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 3gqz_1_B DATA FIRST_RESID 7 DATA SEQUENCE QINDIVHRTI TPLIEQQKIP GMAVAVIYQG KPYYFTWGYA DIAKKQPVTQ DATA SEQUENCE QTLFELGSVS KTFTGVLGGD AIARGEIKLS DPTTKYWPEL TAKQWNGITL DATA SEQUENCE LHLATYTAGG LPLQVPDEVK SSSDLLRFYQ NWQPAWAPGT QRLYANSSIG DATA SEQUENCE LFGALAVKPS GLSFEQAMQT RVFQPLKLNH TWINVPPAEE KNYAWGYREG DATA SEQUENCE KAVHVSPGAL DAEAYGVKST IEDMARWVQS NLKPLDINEK TLQQGIQLAQ DATA SEQUENCE SRYWQTGDMY QGLGWEMLDW PVNPDSIING SDNKIALAAR PVKAITPPTP DATA SEQUENCE AVRASWVHKT GATGGFGSYV AFIPEKELGI VMLANKNYPN PARVDAAWQI DATA SEQUENCE LNALQ 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.906 176.000 -0.157 0.000 1.003 7 Q CA 0.000 55.724 55.803 -0.132 0.000 1.022 7 Q CB 0.000 28.648 28.738 -0.149 0.000 1.108 8 I N 2.251 122.673 120.570 -0.247 0.000 2.163 8 I HA -0.205 3.964 4.170 -0.002 0.000 0.240 8 I C 1.945 178.011 176.117 -0.086 0.000 1.081 8 I CA 1.899 63.071 61.300 -0.213 0.000 1.353 8 I CB -0.450 37.338 38.000 -0.354 0.000 1.054 8 I HN 0.453 nan 8.210 nan 0.000 0.407 9 N N 0.627 119.341 118.700 0.024 0.000 2.149 9 N HA -0.287 4.452 4.740 -0.002 0.000 0.188 9 N C 1.446 176.971 175.510 0.025 0.000 1.019 9 N CA 1.889 55.011 53.050 0.119 0.000 0.857 9 N CB -0.392 38.219 38.487 0.206 0.000 0.997 9 N HN 0.340 nan 8.380 nan 0.000 0.426 10 D N -0.025 120.382 120.400 0.013 0.000 2.077 10 D HA -0.114 4.525 4.640 -0.002 0.000 0.196 10 D C 1.714 178.031 176.300 0.028 0.000 0.986 10 D CA 0.800 54.824 54.000 0.040 0.000 0.829 10 D CB -0.308 40.503 40.800 0.018 0.000 0.983 10 D HN 0.305 nan 8.370 nan 0.000 0.453 11 I N -0.091 120.469 120.570 -0.018 0.000 2.286 11 I HA -0.169 4.000 4.170 -0.002 0.000 0.248 11 I C 2.099 178.196 176.117 -0.032 0.000 1.115 11 I CA 0.860 62.150 61.300 -0.017 0.000 1.392 11 I CB -0.182 37.806 38.000 -0.020 0.000 1.065 11 I HN -0.026 nan 8.210 nan 0.000 0.418 12 V N 0.156 120.006 119.914 -0.107 0.000 2.295 12 V HA -0.325 3.794 4.120 -0.002 0.000 0.246 12 V C 2.535 178.636 176.094 0.011 0.000 1.049 12 V CA 2.300 64.498 62.300 -0.171 0.000 1.024 12 V CB -1.087 30.338 31.823 -0.664 0.000 0.648 12 V HN 0.547 nan 8.190 nan 0.000 0.447 13 H N 0.964 120.009 119.070 -0.040 0.000 2.321 13 H HA -0.102 4.453 4.556 -0.002 0.000 0.300 13 H C 2.405 177.772 175.328 0.065 0.000 1.087 13 H CA 1.942 58.048 56.048 0.097 0.000 1.319 13 H CB -0.101 29.712 29.762 0.084 0.000 1.379 13 H HN 0.288 nan 8.280 nan 0.000 0.501 14 R N -1.042 119.437 120.500 -0.035 0.000 2.189 14 R HA -0.018 4.321 4.340 -0.002 0.000 0.218 14 R C 1.623 177.876 176.300 -0.078 0.000 1.074 14 R CA 1.458 57.498 56.100 -0.101 0.000 0.991 14 R CB 0.169 30.450 30.300 -0.032 0.000 0.883 14 R HN 0.354 nan 8.270 nan 0.000 0.457 15 T N 0.567 115.092 114.554 -0.048 0.000 3.044 15 T HA 0.120 4.469 4.350 -0.002 0.000 0.237 15 T C 1.809 176.456 174.700 -0.088 0.000 1.001 15 T CA 0.238 62.316 62.100 -0.038 0.000 1.160 15 T CB 0.201 69.075 68.868 0.009 0.000 0.889 15 T HN -0.043 nan 8.240 nan 0.000 0.442 16 I N 2.217 122.714 120.570 -0.121 0.000 2.333 16 I HA -0.061 4.108 4.170 -0.002 0.000 0.246 16 I C 2.596 178.461 176.117 -0.420 0.000 1.106 16 I CA 1.361 62.482 61.300 -0.299 0.000 1.411 16 I CB -1.827 35.897 38.000 -0.461 0.000 1.082 16 I HN 0.253 nan 8.210 nan 0.000 0.420 17 T N 2.234 116.632 114.554 -0.259 0.000 2.684 17 T HA -0.095 4.254 4.350 -0.002 0.000 0.267 17 T C -0.291 174.290 174.700 -0.199 0.000 1.036 17 T CA 1.626 63.606 62.100 -0.200 0.000 1.148 17 T CB -1.478 67.425 68.868 0.059 0.000 0.863 17 T HN 0.224 nan 8.240 nan 0.000 0.436 18 P HA -0.016 nan 4.420 nan 0.000 0.216 18 P C 1.652 178.863 177.300 -0.148 0.000 1.150 18 P CA 0.517 63.537 63.100 -0.132 0.000 0.837 18 P CB -0.184 31.453 31.700 -0.106 0.000 0.786 19 L N -0.704 120.409 121.223 -0.183 0.000 2.046 19 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 19 L C 2.152 178.855 176.870 -0.278 0.000 1.077 19 L CA 1.801 56.518 54.840 -0.205 0.000 0.747 19 L CB -1.094 40.841 42.059 -0.206 0.000 0.896 19 L HN -0.138 nan 8.230 nan 0.000 0.432 20 I N -0.584 119.786 120.570 -0.333 0.000 2.226 20 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 20 I C 2.424 178.421 176.117 -0.201 0.000 1.100 20 I CA 1.465 62.572 61.300 -0.322 0.000 1.374 20 I CB -0.333 37.432 38.000 -0.391 0.000 1.057 20 I HN 0.368 nan 8.210 nan 0.000 0.413 21 E N 0.430 120.537 120.200 -0.155 0.000 2.072 21 E HA -0.294 4.055 4.350 -0.002 0.000 0.191 21 E C 2.175 178.722 176.600 -0.088 0.000 0.985 21 E CA 1.478 57.820 56.400 -0.096 0.000 0.801 21 E CB -0.056 29.601 29.700 -0.072 0.000 0.750 21 E HN 0.600 nan 8.360 nan 0.000 0.452 22 Q N 0.321 120.061 119.800 -0.099 0.000 2.119 22 Q HA -0.154 4.185 4.340 -0.002 0.000 0.201 22 Q C 1.759 177.714 176.000 -0.075 0.000 0.972 22 Q CA 1.153 56.912 55.803 -0.074 0.000 0.847 22 Q CB 0.077 28.775 28.738 -0.066 0.000 0.903 22 Q HN 0.069 nan 8.270 nan 0.000 0.433 23 Q N 0.606 120.331 119.800 -0.124 0.000 2.360 23 Q HA 0.122 4.461 4.340 -0.002 0.000 0.202 23 Q C -0.337 175.603 176.000 -0.099 0.000 0.915 23 Q CA 0.296 56.026 55.803 -0.120 0.000 0.943 23 Q CB 0.558 29.134 28.738 -0.269 0.000 1.064 23 Q HN 0.463 nan 8.270 nan 0.000 0.511 24 K N 0.870 121.210 120.400 -0.099 0.000 3.257 24 K HA -0.178 4.141 4.320 -0.002 0.000 0.270 24 K C -0.603 175.952 176.600 -0.075 0.000 0.984 24 K CA 0.303 56.547 56.287 -0.072 0.000 0.739 24 K CB -2.015 30.461 32.500 -0.040 0.000 1.351 24 K HN 0.265 nan 8.250 nan 0.000 0.463 25 I N 1.018 121.516 120.570 -0.120 0.000 2.352 25 I HA 0.042 4.211 4.170 -0.002 0.000 0.290 25 I C -0.945 175.150 176.117 -0.035 0.000 1.036 25 I CA -2.174 59.071 61.300 -0.093 0.000 1.336 25 I CB 0.898 38.781 38.000 -0.196 0.000 1.407 25 I HN 0.024 nan 8.210 nan 0.000 0.497 26 P HA -0.009 nan 4.420 nan 0.000 0.216 26 P C 0.386 177.747 177.300 0.102 0.000 1.153 26 P CA 0.555 63.654 63.100 -0.002 0.000 0.848 26 P CB 0.287 31.908 31.700 -0.130 0.000 0.787 27 G N -1.328 107.587 108.800 0.191 0.000 2.719 27 G HA2 0.670 4.629 3.960 -0.002 0.000 0.298 27 G HA3 0.670 4.629 3.960 -0.002 0.000 0.298 27 G C -1.904 173.233 174.900 0.396 0.000 1.411 27 G CA -0.356 44.927 45.100 0.305 0.000 0.991 27 G HN 0.026 nan 8.290 nan 0.000 0.509 28 M N 1.246 121.115 119.600 0.448 0.000 2.421 28 M HA 0.738 5.217 4.480 -0.002 0.000 0.287 28 M C -1.170 175.451 176.300 0.534 0.000 1.183 28 M CA -0.484 55.059 55.300 0.406 0.000 0.916 28 M CB 2.392 35.101 32.600 0.182 0.000 1.701 28 M HN 0.954 nan 8.290 nan 0.000 0.470 29 A N 3.389 126.393 122.820 0.307 0.000 2.371 29 A HA 0.864 5.183 4.320 -0.002 0.000 0.311 29 A C -1.733 176.056 177.584 0.342 0.000 1.068 29 A CA -0.621 51.624 52.037 0.345 0.000 0.744 29 A CB 1.628 20.754 19.000 0.211 0.000 1.239 29 A HN 0.611 nan 8.150 nan 0.000 0.435 30 V N 1.173 121.402 119.914 0.525 0.000 2.638 30 V HA 0.768 4.887 4.120 -0.002 0.000 0.306 30 V C 0.139 176.531 176.094 0.497 0.000 1.052 30 V CA -0.279 62.312 62.300 0.486 0.000 0.885 30 V CB 1.778 33.935 31.823 0.557 0.000 0.999 30 V HN 1.363 nan 8.190 nan 0.000 0.424 31 A N 4.242 127.274 122.820 0.353 0.000 2.331 31 A HA 0.869 5.188 4.320 -0.002 0.000 0.320 31 A C -0.934 176.768 177.584 0.196 0.000 1.138 31 A CA -0.549 51.612 52.037 0.207 0.000 0.790 31 A CB 1.595 20.664 19.000 0.114 0.000 1.206 31 A HN 0.665 nan 8.150 nan 0.000 0.470 32 V N 3.620 123.668 119.914 0.223 0.000 2.398 32 V HA 0.325 4.444 4.120 -0.002 0.000 0.286 32 V C -0.648 175.565 176.094 0.198 0.000 1.026 32 V CA -0.242 62.191 62.300 0.222 0.000 0.868 32 V CB 1.229 33.218 31.823 0.277 0.000 0.982 32 V HN 0.718 nan 8.190 nan 0.000 0.443 33 I N 5.979 126.624 120.570 0.125 0.000 2.304 33 I HA 0.342 4.511 4.170 -0.002 0.000 0.291 33 I C -0.644 175.578 176.117 0.176 0.000 1.018 33 I CA -0.086 61.273 61.300 0.097 0.000 1.260 33 I CB 0.562 38.547 38.000 -0.025 0.000 1.390 33 I HN 0.596 nan 8.210 nan 0.000 0.475 34 Y N 5.519 125.904 120.300 0.141 0.000 2.338 34 Y HA 0.302 4.851 4.550 -0.001 0.000 0.333 34 Y C 0.308 176.268 175.900 0.100 0.000 0.968 34 Y CA -0.749 57.412 58.100 0.102 0.000 1.123 34 Y CB 1.119 39.627 38.460 0.080 0.000 1.165 34 Y HN 0.653 nan 8.280 nan 0.000 0.452 35 Q N 4.424 123.968 119.800 -0.427 0.000 2.437 35 Q HA -0.280 4.059 4.340 -0.002 0.000 0.274 