.586 0.000 1.086 52 I HN -0.155 nan 8.210 nan 0.000 0.448 53 E N 0.597 120.832 120.200 0.058 0.000 2.160 53 E HA -0.264 4.007 4.350 -0.131 0.000 0.195 53 E C 1.382 178.091 176.600 0.180 0.000 0.991 53 E CA 1.296 57.755 56.400 0.097 0.000 0.810 53 E CB -0.192 29.494 29.700 -0.023 0.000 0.742 53 E HN 0.685 nan 8.360 nan 0.000 0.466 54 Q N 0.936 120.829 119.800 0.154 0.000 2.322 54 Q HA 0.092 4.353 4.340 -0.131 0.000 0.203 54 Q C 0.118 176.225 176.000 0.177 0.000 0.923 54 Q CA 0.215 56.110 55.803 0.153 0.000 0.949 54 Q CB 0.216 29.021 28.738 0.113 0.000 1.039 54 Q HN 0.053 nan 8.270 nan 0.000 0.496 55 E N 1.659 121.988 120.200 0.215 0.000 2.390 55 E HA 0.221 4.492 4.350 -0.131 0.000 0.261 55 E C 0.263 177.017 176.600 0.257 0.000 1.076 55 E CA 0.246 56.692 56.400 0.076 0.000 0.905 55 E CB 0.973 30.409 29.700 -0.440 0.000 0.984 55 E HN 0.375 nan 8.360 nan 0.000 0.427 56 G N 1.906 110.827 108.800 0.202 0.000 2.621 56 G HA2 0.133 4.014 3.960 -0.131 0.000 0.271 56 G HA3 0.133 4.014 3.960 -0.131 0.000 0.271 56 G C -1.678 173.439 174.900 0.362 0.000 1.236 56 G CA -0.836 44.416 45.100 0.254 0.000 0.958 56 G HN 0.314 nan 8.290 nan 0.000 0.512 57 P HA -0.092 nan 4.420 nan 0.000 0.218 57 P C 1.607 179.048 177.300 0.236 0.000 1.148 57 P CA 0.829 64.110 63.100 0.301 0.000 0.822 57 P CB 0.269 32.086 31.700 0.196 0.000 0.784 58 E N -1.087 119.221 120.200 0.180 0.000 2.051 58 E HA -0.216 4.055 4.350 -0.131 0.000 0.192 58 E C 1.959 178.613 176.600 0.090 0.000 0.991 58 E CA 1.273 57.750 56.400 0.129 0.000 0.799 58 E CB -0.777 29.001 29.700 0.130 0.000 0.748 58 E HN 0.242 nan 8.360 nan 0.000 0.449 59 Y N -0.255 120.015 120.300 -0.051 0.000 2.070 59 Y HA -0.270 4.199 4.550 -0.135 0.000 0.280 59 Y C 2.196 177.900 175.900 -0.326 0.000 1.148 59 Y CA 2.456 60.409 58.100 -0.245 0.000 1.125 59 Y CB -0.821 37.397 38.460 -0.403 0.000 0.975 59 Y HN 0.074 nan 8.280 nan 0.000 0.492 60 W N 0.694 122.155 121.300 0.267 0.000 2.358 60 W HA -0.199 4.378 4.660 -0.138 0.000 0.303 60 W C 2.158 178.696 176.519 0.033 0.000 1.208 60 W CA 1.012 58.444 57.345 0.144 0.000 1.274 60 W CB -0.369 29.197 29.460 0.176 0.000 1.138 60 W HN 0.103 nan 8.180 nan 0.000 0.515 61 D N -0.639 119.887 120.400 0.211 0.000 2.117 61 D HA -0.097 4.464 4.640 -0.131 0.000 0.198 61 D C 2.406 178.720 176.300 0.024 0.000 0.982 61 D CA 1.757 55.829 54.000 0.121 0.000 0.828 61 D CB -1.137 39.727 40.800 0.106 0.000 0.967 61 D HN 0.195 nan 8.370 nan 0.000 0.464 62 G N 0.959 109.732 108.800 -0.045 0.000 2.418 62 G HA2 -0.222 3.660 3.960 -0.131 0.000 0.217 62 G HA3 -0.222 3.660 3.960 -0.131 0.000 0.217 62 G C 1.504 176.298 174.900 -0.176 0.000 1.158 62 G CA 0.470 45.503 45.100 -0.112 0.000 0.771 62 G HN 0.143 nan 8.290 nan 0.000 0.545 63 E N 0.429 120.467 120.200 -0.270 0.000 2.208 63 E HA -0.049 4.222 4.350 -0.131 0.000 0.193 63 E C 2.715 179.243 176.600 -0.120 0.000 0.988 63 E CA 0.960 57.197 56.400 -0.272 0.000 0.828 63 E CB -0.570 28.881 29.700 -0.416 0.000 0.763 63 E HN 0.314 nan 8.360 nan 0.000 0.478 64 T N 1.124 115.670 114.554 -0.013 0.000 2.777 64 T HA -0.126 4.145 4.350 -0.131 0.000 0.266 64 T C 1.935 176.593 174.700 -0.070 0.000 1.040 64 T CA 1.100 63.212 62.100 0.020 0.000 1.141 64 T CB 0.003 68.941 68.868 0.118 0.000 0.868 64 T HN 0.118 nan 8.240 nan 0.000 0.444 65 R N 0.979 121.444 120.500 -0.059 0.000 2.066 65 R HA -0.034 4.228 4.340 -0.131 0.000 0.232 65 R C 2.362 178.603 176.300 -0.098 0.000 1.131 65 R CA 1.310 57.370 56.100 -0.066 0.000 0.955 65 R CB -0.032 30.240 30.300 -0.047 0.000 0.851 65 R HN 0.303 nan 8.270 nan 0.000 0.432 66 K N -0.175 120.156 120.400 -0.115 0.000 2.025 66 K HA -0.097 4.145 4.320 -0.131 0.000 0.207 66 K C 1.998 178.523 176.600 -0.125 0.000 1.049 66 K CA 1.282 57.510 56.287 -0.098 0.000 0.933 66 K CB -0.270 32.148 32.500 -0.137 0.000 0.714 66 K HN 0.057 nan 8.250 nan 0.000 0.438 67 V N 1.995 121.753 119.914 -0.260 0.000 2.515 67 V HA -0.231 3.811 4.120 -0.131 0.000 0.250 67 V C 1.844 177.683 176.094 -0.426 0.000 1.058 67 V CA 1.729 63.823 62.300 -0.343 0.000 1.064 67 V CB -0.207 31.416 31.823 -0.333 0.000 0.675 67 V HN 0.272 nan 8.190 nan 0.000 0.461 68 K N -0.201 119.940 120.400 -0.431 0.000 2.155 68 K HA -0.021 4.220 4.320 -0.131 0.000 0.203 68 K C 2.227 178.698 176.600 -0.215 0.000 1.052 68 K CA 1.218 57.288 56.287 -0.361 0.000 0.948 68 K CB -0.318 32.058 32.500 -0.206 0.000 0.728 68 K HN 0.538 nan 8.250 nan 0.000 0.448 69 A N 1.144 123.881 122.820 -0.138 0.000 1.902 69 A HA -0.193 4.049 4.320 -0.131 0.000 0.217 69 A C 1.674 179.177 177.584 -0.134 0.000 1.181 69 A CA 1.499 53.470 52.037 -0.110 0.000 0.623 69 A CB -0.737 18.218 19.000 -0.076 0.000 0.818 69 A HN 0.262 nan 8.150 nan 0.000 0.443 70 H N -0.692 118.216 119.070 -0.270 0.000 2.390 70 H HA -0.097 4.381 4.556 -0.132 0.000 0.298 70 H C 2.591 177.609 175.328 -0.515 0.000 1.106 70 H CA 1.636 57.502 56.048 -0.303 0.000 1.297 70 H CB -0.234 29.367 29.762 -0.269 0.000 1.375 70 H HN 0.476 nan 8.280 nan 0.000 0.509 71 S N -0.638 114.684 115.700 -0.630 0.000 2.355 71 S HA -0.188 4.203 4.470 -0.131 0.000 0.222 71 S C 2.152 176.498 174.600 -0.423 0.000 1.031 71 S CA 1.187 58.787 58.200 -1.001 0.000 0.993 71 S CB -0.105 62.764 63.200 -0.552 0.000 0.859 71 S HN 0.487 nan 8.310 nan 0.000 0.453 72 Q N 0.160 119.817 119.800 -0.238 0.000 2.020 72 Q HA -0.130 4.131 4.340 -0.131 0.000 0.202 72 Q C 2.056 177.977 176.000 -0.131 0.000 0.982 72 Q CA 1.984 57.704 55.803 -0.138 0.000 0.838 72 Q CB -0.732 27.942 28.738 -0.107 0.000 0.899 72 Q HN 0.520 nan 8.270 nan 0.000 0.423 73 T N 0.064 114.519 114.554 -0.167 0.000 2.624 73 T HA -0.210 4.062 4.350 -0.131 0.000 0.268 73 T C 1.454 176.052 174.700 -0.170 0.000 1.041 73 T CA 2.027 64.017 62.100 -0.184 0.000 1.159 73 T CB -0.492 68.221 68.868 -0.258 0.000 0.863 73 T HN 0.509 nan 8.240 nan 0.000 0.434 74 H N 0.542 119.542 119.070 -0.116 0.000 2.491 74 H HA 0.016 4.496 4.556 -0.127 0.000 0.290 74 H C 2.397 177.749 175.328 0.039 0.000 1.050 74 H CA 1.290 57.350 56.048 0.020 0.000 1.309 74 H CB -0.007 29.795 29.762 0.067 0.000 1.392 74 H HN 0.420 nan 8.280 nan 0.000 0.554 75 R N -0.035 120.511 120.500 0.077 0.000 2.100 75 R HA -0.006 4.256 4.340 -0.131 0.000 0.220 75 R C 1.644 177.957 176.300 0.021 0.000 1.091 75 R CA 1.120 57.263 56.100 0.072 0.000 0.986 75 R CB -0.546 29.781 30.300 0.045 0.000 0.888 75 R HN 0.085 nan 8.270 nan 0.000 0.444 76 V N 2.579 122.477 119.914 -0.027 0.000 2.407 76 V HA -0.220 3.822 4.120 -0.131 0.000 0.248 76 V C 1.477 177.514 176.094 -0.095 0.000 1.055 76 V CA 2.149 64.410 62.300 -0.065 0.000 1.049 76 V CB -0.553 31.220 31.823 -0.082 0.000 0.662 76 V HN 0.336 nan 8.190 nan 0.000 0.455 77 D N 0.024 120.375 120.400 -0.081 0.000 2.178 77 D HA -0.112 4.450 4.640 -0.131 0.000 0.201 77 D C 2.115 178.351 176.300 -0.108 0.000 0.980 77 D CA 1.032 54.962 54.000 -0.117 0.000 0.842 77 D CB -0.181 40.604 40.800 -0.025 0.000 0.948 77 D HN 0.356 nan 8.370 nan 0.000 0.472 78 L N 0.352 121.577 121.223 0.004 0.000 2.027 78 L HA -0.054 4.207 4.340 -0.131 0.000 0.206 78 L C 2.578 179.424 176.870 -0.040 0.000 1.074 78 L CA 1.417 56.282 54.840 0.042 0.000 0.745 78 L CB -0.721 41.421 42.059 0.137 0.000 0.898 78 L HN 0.088 nan 8.230 nan 0.000 0.433 79 G N -0.787 107.976 108.800 -0.061 0.000 2.421 79 G HA2 -0.231 3.650 3.960 -0.131 0.000 0.216 79 G HA3 -0.231 3.650 3.960 -0.131 0.000 0.216 79 G C 1.555 176.331 174.900 -0.206 0.000 1.171 79 G CA 1.229 46.273 45.100 -0.093 0.000 0.775 79 G HN 0.262 nan 8.290 nan 0.000 0.543 80 T N 1.533 115.907 114.554 -0.301 0.000 2.607 80 T HA -0.129 4.142 4.350 -0.131 0.000 0.267 80 T C 2.415 176.638 174.700 -0.796 0.000 1.049 80 T CA 1.291 63.062 62.100 -0.548 0.000 1.162 80 T CB -0.338 68.210 68.868 -0.533 0.000 0.863 80 T HN 0.137 nan 8.240 nan 0.000 0.424 81 L N 0.468 121.310 121.223 -0.636 