35 Q C 1.047 176.981 176.000 -0.111 0.000 1.165 35 Q CA 1.329 56.956 55.803 -0.294 0.000 0.925 35 Q CB -1.753 26.806 28.738 -0.298 0.000 1.327 35 Q HN 1.430 nan 8.270 nan 0.000 0.505 36 G N -0.533 108.215 108.800 -0.088 0.000 2.176 36 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.253 36 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.253 36 G C -0.017 174.848 174.900 -0.059 0.000 0.979 36 G CA 0.576 45.628 45.100 -0.080 0.000 0.641 36 G HN 0.284 nan 8.290 nan 0.000 0.530 37 K N 1.218 121.608 120.400 -0.017 0.000 2.270 37 K HA 0.553 4.872 4.320 -0.002 0.000 0.255 37 K C -2.727 173.743 176.600 -0.216 0.000 0.936 37 K CA -2.063 54.158 56.287 -0.111 0.000 0.809 37 K CB 3.027 35.453 32.500 -0.122 0.000 1.131 37 K HN 0.040 nan 8.250 nan 0.000 0.427 38 P HA 0.190 nan 4.420 nan 0.000 0.288 38 P C -1.459 175.318 177.300 -0.871 0.000 1.267 38 P CA -0.360 62.444 63.100 -0.493 0.000 0.815 38 P CB 0.520 31.917 31.700 -0.506 0.000 0.989 39 Y N 1.234 121.264 120.300 -0.451 0.000 2.361 39 Y HA 0.430 4.979 4.550 -0.002 0.000 0.337 39 Y C -0.137 175.421 175.900 -0.570 0.000 0.965 39 Y CA -0.461 57.395 58.100 -0.405 0.000 1.091 39 Y CB 1.612 39.998 38.460 -0.124 0.000 1.182 39 Y HN 0.278 nan 8.280 nan 0.000 0.450 40 Y N 2.984 123.082 120.300 -0.337 0.000 2.409 40 Y HA 0.671 5.221 4.550 -0.001 0.000 0.339 40 Y C -0.955 174.541 175.900 -0.673 0.000 1.033 40 Y CA -1.396 56.532 58.100 -0.286 0.000 1.094 40 Y CB 1.257 39.634 38.460 -0.138 0.000 1.210 40 Y HN 0.391 nan 8.280 nan 0.000 0.456 41 F N 0.430 120.483 119.950 0.172 0.000 2.569 41 F HA 0.653 5.179 4.527 -0.002 0.000 0.312 41 F C -0.281 175.414 175.800 -0.175 0.000 1.109 41 F CA -0.951 56.974 58.000 -0.125 0.000 0.919 41 F CB 2.401 41.317 39.000 -0.140 0.000 1.211 41 F HN 0.397 nan 8.300 nan 0.000 0.446 42 T N -1.565 112.812 114.554 -0.295 0.000 2.903 42 T HA 0.663 5.012 4.350 -0.002 0.000 0.299 42 T C -1.564 172.963 174.700 -0.289 0.000 1.093 42 T CA -0.800 61.264 62.100 -0.059 0.000 1.002 42 T CB 1.998 70.916 68.868 0.084 0.000 1.127 42 T HN 0.602 nan 8.240 nan 0.000 0.488 43 W N 0.231 121.613 121.300 0.136 0.000 3.127 43 W HA 0.499 5.158 4.660 -0.002 0.000 0.330 43 W C 0.808 177.339 176.519 0.020 0.000 1.187 43 W CA -0.179 57.206 57.345 0.067 0.000 1.198 43 W CB 1.791 31.292 29.460 0.068 0.000 1.408 43 W HN 1.404 nan 8.180 nan 0.000 0.529 44 G N 1.510 110.370 108.800 0.100 0.000 2.552 44 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.265 44 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.265 44 G C -1.513 173.264 174.900 -0.204 0.000 1.234 44 G CA -0.204 44.804 45.100 -0.153 0.000 0.944 44 G HN 0.550 nan 8.290 nan 0.000 0.568 45 Y N 0.103 120.494 120.300 0.152 0.000 2.429 45 Y HA 0.568 5.117 4.550 -0.001 0.000 0.342 45 Y C 1.320 177.329 175.900 0.182 0.000 1.004 45 Y CA -0.330 57.852 58.100 0.136 0.000 1.075 45 Y CB 2.059 40.565 38.460 0.077 0.000 1.214 45 Y HN 0.800 nan 8.280 nan 0.000 0.455 46 A N 0.921 123.957 122.820 0.360 0.000 1.975 46 A HA -0.028 4.291 4.320 -0.002 0.000 0.215 46 A C 0.182 177.981 177.584 0.358 0.000 1.170 46 A CA 1.210 53.404 52.037 0.263 0.000 0.656 46 A CB 0.087 19.170 19.000 0.138 0.000 0.821 46 A HN 0.662 nan 8.150 nan 0.000 0.449 47 D N -1.084 119.525 120.400 0.347 0.000 2.479 47 D HA 0.405 5.044 4.640 -0.002 0.000 0.246 47 D C 0.587 176.963 176.300 0.127 0.000 1.336 47 D CA -0.448 53.767 54.000 0.357 0.000 0.967 47 D CB 0.797 41.793 40.800 0.327 0.000 1.275 47 D HN 0.122 nan 8.370 nan 0.000 0.577 48 I N 2.254 122.890 120.570 0.111 0.000 2.202 48 I HA -0.200 3.969 4.170 -0.002 0.000 0.242 48 I C 2.463 178.438 176.117 -0.236 0.000 1.091 48 I CA 1.200 62.398 61.300 -0.171 0.000 1.368 48 I CB -0.070 37.786 38.000 -0.240 0.000 1.058 48 I HN 0.451 nan 8.210 nan 0.000 0.410 49 A N 0.813 123.565 122.820 -0.114 0.000 1.908 49 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 49 A C 2.200 179.706 177.584 -0.130 0.000 1.181 49 A CA 1.671 53.635 52.037 -0.122 0.000 0.627 49 A CB -0.405 18.530 19.000 -0.109 0.000 0.818 49 A HN 0.376 nan 8.150 nan 0.000 0.445 50 K N -0.916 119.421 120.400 -0.105 0.000 2.404 50 K HA 0.111 4.430 4.320 -0.002 0.000 0.194 50 K C -0.329 176.186 176.600 -0.141 0.000 1.023 50 K CA 0.179 56.418 56.287 -0.080 0.000 1.094 50 K CB 0.157 32.656 32.500 -0.002 0.000 0.841 50 K HN 0.410 nan 8.250 nan 0.000 0.523 51 K N 1.582 121.780 120.400 -0.335 0.000 3.077 51 K HA -0.230 4.089 4.320 -0.002 0.000 0.264 51 K C -0.351 176.157 176.600 -0.153 0.000 1.008 51 K CA 0.363 56.274 56.287 -0.627 0.000 0.740 51 K CB -1.351 30.889 32.500 -0.433 0.000 1.273 51 K HN 0.241 nan 8.250 nan 0.000 0.477 52 Q N 1.257 121.056 119.800 -0.001 0.000 2.307 52 Q HA 0.172 4.511 4.340 -0.002 0.000 0.259 52 Q C -2.221 173.984 176.000 0.342 0.000 0.998 52 Q CA -1.996 53.903 55.803 0.160 0.000 0.923 52 Q CB 0.913 29.733 28.738 0.136 0.000 1.196 52 Q HN 0.020 nan 8.270 nan 0.000 0.416 53 P HA -0.030 nan 4.420 nan 0.000 0.272 53 P C -0.680 176.747 177.300 0.212 0.000 1.230 53 P CA -0.268 63.000 63.100 0.280 0.000 0.788 53 P CB 0.783 32.583 31.700 0.166 0.000 0.949 54 V N 2.404 122.445 119.914 0.212 0.000 2.585 54 V HA 0.188 4.307 4.120 -0.002 0.000 0.296 54 V C 1.292 177.492 176.094 0.177 0.000 1.035 54 V CA 0.828 63.273 62.300 0.241 0.000 1.084 54 V CB 0.067 32.112 31.823 0.371 0.000 0.953 54 V HN 0.882 nan 8.190 nan 0.000 0.483 55 T N 1.972 116.619 114.554 0.155 0.000 2.742 55 T HA 0.326 4.675 4.350 -0.002 0.000 0.282 55 T C 0.494 175.237 174.700 0.072 0.000 1.025 55 T CA -0.779 61.370 62.100 0.082 0.000 1.020 55 T CB 1.736 70.626 68.868 0.037 0.000 1.317 55 T HN 0.338 nan 8.240 nan 0.000 0.538 56 Q N -0.033 119.753 119.800 -0.024 0.000 2.364 56 Q HA -0.023 4.316 4.340 -0.002 0.000 0.207 56 Q C 1.811 177.765 176.000 -0.077 0.000 0.970 56 Q CA 1.361 57.105 55.803 -0.099 0.000 0.888 56 Q CB -0.224 28.387 28.738 -0.212 0.000 0.951 56 Q HN 0.748 nan 8.270 nan 0.000 0.469 57 Q N -0.212 119.550 119.800 -0.062 0.000 2.356 57 Q HA 0.079 4.418 4.340 -0.002 0.000 0.205 57 Q C -0.034 175.945 176.000 -0.034 0.000 0.901 57 Q CA 0.057 55.794 55.803 -0.110 0.000 0.938 57 Q CB 0.566 29.230 28.738 -0.124 0.000 1.081 57 Q HN 0.144 nan 8.270 nan 0.000 0.517 58 T N 1.902 116.483 114.554 0.045 0.000 2.853 58 T HA 0.154 4.503 4.350 -0.002 0.000 0.298 58 T C -0.213 174.521 174.700 0.056 0.000 0.978 58 T CA 0.045 62.162 62.100 0.029 0.000 1.152 58 T CB 0.329 69.215 68.868 0.031 0.000 0.914 58 T HN 0.010 nan 8.240 nan 0.000 0.539 59 L N 4.409 125.619 121.223 -0.022 0.000 2.290 59 L HA 0.483 4.822 4.340 -0.002 0.000 0.284 59 L C -0.325 176.510 176.870 -0.058 0.000 1.078 59 L CA -0.051 54.787 54.840 -0.004 0.000 0.815 59 L CB 0.315 42.300 42.059 -0.125 0.000 1.162 59 L HN 0.533 nan 8.230 nan 0.000 0.435 60 F N 0.824 120.795 119.950 0.036 0.000 2.492 60 F HA 0.395 4.922 4.527 -0.000 0.000 0.327 60 F C 0.528 176.114 175.800 -0.358 0.000 1.079 60 F CA -0.868 57.122 58.000 -0.017 0.000 0.967 60 F CB 1.302 40.424 39.000 0.204 0.000 1.169 60 F HN 0.399 nan 8.300 nan 0.000 0.472 61 E N 2.928 122.646 120.200 -0.803 0.000 2.257 61 E HA 0.129 4.478 4.350 -0.002 0.000 0.278 61 E C 0.556 177.082 176.600 -0.124 0.000 1.049 61 E CA -0.025 56.055 56.400 -0.532 0.000 0.876 61 E CB 0.762 30.033 29.700 -0.716 0.000 1.035 61 E HN 0.623 nan 8.360 nan 0.000 0.419 62 L N 2.944 124.164 121.223 -0.005 0.000 2.313 62 L HA 0.019 4.358 4.340 -0.002 0.000 0.214 62 L C 1.484 178.450 176.870 0.160 0.000 1.119 62 L CA 0.593 55.499 54.840 0.110 0.000 0.809 62 L CB -0.874 41.248 42.059 0.105 0.000 0.933 62 L HN 0.910 nan 8.230 nan 0.000 0.449 63 G N 0.375 109.270 108.800 0.158 0.000 2.611 63 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.301 63 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.301 63 G C 0.840 175.888 174.900 0.246 0.000 1.233 63 G CA 0.405 45.639 45.100 0.223 0.000 0.993 63 G HN 0.209 nan 8.290 nan 0.000 0.553 64 S N -0.088 115.757 115.700 0.242 0.000 2.507 64 S HA 0.045 4.514 4.470 -0.002 0.000 0.235 64 S C 2.380 177.110 174.600 0.217 0.000 0.988 64 S CA 1.268 59.625 58.200 0.262 0.000 0.944 64 S CB -0.114 63.271 63.200 0.309 0.000 0.762 64 S HN 0.720 nan 8.310 nan 0.000 0.526 65 V N 1.659 121.689 119.914 0.193 0.000 