0.000 2.083 81 L HA -0.084 4.177 4.340 -0.131 0.000 0.209 81 L C 2.896 179.664 176.870 -0.169 0.000 1.083 81 L CA 1.314 55.845 54.840 -0.516 0.000 0.752 81 L CB -0.521 40.975 42.059 -0.939 0.000 0.899 81 L HN 0.208 nan 8.230 nan 0.000 0.433 82 R N 0.417 120.829 120.500 -0.148 0.000 2.091 82 R HA -0.166 4.095 4.340 -0.131 0.000 0.238 82 R C 2.205 178.501 176.300 -0.007 0.000 1.136 82 R CA 1.660 57.752 56.100 -0.015 0.000 0.959 82 R CB -0.550 29.738 30.300 -0.020 0.000 0.856 82 R HN 0.380 nan 8.270 nan 0.000 0.437 83 G N 0.003 108.729 108.800 -0.124 0.000 2.446 83 G HA2 -0.280 3.601 3.960 -0.131 0.000 0.217 83 G HA3 -0.280 3.601 3.960 -0.131 0.000 0.217 83 G C 0.989 175.857 174.900 -0.054 0.000 1.168 83 G CA 0.781 45.811 45.100 -0.117 0.000 0.771 83 G HN 0.329 nan 8.290 nan 0.000 0.551 84 Y N -0.240 119.950 120.300 -0.184 0.000 2.256 84 Y HA -0.060 4.410 4.550 -0.132 0.000 0.288 84 Y C 1.902 177.540 175.900 -0.435 0.000 1.155 84 Y CA 0.298 58.176 58.100 -0.370 0.000 1.203 84 Y CB -0.587 37.514 38.460 -0.598 0.000 0.980 84 Y HN 0.348 nan 8.280 nan 0.000 0.530 85 Y N -0.802 119.573 120.300 0.125 0.000 2.555 85 Y HA 0.193 4.664 4.550 -0.130 0.000 0.259 85 Y C 0.265 176.202 175.900 0.061 0.000 1.179 85 Y CA -0.946 57.215 58.100 0.101 0.000 1.230 85 Y CB -0.793 37.753 38.460 0.143 0.000 1.146 85 Y HN 0.020 nan 8.280 nan 0.000 0.526 86 N N 1.518 120.302 118.700 0.139 0.000 2.686 86 N HA -0.240 4.421 4.740 -0.131 0.000 0.261 86 N C -0.684 174.886 175.510 0.100 0.000 1.001 86 N CA 0.588 53.692 53.050 0.090 0.000 0.764 86 N CB -0.716 37.812 38.487 0.069 0.000 0.898 86 N HN 0.520 nan 8.380 nan 0.000 0.544 87 Q N -0.356 119.506 119.800 0.103 0.000 2.193 87 Q HA 0.557 4.819 4.340 -0.131 0.000 0.246 87 Q C -0.054 176.003 176.000 0.095 0.000 0.959 87 Q CA -0.845 55.022 55.803 0.106 0.000 0.904 87 Q CB 1.146 29.935 28.738 0.084 0.000 1.238 87 Q HN 0.258 nan 8.270 nan 0.000 0.469 88 S N 0.729 116.499 115.700 0.117 0.000 2.592 88 S HA 0.010 4.402 4.470 -0.131 0.000 0.271 88 S C 0.370 175.041 174.600 0.118 0.000 1.326 88 S CA -0.478 57.782 58.200 0.099 0.000 1.024 88 S CB 0.817 64.069 63.200 0.087 0.000 0.921 88 S HN 0.623 nan 8.310 nan 0.000 0.527 89 E N 0.393 120.642 120.200 0.081 0.000 2.359 89 E HA 0.208 4.479 4.350 -0.131 0.000 0.187 89 E C 1.044 177.687 176.600 0.070 0.000 1.081 89 E CA -0.130 56.316 56.400 0.078 0.000 0.929 89 E CB -0.218 29.512 29.700 0.051 0.000 1.086 89 E HN 0.728 nan 8.360 nan 0.000 0.462 90 A N -0.292 122.570 122.820 0.071 0.000 2.013 90 A HA 0.311 4.553 4.320 -0.131 0.000 0.204 90 A C 1.289 178.887 177.584 0.023 0.000 1.262 90 A CA 0.438 52.500 52.037 0.042 0.000 0.800 90 A CB 0.209 19.229 19.000 0.032 0.000 0.909 90 A HN 0.272 nan 8.150 nan 0.000 0.472 91 G N -0.145 108.669 108.800 0.023 0.000 2.448 91 G HA2 0.423 4.304 3.960 -0.131 0.000 0.285 91 G HA3 0.423 4.304 3.960 -0.131 0.000 0.285 91 G C -0.107 174.694 174.900 -0.165 0.000 1.176 91 G CA 0.303 45.349 45.100 -0.089 0.000 0.852 91 G HN 0.253 nan 8.290 nan 0.000 0.530 92 S N 0.155 115.710 115.700 -0.241 0.000 2.537 92 S HA 0.473 4.864 4.470 -0.131 0.000 0.275 92 S C -0.379 173.946 174.600 -0.458 0.000 1.272 92 S CA -0.505 57.577 58.200 -0.196 0.000 1.050 92 S CB 0.186 63.321 63.200 -0.109 0.000 0.961 92 S HN 0.611 nan 8.310 nan 0.000 0.496 93 H N 0.916 120.002 119.070 0.027 0.000 2.797 93 H HA 0.554 5.031 4.556 -0.132 0.000 0.372 93 H C -0.554 174.804 175.328 0.051 0.000 1.168 93 H CA -0.670 55.373 56.048 -0.008 0.000 1.163 93 H CB 2.056 31.866 29.762 0.081 0.000 1.778 93 H HN 0.513 nan 8.280 nan 0.000 0.551 94 T N 1.824 116.456 114.554 0.130 0.000 2.861 94 T HA 0.476 4.748 4.350 -0.131 0.000 0.287 94 T C -0.755 174.106 174.700 0.269 0.000 1.003 94 T CA -0.891 61.299 62.100 0.151 0.000 0.977 94 T CB 1.033 69.934 68.868 0.055 0.000 0.996 94 T HN 0.471 nan 8.240 nan 0.000 0.448 95 V N 1.325 121.416 119.914 0.296 0.000 2.604 95 V HA 0.793 4.834 4.120 -0.131 0.000 0.305 95 V C -1.010 175.152 176.094 0.112 0.000 1.043 95 V CA -0.932 61.542 62.300 0.289 0.000 0.888 95 V CB 1.669 33.745 31.823 0.423 0.000 0.995 95 V HN 0.874 nan 8.190 nan 0.000 0.429 96 Q N 2.722 122.494 119.800 -0.047 0.000 2.347 96 Q HA 0.654 4.916 4.340 -0.131 0.000 0.271 96 Q C -0.983 174.927 176.000 -0.150 0.000 1.064 96 Q CA -0.618 55.172 55.803 -0.021 0.000 0.800 96 Q CB 3.358 32.125 28.738 0.048 0.000 1.304 96 Q HN 0.858 nan 8.270 nan 0.000 0.438 97 R N 2.431 122.977 120.500 0.076 0.000 2.621 97 R HA 0.652 4.913 4.340 -0.131 0.000 0.292 97 R C -1.559 174.962 176.300 0.369 0.000 0.969 97 R CA -0.611 55.617 56.100 0.212 0.000 0.887 97 R CB 1.513 32.093 30.300 0.467 0.000 1.180 97 R HN 0.591 nan 8.270 nan 0.000 0.450 98 M N 5.228 125.001 119.600 0.287 0.000 2.386 98 M HA 0.351 4.753 4.480 -0.131 0.000 0.293 98 M C -2.125 174.370 176.300 0.325 0.000 1.120 98 M CA -0.678 54.709 55.300 0.144 0.000 0.909 98 M CB 1.826 34.478 32.600 0.087 0.000 1.661 98 M HN 0.714 nan 8.290 nan 0.000 0.452 99 Y N 1.612 122.087 120.300 0.291 0.000 2.571 99 Y HA 0.930 5.408 4.550 -0.120 0.000 0.341 99 Y C -0.505 175.624 175.900 0.382 0.000 1.076 99 Y CA -0.417 57.943 58.100 0.433 0.000 1.029 99 Y CB 1.187 40.022 38.460 0.624 0.000 1.308 99 Y HN 0.952 nan 8.280 nan 0.000 0.461 100 G N -0.440 108.762 108.800 0.669 0.000 2.335 100 G HA2 0.504 4.385 3.960 -0.131 0.000 0.291 100 G HA3 0.504 4.385 3.960 -0.131 0.000 0.291 100 G C -1.663 173.537 174.900 0.500 0.000 1.261 100 G CA -0.385 45.024 45.100 0.515 0.000 0.871 100 G HN 1.670 nan 8.290 nan 0.000 0.491 101 c N -1.079 117.734 118.600 0.355 0.000 3.170 101 c HA 0.852 5.343 4.570 -0.131 0.000 0.319 101 c C -1.652 172.550 174.090 0.187 0.000 1.260 101 c CA -1.226 55.296 56.329 0.322 0.000 1.374 101 c CB 1.669 44.365 42.510 0.311 0.000 1.739 101 c HN 0.702 nan 8.230 nan 0.000 0.479 102 D N 1.396 121.861 120.400 0.107 0.000 2.256 102 D HA 0.658 5.219 4.640 -0.131 0.000 0.246 102 D C -0.100 176.163 176.300 -0.062 0.000 1.042 102 D CA -0.001 54.020 54.000 0.035 0.000 0.841 102 D CB 2.190 43.026 40.800 0.059 0.000 1.223 102 D HN 0.924 nan 8.370 nan 0.000 0.470 103 V N -0.877 119.035 119.914 -0.003 0.000 2.960 103 V HA 0.962 5.003 4.120 -0.131 0.000 0.315 103 V C 0.642 176.771 176.094 0.059 0.000 1.087 103 V CA -0.790 61.524 62.300 0.024 0.000 0.982 103 V CB 1.553 33.411 31.823 0.059 0.000 1.039 103 V HN 0.470 nan 8.190 nan 0.000 0.437 104 G N 1.108 109.965 108.800 0.095 0.000 2.535 104 G HA2 0.397 4.278 3.960 -0.131 0.000 0.282 104 G HA3 0.397 4.278 3.960 -0.131 0.000 0.282 104 G C 0.989 176.012 174.900 0.206 0.000 1.350 104 G CA 0.087 45.250 45.100 0.105 0.000 1.039 104 G HN 1.441 nan 8.290 nan 0.000 0.509 105 S N -0.383 115.406 115.700 0.148 0.000 2.447 105 S HA -0.132 4.259 4.470 -0.131 0.000 0.233 105 S C 1.450 176.147 174.600 0.161 0.000 1.006 105 S CA 1.546 59.843 58.200 0.162 0.000 0.957 105 S CB -0.127 63.112 63.200 0.064 0.000 0.773 105 S HN 0.691 nan 8.310 nan 0.000 0.507 106 D N -0.821 119.665 120.400 0.144 0.000 2.340 106 D HA -0.089 4.472 4.640 -0.131 0.000 0.220 106 D C -0.138 176.304 176.300 0.237 0.000 1.039 106 D CA -0.236 53.820 54.000 0.093 0.000 0.866 106 D CB -0.772 40.069 40.800 0.070 0.000 0.913 106 D HN 0.416 nan 8.370 nan 0.000 0.523 107 W N 1.014 122.347 121.300 0.056 0.000 4.233 107 W HA -0.244 4.340 4.660 -0.126 0.000 0.328 107 W C -0.077 176.480 176.519 0.062 0.000 1.212 107 W CA -0.462 56.922 57.345 0.065 0.000 0.752 107 W CB -2.632 26.854 29.460 0.042 0.000 2.277 107 W HN 0.102 nan 8.180 nan 0.000 1.465 108 R N -0.109 120.542 120.500 0.251 0.000 2.532 108 R HA 0.452 4.713 4.340 -0.131 0.000 0.272 108 R C 0.364 176.782 176.300 0.196 0.000 1.032 108 R CA -1.219 55.002 56.100 0.201 0.000 1.089 108 R CB 0.488 30.883 30.300 0.157 0.000 1.098 108 R HN -0.160 nan 8.270 nan 0.000 0.526 109 F N 2.138 122.129 119.950 0.068 0.000 2.623 109 F HA -0.130 4.318 4.527 -0.130 0.000 0.383 109 F C 0.554 176.390 175.800 0.060 0.000 1.077 109 F CA 0.418 58.453 58.000 0.058 0.000 1.268 109 F CB 0.440 39.463 39.000 0.039 0.000 1.053 109 F HN 0.388 nan 8.300 nan 0.000 0.571 110 L N 5.837 126.703 121.223 -0.596 0.000 2.519 110 L HA 0.397 4.659 4.340 -0.131 0.000 0.194 110 L C 0.025 176.417 176.870 -0.796 0.000 1.072 110 L CA 0.799 55.373 54.840 -0.443 0.000 0.845 110 L CB -0.175 41.761 42.059 -0.206 0.000 1.138 110 L HN 0.756 nan 8.230 nan 0.000 0.487 111 R N -1.565 118.328 120.500 -1.011 0.000 2.712 111 R HA 0.642 4.903 4.340 -0.131 0.000 0.272 111 R C -1.026 175.026 176.300 -0.413 0.000 1.032 111 R CA -0.523 55.127 56.100 -0.749 0.000 0.874 111 R CB 0.654 30.757 30.300 -0.328 0.000 1.256 111 R HN 0.052 nan 8.270 nan 0.000 0.468 112 G N 0.635 109.439 108.800 0.007 0.000 2.519 112 G HA2 0.670 4.551 3.960 -0.131 0.000 0.307 112 G HA3 0.670 4.551 3.960 -0.131 0.000 0.307 112 G C -1.878 173.041 174.900 0.032 0.000 1.266 112 G CA -0.631 44.641 45.100 0.286 0.000 0.970 112 G HN 0.338 nan 8.290 nan 0.000 0.481 113 Y N -0.629 119.846 120.300 0.292 0.000 2.462 113 Y HA 0.621 5.101 4.550 -0.116 0.000 0.346 113 Y C -0.286 175.879 175.900 0.441 0.000 0.976 113 Y CA -0.949 57.330 58.100 0.299 0.000 1.044 113 Y CB 2.821 41.430 38.460 0.249 0.000 1.230 113 Y HN 0.724 nan 8.280 nan 0.000 0.455 114 H N 1.447 120.784 119.070 0.445 0.000 3.198 114 H HA 0.424 4.903 4.556 -0.129 0.000 0.317 114 H C -1.646 174.013 175.328 0.552 0.000 1.178 114 H CA -0.427 55.927 56.048 0.511 0.000 1.609 114 H CB 0.649 30.668 29.762 0.429 0.000 1.819 114 H HN 0.736 nan 8.280 nan 0.000 0.533 115 Q N 3.246 123.181 119.800 0.226 0.000 2.365 115 Q HA 0.350 4.611 4.340 -0.131 0.000 0.269 115 Q C -1.476 174.683 176.000 0.265 0.000 1.061 115 Q CA -1.096 54.881 55.803 0.290 0.000 0.816 115 Q CB 2.971 31.894 28.738 0.308 0.000 1.325 115 Q HN 0.535 nan 8.270 nan 0.000 0.446 116 Y N 0.446 120.914 120.300 0.279 0.000 2.446 116 Y HA 0.720 5.197 4.550 -0.123 0.000 0.345 116 Y C -1.293 174.822 175.900 0.359 0.000 0.984 116 Y CA -0.689 57.613 58.100 0.337 0.000 1.058 116 Y CB 1.884 40.598 38.460 0.424 0.000 1.220 116 Y HN 0.693 nan 8.280 nan 0.000 0.455 117 A N 4.415 127.408 122.820 0.290 0.000 2.398 117 A HA 0.558 4.799 4.320 -0.131 0.000 0.301 117 A C -2.460 175.357 177.584 0.388 0.000 1.041 117 A CA -0.541 51.715 52.037 0.365 0.000 0.711 117 A CB 0.819 19.946 19.000 0.212 0.000 1.240 117 A HN 0.621 nan 8.150 nan 0.000 0.420 118 Y N 1.645 122.092 120.300 0.245 0.000 2.361 118 Y HA 0.353 4.823 4.550 -0.133 0.000 0.332 118 Y C 0.271 176.219 175.900 0.079 0.000 1.101 118 Y CA -0.912 57.257 58.100 0.115 0.000 1.137 118 Y CB 0.941 39.411 38.460 0.018 0.000 1.207 118 Y HN 0.885 nan 8.280 nan 0.000 0.463 119 D N 4.357 124.605 120.400 -0.255 0.000 2.730 119 D HA -0.209 4.352 4.640 -0.131 0.000 0.227 119 D C 1.193 177.439 176.300 -0.089 0.000 1.196 119 D CA 1.740 55.591 54.000 -0.248 0.000 0.620 119 D CB -0.953 39.584 40.800 -0.439 0.000 1.012 119 D HN 1.133 nan 8.370 nan 0.000 0.411 120 G N -0.454 108.345 108.800 -0.003 0.000 2.162 120 G HA2 -0.350 3.531 3.960 -0.131 0.000 0.260 120 G HA3 -0.350 3.531 3.960 -0.131 0.000 0.260 120 G C 0.256 175.190 174.900 0.057 0.000 0.976 120 G CA 0.750 45.865 45.100 0.026 0.000 0.655 120 G HN 0.478 nan 8.290 nan 0.000 0.533 121 K N 0.829 121.284 120.400 0.090 0.000 2.259 121 K HA 0.377 4.618 4.320 -0.131 0.000 0.252 121 K C -0.779 175.947 176.600 0.211 0.000 0.936 121 K CA -1.060 55.302 56.287 0.125 0.000 0.810 121 K CB 1.346 33.910 32.500 0.107 0.000 1.143 121 K HN 0.064 nan 8.250 nan 0.000 0.427 122 D N 1.874 122.393 120.400 0.198 0.000 2.533 122 D HA -0.123 4.438 4.640 -0.131 0.000 0.236 122 D C 0.245 176.729 176.300 0.307 0.000 1.137 122 D CA 0.727 54.874 54.000 0.245 0.000 0.867 122 D CB 0.390 41.301 40.800 0.184 0.000 1.170 122 D HN 0.500 nan 8.370 nan 0.000 0.474 123 Y N 2.858 123.306 120.300 0.246 0.000 2.453 123 Y HA 0.351 4.821 4.550 -0.133 0.000 0.273 123 Y C 0.298 176.285 175.900 0.144 0.000 1.130 123 Y CA 0.133 58.367 58.100 0.225 0.000 1.271 123 Y CB 0.491 39.158 38.460 0.345 0.000 1.253 123 Y HN 0.431 nan 8.280 nan 0.000 0.512 124 I N 0.690 121.321 120.570 0.102 0.000 2.769 124 I HA 0.696 4.788 4.170 -0.131 0.000 0.298 124 I C -1.765 174.587 176.117 0.392 0.000 1.128 124 I CA -1.017 60.327 61.300 0.073 0.000 1.031 124 I CB 2.085 39.954 38.000 -0.219 0.000 1.235 124 I HN 0.209 nan 8.210 nan 0.000 0.423 125 A N 6.080 129.187 122.820 0.478 0.000 2.520 125 A HA 0.633 4.875 4.320 -0.131 0.000 0.298 125 A C -1.764 176.171 177.584 0.585 0.000 1.051 125 A CA -0.530 51.828 52.037 0.535 0.000 0.690 125 A CB 1.547 20.750 19.000 0.338 0.000 1.281 125 A HN 0.670 nan 8.150 nan 0.000 0.402 126 L N 1.653 123.157 121.223 0.468 0.000 2.380 126 L HA 0.372 4.634 4.340 -0.131 0.000 0.273 126 L C 0.405 177.252 176.870 -0.039 0.000 1.138 126 L CA 0.503 55.277 54.840 -0.109 0.000 0.832 126 L CB 0.216 42.132 42.059 -0.238 0.000 1.124 126 L HN 0.707 nan 8.230 nan 0.000 0.454 127 K N 3.168 123.494 120.400 -0.124 0.000 2.102 127 K HA 0.094 4.336 4.320 -0.131 0.000 0.244 127 K C 0.794 177.341 176.600 -0.089 0.000 1.021 127 K CA -0.359 55.891 56.287 -0.061 0.000 0.913 127 K CB 0.699 33.171 32.500 -0.048 0.000 1.062 127 K HN 0.688 nan 8.250 nan 0.000 0.485 128 E N 1.177 121.335 120.200 -0.070 0.000 2.209 128 E HA -0.230 4.041 4.350 -0.131 0.000 0.196 128 E C 0.879 177.457 176.600 -0.037 0.000 0.993 128 E CA 1.664 58.020 56.400 -0.073 0.000 0.819 128 E CB 0.086 29.748 29.700 -0.063 0.000 0.745 128 E HN 0.557 nan 8.360 nan 0.000 0.477 129 D N 0.132 120.506 120.400 -0.045 0.000 2.378 129 D HA -0.173 4.388 4.640 -0.131 0.000 0.227 129 D C 0.998 177.263 176.300 -0.058 0.000 1.012 129 D CA 0.291 54.269 54.000 -0.036 0.000 0.905 129 D CB -0.501 40.275 40.800 -0.040 0.000 0.895 129 D HN 0.316 nan 8.370 nan 0.000 0.532 130 L N -1.286 119.881 121.223 -0.094 0.000 3.858 130 L HA -0.316 3.946 4.340 -0.131 0.000 0.425 130 L C 1.238 177.992 176.870 -0.193 0.000 1.177 130 L CA 0.554 55.308 54.840 -0.143 0.000 0.943 130 L CB -1.364 40.654 42.059 -0.067 0.000 1.861 130 L HN 0.236 nan 8.230 nan 0.000 0.985 131 R N -1.302 119.073 120.500 -0.209 0.000 2.470 131 R HA 0.179 4.440 4.340 -0.131 0.000 0.210 131 R C 0.844 176.990 176.300 -0.257 0.000 0.873 131 R CA 0.813 56.801 56.100 -0.187 0.000 1.015 131 R CB 0.854 31.099 30.300 -0.092 0.000 1.348 131 R HN 0.460 nan 8.270 nan 0.000 0.650 132 S N -0.730 114.802 115.700 -0.279 0.000 2.638 132 S HA 0.557 4.948 4.470 -0.131 0.000 0.302 132 S C -1.058 173.348 174.600 -0.323 0.000 1.096 132 S CA -0.867 57.207 58.200 -0.211 0.000 0.953 132 S CB 1.458 64.630 63.200 -0.046 0.000 1.107 132 S HN 0.180 nan 8.310 nan 0.000 0.503 133 W N 0.037 121.391 121.300 0.090 0.000 2.706 133 W HA 0.560 5.139 4.660 -0.135 0.000 0.346 133 W C -0.448 176.114 176.519 0.073 0.000 1.071 133 W CA -0.660 56.755 57.345 0.117 0.000 1.206 133 W CB 2.109 31.657 29.460 0.145 0.000 1.413 133 W HN 0.532 nan 8.180 nan 0.000 0.542 134 T N 2.650 117.414 114.554 0.350 0.000 2.874 134 T HA 0.532 4.803 4.350 -0.131 0.000 0.321 134 T C -0.301 174.470 174.700 0.119 0.000 1.075 134 T CA -0.438 61.774 62.100 0.187 0.000 0.966 134 T CB 0.327 69.290 68.868 0.159 0.000 1.001 134 T HN 0.462 nan 8.240 nan 0.000 0.476 135 A N 2.406 125.245 122.820 0.032 0.000 2.252 135 A HA 0.725 4.966 4.320 -0.131 0.000 0.309 135 A C 1.479 178.992 177.584 -0.117 0.000 1.285 135 A CA -0.510 51.452 52.037 -0.125 0.000 0.900 135 A CB 0.237 19.138 19.000 -0.166 0.000 1.157 135 A HN 0.916 nan 8.150 nan 0.000 0.536 136 A N 2.564 125.295 122.820 -0.148 0.000 1.908 136 A HA 0.041 4.282 4.320 -0.131 0.000 0.218 136 A C 1.018 178.564 177.584 -0.062 0.000 1.181 136 A CA 1.967 