2.720 65 V HA -0.146 3.973 4.120 -0.002 0.000 0.256 65 V C 2.141 178.347 176.094 0.188 0.000 1.082 65 V CA 1.492 63.888 62.300 0.160 0.000 1.101 65 V CB -0.846 31.095 31.823 0.197 0.000 0.693 65 V HN 0.458 nan 8.190 nan 0.000 0.479 66 S N -0.180 115.656 115.700 0.226 0.000 2.420 66 S HA -0.261 4.208 4.470 -0.002 0.000 0.237 66 S C 1.904 176.653 174.600 0.249 0.000 1.023 66 S CA 1.399 59.760 58.200 0.267 0.000 0.991 66 S CB -0.304 62.984 63.200 0.147 0.000 0.792 66 S HN 0.646 nan 8.310 nan 0.000 0.488 67 K N 0.864 121.365 120.400 0.168 0.000 2.209 67 K HA -0.101 4.218 4.320 -0.002 0.000 0.204 67 K C 2.497 179.116 176.600 0.032 0.000 1.048 67 K CA 1.574 57.941 56.287 0.132 0.000 0.940 67 K CB -0.480 32.122 32.500 0.170 0.000 0.729 67 K HN 0.643 nan 8.250 nan 0.000 0.451 68 T N -1.099 113.372 114.554 -0.139 0.000 2.821 68 T HA -0.112 4.237 4.350 -0.002 0.000 0.267 68 T C 1.764 176.412 174.700 -0.087 0.000 1.046 68 T CA 0.849 62.685 62.100 -0.439 0.000 1.139 68 T CB -0.397 67.829 68.868 -1.069 0.000 0.871 68 T HN 0.024 nan 8.240 nan 0.000 0.454 69 F N 2.233 122.171 119.950 -0.020 0.000 2.113 69 F HA 0.021 4.548 4.527 0.000 0.000 0.297 69 F C 3.053 178.874 175.800 0.035 0.000 1.103 69 F CA 1.461 59.411 58.000 -0.083 0.000 1.248 69 F CB -1.221 37.638 39.000 -0.236 0.000 0.999 69 F HN 0.135 nan 8.300 nan 0.000 0.475 70 T N -0.481 114.244 114.554 0.285 0.000 2.720 70 T HA -0.157 4.192 4.350 -0.002 0.000 0.268 70 T C 2.364 177.236 174.700 0.286 0.000 1.037 70 T CA 1.451 63.736 62.100 0.308 0.000 1.144 70 T CB -1.095 67.960 68.868 0.310 0.000 0.864 70 T HN 0.451 nan 8.240 nan 0.000 0.444 71 G N 0.885 109.823 108.800 0.230 0.000 2.418 71 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.217 71 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.217 71 G C 1.700 176.745 174.900 0.243 0.000 1.158 71 G CA 0.823 46.056 45.100 0.221 0.000 0.771 71 G HN 0.440 nan 8.290 nan 0.000 0.545 72 V N 0.514 120.577 119.914 0.248 0.000 2.379 72 V HA -0.080 4.039 4.120 -0.002 0.000 0.245 72 V C 2.660 178.861 176.094 0.179 0.000 1.044 72 V CA 1.460 63.919 62.300 0.265 0.000 1.036 72 V CB -0.291 31.788 31.823 0.427 0.000 0.664 72 V HN 0.343 nan 8.190 nan 0.000 0.453 73 L N 1.346 122.644 121.223 0.126 0.000 2.042 73 L HA -0.056 4.283 4.340 -0.002 0.000 0.210 73 L C 2.343 179.219 176.870 0.009 0.000 1.076 73 L CA 2.472 57.312 54.840 0.001 0.000 0.749 73 L CB -1.281 40.697 42.059 -0.135 0.000 0.893 73 L HN 0.277 nan 8.230 nan 0.000 0.432 74 G N -1.157 107.701 108.800 0.098 0.000 2.446 74 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.217 74 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.217 74 G C 1.535 176.535 174.900 0.167 0.000 1.168 74 G CA 0.613 45.797 45.100 0.141 0.000 0.771 74 G HN 0.599 nan 8.290 nan 0.000 0.551 75 G N 0.626 109.535 108.800 0.181 0.000 2.440 75 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.218 75 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.218 75 G C 1.452 176.406 174.900 0.090 0.000 1.154 75 G CA 1.417 46.603 45.100 0.144 0.000 0.767 75 G HN 0.515 nan 8.290 nan 0.000 0.552 76 D N 0.525 120.966 120.400 0.068 0.000 2.117 76 D HA 0.019 4.658 4.640 -0.002 0.000 0.197 76 D C 2.676 178.980 176.300 0.006 0.000 0.987 76 D CA 1.502 55.520 54.000 0.030 0.000 0.829 76 D CB -0.281 40.525 40.800 0.009 0.000 0.961 76 D HN 0.247 nan 8.370 nan 0.000 0.460 77 A N 0.016 122.829 122.820 -0.011 0.000 1.933 77 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 77 A C 2.317 179.900 177.584 -0.001 0.000 1.175 77 A CA 1.257 53.274 52.037 -0.033 0.000 0.628 77 A CB -0.804 18.143 19.000 -0.089 0.000 0.814 77 A HN 0.397 nan 8.150 nan 0.000 0.444 78 I N -0.142 120.447 120.570 0.031 0.000 2.179 78 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 78 I C 2.932 179.074 176.117 0.042 0.000 1.088 78 I CA 1.167 62.497 61.300 0.050 0.000 1.357 78 I CB -0.356 37.691 38.000 0.079 0.000 1.051 78 I HN 0.326 nan 8.210 nan 0.000 0.409 79 A N 0.673 123.516 122.820 0.038 0.000 1.972 79 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 79 A C 2.361 179.956 177.584 0.018 0.000 1.169 79 A CA 1.409 53.464 52.037 0.029 0.000 0.635 79 A CB -0.559 18.458 19.000 0.028 0.000 0.810 79 A HN 0.337 nan 8.150 nan 0.000 0.446 80 R N -1.548 118.958 120.500 0.011 0.000 2.235 80 R HA 0.105 4.444 4.340 -0.002 0.000 0.213 80 R C 1.328 177.634 176.300 0.010 0.000 1.059 80 R CA 0.582 56.684 56.100 0.003 0.000 0.997 80 R CB -0.207 30.087 30.300 -0.010 0.000 0.884 80 R HN 0.721 nan 8.270 nan 0.000 0.462 81 G N 0.960 109.773 108.800 0.021 0.000 2.147 81 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.244 81 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.244 81 G C 0.434 175.357 174.900 0.039 0.000 1.005 81 G CA 0.509 45.628 45.100 0.031 0.000 0.713 81 G HN 0.440 nan 8.290 nan 0.000 0.515 82 E N -0.702 119.517 120.200 0.032 0.000 2.170 82 E HA 0.265 4.614 4.350 -0.002 0.000 0.191 82 E C 1.493 178.149 176.600 0.093 0.000 0.981 82 E CA 1.095 57.521 56.400 0.043 0.000 0.830 82 E CB 0.246 29.947 29.700 0.002 0.000 0.775 82 E HN 0.910 nan 8.360 nan 0.000 0.470 83 I N -2.394 118.211 120.570 0.060 0.000 2.969 83 I HA 0.487 4.656 4.170 -0.002 0.000 0.307 83 I C -1.373 174.805 176.117 0.103 0.000 1.149 83 I CA -1.239 60.107 61.300 0.077 0.000 1.008 83 I CB 2.304 40.187 38.000 -0.195 0.000 1.232 83 I HN -0.345 nan 8.210 nan 0.000 0.435 84 K N 3.401 123.900 120.400 0.165 0.000 2.316 84 K HA 0.504 4.823 4.320 -0.002 0.000 0.251 84 K C 0.112 176.788 176.600 0.127 0.000 0.934 84 K CA -0.782 55.584 56.287 0.130 0.000 0.802 84 K CB 2.864 35.443 32.500 0.131 0.000 1.171 84 K HN 0.622 nan 8.250 nan 0.000 0.426 85 L N 1.029 122.304 121.223 0.087 0.000 2.275 85 L HA -0.169 4.170 4.340 -0.002 0.000 0.215 85 L C 2.029 178.927 176.870 0.046 0.000 1.119 85 L CA 1.262 56.132 54.840 0.050 0.000 0.790 85 L CB -0.327 41.715 42.059 -0.029 0.000 0.919 85 L HN 0.727 nan 8.230 nan 0.000 0.443 86 S N -2.511 113.230 115.700 0.068 0.000 2.522 86 S HA -0.026 4.443 4.470 -0.002 0.000 0.227 86 S C 0.623 175.290 174.600 0.113 0.000 0.986 86 S CA -0.125 58.115 58.200 0.067 0.000 0.929 86 S CB -0.360 62.877 63.200 0.062 0.000 0.769 86 S HN 0.231 nan 8.310 nan 0.000 0.529 87 D N 3.939 124.443 120.400 0.174 0.000 2.382 87 D HA 0.336 4.975 4.640 -0.002 0.000 0.245 87 D C -2.566 173.886 176.300 0.254 0.000 1.120 87 D CA -1.640 52.496 54.000 0.227 0.000 0.890 87 D CB 0.651 41.677 40.800 0.378 0.000 1.201 87 D HN 0.153 nan 8.370 nan 0.000 0.433 88 P HA 0.010 nan 4.420 nan 0.000 0.267 88 P C 0.806 178.271 177.300 0.276 0.000 1.200 88 P CA -0.013 63.218 63.100 0.218 0.000 0.772 88 P CB 0.525 32.314 31.700 0.149 0.000 0.855 89 T N 0.366 115.102 114.554 0.303 0.000 2.699 89 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 89 T C 1.667 176.496 174.700 0.215 0.000 1.036 89 T CA 2.301 64.571 62.100 0.285 0.000 1.147 89 T CB -0.743 68.289 68.868 0.272 0.000 0.862 89 T HN 0.548 nan 8.240 nan 0.000 0.446 90 T N 0.594 115.223 114.554 0.126 0.000 3.160 90 T HA 0.077 4.426 4.350 -0.002 0.000 0.257 90 T C 1.720 176.430 174.700 0.016 0.000 1.147 90 T CA 0.717 62.843 62.100 0.043 0.000 1.064 90 T CB -0.295 68.559 68.868 -0.023 0.000 0.949 90 T HN 0.394 nan 8.240 nan 0.000 0.526 91 K N -0.494 119.884 120.400 -0.037 0.000 2.097 91 K HA -0.086 4.233 4.320 -0.002 0.000 0.206 91 K C 1.029 177.411 176.600 -0.364 0.000 1.049 91 K CA 1.459 57.578 56.287 -0.279 0.000 0.933 91 K CB -0.118 32.069 32.500 -0.521 0.000 0.717 91 K HN 0.562 nan 8.250 nan 0.000 0.442 92 Y N -2.560 117.776 120.300 0.059 0.000 2.462 92 Y HA 0.092 4.641 4.550 -0.002 0.000 0.261 92 Y C 0.245 176.204 175.900 0.099 0.000 1.146 92 Y CA -0.513 57.611 58.100 0.040 0.000 1.283 92 Y CB 0.519 38.976 38.460 -0.006 0.000 1.090 92 Y HN 0.125 nan 8.280 nan 0.000 0.526 93 W N 2.394 123.694 121.300 -0.001 0.000 2.237 93 W HA 0.410 5.069 4.660 -0.002 0.000 0.289 93 W C -2.580 173.889 176.519 -0.084 0.000 0.988 93 W CA -3.785 53.520 57.345 -0.066 0.000 1.671 93 W CB 1.018 30.394 29.460 -0.140 0.000 1.746 93 W HN -0.112 nan 8.180 nan 0.000 0.380 94 P HA -0.207 nan 4.420 nan 0.000 0.218 94 P C 1.115 178.365 177.300 -0.083 0.000 1.148 94 P CA 2.031 65.137 63.100 0.011 0.000 0.822 94 P