53.964 52.037 -0.067 0.000 0.627 136 A CB -0.340 18.643 19.000 -0.028 0.000 0.818 136 A HN 0.907 nan 8.150 nan 0.000 0.445 137 D N -4.346 115.980 120.400 -0.123 0.000 3.009 137 D HA 0.233 4.795 4.640 -0.131 0.000 0.318 137 D C 0.737 176.926 176.300 -0.186 0.000 1.273 137 D CA -0.559 53.386 54.000 -0.093 0.000 1.001 137 D CB -0.169 40.632 40.800 0.002 0.000 1.411 137 D HN -0.068 nan 8.370 nan 0.000 0.577 138 M N 0.175 119.669 119.600 -0.177 0.000 2.175 138 M HA 0.005 4.407 4.480 -0.131 0.000 0.264 138 M C 2.130 178.179 176.300 -0.417 0.000 1.063 138 M CA 1.781 56.926 55.300 -0.258 0.000 1.119 138 M CB -1.344 31.138 32.600 -0.196 0.000 1.377 138 M HN 0.645 nan 8.290 nan 0.000 0.415 139 A N 0.253 122.798 122.820 -0.457 0.000 1.873 139 A HA 0.029 4.270 4.320 -0.131 0.000 0.215 139 A C 2.411 179.579 177.584 -0.692 0.000 1.186 139 A CA 1.991 53.588 52.037 -0.734 0.000 0.616 139 A CB -0.940 17.647 19.000 -0.688 0.000 0.823 139 A HN 0.464 nan 8.150 nan 0.000 0.442 140 A N -0.861 121.592 122.820 -0.612 0.000 1.978 140 A HA -0.217 4.024 4.320 -0.131 0.000 0.220 140 A C 2.077 179.248 177.584 -0.688 0.000 1.170 140 A CA 1.671 53.144 52.037 -0.939 0.000 0.636 140 A CB -0.513 17.959 19.000 -0.880 0.000 0.810 140 A HN 0.663 nan 8.150 nan 0.000 0.448 141 Q N -1.189 118.268 119.800 -0.572 0.000 2.311 141 Q HA -0.068 4.194 4.340 -0.131 0.000 0.203 141 Q C 1.832 177.282 176.000 -0.917 0.000 0.954 141 Q CA 1.445 56.878 55.803 -0.617 0.000 0.885 141 Q CB -0.094 28.360 28.738 -0.472 0.000 0.963 141 Q HN 0.687 nan 8.270 nan 0.000 0.471 142 T N -0.122 113.975 114.554 -0.761 0.000 2.857 142 T HA -0.077 4.194 4.350 -0.131 0.000 0.266 142 T C 1.855 176.251 174.700 -0.507 0.000 1.048 142 T CA 1.432 63.145 62.100 -0.645 0.000 1.139 142 T CB -0.126 68.320 68.868 -0.703 0.000 0.874 142 T HN 0.255 nan 8.240 nan 0.000 0.455 143 T N 1.695 115.888 114.554 -0.601 0.000 2.770 143 T HA -0.022 4.249 4.350 -0.131 0.000 0.263 143 T C 1.966 176.184 174.700 -0.803 0.000 1.039 143 T CA 1.000 62.687 62.100 -0.688 0.000 1.142 143 T CB -0.123 68.266 68.868 -0.797 0.000 0.868 143 T HN 0.366 nan 8.240 nan 0.000 0.435 144 K N 0.213 120.220 120.400 -0.655 0.000 2.063 144 K HA -0.217 4.024 4.320 -0.131 0.000 0.208 144 K C 2.105 178.655 176.600 -0.084 0.000 1.048 144 K CA 1.589 57.624 56.287 -0.419 0.000 0.928 144 K CB -0.163 32.222 32.500 -0.191 0.000 0.713 144 K HN 0.362 nan 8.250 nan 0.000 0.442 145 H N 0.327 119.264 119.070 -0.221 0.000 2.456 145 H HA -0.044 4.433 4.556 -0.131 0.000 0.296 145 H C 1.852 177.124 175.328 -0.093 0.000 1.079 145 H CA 1.168 57.141 56.048 -0.125 0.000 1.322 145 H CB -0.003 29.683 29.762 -0.125 0.000 1.388 145 H HN 0.262 nan 8.280 nan 0.000 0.538 146 K N -0.511 119.886 120.400 -0.005 0.000 2.116 146 K HA -0.098 4.143 4.320 -0.131 0.000 0.203 146 K C 1.364 178.059 176.600 0.158 0.000 1.052 146 K CA 0.637 56.943 56.287 0.032 0.000 0.952 146 K CB 0.072 32.555 32.500 -0.029 0.000 0.729 146 K HN 0.166 nan 8.250 nan 0.000 0.446 147 W N 1.899 123.077 121.300 -0.202 0.000 2.584 147 W HA 0.041 4.620 4.660 -0.134 0.000 0.264 147 W C 1.597 178.046 176.519 -0.117 0.000 1.264 147 W CA 0.360 57.556 57.345 -0.248 0.000 1.306 147 W CB -0.200 28.897 29.460 -0.606 0.000 1.110 147 W HN 0.213 nan 8.180 nan 0.000 0.606 148 E N -0.149 120.117 120.200 0.110 0.000 2.051 148 E HA -0.083 4.188 4.350 -0.131 0.000 0.189 148 E C 2.341 178.843 176.600 -0.163 0.000 0.979 148 E CA 1.224 57.646 56.400 0.037 0.000 0.803 148 E CB -0.384 29.338 29.700 0.038 0.000 0.761 148 E HN 0.076 nan 8.360 nan 0.000 0.451 149 A N 1.481 124.259 122.820 -0.070 0.000 1.933 149 A HA -0.077 4.164 4.320 -0.131 0.000 0.218 149 A C 2.266 179.861 177.584 0.019 0.000 1.175 149 A CA 1.561 53.572 52.037 -0.043 0.000 0.628 149 A CB -0.438 18.572 19.000 0.017 0.000 0.814 149 A HN 0.259 nan 8.150 nan 0.000 0.444 150 A N -1.934 120.902 122.820 0.027 0.000 2.235 150 A HA 0.131 4.372 4.320 -0.131 0.000 0.208 150 A C 0.662 178.301 177.584 0.092 0.000 1.172 150 A CA 0.346 52.418 52.037 0.058 0.000 0.786 150 A CB -0.783 18.231 19.000 0.023 0.000 0.804 150 A HN 0.590 nan 8.150 nan 0.000 0.479 151 H N -1.370 117.725 119.070 0.041 0.000 2.557 151 H HA -0.145 4.332 4.556 -0.131 0.000 0.319 151 H C 1.239 176.579 175.328 0.021 0.000 1.102 151 H CA 0.588 56.661 56.048 0.042 0.000 1.126 151 H CB -1.544 28.227 29.762 0.014 0.000 1.498 151 H HN 0.306 nan 8.280 nan 0.000 0.411 152 V N 0.124 120.069 119.914 0.052 0.000 2.283 152 V HA -0.245 3.796 4.120 -0.131 0.000 0.243 152 V C 2.584 178.725 176.094 0.078 0.000 1.039 152 V CA 2.059 64.342 62.300 -0.028 0.000 1.016 152 V CB -0.630 31.055 31.823 -0.229 0.000 0.650 152 V HN 0.702 nan 8.190 nan 0.000 0.449 153 A N -0.212 122.768 122.820 0.266 0.000 1.940 153 A HA -0.277 3.964 4.320 -0.131 0.000 0.219 153 A C 2.076 179.632 177.584 -0.046 0.000 1.176 153 A CA 2.178 54.227 52.037 0.021 0.000 0.631 153 A CB -0.518 18.359 19.000 -0.205 0.000 0.814 153 A HN 0.602 nan 8.150 nan 0.000 0.446 154 E N -0.746 119.460 120.200 0.010 0.000 2.106 154 E HA -0.183 4.088 4.350 -0.131 0.000 0.192 154 E C 2.176 178.770 176.600 -0.011 0.000 0.984 154 E CA 1.313 57.718 56.400 0.008 0.000 0.806 154 E CB -0.165 29.576 29.700 0.069 0.000 0.750 154 E HN 0.773 nan 8.360 nan 0.000 0.458 155 Q N -0.135 119.654 119.800 -0.018 0.000 2.123 155 Q HA -0.073 4.188 4.340 -0.131 0.000 0.199 155 Q C 1.979 177.945 176.000 -0.057 0.000 0.966 155 Q CA 0.791 56.566 55.803 -0.047 0.000 0.845 155 Q CB 0.107 28.795 28.738 -0.083 0.000 0.907 155 Q HN 0.294 nan 8.270 nan 0.000 0.439 156 L N -0.183 120.991 121.223 -0.082 0.000 2.131 156 L HA -0.103 4.159 4.340 -0.131 0.000 0.206 156 L C 2.647 179.524 176.870 0.012 0.000 1.087 156 L CA 0.758 55.560 54.840 -0.063 0.000 0.767 156 L CB -0.303 41.671 42.059 -0.142 0.000 0.917 156 L HN 0.163 nan 8.230 nan 0.000 0.441 157 R N 0.345 120.822 120.500 -0.038 0.000 2.091 157 R HA -0.219 4.042 4.340 -0.131 0.000 0.238 157 R C 2.225 178.481 176.300 -0.072 0.000 1.136 157 R CA 1.653 57.714 56.100 -0.065 0.000 0.959 157 R CB -0.253 29.996 30.300 -0.084 0.000 0.856 157 R HN 0.359 nan 8.270 nan 0.000 0.437 158 A N -0.102 122.698 122.820 -0.032 0.000 1.933 158 A HA -0.211 4.030 4.320 -0.131 0.000 0.218 158 A C 1.964 179.575 177.584 0.045 0.000 1.175 158 A CA 1.285 53.312 52.037 -0.017 0.000 0.628 158 A CB -0.735 18.268 19.000 0.005 0.000 0.814 158 A HN 0.634 nan 8.150 nan 0.000 0.444 159 Y N 0.525 120.797 120.300 -0.045 0.000 2.153 159 Y HA -0.091 4.378 4.550 -0.135 0.000 0.289 159 Y C 1.892 177.830 175.900 0.064 0.000 1.127 159 Y CA 1.843 59.944 58.100 0.003 0.000 1.131 159 Y CB -0.334 38.105 38.460 -0.036 0.000 0.995 159 Y HN 0.200 nan 8.280 nan 0.000 0.505 160 L N 0.013 121.241 121.223 0.008 0.000 2.005 160 L HA -0.154 4.107 4.340 -0.131 0.000 0.207 160 L C 2.301 179.143 176.870 -0.046 0.000 1.072 160 L CA 1.774 56.629 54.840 0.025 0.000 0.744 160 L CB -0.648 41.576 42.059 0.275 0.000 0.895 160 L HN 0.168 nan 8.230 nan 0.000 0.433 161 E N -0.042 119.951 120.200 -0.345 0.000 2.338 161 E HA -0.084 4.187 4.350 -0.131 0.000 0.197 161 E C 1.675 178.117 176.600 -0.263 0.000 1.007 161 E CA 0.697 56.690 56.400 -0.680 0.000 0.849 161 E CB 0.040 29.285 29.700 -0.758 0.000 0.774 161 E HN 0.580 nan 8.360 nan 0.000 0.506 162 G N 0.161 108.875 108.800 -0.143 0.000 2.583 162 G HA2 -0.079 3.802 3.960 -0.131 0.000 0.214 162 G HA3 -0.079 3.802 3.960 -0.131 0.000 0.214 162 G C 1.316 176.201 174.900 -0.024 0.000 2.072 162 G CA 0.409 45.473 45.100 -0.059 0.000 0.745 162 G HN 0.047 nan 8.290 nan 0.000 0.762 163 T N 0.596 115.152 114.554 0.004 0.000 2.649 163 T HA -0.303 3.968 4.350 -0.131 0.000 0.268 163 T C 2.296 177.031 174.700 0.058 0.000 1.036 163 T CA 1.744 63.910 62.100 0.110 0.000 1.157 163 T CB -0.832 68.157 68.868 0.200 0.000 0.861 163 T HN 0.392 nan 