CB 0.388 32.106 31.700 0.030 0.000 0.784 95 E N -1.162 118.960 120.200 -0.131 0.000 2.418 95 E HA -0.077 4.272 4.350 -0.002 0.000 0.197 95 E C 0.461 176.793 176.600 -0.447 0.000 1.026 95 E CA 0.045 56.304 56.400 -0.236 0.000 0.862 95 E CB -0.371 29.236 29.700 -0.155 0.000 0.799 95 E HN 0.118 nan 8.360 nan 0.000 0.518 96 L N 1.878 122.697 121.223 -0.674 0.000 2.391 96 L HA 0.035 4.374 4.340 -0.002 0.000 0.249 96 L C 0.976 177.638 176.870 -0.347 0.000 1.308 96 L CA 0.515 54.914 54.840 -0.735 0.000 1.209 96 L CB -0.155 41.245 42.059 -1.098 0.000 1.401 96 L HN -0.064 nan 8.230 nan 0.000 0.416 97 T N -0.941 113.494 114.554 -0.200 0.000 3.060 97 T HA 0.359 4.708 4.350 -0.002 0.000 0.249 97 T C 0.931 175.642 174.700 0.019 0.000 1.079 97 T CA 0.201 62.260 62.100 -0.068 0.000 1.013 97 T CB -0.014 68.819 68.868 -0.058 0.000 0.975 97 T HN 0.506 nan 8.240 nan 0.000 0.518 98 A N 2.795 125.653 122.820 0.063 0.000 2.540 98 A HA 0.264 4.583 4.320 -0.002 0.000 0.239 98 A C 1.700 179.399 177.584 0.191 0.000 1.061 98 A CA -0.041 52.083 52.037 0.146 0.000 0.758 98 A CB 0.258 19.394 19.000 0.228 0.000 0.991 98 A HN 0.648 nan 8.150 nan 0.000 0.502 99 K N 1.986 122.445 120.400 0.097 0.000 2.044 99 K HA -0.276 4.043 4.320 -0.002 0.000 0.210 99 K C 1.597 178.237 176.600 0.067 0.000 1.049 99 K CA 1.650 57.978 56.287 0.068 0.000 0.927 99 K CB -0.292 32.219 32.500 0.018 0.000 0.713 99 K HN 0.822 nan 8.250 nan 0.000 0.443 100 Q N 0.705 120.505 119.800 0.000 0.000 2.368 100 Q HA -0.185 4.154 4.340 -0.002 0.000 0.210 100 Q C 1.009 176.928 176.000 -0.135 0.000 0.982 100 Q CA 1.482 57.197 55.803 -0.147 0.000 0.884 100 Q CB -0.570 27.962 28.738 -0.344 0.000 0.933 100 Q HN 0.636 nan 8.270 nan 0.000 0.460 101 W N 1.677 123.026 121.300 0.081 0.000 3.180 101 W HA 0.155 4.814 4.660 -0.002 0.000 0.254 101 W C 0.450 177.034 176.519 0.108 0.000 1.318 101 W CA -0.412 57.012 57.345 0.132 0.000 1.608 101 W CB 0.038 29.564 29.460 0.111 0.000 1.124 101 W HN 0.094 nan 8.180 nan 0.000 0.694 102 N N 0.768 119.606 118.700 0.230 0.000 2.416 102 N HA 0.278 5.017 4.740 -0.002 0.000 0.265 102 N C 0.912 176.510 175.510 0.147 0.000 1.195 102 N CA 1.579 54.729 53.050 0.166 0.000 0.943 102 N CB 0.579 39.129 38.487 0.106 0.000 1.115 102 N HN 0.215 nan 8.380 nan 0.000 0.481 103 G N 3.047 111.957 108.800 0.185 0.000 2.179 103 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.220 103 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.220 103 G C 0.029 175.097 174.900 0.279 0.000 0.990 103 G CA -0.128 45.088 45.100 0.193 0.000 0.646 103 G HN 0.548 nan 8.290 nan 0.000 0.517 104 I N 3.015 123.780 120.570 0.326 0.000 2.304 104 I HA 0.436 4.605 4.170 -0.002 0.000 0.291 104 I C 1.032 177.444 176.117 0.492 0.000 1.018 104 I CA -0.040 61.532 61.300 0.452 0.000 1.260 104 I CB 1.320 39.562 38.000 0.403 0.000 1.390 104 I HN 0.278 nan 8.210 nan 0.000 0.475 105 T N 2.816 117.685 114.554 0.525 0.000 2.937 105 T HA 0.473 4.822 4.350 -0.002 0.000 0.283 105 T C 1.205 176.031 174.700 0.209 0.000 1.012 105 T CA -0.873 61.382 62.100 0.258 0.000 0.997 105 T CB 1.496 70.399 68.868 0.057 0.000 1.136 105 T HN 0.408 nan 8.240 nan 0.000 0.551 106 L N 0.297 121.626 121.223 0.177 0.000 2.079 106 L HA -0.033 4.306 4.340 -0.002 0.000 0.210 106 L C 2.561 179.425 176.870 -0.009 0.000 1.081 106 L CA 0.942 55.889 54.840 0.178 0.000 0.752 106 L CB -0.798 41.388 42.059 0.212 0.000 0.896 106 L HN 0.608 nan 8.230 nan 0.000 0.433 107 L N -0.225 120.936 121.223 -0.105 0.000 2.013 107 L HA -0.278 4.061 4.340 -0.002 0.000 0.212 107 L C 2.407 179.206 176.870 -0.118 0.000 1.073 107 L CA 2.011 56.719 54.840 -0.220 0.000 0.753 107 L CB -0.647 41.285 42.059 -0.211 0.000 0.890 107 L HN 0.241 nan 8.230 nan 0.000 0.432 108 H N -1.100 118.030 119.070 0.100 0.000 2.319 108 H HA -0.157 4.397 4.556 -0.002 0.000 0.299 108 H C 2.248 177.575 175.328 -0.001 0.000 1.092 108 H CA 1.746 57.848 56.048 0.091 0.000 1.302 108 H CB -0.202 29.647 29.762 0.144 0.000 1.373 108 H HN 0.322 nan 8.280 nan 0.000 0.497 109 L N 0.129 121.434 121.223 0.137 0.000 2.017 109 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 109 L C 2.813 179.593 176.870 -0.151 0.000 1.073 109 L CA 0.899 55.783 54.840 0.073 0.000 0.745 109 L CB -0.506 41.662 42.059 0.181 0.000 0.894 109 L HN 0.356 nan 8.230 nan 0.000 0.432 110 A N -0.390 122.164 122.820 -0.443 0.000 2.015 110 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 110 A C 2.050 179.199 177.584 -0.726 0.000 1.163 110 A CA 1.975 53.496 52.037 -0.860 0.000 0.646 110 A CB -0.626 17.431 19.000 -1.570 0.000 0.806 110 A HN 0.527 nan 8.150 nan 0.000 0.448 111 T N -6.614 107.622 114.554 -0.530 0.000 3.132 111 T HA 0.333 4.682 4.350 -0.002 0.000 0.274 111 T C 0.178 174.625 174.700 -0.421 0.000 1.011 111 T CA 0.173 61.986 62.100 -0.479 0.000 0.899 111 T CB -0.505 68.381 68.868 0.030 0.000 1.089 111 T HN 0.665 nan 8.240 nan 0.000 0.543 112 Y N 0.916 121.193 120.300 -0.038 0.000 4.272 112 Y HA -0.252 4.296 4.550 -0.003 0.000 0.232 112 Y C 1.196 177.058 175.900 -0.064 0.000 1.149 112 Y CA 0.538 58.617 58.100 -0.034 0.000 1.961 112 Y CB -3.147 35.306 38.460 -0.012 0.000 1.611 112 Y HN 0.613 nan 8.280 nan 0.000 0.682 113 T N -4.460 110.085 114.554 -0.015 0.000 3.215 113 T HA 0.684 5.033 4.350 -0.002 0.000 0.271 113 T C 1.470 176.143 174.700 -0.044 0.000 1.012 113 T CA 0.179 62.197 62.100 -0.136 0.000 0.899 113 T CB 0.555 69.107 68.868 -0.526 0.000 1.089 113 T HN 0.494 nan 8.240 nan 0.000 0.552 114 A N 1.381 124.247 122.820 0.076 0.000 2.121 114 A HA 0.542 4.861 4.320 -0.002 0.000 0.218 114 A C 1.907 179.587 177.584 0.161 0.000 1.154 114 A CA 0.684 52.773 52.037 0.087 0.000 0.679 114 A CB -0.877 18.181 19.000 0.097 0.000 0.795 114 A HN 1.518 nan 8.150 nan 0.000 0.458 115 G N -3.082 105.869 108.800 0.252 0.000 2.247 115 G HA2 0.401 4.360 3.960 -0.002 0.000 0.111 115 G HA3 0.401 4.360 3.960 -0.002 0.000 0.111 115 G C 0.972 176.167 174.900 0.491 0.000 1.045 115 G CA 0.318 45.648 45.100 0.384 0.000 0.715 115 G HN 2.023 nan 8.290 nan 0.000 0.485 116 G N -0.915 108.208 108.800 0.539 0.000 2.173 116 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.174 116 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.174 116 G C 0.371 175.535 174.900 0.440 0.000 1.025 116 G CA -0.047 45.316 45.100 0.438 0.000 0.706 116 G HN 1.247 nan 8.290 nan 0.000 0.499 117 L N 1.718 123.080 121.223 0.232 0.000 2.490 117 L HA 0.273 4.612 4.340 -0.002 0.000 0.274 117 L C -0.917 176.018 176.870 0.108 0.000 1.201 117 L CA -1.295 53.486 54.840 -0.097 0.000 0.869 117 L CB 0.461 42.372 42.059 -0.247 0.000 1.123 117 L HN 0.109 nan 8.230 nan 0.000 0.484 118 P HA -0.007 nan 4.420 nan 0.000 0.274 118 P C 0.540 177.900 177.300 0.100 0.000 1.231 118 P CA -0.570 62.622 63.100 0.154 0.000 0.790 118 P CB 1.129 32.944 31.700 0.191 0.000 0.951 119 L N 1.565 122.841 121.223 0.088 0.000 2.021 119 L HA -0.177 4.162 4.340 -0.002 0.000 0.215 119 L C 0.883 177.774 176.870 0.037 0.000 1.074 119 L CA 2.120 56.996 54.840 0.061 0.000 0.760 119 L CB -0.735 41.373 42.059 0.081 0.000 0.889 119 L HN 0.459 nan 8.230 nan 0.000 0.433 120 Q N -1.134 118.682 119.800 0.026 0.000 2.365 120 Q HA 0.456 4.795 4.340 -0.002 0.000 0.269 120 Q C -0.939 175.015 176.000 -0.077 0.000 1.061 120 Q CA -0.994 54.804 55.803 -0.009 0.000 0.816 120 Q CB 2.591 31.317 28.738 -0.020 0.000 1.325 120 Q HN -0.055 nan 8.270 nan 0.000 0.446 121 V N 3.627 123.461 119.914 -0.134 0.000 2.585 121 V HA 0.100 4.219 4.120 -0.002 0.000 0.296 121 V C -2.032 173.874 176.094 -0.313 0.000 1.035 121 V CA -1.172 60.900 62.300 -0.380 0.000 1.084 121 V CB 0.169 31.803 31.823 -0.315 0.000 0.953 121 V HN 0.665 nan 8.190 nan 0.000 0.483 122 P HA 0.027 nan 4.420 nan 0.000 0.265 122 P C 0.345 177.561 177.300 -0.139 0.000 1.187 122 P CA -0.009 62.967 63.100 -0.206 0.000 0.766 122 P CB 0.426 32.017 31.700 -0.182 0.000 0.820 123 D N 2.222 122.581 120.400 -0.068 0.000 2.149 123 D HA -0.194 4.445 4.640 -0.002 0.000 0.194 123 D C 1.121 177.403 176.300 -0.030 0.000 1.001 123 D CA 1.652 55.631 54.000 -0.035 0.000 0.849 123 D CB -0.325 40.468 40.800 -0.013 0.000 0.939 123 D HN 0.510 nan 8.370 nan 0.000 0.449 124 E N -0.008 120.174 120.200 -0.031 0.000 2.435 124 E HA 0.053 4.402 4.350 -0.002 0.000 0.195 124 E C 0.152 176.742 176.600 -0.016 0.000 1.029 124 E CA -0.074 56.319 56.400 -0.013 0.000 0.865 124 E CB 0.329 30.029 29.700 0.001 0.000 0.833 124 E HN 0.051 nan 8.360 nan 0.000 0.510 125 V N 1.868 121.751 119.914 -0.050 0.000 2.470 125 V HA 0.035 4.154 4.120 -0.002 0.000 0.276 125 V C 0.939 177.017 176.094 -0.027 0.000 1.040 125 V CA 0.561 62.833 62.300 -0.048 0.000 1.008 125 V CB 1.105 32.845 31.823 -0.139 0.000 0.990 125 V HN 0.167 nan 8.190 nan 0.000 0.477 126 K N 2.236 122.637 120.400 0.002 0.000 2.494 126 K HA 0.172 4.491 4.320 -0.002 0.000 0.201 126 K C 0.906 177.514 176.600 0.013 0.000 1.338 126 K CA 0.299 56.588 56.287 0.004 0.000 0.935 126 K CB 0.498 33.004 32.500 0.009 0.000 1.514 126 K HN 0.681 nan 8.250 nan 0.000 0.490 127 S N 0.248 115.966 115.700 0.030 0.000 2.669 127 S HA 0.198 4.667 4.470 -0.002 0.000 0.270 127 S C 1.083 175.720 174.600 0.062 0.000 1.225 127 S CA -0.523 57.699 58.200 0.037 0.000 0.991 127 S CB 1.697 64.923 63.200 0.042 0.000 0.987 127 S HN 0.052 nan 8.310 nan 0.000 0.552 128 S N 1.159 116.893 115.700 0.057 0.000 2.383 128 S HA -0.100 4.369 4.470 -0.002 0.000 0.229 128 S C 2.126 176.833 174.600 0.179 0.000 1.030 128 S CA 1.626 59.880 58.200 0.089 0.000 1.002 128 S CB -0.722 62.509 63.200 0.052 0.000 0.829 128 S HN 0.734 nan 8.310 nan 0.000 0.467 129 S N 1.523 117.305 115.700 0.138 0.000 2.368 129 S HA -0.111 4.358 4.470 -0.002 0.000 0.224 129 S C 1.549 176.242 174.600 0.155 0.000 1.029 129 S CA 1.140 59.426 58.200 0.143 0.000 0.988 129 S CB -0.475 62.782 63.200 0.095 0.000 0.838 129 S HN 0.467 nan 8.310 nan 0.000 0.462 130 D N 1.586 122.064 120.400 0.131 0.000 2.123 130 D HA -0.065 4.574 4.640 -0.002 0.000 0.196 130 D C 1.897 178.317 176.300 0.200 0.000 0.992 130 D CA 0.838 54.916 54.000 0.131 0.000 0.833 130 D CB -0.413 40.436 40.800 0.082 0.000 0.954 130 D HN 0.298 nan 8.370 nan 0.000 0.455 131 L N 0.083 121.455 121.223 0.248 0.000 2.056 131 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 131 L C 2.412 179.656 176.870 0.623 0.000 1.078 131 L CA 0.416 55.501 54.840 0.408 0.000 0.749 131 L CB -0.327 41.967 42.059 0.391 0.000 0.901 131 L HN 0.062 nan 8.230 nan 0.000 0.433 132 L N -0.056 121.499 121.223 0.554 0.000 2.012 132 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 132 L C 2.732 179.701 176.870 0.165 0.000 1.073 132 L CA 1.770 56.805 54.840 0.325 0.000 0.748 132 L CB -0.503 41.689 42.059 0.221 0.000 0.891 132 L HN 0.109 nan 8.230 nan 0.000 0.431 133 R N -1.520 119.090 120.500 0.183 0.000 2.081 133 R HA -0.204 4.135 4.340 -0.002 0.000 0.235 133 R C 2.274 178.674 176.300 0.167 0.000 1.131 133 R CA 1.766 57.949 56.100 0.138 0.000 0.960 133 R CB -0.834 29.542 30.300 0.128 0.000 0.856 133 R HN 0.409 nan 8.270 nan 0.000 0.436 134 F N 0.823 120.814 119.950 0.069 0.000 2.069 134 F HA -0.262 4.263 4.527 -0.002 0.000 0.298 134 F C 1.787 177.623 175.800 0.060 0.000 1.113 134 F CA 1.464 59.459 58.000 -0.009 0.000 1.214 134 F CB -0.519 38.377 39.000 -0.173 0.000 0.978 134 F HN -0.080 nan 8.300 nan 0.000 0.474 135 Y N 0.410 120.755 120.300 0.074 0.000 2.242 135 Y HA -0.161 4.387 4.550 -0.002 0.000 0.291 135 Y C 2.618 178.714 175.900 0.328 0.000 1.137 135 Y CA 1.409 59.602 58.100 0.154 0.000 1.181 135 Y CB -0.912 37.656 38.460 0.179 0.000 0.989 135 Y HN 0.139 nan 8.280 nan 0.000 0.527 136 Q N 0.158 120.092 119.800 0.224 0.000 2.170 136 Q HA -0.171 4.168 4.340 -0.002 0.000 0.203 136 Q C 1.363 177.466 176.000 0.173 0.000 0.976 136 Q CA 1.497 57.408 55.803 0.179 0.000 0.858 136 Q CB -0.510 28.242 28.738 0.024 0.000 0.907 136 Q HN 0.681 nan 8.270 nan 0.000 0.433 137 N N -0.909 117.849 118.700 0.096 0.000 2.424 137 N HA -0.055 4.684 4.740 -0.002 0.000 0.178 137 N C 0.051 175.556 175.510 -0.008 0.000 1.060 137 N CA -0.358 52.710 53.050 0.030 0.000 0.901 137 N CB 0.108 38.609 38.487 0.022 0.000 0.979 137 N HN 0.169 nan 8.380 nan 0.000 0.451 138 W N 2.965 124.131 121.300 -0.222 0.000 2.251 138 W HA 0.067 4.726 4.660 -0.002 0.000 0.327 138 W C -0.597 175.783 176.519 -0.232 0.000 1.361 138 W CA 0.008 57.174 57.345 -0.298 0.000 1.234 138 W CB 0.551 29.751 29.460 -0.433 0.000 1.212 138 W HN -0.066 nan 8.180 nan 0.000 0.557 139 Q N 8.365 127.550 119.800 -1.026 0.000 2.333 139 Q HA 0.311 4.650 4.340 -0.002 0.000 0.268 139 Q C -2.086 173.005 176.000 -1.515 0.000 1.007 139 Q CA -2.082 53.052 55.803 -1.115 0.000 0.810 139 Q CB 1.406 29.802 28.738 -0.570 0.000 1.264 139 Q HN 0.389 nan 8.270 nan 0.000 0.452 140 P HA 0.060 nan 4.420 nan 0.000 0.268 140 P C -0.129 176.774 177.300 -0.662 0.000 1.205 140 P CA 0.098 62.543 63.100 -1.093 0.000 0.771 140 P CB 0.916 32.160 31.700 -0.760 0.000 0.858 141 A N 3.068 125.498 122.820 -0.649 0.000 2.021 141 A HA 0.075 4.394 4.320 -0.002 0.000 0.216 141 A C 0.431 177.413 177.584 -1.003 0.000 1.163 141 A CA 0.697 52.136 52.037 -0.997 0.000 0.676 141 A CB -0.222 17.778 19.000 -1.667 0.000 0.818 141 A HN 0.592 nan 8.150 nan 0.000 0.453 142 W N -2.579 118.671 121.300 -0.083 0.000 3.062 142 W HA 0.651 5.312 4.660 0.001 0.000 0.336 142 W C 0.040 176.504 176.519 -0.092 0.000 1.224 142 W CA -1.349 55.952 57.345 -0.072 0.000 1.159 142 W CB 0.957 30.389 29.460 -0.046 0.000 1.454 142 W HN 0.152 nan 8.180 nan 0.000 0.569 143 A N 2.656 125.567 122.820 0.151 0.000 2.466 143 A HA 0.450 4.769 4.320 -0.002 0.000 0.238 143 A C -2.194 175.398 177.584 0.013 0.000 1.074 143 A CA -0.634 51.430 52.037 0.046 0.000 0.774 143 A CB -0.807 18.220 19.000 0.044 0.000 1.015 143 A HN 0.151 nan 8.150 nan 0.000 0.498 144 P HA 0.322 nan 4.420 nan 0.000 0.271 144 P C 0.780 177.918 177.300 -0.270 0.000 1.218 144 P CA 1.462 64.387 63.100 -0.291 0.000 0.780 144 P CB 0.613 32.063 31.700 -0.417 0.000 0.901 145 G N 1.540 110.127 108.800 -0.354 0.000 2.176 145 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.252 145 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.252 145 G C 0.621 175.490 174.900 -0.052 0.000 1.024 145 G CA 0.726 45.804 45.100 -0.037 0.000 0.755 145 G HN 0.694 nan 8.290 nan 0.000 0.507 146 T N -4.995 109.479 114.554 -0.134 0.000 2.989 146 T HA 0.426 4.775 4.350 -0.002 0.000 0.250 146 T C 0.531 175.102 174.700 -0.215 0.000 0.981 146 T CA 0.711 62.752 62.100 -0.098 0.000 0.980 146 T CB 0.643 69.490 68.868 -0.035 0.000 1.133 146 T HN 0.281 nan 8.240 nan 0.000 0.489 147 Q N 1.103 120.736 119.800 -0.279 0.000 2.323 147 Q HA 0.460 4.799 4.340 -0.002 0.000 0.271 147 Q C -1.329 174.500 176.000 -0.285 0.000 1.048 147 Q CA -0.463 55.106 55.803 -0.390 0.000 0.792 147 Q CB 3.136 31.396 28.738 -0.796 0.000 1.280 147 Q HN 0.371 nan 8.270 nan 0.000 0.441 148 R N 2.540 122.895 120.500 -0.241 0.000 2.221 148 R HA 0.473 4.812 4.340 -0.002 0.000 0.327 148 R C -1.149 175.138 176.300 -0.023 0.000 1.033 148 R CA -0.536 55.502 56.100 -0.103 0.000 0.887 148 R CB 0.415 30.684 30.300 -0.052 0.000 1.057 148 R HN 0.432 nan 8.270 nan 0.000 0.455 149 L N 6.228 127.505 121.223 0.090 0.000 2.427 149 L HA 0.249 4.588 4.340 -0.002 0.000 0.264 149 L C -1.375 175.547 176.870 0.087 0.000 0.989 149 L CA -0.739 54.176 54.840 0.125 0.000 0.865 149 L CB 0.952 43.162 42.059 0.251 0.000 1.209 149 L HN 0.595 nan 8.230 nan 0.000 0.430 150 Y N 4.700 124.883 120.300 -0.195 0.000 2.881 150 Y HA 0.335 4.884 4.550 -0.002 0.000 0.335 150 Y C 0.093 175.822 175.900 -0.284 0.000 1.263 150 Y CA 1.028 58.789 58.100 -0.565 0.000 1.572 150 Y CB 0.401 38.589 38.460 -0.453 0.000 1.237 150 Y HN 0.811 nan 8.280 nan 0.000 0.568 151 A N 5.734 128.155 122.820 -0.665 0.000 2.491 151 A HA 0.289 4.608 4.320 -0.002 0.000 0.293 151 A C -0.014 177.471 177.584 -0.165 0.000 1.047 151 A CA -0.906 51.003 52.037 -0.214 0.000 0.735 151 A CB 0.783 19.799 19.000 0.025 0.000 1.281 151 A HN 0.789 nan 8.150 nan 0.000 0.398 152 N N 1.251 119.894 118.700 -0.095 0.000 2.166 152 N HA -0.160 4.579 4.740 -0.002 0.000 0.186 152 N C 2.041 177.601 175.510 0.084 0.000 1.019 152 N CA 2.002 55.068 53.050 0.026 0.000 0.856 152 N CB -0.150 38.408 38.487 0.119 0.000 0.993 152 N HN 0.851 nan 8.380 nan 0.000 0.426 153 S N -0.925 114.837 115.700 0.104 0.000 2.474 153 S HA 0.013 4.482 4.470 -0.002 0.000 0.235 153 S C 2.032 176.793 174.600 0.269 0.000 0.997 153 S CA 1.019 59.343 58.200 0.208 0.000 