8.240 nan 0.000 0.445 164 c N 1.017 119.427 118.600 -0.316 0.000 2.413 164 c HA -0.081 4.410 4.570 -0.131 0.000 0.278 164 c C 2.803 176.921 174.090 0.047 0.000 1.224 164 c CA 0.856 57.061 56.329 -0.206 0.000 1.732 164 c CB -1.290 40.978 42.510 -0.402 0.000 2.050 164 c HN 0.417 nan 8.230 nan 0.000 0.463 165 V N 0.902 120.848 119.914 0.053 0.000 2.287 165 V HA -0.241 3.800 4.120 -0.131 0.000 0.248 165 V C 2.412 178.511 176.094 0.009 0.000 1.053 165 V CA 2.587 64.933 62.300 0.077 0.000 1.027 165 V CB -0.868 31.053 31.823 0.164 0.000 0.646 165 V HN 0.626 nan 8.190 nan 0.000 0.447 166 E N -1.286 118.916 120.200 0.004 0.000 2.038 166 E HA -0.280 3.991 4.350 -0.131 0.000 0.195 166 E C 1.995 178.471 176.600 -0.205 0.000 1.000 166 E CA 2.067 58.415 56.400 -0.087 0.000 0.803 166 E CB -0.246 29.401 29.700 -0.088 0.000 0.750 166 E HN 0.727 nan 8.360 nan 0.000 0.448 167 W N 0.415 121.590 121.300 -0.208 0.000 2.518 167 W HA -0.020 4.561 4.660 -0.132 0.000 0.273 167 W C 2.027 178.141 176.519 -0.675 0.000 1.247 167 W CA -0.012 57.064 57.345 -0.448 0.000 1.288 167 W CB -0.222 29.026 29.460 -0.353 0.000 1.107 167 W HN 0.125 nan 8.180 nan 0.000 0.586 168 L N 1.217 122.367 121.223 -0.121 0.000 1.994 168 L HA -0.162 4.099 4.340 -0.131 0.000 0.208 168 L C 2.286 178.954 176.870 -0.336 0.000 1.071 168 L CA 1.980 56.749 54.840 -0.119 0.000 0.745 168 L CB -0.952 41.074 42.059 -0.055 0.000 0.892 168 L HN -0.074 nan 8.230 nan 0.000 0.431 169 R N -0.846 119.435 120.500 -0.366 0.000 2.120 169 R HA -0.175 4.087 4.340 -0.131 0.000 0.234 169 R C 2.434 178.533 176.300 -0.335 0.000 1.123 169 R CA 1.492 57.311 56.100 -0.468 0.000 0.975 169 R CB -0.453 29.728 30.300 -0.197 0.000 0.866 169 R HN 0.419 nan 8.270 nan 0.000 0.446 170 R N 0.113 120.405 120.500 -0.347 0.000 2.081 170 R HA -0.168 4.093 4.340 -0.131 0.000 0.235 170 R C 1.593 177.761 176.300 -0.221 0.000 1.131 170 R CA 1.471 57.375 56.100 -0.326 0.000 0.960 170 R CB -0.146 29.829 30.300 -0.541 0.000 0.856 170 R HN 0.185 nan 8.270 nan 0.000 0.436 171 Y N 0.880 121.065 120.300 -0.193 0.000 2.242 171 Y HA -0.117 4.357 4.550 -0.126 0.000 0.291 171 Y C 2.130 177.677 175.900 -0.589 0.000 1.137 171 Y CA 0.741 58.641 58.100 -0.333 0.000 1.181 171 Y CB -0.534 37.705 38.460 -0.369 0.000 0.989 171 Y HN 0.039 nan 8.280 nan 0.000 0.527 172 L N -0.020 120.963 121.223 -0.399 0.000 2.046 172 L HA -0.208 4.053 4.340 -0.131 0.000 0.208 172 L C 2.166 178.886 176.870 -0.250 0.000 1.077 172 L CA 1.874 56.420 54.840 -0.490 0.000 0.747 172 L CB -0.485 41.044 42.059 -0.882 0.000 0.896 172 L HN 0.325 nan 8.230 nan 0.000 0.432 173 E N -0.712 119.418 120.200 -0.117 0.000 2.318 173 E HA -0.097 4.174 4.350 -0.131 0.000 0.193 173 E C 1.357 177.926 176.600 -0.052 0.000 0.998 173 E CA 0.612 57.009 56.400 -0.004 0.000 0.859 173 E CB -0.277 29.464 29.700 0.069 0.000 0.812 173 E HN 0.602 nan 8.360 nan 0.000 0.492 174 N N 0.641 119.294 118.700 -0.079 0.000 2.409 174 N HA -0.027 4.634 4.740 -0.131 0.000 0.179 174 N C 1.120 176.604 175.510 -0.044 0.000 1.032 174 N CA 0.592 53.639 53.050 -0.005 0.000 0.898 174 N CB 0.262 38.813 38.487 0.107 0.000 0.971 174 N HN 0.137 nan 8.380 nan 0.000 0.441 175 G N 0.404 109.010 108.800 -0.324 0.000 3.993 175 G HA2 0.042 3.924 3.960 -0.131 0.000 0.294 175 G HA3 0.042 3.924 3.960 -0.131 0.000 0.294 175 G C 0.803 175.481 174.900 -0.371 0.000 1.043 175 G CA -0.377 44.406 45.100 -0.527 0.000 0.839 175 G HN 0.044 nan 8.290 nan 0.000 0.516 176 K N 1.710 122.000 120.400 -0.184 0.000 2.044 176 K HA -0.279 3.963 4.320 -0.131 0.000 0.224 176 K C 2.443 179.009 176.600 -0.058 0.000 1.056 176 K CA 2.344 58.581 56.287 -0.083 0.000 0.962 176 K CB 0.041 32.530 32.500 -0.019 0.000 0.730 176 K HN 0.357 nan 8.250 nan 0.000 0.453 177 E N -0.319 119.859 120.200 -0.038 0.000 2.204 177 E HA -0.147 4.124 4.350 -0.131 0.000 0.195 177 E C 1.659 178.244 176.600 -0.024 0.000 0.990 177 E CA 1.762 58.157 56.400 -0.009 0.000 0.821 177 E CB -0.494 29.212 29.700 0.010 0.000 0.750 177 E HN 0.370 nan 8.360 nan 0.000 0.477 178 T N 1.434 115.945 114.554 -0.071 0.000 2.898 178 T HA 0.066 4.337 4.350 -0.131 0.000 0.241 178 T C 1.583 176.197 174.700 -0.144 0.000 1.024 178 T CA 1.150 63.194 62.100 -0.095 0.000 1.174 178 T CB -0.089 68.761 68.868 -0.031 0.000 0.873 178 T HN 0.284 nan 8.240 nan 0.000 0.422 179 L N -0.091 121.016 121.223 -0.193 0.000 2.700 179 L HA 0.519 4.781 4.340 -0.131 0.000 0.234 179 L C 1.302 178.228 176.870 0.093 0.000 1.156 179 L CA 0.480 55.292 54.840 -0.048 0.000 0.946 179 L CB -0.188 41.783 42.059 -0.147 0.000 1.216 179 L HN 0.047 nan 8.230 nan 0.000 0.493 180 Q N 1.115 120.948 119.800 0.055 0.000 2.157 180 Q HA 0.256 4.517 4.340 -0.131 0.000 0.229 180 Q C 0.065 176.161 176.000 0.161 0.000 0.827 180 Q CA -0.262 55.633 55.803 0.154 0.000 1.055 180 Q CB 0.664 29.462 28.738 0.100 0.000 1.157 180 Q HN 0.668 nan 8.270 nan 0.000 0.482 181 R N -1.327 119.270 120.500 0.163 0.000 2.758 181 R HA 0.627 4.888 4.340 -0.131 0.000 0.265 181 R C -0.883 175.587 176.300 0.283 0.000 1.016 181 R CA -0.400 55.799 56.100 0.165 0.000 1.040 181 R CB 1.587 31.945 30.300 0.096 0.000 1.152 181 R HN -0.242 nan 8.270 nan 0.000 0.503 182 T N 0.848 115.556 114.554 0.257 0.000 2.886 182 T HA 0.293 4.564 4.350 -0.131 0.000 0.292 182 T C -1.525 173.364 174.700 0.315 0.000 1.012 182 T CA -0.795 61.500 62.100 0.325 0.000 0.982 182 T CB 1.530 70.532 68.868 0.223 0.000 1.018 182 T HN 0.514 nan 8.240 nan 0.000 0.451 183 D N 2.085 122.732 120.400 0.411 0.000 2.303 183 D HA 0.545 5.106 4.640 -0.131 0.000 0.236 183 D C -0.122 176.375 176.300 0.330 0.000 1.068 183 D CA -0.335 53.855 54.000 0.317 0.000 0.830 183 D CB 1.838 42.824 40.800 0.309 0.000 1.109 183 D HN 0.659 nan 8.370 nan 0.000 0.496 184 A N 3.710 126.668 122.820 0.230 0.000 2.351 184 A HA 0.486 4.727 4.320 -0.131 0.000 0.257 184 A C -2.223 175.413 177.584 0.086 0.000 1.087 184 A CA -1.090 51.049 52.037 0.170 0.000 0.798 184 A CB 0.031 19.114 19.000 0.137 0.000 1.033 184 A HN 0.316 nan 8.150 nan 0.000 0.488 185 P HA 0.178 nan 4.420 nan 0.000 0.268 185 P C -0.987 176.380 177.300 0.112 0.000 1.204 185 P CA -0.022 63.128 63.100 0.082 0.000 0.768 185 P CB 0.415 32.076 31.700 -0.066 0.000 0.842 186 K N 1.992 122.489 120.400 0.161 0.000 2.267 186 K HA 0.341 4.582 4.320 -0.131 0.000 0.282 186 K C 0.566 177.280 176.600 0.191 0.000 1.078 186 K CA -0.121 56.245 56.287 0.133 0.000 0.903 186 K CB 0.083 32.644 32.500 0.102 0.000 1.111 186 K HN 0.456 nan 8.250 nan 0.000 0.475 187 T N 0.625 115.281 114.554 0.171 0.000 2.943 187 T HA 0.618 4.889 4.350 -0.131 0.000 0.284 187 T C -0.367 174.513 174.700 0.300 0.000 1.015 187 T CA -0.821 61.411 62.100 0.220 0.000 1.042 187 T CB 1.189 70.127 68.868 0.117 0.000 1.055 187 T HN 0.775 nan 8.240 nan 0.000 0.500 188 H N -0.179 119.013 119.070 0.203 0.000 2.969 188 H HA 0.388 4.865 4.556 -0.133 0.000 0.304 188 H C -2.163 173.367 175.328 0.337 0.000 1.400 188 H CA -1.148 55.018 56.048 0.196 0.000 1.182 188 H CB 0.727 30.564 29.762 0.125 0.000 1.865 188 H HN 0.696 nan 8.280 nan 0.000 0.512 189 M N 1.741 121.506 119.600 0.275 0.000 2.598 189 M HA 0.453 4.854 4.480 -0.131 0.000 0.317 189 M C -0.146 176.411 176.300 0.429 0.000 1.179 189 M CA -0.721 54.784 55.300 0.342 0.000 0.936 189 M CB 2.467 35.410 32.600 0.573 0.000 1.713 189 M HN 0.826 nan 8.290 nan 0.000 0.460 190 T N -2.582 112.159 114.554 0.311 0.000 2.942 190 T HA 0.544 4.815 4.350 -0.131 0.000 0.289 190 T C -1.057 173.636 174.700 -0.011 0.000 1.044 190 T CA -0.725 61.550 62.100 0.291 0.000 1.023 190 T CB 1.851 70.902 68.868 0.306 0.000 1.123 190 T HN 0.742 nan 8.240 nan 0.000 0.512 191 H N 1.574 120.475 119.070 -0.282 0.000 2.840 191 H HA 0.344 4.821 4.556 -0.131 0.000 0.340 191 H C -1.356 173.803 175.328 -0.282 0.000 1.004 191 H CA -0.564 55.099 56.048 -0.640 0.000 1.288 