0.949 153 S CB -0.069 63.257 63.200 0.209 0.000 0.766 153 S HN 0.207 nan 8.310 nan 0.000 0.517 154 S N 1.229 117.036 115.700 0.177 0.000 2.324 154 S HA 0.244 4.713 4.470 -0.002 0.000 0.210 154 S C 1.646 176.326 174.600 0.133 0.000 1.027 154 S CA 0.488 58.786 58.200 0.163 0.000 0.945 154 S CB -0.572 62.740 63.200 0.186 0.000 0.908 154 S HN 0.556 nan 8.310 nan 0.000 0.496 155 I N 1.302 121.948 120.570 0.126 0.000 2.493 155 I HA -0.019 4.150 4.170 -0.002 0.000 0.254 155 I C 2.122 178.304 176.117 0.108 0.000 1.160 155 I CA 1.218 62.581 61.300 0.106 0.000 1.445 155 I CB -0.601 37.449 38.000 0.083 0.000 1.086 155 I HN 0.479 nan 8.210 nan 0.000 0.433 156 G N 0.976 109.805 108.800 0.049 0.000 2.446 156 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.217 156 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.217 156 G C 1.538 176.376 174.900 -0.103 0.000 1.168 156 G CA 0.949 46.013 45.100 -0.061 0.000 0.771 156 G HN 0.386 nan 8.290 nan 0.000 0.551 157 L N -0.234 120.977 121.223 -0.019 0.000 2.056 157 L HA 0.131 4.470 4.340 -0.002 0.000 0.207 157 L C 2.437 179.239 176.870 -0.113 0.000 1.078 157 L CA 1.500 56.261 54.840 -0.131 0.000 0.749 157 L CB -0.774 41.151 42.059 -0.224 0.000 0.901 157 L HN 0.234 nan 8.230 nan 0.000 0.433 158 F N 0.458 120.328 119.950 -0.133 0.000 2.091 158 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 158 F C 2.183 177.903 175.800 -0.133 0.000 1.103 158 F CA 1.942 59.866 58.000 -0.126 0.000 1.228 158 F CB -1.078 37.861 39.000 -0.102 0.000 0.984 158 F HN 0.123 nan 8.300 nan 0.000 0.477 159 G N -0.381 108.255 108.800 -0.273 0.000 2.446 159 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.217 159 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.217 159 G C 1.828 176.558 174.900 -0.284 0.000 1.168 159 G CA 1.007 45.929 45.100 -0.297 0.000 0.771 159 G HN 0.679 nan 8.290 nan 0.000 0.551 160 A N 0.427 123.029 122.820 -0.365 0.000 1.902 160 A HA 0.105 4.424 4.320 -0.002 0.000 0.217 160 A C 2.428 179.827 177.584 -0.309 0.000 1.181 160 A CA 1.323 53.166 52.037 -0.323 0.000 0.623 160 A CB -0.339 18.433 19.000 -0.380 0.000 0.818 160 A HN 0.366 nan 8.150 nan 0.000 0.443 161 L N -1.161 119.847 121.223 -0.358 0.000 2.179 161 L HA -0.046 4.293 4.340 -0.002 0.000 0.208 161 L C 2.995 179.621 176.870 -0.406 0.000 1.096 161 L CA 0.740 55.380 54.840 -0.333 0.000 0.779 161 L CB -0.537 41.363 42.059 -0.265 0.000 0.922 161 L HN 0.405 nan 8.230 nan 0.000 0.443 162 A N 0.403 122.893 122.820 -0.550 0.000 1.978 162 A HA -0.149 4.170 4.320 -0.002 0.000 0.220 162 A C 2.162 179.544 177.584 -0.336 0.000 1.170 162 A CA 1.891 53.578 52.037 -0.583 0.000 0.636 162 A CB -0.705 17.785 19.000 -0.851 0.000 0.810 162 A HN 0.349 nan 8.150 nan 0.000 0.448 163 V N -3.488 116.285 119.914 -0.236 0.000 3.608 163 V HA 0.085 4.204 4.120 -0.002 0.000 0.269 163 V C 1.706 177.730 176.094 -0.117 0.000 1.245 163 V CA 1.287 63.493 62.300 -0.156 0.000 1.138 163 V CB -0.483 31.272 31.823 -0.114 0.000 0.841 163 V HN 0.410 nan 8.190 nan 0.000 0.451 164 K N 1.216 121.547 120.400 -0.115 0.000 2.032 164 K HA -0.052 4.267 4.320 -0.002 0.000 0.209 164 K C 0.027 176.621 176.600 -0.010 0.000 1.048 164 K CA 2.091 58.343 56.287 -0.058 0.000 0.927 164 K CB -1.321 31.157 32.500 -0.036 0.000 0.712 164 K HN 0.480 nan 8.250 nan 0.000 0.441 165 P HA -0.163 nan 4.420 nan 0.000 0.218 165 P C 1.328 178.625 177.300 -0.005 0.000 1.148 165 P CA 1.426 64.549 63.100 0.038 0.000 0.822 165 P CB 0.001 31.748 31.700 0.079 0.000 0.784 166 S N -1.367 114.312 115.700 -0.036 0.000 2.423 166 S HA 0.019 4.488 4.470 -0.002 0.000 0.231 166 S C 1.924 176.496 174.600 -0.046 0.000 1.014 166 S CA 1.271 59.441 58.200 -0.049 0.000 0.965 166 S CB -1.453 61.699 63.200 -0.079 0.000 0.785 166 S HN 0.304 nan 8.310 nan 0.000 0.495 167 G N 0.556 109.329 108.800 -0.044 0.000 2.199 167 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.254 167 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.254 167 G C -0.006 174.862 174.900 -0.052 0.000 0.982 167 G CA 0.358 45.433 45.100 -0.041 0.000 0.632 167 G HN 0.576 nan 8.290 nan 0.000 0.529 168 L N 1.875 123.057 121.223 -0.069 0.000 2.399 168 L HA 0.570 4.909 4.340 -0.002 0.000 0.266 168 L C 1.504 178.327 176.870 -0.078 0.000 1.114 168 L CA -0.203 54.588 54.840 -0.081 0.000 0.804 168 L CB 1.322 43.314 42.059 -0.112 0.000 1.146 168 L HN 0.410 nan 8.230 nan 0.000 0.451 169 S N 0.609 116.268 115.700 -0.069 0.000 2.584 169 S HA 0.035 4.504 4.470 -0.002 0.000 0.270 169 S C 0.858 175.427 174.600 -0.052 0.000 1.346 169 S CA -0.409 57.765 58.200 -0.044 0.000 1.018 169 S CB 0.493 63.674 63.200 -0.031 0.000 0.899 169 S HN 0.547 nan 8.310 nan 0.000 0.542 170 F N 1.401 121.260 119.950 -0.153 0.000 2.091 170 F HA -0.129 4.396 4.527 -0.002 0.000 0.299 170 F C 2.499 178.188 175.800 -0.186 0.000 1.103 170 F CA 2.326 60.218 58.000 -0.179 0.000 1.228 170 F CB -0.531 38.361 39.000 -0.181 0.000 0.984 170 F HN 0.960 nan 8.300 nan 0.000 0.477 171 E N -0.170 120.000 120.200 -0.051 0.000 2.049 171 E HA -0.366 3.983 4.350 -0.002 0.000 0.198 171 E C 2.312 178.761 176.600 -0.253 0.000 1.007 171 E CA 1.820 58.138 56.400 -0.137 0.000 0.809 171 E CB -0.463 29.237 29.700 0.000 0.000 0.749 171 E HN 0.652 nan 8.360 nan 0.000 0.450 172 Q N -0.254 119.438 119.800 -0.179 0.000 2.124 172 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 172 Q C 2.011 177.854 176.000 -0.261 0.000 0.977 172 Q CA 1.500 57.196 55.803 -0.179 0.000 0.850 172 Q CB -0.213 28.459 28.738 -0.111 0.000 0.901 172 Q HN 0.382 nan 8.270 nan 0.000 0.429 173 A N 0.454 123.085 122.820 -0.315 0.000 1.877 173 A HA -0.223 4.096 4.320 -0.002 0.000 0.216 173 A C 2.015 179.302 177.584 -0.495 0.000 1.186 173 A CA 1.702 53.523 52.037 -0.360 0.000 0.620 173 A CB -0.621 18.162 19.000 -0.362 0.000 0.822 173 A HN 0.542 nan 8.150 nan 0.000 0.443 174 M N -0.356 118.806 119.600 -0.729 0.000 2.117 174 M HA -0.163 4.316 4.480 -0.002 0.000 0.262 174 M C 2.230 177.918 176.300 -1.019 0.000 1.065 174 M CA 2.288 57.014 55.300 -0.956 0.000 1.114 174 M CB -0.568 31.311 32.600 -1.201 0.000 1.361 174 M HN 0.597 nan 8.290 nan 0.000 0.408 175 Q N -1.050 118.302 119.800 -0.746 0.000 2.050 175 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 175 Q C 1.661 177.478 176.000 -0.305 0.000 0.980 175 Q CA 2.428 57.944 55.803 -0.478 0.000 0.840 175 Q CB -0.203 28.372 28.738 -0.271 0.000 0.898 175 Q HN 0.720 nan 8.270 nan 0.000 0.424 176 T N -2.600 111.794 114.554 -0.267 0.000 3.014 176 T HA 0.071 4.420 4.350 -0.002 0.000 0.263 176 T C 1.631 176.238 174.700 -0.156 0.000 1.078 176 T CA 0.503 62.498 62.100 -0.175 0.000 1.135 176 T CB 0.017 68.800 68.868 -0.142 0.000 0.895 176 T HN 0.249 nan 8.240 nan 0.000 0.480 177 R N -0.107 120.270 120.500 -0.204 0.000 2.254 177 R HA 0.392 4.731 4.340 -0.002 0.000 0.193 177 R C 1.568 177.801 176.300 -0.112 0.000 0.929 177 R CA 0.228 56.239 56.100 -0.148 0.000 1.038 177 R CB 0.448 30.651 30.300 -0.161 0.000 1.009 177 R HN 0.282 nan 8.270 nan 0.000 0.512 178 V N -0.752 119.056 119.914 -0.176 0.000 3.134 178 V HA 0.028 4.147 4.120 -0.002 0.000 0.222 178 V C 1.448 177.596 176.094 0.089 0.000 1.247 178 V CA 0.533 62.807 62.300 -0.044 0.000 1.281 178 V CB -0.327 31.443 31.823 -0.088 0.000 1.169 178 V HN -0.031 nan 8.190 nan 0.000 0.512 179 F N 1.479 121.355 119.950 -0.123 0.000 2.075 179 F HA -0.154 4.371 4.527 -0.002 0.000 0.297 179 F C 2.631 178.346 175.800 -0.141 0.000 1.113 179 F CA 1.526 59.422 58.000 -0.174 0.000 1.218 179 F CB -1.271 37.519 39.000 -0.350 0.000 0.984 179 F HN 0.184 nan 8.300 nan 0.000 0.472 180 Q N -0.168 119.654 119.800 0.036 0.000 2.020 180 Q HA -0.168 4.171 4.340 -0.002 0.000 0.202 180 Q C -0.254 175.743 176.000 -0.005 0.000 0.982 180 Q CA 1.959 57.746 55.803 -0.026 0.000 0.838 180 Q CB -1.552 27.146 28.738 -0.066 0.000 0.899 180 Q HN 0.270 nan 8.270 nan 0.000 0.423 181 P HA -0.152 nan 4.420 nan 0.000 0.218 181 P C 0.632 177.956 177.300 0.041 0.000 1.148 181 P CA 1.217 64.326 63.100 0.016 0.000 0.822 181 P CB 0.038 31.748 31.700 0.017 0.000 0.784 182 L N -1.449 119.824 121.223 0.084 0.000 2.592 182 L HA 0.154 4.493 4.340 -0.002 0.000 0.227 182 L C 0.404 177.322 176.870 0.079 0.000 1.127 182 L CA 0.089 54.996 54.840 0.112 0.000 