191 H CB 1.144 30.098 29.762 -1.346 0.000 1.607 191 H HN 0.947 nan 8.280 nan 0.000 0.522 192 H N 2.603 121.478 119.070 -0.325 0.000 2.771 192 H HA 0.483 4.960 4.556 -0.132 0.000 0.361 192 H C -0.655 174.541 175.328 -0.220 0.000 1.108 192 H CA -0.874 55.081 56.048 -0.155 0.000 1.201 192 H CB 1.169 30.863 29.762 -0.114 0.000 1.681 192 H HN 0.619 nan 8.280 nan 0.000 0.534 193 A N 2.695 125.519 122.820 0.006 0.000 2.476 193 A HA 0.257 4.498 4.320 -0.131 0.000 0.275 193 A C 1.487 179.050 177.584 -0.035 0.000 1.133 193 A CA 0.077 52.089 52.037 -0.042 0.000 0.797 193 A CB -0.456 18.555 19.000 0.018 0.000 1.081 193 A HN 0.690 nan 8.150 nan 0.000 0.510 194 V N 1.400 121.254 119.914 -0.101 0.000 2.788 194 V HA 0.203 4.244 4.120 -0.131 0.000 0.251 194 V C 0.849 176.923 176.094 -0.034 0.000 1.068 194 V CA 1.521 63.782 62.300 -0.064 0.000 1.090 194 V CB -1.589 30.162 31.823 -0.120 0.000 0.710 194 V HN 1.487 nan 8.190 nan 0.000 0.467 195 S N 0.073 115.757 115.700 -0.026 0.000 2.680 195 S HA 0.196 4.587 4.470 -0.131 0.000 0.276 195 S C 0.273 174.910 174.600 0.062 0.000 1.189 195 S CA 0.146 58.366 58.200 0.034 0.000 0.909 195 S CB 0.721 63.972 63.200 0.085 0.000 1.227 195 S HN 0.381 nan 8.310 nan 0.000 0.501 196 D N 0.803 121.273 120.400 0.117 0.000 2.309 196 D HA -0.117 4.444 4.640 -0.131 0.000 0.212 196 D C 1.105 177.504 176.300 0.165 0.000 0.968 196 D CA 2.049 56.115 54.000 0.110 0.000 0.882 196 D CB -0.672 40.168 40.800 0.066 0.000 0.918 196 D HN 0.843 nan 8.370 nan 0.000 0.503 197 H N -1.907 117.147 119.070 -0.026 0.000 2.885 197 H HA 0.521 4.998 4.556 -0.131 0.000 0.254 197 H C -0.596 174.705 175.328 -0.046 0.000 1.185 197 H CA -0.651 55.382 56.048 -0.026 0.000 1.029 197 H CB -0.279 29.471 29.762 -0.021 0.000 1.743 197 H HN 0.284 nan 8.280 nan 0.000 0.632 198 E N 0.483 120.551 120.200 -0.221 0.000 2.380 198 E HA 0.663 4.934 4.350 -0.131 0.000 0.281 198 E C -1.856 174.582 176.600 -0.270 0.000 0.999 198 E CA -0.730 55.478 56.400 -0.320 0.000 0.800 198 E CB 2.349 31.739 29.700 -0.517 0.000 1.228 198 E HN 0.359 nan 8.360 nan 0.000 0.436 199 A N 1.447 124.050 122.820 -0.362 0.000 2.606 199 A HA 0.692 4.934 4.320 -0.131 0.000 0.293 199 A C -1.191 175.996 177.584 -0.662 0.000 1.082 199 A CA -0.696 51.039 52.037 -0.504 0.000 0.685 199 A CB 1.951 20.558 19.000 -0.655 0.000 1.284 199 A HN 0.407 nan 8.150 nan 0.000 0.408 200 T N 1.219 115.298 114.554 -0.791 0.000 2.795 200 T HA 0.556 4.827 4.350 -0.131 0.000 0.282 200 T C -0.733 173.426 174.700 -0.901 0.000 0.980 200 T CA -0.225 61.391 62.100 -0.806 0.000 1.012 200 T CB 0.772 69.172 68.868 -0.780 0.000 0.936 200 T HN 0.345 nan 8.240 nan 0.000 0.457 201 L N 3.365 124.122 121.223 -0.777 0.000 2.262 201 L HA 0.495 4.757 4.340 -0.131 0.000 0.288 201 L C 0.275 176.954 176.870 -0.319 0.000 1.035 201 L CA -0.310 54.181 54.840 -0.582 0.000 0.820 201 L CB 0.956 42.570 42.059 -0.741 0.000 1.204 201 L HN 0.510 nan 8.230 nan 0.000 0.424 202 R N 2.755 123.180 120.500 -0.124 0.000 2.294 202 R HA 0.503 4.765 4.340 -0.131 0.000 0.319 202 R C -1.098 175.301 176.300 0.165 0.000 0.984 202 R CA -0.257 55.812 56.100 -0.052 0.000 0.861 202 R CB 1.044 31.165 30.300 -0.297 0.000 1.104 202 R HN 0.686 nan 8.270 nan 0.000 0.451 203 c N 6.517 125.266 118.600 0.249 0.000 2.281 203 c HA 0.567 5.058 4.570 -0.131 0.000 0.325 203 c C -1.061 173.049 174.090 0.033 0.000 1.282 203 c CA -0.663 55.743 56.329 0.128 0.000 1.640 203 c CB -0.511 41.932 42.510 -0.110 0.000 2.288 203 c HN 0.921 nan 8.230 nan 0.000 0.507 204 W N 4.088 125.394 121.300 0.010 0.000 2.551 204 W HA 0.627 5.205 4.660 -0.137 0.000 0.330 204 W C -0.070 176.543 176.519 0.157 0.000 1.063 204 W CA -0.392 57.017 57.345 0.106 0.000 1.222 204 W CB 1.601 31.067 29.460 0.010 0.000 1.349 204 W HN 0.900 nan 8.180 nan 0.000 0.536 205 A N 4.554 127.697 122.820 0.539 0.000 2.375 205 A HA 0.840 5.082 4.320 -0.131 0.000 0.291 205 A C -1.457 176.519 177.584 0.653 0.000 1.160 205 A CA -0.509 51.794 52.037 0.444 0.000 0.747 205 A CB 0.471 19.610 19.000 0.232 0.000 1.170 205 A HN 0.669 nan 8.150 nan 0.000 0.458 206 L N 0.893 122.424 121.223 0.514 0.000 2.350 206 L HA 0.573 4.834 4.340 -0.131 0.000 0.260 206 L C 0.613 177.633 176.870 0.251 0.000 1.015 206 L CA -0.948 54.102 54.840 0.350 0.000 0.821 206 L CB 2.079 44.283 42.059 0.242 0.000 1.370 206 L HN 0.765 nan 8.230 nan 0.000 0.416 207 S N 1.214 116.962 115.700 0.080 0.000 3.550 207 S HA -0.209 4.182 4.470 -0.131 0.000 0.372 207 S C -0.444 174.253 174.600 0.161 0.000 0.966 207 S CA 0.812 59.047 58.200 0.057 0.000 1.229 207 S CB -1.696 61.545 63.200 0.069 0.000 0.917 207 S HN 0.499 nan 8.310 nan 0.000 0.496 208 F N -1.096 118.925 119.950 0.118 0.000 2.507 208 F HA 0.885 5.336 4.527 -0.127 0.000 0.327 208 F C -0.548 175.468 175.800 0.360 0.000 1.068 208 F CA -1.638 56.415 58.000 0.089 0.000 0.965 208 F CB 0.905 39.727 39.000 -0.297 0.000 1.192 208 F HN 0.068 nan 8.300 nan 0.000 0.476 209 Y N 3.013 123.629 120.300 0.528 0.000 2.479 209 Y HA 0.545 5.009 4.550 -0.144 0.000 0.338 209 Y C -2.874 173.344 175.900 0.531 0.000 1.055 209 Y CA -2.532 55.878 58.100 0.517 0.000 1.023 209 Y CB 2.585 41.239 38.460 0.323 0.000 1.287 209 Y HN 0.528 nan 8.280 nan 0.000 0.447 210 P HA 0.151 nan 4.420 nan 0.000 0.275 210 P C -0.150 177.104 177.300 -0.077 0.000 1.266 210 P CA 0.224 62.926 63.100 -0.663 0.000 0.793 210 P CB 0.982 32.332 31.700 -0.583 0.000 1.074 211 A N -0.549 122.000 122.820 -0.451 0.000 2.225 211 A HA -0.131 4.110 4.320 -0.131 0.000 0.215 211 A C 1.117 178.670 177.584 -0.052 0.000 1.164 211 A CA 0.899 52.574 52.037 -0.604 0.000 0.710 211 A CB -1.005 17.152 19.000 -1.405 0.000 0.780 211 A HN 0.631 nan 8.150 nan 0.000 0.473 212 E N -0.699 119.471 120.200 -0.050 0.000 2.343 212 E HA 0.598 4.870 4.350 -0.131 0.000 0.269 212 E C -0.949 175.645 176.600 -0.010 0.000 1.047 212 E CA -0.266 56.096 56.400 -0.063 0.000 0.874 212 E CB 0.564 30.186 29.700 -0.131 0.000 1.033 212 E HN 0.388 nan 8.360 nan 0.000 0.409 213 I N 1.351 121.879 120.570 -0.071 0.000 2.763 213 I HA 0.110 4.202 4.170 -0.131 0.000 0.292 213 I C -1.648 174.408 176.117 -0.100 0.000 1.610 213 I CA -0.169 61.050 61.300 -0.135 0.000 1.002 213 I CB 2.322 40.061 38.000 -0.435 0.000 1.416 213 I HN 0.411 nan 8.210 nan 0.000 0.479 214 T N 6.944 121.441 114.554 -0.095 0.000 2.833 214 T HA 0.558 4.829 4.350 -0.131 0.000 0.297 214 T C -1.085 173.573 174.700 -0.070 0.000 1.015 214 T CA -0.253 61.807 62.100 -0.067 0.000 0.963 214 T CB 1.049 69.885 68.868 -0.053 0.000 0.955 214 T HN 0.335 nan 8.240 nan 0.000 0.449 215 L N 3.608 124.795 121.223 -0.061 0.000 2.319 215 L HA 0.747 5.008 4.340 -0.131 0.000 0.281 215 L C -0.371 176.476 176.870 -0.037 0.000 1.005 215 L CA 0.182 54.982 54.840 -0.067 0.000 0.828 215 L CB 1.642 43.667 42.059 -0.056 0.000 1.227 215 L HN 0.590 nan 8.230 nan 0.000 0.415 216 T N 3.376 117.904 114.554 -0.044 0.000 2.903 216 T HA 0.543 4.814 4.350 -0.131 0.000 0.299 216 T C -1.630 173.091 174.700 0.035 0.000 1.093 216 T CA -0.224 61.897 62.100 0.034 0.000 1.002 216 T CB 0.922 69.809 68.868 0.033 0.000 1.127 216 T HN 0.503 nan 8.240 nan 0.000 0.488 217 W N 1.498 122.889 121.300 0.151 0.000 2.689 217 W HA 0.678 5.259 4.660 -0.133 0.000 0.340 217 W C -0.044 176.598 176.519 0.204 0.000 1.060 217 W CA -0.490 56.978 57.345 0.206 0.000 1.218 217 W CB 1.642 31.204 29.460 0.171 0.000 1.410 217 W HN 0.432 nan 8.180 nan 0.000 0.528 218 Q N 1.900 122.043 119.800 0.572 0.000 2.389 218 Q HA 0.492 4.753 4.340 -0.131 0.000 0.277 218 Q C -1.033 175.107 176.000 0.232 0.000 1.082 218 Q CA -1.229 54.766 55.803 0.321 0.000 0.810 218 Q CB 3.133 32.016 28.738 0.242 0.000 1.374 218 Q HN 0.377 nan 8.270 nan 0.000 0.422 219 R N 1.427 121.917 120.500 -0.017 0.000 2.480 219 R HA 0.221 4.483 4.340 -0.131 0.000 0.306 219 R C -1.008 175.183 176.300 -0.182 0.000 0.958 219 R CA -0.212 55.666 56.100 -0.371 0.000 0.861 219 R CB 0.781 30.752 30.300 -0.549 0.000 1.171 219 R HN 0.683 nan 8.270 nan 0.000 0.445 220 D N 3.131 123.439 120.400 -0.152 0.000 2.860 220 D HA -0.206 4.355 4.640 -0.131 0.000 0.229 220 D C 0.813 177.098 176.300 -0.024 0.000 1.169 220 D CA 2.169 56.129 54.000 -0.068 0.000 0.737 220 D CB -0.864 39.891 40.800 -0.075 0.000 1.080 220 D HN 1.039 nan 8.370 nan 0.000 0.424 221 G N -1.057 107.746 108.800 0.004 0.000 2.217 221 G HA2 -0.336 3.545 3.960 -0.131 0.000 0.246 221 G HA3 -0.336 3.545 3.960 -0.131 0.000 0.246 221 G C 0.120 175.018 174.900 -0.003 0.000 0.990 221 G CA 0.342 45.452 45.100 0.017 0.000 0.627 221 G HN 0.498 nan 8.290 nan 0.000 0.522 222 E N 1.259 121.454 120.200 -0.008 0.000 2.313 222 E HA 0.398 4.670 4.350 -0.131 0.000 0.272 222 E C -0.530 176.079 176.600 0.016 0.000 1.038 222 E CA -0.692 55.704 56.400 -0.007 0.000 0.863 222 E CB 0.928 30.620 29.700 -0.014 0.000 1.060 222 E HN 0.293 nan 8.360 nan 0.000 0.402 223 D N 1.977 122.385 120.400 0.014 0.000 2.389 223 D HA -0.011 4.550 4.640 -0.131 0.000 0.247 223 D C 0.053 176.392 176.300 0.065 0.000 1.128 223 D CA 0.285 54.309 54.000 0.039 0.000 0.884 223 D CB 1.169 41.978 40.800 0.016 0.000 1.194 223 D HN 0.272 nan 8.370 nan 0.000 0.441 224 Q N 0.577 120.447 119.800 0.117 0.000 2.241 224 Q HA 0.078 4.339 4.340 -0.131 0.000 0.296 224 Q C 1.060 177.124 176.000 0.107 0.000 0.889 224 Q CA -0.103 55.775 55.803 0.125 0.000 1.089 224 Q CB 0.126 28.989 28.738 0.209 0.000 1.195 224 Q HN 0.494 nan 8.270 nan 0.000 0.451 225 T N -1.753 112.847 114.554 0.077 0.000 2.665 225 T HA -0.260 4.011 4.350 -0.131 0.000 0.268 225 T C 1.406 176.132 174.700 0.044 0.000 1.035 225 T CA 1.464 63.600 62.100 0.060 0.000 1.151 225 T CB -0.038 68.851 68.868 0.035 0.000 0.862 225 T HN 0.382 nan 8.240 nan 0.000 0.438 226 Q N 0.763 120.583 119.800 0.032 0.000 2.451 226 Q HA 0.040 4.301 4.340 -0.131 0.000 0.206 226 Q C 0.537 176.547 176.000 0.017 0.000 0.947 226 Q CA 0.752 56.567 55.803 0.020 0.000 0.937 226 Q CB 0.139 28.885 28.738 0.013 0.000 1.025 226 Q HN 0.677 nan 8.270 nan 0.000 0.511 227 D N -0.810 119.606 120.400 0.027 0.000 2.479 227 D HA 0.055 4.616 4.640 -0.131 0.000 0.218 227 D C -0.631 175.669 176.300 0.001 0.000 1.177 227 D CA 0.121 54.127 54.000 0.010 0.000 0.830 227 D CB 0.990 41.803 40.800 0.021 0.000 1.014 227 D HN -0.091 nan 8.370 nan 0.000 0.503 228 T N 0.298 114.873 114.554 0.034 0.000 2.855 228 T HA 0.327 4.598 4.350 -0.131 0.000 0.281 228 T C -0.432 174.299 174.700 0.051 0.000 1.007 228 T CA -0.746 61.388 62.100 0.055 0.000 1.009 228 T CB 2.393 71.355 68.868 0.157 0.000 0.983 228 T HN -0.029 nan 8.240 nan 0.000 0.455 229 E N 2.123 122.367 120.200 0.073 0.000 2.174 229 E HA 0.515 4.787 4.350 -0.131 0.000 0.282 229 E C -1.416 175.222 176.600 0.063 0.000 0.992 229 E CA -0.772 55.672 56.400 0.074 0.000 0.803 229 E CB 0.637 30.429 29.700 0.154 0.000 1.090 229 E HN 0.366 nan 8.360 nan 0.000 0.396 230 L N 6.609 127.784 121.223 -0.081 0.000 2.404 230 L HA 0.359 4.621 4.340 -0.131 0.000 0.272 230 L C -0.954 175.698 176.870 -0.362 0.000 0.980 230 L CA -0.887 53.855 54.840 -0.165 0.000 0.836 230 L CB 1.559 43.581 42.059 -0.061 0.000 1.238 230 L HN 0.482 nan 8.230 nan 0.000 0.408 231 V N 1.366 120.865 119.914 -0.691 0.000 3.133 231 V HA 0.443 4.484 4.120 -0.131 0.000 0.305 231 V C 0.364 176.257 176.094 -0.336 0.000 1.084 231 V CA -0.679 61.239 62.300 -0.638 0.000 1.089 231 V CB 1.063 32.288 31.823 -0.997 0.000 1.073 231 V HN 0.920 nan 8.190 nan 0.000 0.477 232 E N 1.198 121.254 120.200 -0.240 0.000 2.344 232 E HA 0.140 4.411 4.350 -0.131 0.000 0.270 232 E C -0.230 176.317 176.600 -0.089 0.000 1.021 232 E CA -0.369 55.952 56.400 -0.132 0.000 0.887 232 E CB 0.680 30.316 29.700 -0.106 0.000 0.997 232 E HN 0.891 nan 8.360 nan 0.000 0.429 233 T N 5.374 119.914 114.554 -0.022 0.000 2.778 233 T HA 0.002 4.273 4.350 -0.131 0.000 0.282 233 T C -0.112 174.650 174.700 0.103 0.000 0.983 233 T CA 0.188 62.334 62.100 0.076 0.000 1.193 233 T CB -0.084 68.831 68.868 0.079 0.000 0.938 233 T HN 0.330 nan 8.240 nan 0.000 0.523 234 R N 4.538 125.117 120.500 0.131 0.000 2.500 234 R HA 0.430 4.691 4.340 -0.131 0.000 0.277 234 R C -2.443 173.985 176.300 0.214 0.000 1.026 234 R CA -2.190 53.990 56.100 0.133 0.000 1.058 234 R CB 0.004 30.356 30.300 0.088 0.000 1.078 234 R HN 0.347 nan 8.270 nan 0.000 0.509 235 P HA 0.023 nan 4.420 nan 0.000 0.276 235 P C -0.401 176.812 177.300 -0.145 0.000 1.243 235 P CA 0.021 63.039 63.100 -0.137 0.000 0.768 235 P CB 1.494 33.140 31.700 -0.090 0.000 0.856 236 A N 3.599 126.276 122.820 -0.238 0.000 2.066 236 A HA 0.231 4.472 4.320 -0.131 0.000 0.218 236 A C 1.685 179.197 177.584 -0.120 0.000 1.157 236 A CA 1.324 53.280 52.037 -0.135 0.000 0.670 236 A CB -1.229 17.685 19.000 -0.143 0.000 0.804 236 A HN 0.697 nan 8.150 nan 0.000 0.453 237 G N -0.342 108.362 108.800 -0.161 0.000 2.176 237 G HA2 -0.217 3.664 3.960 -0.131 0.000 0.232 237 G HA3 -0.217 3.664 3.960 -0.131 0.000 0.232 237 G C 0.085 174.919 174.900 -0.110 0.000 0.986 237 G CA 0.751 45.784 45.100 -0.113 0.000 0.643 237 G HN 0.875 nan 8.290 nan 0.000 0.522 238 D N -1.107 119.212 120.400 -0.134 0.000 2.563 238 D HA 0.451 5.012 4.640 -0.131 0.000 0.237 238 D C 1.560 177.787 176.300 -0.121 0.000 1.282 238 D CA 0.466 54.403 54.000 -0.105 0.000 0.816 238 D CB -0.243 40.507 40.800 -0.084 0.000 1.066 238 D HN 1.495 nan 8.370 nan 0.000 0.501 239 G N 0.167 108.863 108.800 -0.174 0.000 2.195 239 G HA2 -0.252 3.630 3.960 -0.131 0.000 0.246 239 G HA3 -0.252 3.630 3.960 -0.131 0.000 0.246 239 G C 0.500 175.275 174.900 -0.209 0.000 0.984 239 G CA 0.464 45.466 45.100 -0.163 0.000 0.633 239 G HN 0.842 nan 8.290 nan 0.000 0.525 240 T N -1.660 112.713 114.554 -0.301 0.000 2.919 240 T HA 0.828 5.099 4.350 -0.131 0.000 0.282 240 T C -0.073 174.138 174.700 -0.816 0.000 1.020 240 T CA -0.835 61.078 62.100 -0.312 0.000 0.994 240 T CB 2.198 71.009 68.868 -0.095 0.000 1.180 240 T HN 0.361 nan 8.240 nan 0.000 0.566 241 F N -0.216 119.485 119.950 -0.415 0.000 2.613 241 F HA 0.663 5.062 4.527 -0.214 0.000 0.342 241 F C 0.468 175.789 175.800 -0.798 0.000 1.066 241 F CA -0.959 56.666 58.000 -0.625 0.000 1.002 241 F CB 2.061 40.584 39.000 -0.795 0.000 1.319 241 F HN 0.572 nan 8.300 nan 0.000 0.495 242 Q N 0.688 120.362 119.800 -0.211 0.000 2.456 242 Q HA 0.611 4.872 4.340 -0.131 0.000 0.284 242 Q C -1.512 174.679 176.000 0.319 0.000 1.061 242 Q CA -1.311 54.568 55.803 0.128 0.000 0.799 242 Q CB 3.826 32.716 28.738 0.252 0.000 1.445 242 Q HN 0.485 nan 8.270 nan 0.000 0.411 243 K N 1.300 121.972 120.400 0.453 0.000 2.598 243 K HA 0.415 4.657 4.320 -0.131 0.000 0.271 243 K C -1.989 174.709 176.600 0.164 0.000 0.947 243 K CA -0.547 55.879 56.287 0.232 0.000 0.854 243 K CB 1.934 34.594 32.500 0.267 0.000 1.401 243 K HN 0.767 nan 8.250 nan 0.000 0.415 244 W N 0.780 121.954 121.300 -0.210 0.000 3.029 244 W HA 0.833 5.420 4.660 -0.121 0.000 0.339 244 W C -1.848 174.541 176.519 -0.216 0.000 1.198 244 W CA -1.102 55.991 57.345 -0.420 0.000 1.148 244 W CB 1.425 30.216 29.460 -1.114 0.000 1.451 244 W HN 0.667 nan 8.180 nan 0.000 0.564 245 A N 1.252 124.282 122.820 0.350 0.000 2.398 245 A HA 0.858 5.099 4.320 -0.131 0.000 0.301 245 A C -1.416 176.507 177.584 0.566 0.000 1.041 245 A CA -0.479 51.800 52.037 0.403 0.000 0.711 245 A CB 1.275 20.441 19.000 0.276 0.000 1.240 245 A HN 1.314 nan 8.150 nan 0.000 0.420 246 A N 1.177 124.242 122.820 0.410 0.000 2.454 246 A HA 0.880 5.121 4.320 -0.131 0.000 0.302 246 A C -0.531 176.906 177.584 -0.244 0.000 1.079 246 A CA -0.239 51.826 52.037 0.046 0.000 0.731 246 A CB 1.535 20.493 19.000 -0.069 0.000 1.299 246 A HN 2.160 nan 8.150 nan 0.000 0.413 247 V N -0.880 118.650 119.914 -0.641 0.000 2.876 247 V HA 0.770 4.811 