0.884 182 L CB -0.675 41.519 42.059 0.225 0.000 1.065 182 L HN -0.055 nan 8.230 nan 0.000 0.457 183 K N 0.669 121.090 120.400 0.034 0.000 3.071 183 K HA -0.172 4.147 4.320 -0.002 0.000 0.265 183 K C -0.237 176.350 176.600 -0.022 0.000 1.060 183 K CA 0.379 56.662 56.287 -0.006 0.000 0.767 183 K CB -1.814 30.686 32.500 0.000 0.000 1.241 183 K HN 0.325 nan 8.250 nan 0.000 0.486 184 L N 1.236 122.441 121.223 -0.031 0.000 2.399 184 L HA 0.117 4.456 4.340 -0.002 0.000 0.257 184 L C 0.926 177.624 176.870 -0.287 0.000 1.236 184 L CA -0.456 54.314 54.840 -0.118 0.000 1.144 184 L CB -0.002 41.979 42.059 -0.130 0.000 1.379 184 L HN 0.161 nan 8.230 nan 0.000 0.414 185 N N 0.119 118.646 118.700 -0.287 0.000 2.398 185 N HA -0.018 4.721 4.740 -0.002 0.000 0.188 185 N C 0.614 175.700 175.510 -0.707 0.000 1.122 185 N CA 0.600 53.368 53.050 -0.471 0.000 0.866 185 N CB 0.214 38.437 38.487 -0.440 0.000 0.970 185 N HN 0.485 nan 8.380 nan 0.000 0.462 186 H N -0.956 118.001 119.070 -0.190 0.000 2.651 186 H HA 0.288 4.843 4.556 -0.002 0.000 0.241 186 H C -0.365 174.829 175.328 -0.223 0.000 1.225 186 H CA -0.109 55.886 56.048 -0.088 0.000 0.942 186 H CB 0.282 30.038 29.762 -0.012 0.000 1.996 186 H HN -0.142 nan 8.280 nan 0.000 0.600 187 T N 0.782 114.994 114.554 -0.570 0.000 2.812 187 T HA 0.355 4.704 4.350 -0.002 0.000 0.282 187 T C -0.716 173.296 174.700 -1.147 0.000 0.990 187 T CA -0.449 61.146 62.100 -0.842 0.000 0.960 187 T CB 1.500 69.629 68.868 -1.232 0.000 0.948 187 T HN 0.240 nan 8.240 nan 0.000 0.438 188 W N 1.827 122.797 121.300 -0.549 0.000 3.138 188 W HA 0.534 5.193 4.660 -0.001 0.000 0.331 188 W C 0.567 176.950 176.519 -0.227 0.000 1.166 188 W CA -0.804 56.362 57.345 -0.298 0.000 1.212 188 W CB 1.193 30.493 29.460 -0.266 0.000 1.399 188 W HN 0.517 nan 8.180 nan 0.000 0.514 189 I N 1.550 122.239 120.570 0.198 0.000 2.339 189 I HA -0.063 4.106 4.170 -0.002 0.000 0.245 189 I C 0.476 176.620 176.117 0.045 0.000 1.096 189 I CA 0.877 62.230 61.300 0.088 0.000 1.408 189 I CB -0.055 38.010 38.000 0.107 0.000 1.092 189 I HN 0.266 nan 8.210 nan 0.000 0.423 190 N N 1.369 120.136 118.700 0.112 0.000 2.476 190 N HA 0.242 4.981 4.740 -0.002 0.000 0.257 190 N C -0.866 174.549 175.510 -0.157 0.000 0.970 190 N CA -0.219 52.820 53.050 -0.018 0.000 0.938 190 N CB 2.407 40.887 38.487 -0.011 0.000 1.144 190 N HN -0.180 nan 8.380 nan 0.000 0.500 191 V N 4.933 124.665 119.914 -0.303 0.000 2.479 191 V HA 0.122 4.241 4.120 -0.002 0.000 0.281 191 V C -1.480 174.274 176.094 -0.565 0.000 1.031 191 V CA -0.843 61.133 62.300 -0.541 0.000 1.038 191 V CB 0.268 31.764 31.823 -0.546 0.000 0.981 191 V HN 0.515 nan 8.190 nan 0.000 0.478 192 P HA 0.299 nan 4.420 nan 0.000 0.276 192 P C -2.313 174.763 177.300 -0.374 0.000 1.244 192 P CA -1.949 60.781 63.100 -0.616 0.000 0.801 192 P CB 0.607 31.806 31.700 -0.836 0.000 1.006 193 P HA -0.219 nan 4.420 nan 0.000 0.216 193 P C 1.431 178.654 177.300 -0.129 0.000 1.154 193 P CA 2.321 65.334 63.100 -0.145 0.000 0.865 193 P CB -0.504 31.134 31.700 -0.104 0.000 0.789 194 A N -0.538 122.195 122.820 -0.146 0.000 2.125 194 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 194 A C 1.959 179.492 177.584 -0.086 0.000 1.156 194 A CA 1.456 53.437 52.037 -0.093 0.000 0.671 194 A CB -0.654 18.304 19.000 -0.070 0.000 0.794 194 A HN 0.136 nan 8.150 nan 0.000 0.459 195 E N -0.880 119.227 120.200 -0.154 0.000 2.489 195 E HA 0.021 4.370 4.350 -0.002 0.000 0.204 195 E C 1.251 177.789 176.600 -0.104 0.000 1.006 195 E CA 0.041 56.365 56.400 -0.127 0.000 0.936 195 E CB 0.078 29.653 29.700 -0.207 0.000 1.002 195 E HN 0.739 nan 8.360 nan 0.000 0.488 196 E N 1.560 121.703 120.200 -0.096 0.000 2.118 196 E HA -0.220 4.129 4.350 -0.002 0.000 0.195 196 E C 1.974 178.578 176.600 0.006 0.000 0.992 196 E CA 1.419 57.799 56.400 -0.033 0.000 0.804 196 E CB -0.102 29.581 29.700 -0.028 0.000 0.741 196 E HN 0.218 nan 8.360 nan 0.000 0.458 197 K N 0.347 120.747 120.400 -0.000 0.000 2.280 197 K HA -0.080 4.239 4.320 -0.002 0.000 0.202 197 K C 1.217 177.830 176.600 0.022 0.000 1.047 197 K CA 1.186 57.484 56.287 0.019 0.000 0.942 197 K CB 0.065 32.574 32.500 0.015 0.000 0.739 197 K HN 0.001 nan 8.250 nan 0.000 0.457 198 N N -0.081 118.624 118.700 0.010 0.000 2.325 198 N HA -0.063 4.676 4.740 -0.002 0.000 0.182 198 N C -0.530 174.997 175.510 0.029 0.000 1.088 198 N CA 0.096 53.151 53.050 0.007 0.000 0.879 198 N CB 0.077 38.553 38.487 -0.019 0.000 0.983 198 N HN 0.171 nan 8.380 nan 0.000 0.471 199 Y N 3.114 123.319 120.300 -0.158 0.000 2.531 199 Y HA 0.359 4.908 4.550 -0.002 0.000 0.347 199 Y C 0.277 176.047 175.900 -0.217 0.000 1.024 199 Y CA -1.689 56.270 58.100 -0.235 0.000 1.306 199 Y CB -0.556 37.697 38.460 -0.344 0.000 1.149 199 Y HN -0.038 nan 8.280 nan 0.000 0.527 200 A N 6.216 129.078 122.820 0.071 0.000 2.466 200 A HA 0.159 4.478 4.320 -0.002 0.000 0.238 200 A C -0.645 176.944 177.584 0.009 0.000 1.074 200 A CA -0.357 51.690 52.037 0.017 0.000 0.774 200 A CB 0.117 19.077 19.000 -0.066 0.000 1.015 200 A HN 0.872 nan 8.150 nan 0.000 0.498 201 W N 0.616 121.941 121.300 0.042 0.000 2.315 201 W HA 0.485 5.144 4.660 -0.002 0.000 0.316 201 W C 0.901 177.142 176.519 -0.463 0.000 1.211 201 W CA 0.392 57.578 57.345 -0.266 0.000 1.201 201 W CB 1.123 30.265 29.460 -0.530 0.000 1.184 201 W HN 0.933 nan 8.180 nan 0.000 0.544 202 G N 1.536 110.169 108.800 -0.278 0.000 2.476 202 G HA2 0.462 4.421 3.960 -0.002 0.000 0.286 202 G HA3 0.462 4.421 3.960 -0.002 0.000 0.286 202 G C -2.074 172.444 174.900 -0.636 0.000 1.177 202 G CA -0.462 44.210 45.100 -0.713 0.000 0.870 202 G HN 0.432 nan 8.290 nan 0.000 0.528 203 Y N -0.056 120.165 120.300 -0.130 0.000 2.326 203 Y HA 0.504 5.053 4.550 -0.002 0.000 0.329 203 Y C 0.462 176.356 175.900 -0.011 0.000 0.973 203 Y CA -0.762 57.313 58.100 -0.043 0.000 1.162 203 Y CB 2.073 40.513 38.460 -0.033 0.000 1.147 203 Y HN 0.452 nan 8.280 nan 0.000 0.456 204 R N 2.544 123.105 120.500 0.101 0.000 2.451 204 R HA 0.322 4.661 4.340 -0.002 0.000 0.307 204 R C -0.541 175.803 176.300 0.072 0.000 0.965 204 R CA -0.411 55.739 56.100 0.083 0.000 0.865 204 R CB 0.709 31.045 30.300 0.061 0.000 1.174 204 R HN 0.897 nan 8.270 nan 0.000 0.455 205 E N 2.466 122.707 120.200 0.068 0.000 2.440 205 E HA -0.252 4.097 4.350 -0.002 0.000 0.246 205 E C 0.535 177.166 176.600 0.052 0.000 1.165 205 E CA 0.804 57.233 56.400 0.049 0.000 0.726 205 E CB -1.069 28.650 29.700 0.032 0.000 1.271 205 E HN 1.178 nan 8.360 nan 0.000 0.397 206 G N -0.599 108.252 108.800 0.084 0.000 2.168 206 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.263 206 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.263 206 G C 0.125 175.104 174.900 0.131 0.000 0.977 206 G CA 0.775 45.930 45.100 0.091 0.000 0.659 206 G HN 0.093 nan 8.290 nan 0.000 0.533 207 K N 0.619 121.082 120.400 0.104 0.000 2.185 207 K HA 0.727 5.046 4.320 -0.002 0.000 0.269 207 K C 0.453 177.013 176.600 -0.067 0.000 0.987 207 K CA 0.001 56.298 56.287 0.018 0.000 0.865 207 K CB 1.573 34.059 32.500 -0.024 0.000 1.090 207 K HN 0.607 nan 8.250 nan 0.000 0.450 208 A N 2.761 125.433 122.820 -0.247 0.000 2.451 208 A HA 0.404 4.723 4.320 -0.002 0.000 0.266 208 A C 0.121 177.486 177.584 -0.364 0.000 1.119 208 A CA -0.391 51.284 52.037 -0.604 0.000 0.786 208 A CB -0.252 18.195 19.000 -0.920 0.000 1.061 208 A HN 0.482 nan 8.150 nan 0.000 0.503 209 V N 1.152 120.978 119.914 -0.146 0.000 2.925 209 V HA 0.667 4.786 4.120 -0.002 0.000 0.311 209 V C -0.637 175.573 176.094 0.193 0.000 1.104 209 V CA -0.847 61.490 62.300 0.062 0.000 0.954 209 V CB 1.183 33.037 31.823 0.052 0.000 1.022 209 V HN 0.944 nan 8.190 nan 0.000 0.427 210 H N 0.806 120.018 119.070 0.236 0.000 2.616 210 H HA 0.685 5.240 4.556 -0.002 0.000 0.353 210 H C -0.373 175.052 175.328 0.162 0.000 1.170 210 H CA -0.980 55.139 56.048 0.119 0.000 1.212 210 H CB 2.281 31.979 29.762 -0.107 0.000 1.653 210 H HN 0.773 nan 8.280 nan 0.000 0.537 211 V N 2.194 122.302 119.914 0.323 0.000 2.673 211 V HA -0.014 4.105 4.120 -0.002 0.000 0.303 211 V C -0.206 176.013 176.094 0.208 0.000 1.046 211 V CA 0.301 62.749 62.300 0.246 0.000 1.126 211 V CB 0.651 32.625 31.823 0.253 0.000 0.934 211 V HN 0.737 nan 8.190 nan 0.000 0.487 212 