4.120 -0.131 0.000 0.312 247 V C -0.501 175.217 176.094 -0.627 0.000 1.085 247 V CA -0.881 61.035 62.300 -0.640 0.000 0.945 247 V CB 1.344 32.624 31.823 -0.906 0.000 1.017 247 V HN 0.703 nan 8.190 nan 0.000 0.428 248 V N 4.166 123.808 119.914 -0.453 0.000 2.368 248 V HA 0.343 4.384 4.120 -0.131 0.000 0.266 248 V C 0.124 175.945 176.094 -0.456 0.000 1.045 248 V CA -0.016 62.029 62.300 -0.425 0.000 0.899 248 V CB 1.470 33.124 31.823 -0.282 0.000 1.006 248 V HN 0.764 nan 8.190 nan 0.000 0.470 249 V N 9.345 128.930 119.914 -0.549 0.000 2.509 249 V HA 0.329 4.370 4.120 -0.131 0.000 0.284 249 V C -2.184 173.749 176.094 -0.269 0.000 1.047 249 V CA -1.995 60.014 62.300 -0.485 0.000 0.952 249 V CB 1.678 33.130 31.823 -0.618 0.000 0.988 249 V HN 0.738 nan 8.190 nan 0.000 0.469 250 P HA 0.153 nan 4.420 nan 0.000 0.271 250 P C -0.184 177.090 177.300 -0.043 0.000 1.226 250 P CA 0.061 63.110 63.100 -0.085 0.000 0.765 250 P CB 0.367 32.056 31.700 -0.017 0.000 0.835 251 S N 2.618 118.291 115.700 -0.045 0.000 2.558 251 S HA 0.273 4.665 4.470 -0.131 0.000 0.291 251 S C 1.700 176.324 174.600 0.041 0.000 1.306 251 S CA 1.162 59.365 58.200 0.005 0.000 1.056 251 S CB -0.382 62.831 63.200 0.022 0.000 0.836 251 S HN 0.908 nan 8.310 nan 0.000 0.504 252 G N 2.218 111.054 108.800 0.061 0.000 2.241 252 G HA2 -0.271 3.610 3.960 -0.131 0.000 0.244 252 G HA3 -0.271 3.610 3.960 -0.131 0.000 0.244 252 G C 0.433 175.389 174.900 0.093 0.000 0.998 252 G CA 0.385 45.528 45.100 0.071 0.000 0.621 252 G HN 0.656 nan 8.290 nan 0.000 0.519 253 Q N -0.108 119.758 119.800 0.110 0.000 2.220 253 Q HA 0.312 4.573 4.340 -0.131 0.000 0.205 253 Q C 1.724 177.891 176.000 0.278 0.000 0.865 253 Q CA 0.232 56.139 55.803 0.172 0.000 0.960 253 Q CB 0.304 29.162 28.738 0.200 0.000 1.097 253 Q HN 0.544 nan 8.270 nan 0.000 0.493 254 E N 1.358 121.690 120.200 0.219 0.000 2.130 254 E HA -0.276 3.995 4.350 -0.131 0.000 0.196 254 E C 1.737 178.566 176.600 0.382 0.000 0.998 254 E CA 1.673 58.233 56.400 0.267 0.000 0.806 254 E CB -0.085 29.774 29.700 0.265 0.000 0.738 254 E HN 0.501 nan 8.360 nan 0.000 0.459 255 Q N 0.253 120.225 119.800 0.287 0.000 2.364 255 Q HA -0.051 4.210 4.340 -0.131 0.000 0.207 255 Q C 1.657 177.768 176.000 0.184 0.000 0.970 255 Q CA 0.961 56.902 55.803 0.229 0.000 0.888 255 Q CB -0.073 28.757 28.738 0.153 0.000 0.951 255 Q HN 0.155 nan 8.270 nan 0.000 0.469 256 R N -0.516 120.076 120.500 0.154 0.000 2.193 256 R HA 0.044 4.305 4.340 -0.131 0.000 0.213 256 R C -0.147 176.102 176.300 -0.086 0.000 1.055 256 R CA 0.418 56.497 56.100 -0.034 0.000 0.995 256 R CB 0.076 30.243 30.300 -0.221 0.000 0.893 256 R HN 0.258 nan 8.270 nan 0.000 0.459 257 Y N 0.671 121.077 120.300 0.176 0.000 2.320 257 Y HA 0.197 4.668 4.550 -0.132 0.000 0.324 257 Y C 0.635 176.778 175.900 0.406 0.000 1.190 257 Y CA -0.445 57.836 58.100 0.302 0.000 1.215 257 Y CB 1.596 40.197 38.460 0.235 0.000 1.221 257 Y HN -0.107 nan 8.280 nan 0.000 0.486 258 T N -0.919 113.988 114.554 0.588 0.000 2.921 258 T HA 0.410 4.681 4.350 -0.131 0.000 0.297 258 T C -1.058 173.519 174.700 -0.206 0.000 1.013 258 T CA -0.848 61.355 62.100 0.172 0.000 0.990 258 T CB 0.847 69.705 68.868 -0.018 0.000 1.023 258 T HN 0.777 nan 8.240 nan 0.000 0.447 259 c N 4.265 122.415 118.600 -0.750 0.000 2.350 259 c HA 0.572 5.063 4.570 -0.131 0.000 0.348 259 c C -0.298 173.369 174.090 -0.706 0.000 1.260 259 c CA -0.276 55.432 56.329 -1.034 0.000 1.966 259 c CB -0.800 41.009 42.510 -1.169 0.000 2.380 259 c HN 0.977 nan 8.230 nan 0.000 0.535 260 H N 4.275 123.166 119.070 -0.298 0.000 2.589 260 H HA 0.499 4.976 4.556 -0.132 0.000 0.335 260 H C -0.837 174.401 175.328 -0.150 0.000 1.019 260 H CA -0.267 55.685 56.048 -0.159 0.000 1.213 260 H CB 1.772 31.476 29.762 -0.097 0.000 1.472 260 H HN 0.488 nan 8.280 nan 0.000 0.508 261 V N 3.939 123.833 119.914 -0.035 0.000 2.448 261 V HA 0.269 4.311 4.120 -0.131 0.000 0.295 261 V C -0.189 175.889 176.094 -0.027 0.000 1.025 261 V CA -0.765 61.501 62.300 -0.057 0.000 0.859 261 V CB 2.048 33.824 31.823 -0.078 0.000 0.988 261 V HN 0.714 nan 8.190 nan 0.000 0.431 262 Q N 2.555 122.334 119.800 -0.036 0.000 2.337 262 Q HA 0.715 4.977 4.340 -0.131 0.000 0.270 262 Q C -1.379 174.615 176.000 -0.010 0.000 1.043 262 Q CA -0.661 55.129 55.803 -0.022 0.000 0.794 262 Q CB 2.610 31.327 28.738 -0.034 0.000 1.281 262 Q HN 0.877 nan 8.270 nan 0.000 0.446 263 H N -0.208 118.792 119.070 -0.116 0.000 3.094 263 H HA 0.060 4.534 4.556 -0.136 0.000 0.346 263 H C -0.240 175.049 175.328 -0.064 0.000 1.238 263 H CA -0.376 55.593 56.048 -0.132 0.000 1.209 263 H CB 1.563 31.218 29.762 -0.178 0.000 1.911 263 H HN 0.739 nan 8.280 nan 0.000 0.540 264 E N 2.236 122.134 120.200 -0.503 0.000 2.209 264 E HA -0.091 4.180 4.350 -0.131 0.000 0.196 264 E C 1.328 177.880 176.600 -0.079 0.000 0.993 264 E CA 1.251 57.498 56.400 -0.256 0.000 0.819 264 E CB -0.231 29.298 29.700 -0.285 0.000 0.745 264 E HN 0.775 nan 8.360 nan 0.000 0.477 265 G N 0.501 109.335 108.800 0.056 0.000 3.061 265 G HA2 0.084 3.966 3.960 -0.131 0.000 0.208 265 G HA3 0.084 3.966 3.960 -0.131 0.000 0.208 265 G C 0.257 175.252 174.900 0.158 0.000 1.175 265 G CA -0.171 45.053 45.100 0.206 0.000 0.812 265 G HN 0.057 nan 8.290 nan 0.000 0.523 266 L N 0.229 121.516 121.223 0.108 0.000 2.325 266 L HA 0.301 4.562 4.340 -0.131 0.000 0.281 266 L C -1.463 175.432 176.870 0.041 0.000 1.004 266 L CA -1.898 52.986 54.840 0.073 0.000 0.823 266 L CB 2.429 44.527 42.059 0.065 0.000 1.236 266 L HN -0.096 nan 8.230 nan 0.000 0.415 267 P HA -0.092 nan 4.420 nan 0.000 0.218 267 P C -0.187 177.122 177.300 0.016 0.000 1.148 267 P CA 1.266 64.380 63.100 0.023 0.000 0.822 267 P CB 0.247 31.961 31.700 0.023 0.000 0.784 268 K N -1.246 119.165 120.400 0.017 0.000 2.468 268 K HA 0.389 4.630 4.320 -0.131 0.000 0.252 268 K C -2.820 173.789 176.600 0.015 0.000 0.932 268 K CA -2.484 53.810 56.287 0.013 0.000 0.794 268 K CB 1.700 34.208 32.500 0.013 0.000 1.241 268 K HN -0.284 nan 8.250 nan 0.000 0.428 269 P HA 0.009 nan 4.420 nan 0.000 0.266 269 P C -0.901 176.409 177.300 0.016 0.000 1.195 269 P CA 0.049 63.160 63.100 0.018 0.000 0.768 269 P CB 0.431 32.147 31.700 0.026 0.000 0.838 270 L N 2.388 123.611 121.223 0.000 0.000 2.350 270 L HA 0.399 4.660 4.340 -0.131 0.000 0.275 270 L C 0.465 177.288 176.870 -0.079 0.000 1.099 270 L CA 0.065 54.887 54.840 -0.030 0.000 0.808 270 L CB 0.839 42.873 42.059 -0.042 0.000 1.149 270 L HN 0.302 nan 8.230 nan 0.000 0.442 271 T N 4.242 118.725 114.554 -0.118 0.000 2.906 271 T HA 0.541 4.813 4.350 -0.131 0.000 0.302 271 T C -0.319 174.267 174.700 -0.191 0.000 1.002 271 T CA -0.456 61.487 62.100 -0.262 0.000 0.988 271 T CB 0.763 69.539 68.868 -0.154 0.000 0.972 271 T HN 0.266 nan 8.240 nan 0.000 0.447 272 L N 2.672 123.749 121.223 -0.243 0.000 2.334 272 L HA 0.769 5.031 4.340 -0.131 0.000 0.270 272 L C 0.193 177.023 176.870 -0.066 0.000 1.018 272 L CA -1.188 53.577 54.840 -0.125 0.000 0.811 272 L CB 1.832 43.819 42.059 -0.120 0.000 1.271 272 L HN 0.381 nan 8.230 nan 0.000 0.443 273 R N 1.072 121.604 120.500 0.054 0.000 2.584 273 R HA 0.237 4.498 4.340 -0.131 0.000 0.276 273 R C -1.644 174.796 176.300 0.233 0.000 1.046 273 R CA -0.640 55.568 56.100 0.180 0.000 0.906 273 R CB 2.172 32.546 30.300 0.123 0.000 1.215 273 R HN 0.708 nan 8.270 nan 0.000 0.449 274 W N 6.246 127.667 121.300 0.202 0.000 2.356 274 W HA 0.190 4.770 4.660 -0.133 0.000 0.311 274 W C -0.838 175.746 176.519 0.108 0.000 1.328 274 W CA 0.491 57.931 57.345 0.159 0.000 1.251 274 W CB 0.581 30.160 29.460 0.199 0.000 1.280 274 W HN 0.829 nan 8.180 nan 0.000 0.524 275 E N 0.000 120.006 120.200 -0.324 0.000 2.725 275 E HA 0.000 4.271 4.350 -0.131 0.000 0.291 275 E CA 0.000 56.306 56.400 -0.157 0.000 0.976 275 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440