S N 7.542 123.348 115.700 0.176 0.000 2.584 212 S HA 0.469 4.938 4.470 -0.002 0.000 0.273 212 S C -2.285 172.404 174.600 0.148 0.000 1.311 212 S CA -0.689 57.596 58.200 0.141 0.000 1.034 212 S CB 1.047 64.311 63.200 0.107 0.000 0.939 212 S HN 0.832 nan 8.310 nan 0.000 0.513 213 P HA 0.420 nan 4.420 nan 0.000 0.269 213 P C -0.128 177.225 177.300 0.088 0.000 1.209 213 P CA -0.052 63.095 63.100 0.079 0.000 0.776 213 P CB 0.381 32.109 31.700 0.047 0.000 0.876 214 G N 0.083 108.927 108.800 0.074 0.000 2.677 214 G HA2 0.567 4.526 3.960 -0.002 0.000 0.291 214 G HA3 0.567 4.526 3.960 -0.002 0.000 0.291 214 G C -1.430 173.472 174.900 0.003 0.000 1.435 214 G CA -0.577 44.568 45.100 0.074 0.000 0.826 214 G HN 0.537 nan 8.290 nan 0.000 0.491 215 A N 0.255 123.069 122.820 -0.011 0.000 2.520 215 A HA 0.545 4.864 4.320 -0.002 0.000 0.245 215 A C 1.338 178.877 177.584 -0.074 0.000 1.072 215 A CA 0.411 52.421 52.037 -0.045 0.000 0.761 215 A CB -0.433 18.540 19.000 -0.045 0.000 1.004 215 A HN 1.723 nan 8.150 nan 0.000 0.499 216 L N 0.520 121.663 121.223 -0.134 0.000 4.232 216 L HA -0.319 4.020 4.340 -0.002 0.000 0.415 216 L C 1.203 177.867 176.870 -0.345 0.000 1.168 216 L CA 0.652 55.361 54.840 -0.218 0.000 0.966 216 L CB -1.798 40.183 42.059 -0.129 0.000 2.052 216 L HN 0.990 nan 8.230 nan 0.000 0.887 217 D N 0.322 120.482 120.400 -0.400 0.000 2.117 217 D HA -0.151 4.488 4.640 -0.002 0.000 0.197 217 D C 1.971 177.843 176.300 -0.713 0.000 0.987 217 D CA 1.472 54.971 54.000 -0.834 0.000 0.829 217 D CB -0.132 40.353 40.800 -0.525 0.000 0.961 217 D HN 0.456 nan 8.370 nan 0.000 0.460 218 A N 0.868 123.443 122.820 -0.409 0.000 1.883 218 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 218 A C 2.104 179.504 177.584 -0.306 0.000 1.186 218 A CA 2.054 53.940 52.037 -0.252 0.000 0.624 218 A CB -0.727 18.213 19.000 -0.100 0.000 0.822 218 A HN 0.235 nan 8.150 nan 0.000 0.444 219 E N -0.656 119.158 120.200 -0.642 0.000 2.285 219 E HA 0.197 4.546 4.350 -0.002 0.000 0.194 219 E C 1.837 178.293 176.600 -0.241 0.000 0.997 219 E CA 1.031 56.998 56.400 -0.723 0.000 0.845 219 E CB -0.140 29.013 29.700 -0.913 0.000 0.782 219 E HN 0.609 nan 8.360 nan 0.000 0.491 220 A N -0.318 122.354 122.820 -0.247 0.000 2.026 220 A HA 0.134 4.453 4.320 -0.002 0.000 0.201 220 A C 0.598 178.254 177.584 0.120 0.000 1.318 220 A CA 0.407 52.421 52.037 -0.038 0.000 0.857 220 A CB 0.097 19.120 19.000 0.039 0.000 0.939 220 A HN 0.360 nan 8.150 nan 0.000 0.476 221 Y N -3.691 116.626 120.300 0.028 0.000 2.990 221 Y HA 0.517 5.066 4.550 -0.002 0.000 0.240 221 Y C 0.680 176.597 175.900 0.027 0.000 1.060 221 Y CA -0.433 57.697 58.100 0.051 0.000 1.167 221 Y CB -0.343 38.154 38.460 0.063 0.000 1.242 221 Y HN 0.010 nan 8.280 nan 0.000 0.650 222 G N 0.339 109.075 108.800 -0.108 0.000 3.159 222 G HA2 0.344 4.303 3.960 -0.002 0.000 0.232 222 G HA3 0.344 4.303 3.960 -0.002 0.000 0.232 222 G C -0.297 174.561 174.900 -0.070 0.000 1.116 222 G CA 0.074 45.096 45.100 -0.130 0.000 0.767 222 G HN 0.127 nan 8.290 nan 0.000 0.547 223 V N 0.937 120.810 119.914 -0.067 0.000 2.546 223 V HA 0.427 4.546 4.120 -0.002 0.000 0.284 223 V C -0.355 175.623 176.094 -0.193 0.000 1.050 223 V CA -0.436 61.767 62.300 -0.162 0.000 0.981 223 V CB 1.405 33.041 31.823 -0.311 0.000 0.990 223 V HN 0.129 nan 8.190 nan 0.000 0.474 224 K N 2.571 122.817 120.400 -0.258 0.000 2.270 224 K HA 0.800 5.119 4.320 -0.002 0.000 0.255 224 K C -0.531 175.914 176.600 -0.259 0.000 0.936 224 K CA -0.207 55.913 56.287 -0.279 0.000 0.809 224 K CB 2.005 34.230 32.500 -0.459 0.000 1.131 224 K HN 0.687 nan 8.250 nan 0.000 0.427 225 S N 0.140 115.758 115.700 -0.136 0.000 2.588 225 S HA 0.576 5.045 4.470 -0.002 0.000 0.269 225 S C -1.158 173.502 174.600 0.100 0.000 1.157 225 S CA -0.741 57.406 58.200 -0.090 0.000 0.824 225 S CB 0.983 64.090 63.200 -0.155 0.000 1.126 225 S HN 0.691 nan 8.310 nan 0.000 0.464 226 T N 0.347 114.965 114.554 0.106 0.000 2.912 226 T HA 0.509 4.858 4.350 -0.002 0.000 0.280 226 T C 1.318 176.135 174.700 0.196 0.000 0.989 226 T CA -0.507 61.705 62.100 0.187 0.000 0.995 226 T CB 0.726 69.651 68.868 0.095 0.000 1.077 226 T HN 0.451 nan 8.240 nan 0.000 0.531 227 I N 0.756 121.455 120.570 0.215 0.000 2.286 227 I HA -0.064 4.105 4.170 -0.002 0.000 0.248 227 I C 2.386 178.661 176.117 0.263 0.000 1.115 227 I CA 1.524 62.960 61.300 0.226 0.000 1.392 227 I CB -0.555 37.596 38.000 0.252 0.000 1.065 227 I HN 0.808 nan 8.210 nan 0.000 0.418 228 E N -0.082 120.184 120.200 0.111 0.000 2.072 228 E HA -0.211 4.138 4.350 -0.002 0.000 0.191 228 E C 1.705 178.417 176.600 0.186 0.000 0.985 228 E CA 1.368 57.839 56.400 0.119 0.000 0.801 228 E CB -0.198 29.451 29.700 -0.086 0.000 0.750 228 E HN 0.496 nan 8.360 nan 0.000 0.452 229 D N 0.334 120.820 120.400 0.145 0.000 2.117 229 D HA -0.123 4.516 4.640 -0.002 0.000 0.197 229 D C 1.823 178.255 176.300 0.220 0.000 0.987 229 D CA 0.941 55.022 54.000 0.136 0.000 0.829 229 D CB -0.022 40.802 40.800 0.040 0.000 0.961 229 D HN 0.052 nan 8.370 nan 0.000 0.460 230 M N 0.296 120.041 119.600 0.241 0.000 2.229 230 M HA 0.018 4.497 4.480 -0.002 0.000 0.264 230 M C 2.177 178.666 176.300 0.314 0.000 1.063 230 M CA 0.613 56.108 55.300 0.325 0.000 1.114 230 M CB -1.091 31.676 32.600 0.278 0.000 1.387 230 M HN -0.019 nan 8.290 nan 0.000 0.420 231 A N 0.001 122.983 122.820 0.270 0.000 1.902 231 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 231 A C 2.397 180.062 177.584 0.136 0.000 1.181 231 A CA 1.560 53.714 52.037 0.194 0.000 0.623 231 A CB -0.590 18.558 19.000 0.248 0.000 0.818 231 A HN 0.427 nan 8.150 nan 0.000 0.443 232 R N -1.688 118.918 120.500 0.178 0.000 2.081 232 R HA -0.167 4.172 4.340 -0.002 0.000 0.235 232 R C 2.177 178.580 176.300 0.172 0.000 1.131 232 R CA 1.379 57.562 56.100 0.140 0.000 0.960 232 R CB -0.397 29.994 30.300 0.151 0.000 0.856 232 R HN 0.870 nan 8.270 nan 0.000 0.436 233 W N 0.966 122.298 121.300 0.053 0.000 2.321 233 W HA -0.244 4.417 4.660 0.001 0.000 0.306 233 W C 1.504 177.974 176.519 -0.082 0.000 1.217 233 W CA 1.309 58.675 57.345 0.034 0.000 1.257 233 W CB -0.022 29.509 29.460 0.119 0.000 1.145 233 W HN -0.086 nan 8.180 nan 0.000 0.509 234 V N 1.098 120.934 119.914 -0.130 0.000 2.358 234 V HA -0.329 3.790 4.120 -0.002 0.000 0.246 234 V C 2.370 178.135 176.094 -0.547 0.000 1.047 234 V CA 2.223 64.263 62.300 -0.435 0.000 1.035 234 V CB -1.043 30.663 31.823 -0.195 0.000 0.658 234 V HN 0.227 nan 8.190 nan 0.000 0.452 235 Q N -0.123 119.500 119.800 -0.296 0.000 2.096 235 Q HA -0.194 4.145 4.340 -0.002 0.000 0.204 235 Q C 2.491 178.301 176.000 -0.317 0.000 0.982 235 Q CA 2.042 57.687 55.803 -0.263 0.000 0.850 235 Q CB -0.282 28.376 28.738 -0.134 0.000 0.901 235 Q HN 0.604 nan 8.270 nan 0.000 0.422 236 S N 0.815 116.331 115.700 -0.307 0.000 2.368 236 S HA -0.092 4.378 4.470 -0.002 0.000 0.225 236 S C 1.544 175.872 174.600 -0.454 0.000 1.030 236 S CA 0.983 59.004 58.200 -0.297 0.000 0.999 236 S CB -0.197 62.888 63.200 -0.192 0.000 0.844 236 S HN 0.383 nan 8.310 nan 0.000 0.459 237 N N 1.089 119.339 118.700 -0.749 0.000 2.354 237 N HA 0.109 4.848 4.740 -0.002 0.000 0.179 237 N C 1.628 176.630 175.510 -0.848 0.000 1.021 237 N CA 0.520 53.046 53.050 -0.874 0.000 0.887 237 N CB -0.156 37.586 38.487 -1.241 0.000 0.974 237 N HN 0.319 nan 8.380 nan 0.000 0.437 238 L N 0.400 121.094 121.223 -0.882 0.000 2.056 238 L HA -0.048 4.291 4.340 -0.002 0.000 0.207 238 L C 1.181 177.875 176.870 -0.293 0.000 1.078 238 L CA 1.128 55.648 54.840 -0.533 0.000 0.749 238 L CB 0.089 41.881 42.059 -0.446 0.000 0.901 238 L HN -0.035 nan 8.230 nan 0.000 0.433 239 K N -0.624 119.610 120.400 -0.276 0.000 2.920 239 K HA 0.191 4.510 4.320 -0.002 0.000 0.175 239 K C -2.012 174.493 176.600 -0.158 0.000 1.099 239 K CA -1.081 55.097 56.287 -0.182 0.000 0.939 239 K CB 1.094 33.501 32.500 -0.156 0.000 1.148 239 K HN -0.162 nan 8.250 nan 0.000 0.613 240 P HA -0.107 nan 4.420 nan 0.000 0.229 240 P C 0.942 178.195 177.300 -0.080 0.000 1.160 240 P CA 0.602 63.630 63.100 -0.119 0.000 0.777 240 P CB 0.291 31.927 31.700 -0.107 0.000 0.814 241 L N -0.324 120.854 121.223 -0.075 0.000 2.456 241 L HA -0.085 4.254 4.340 -0.002 0.000 0.224 241 L C 2.400 179.239 176.870 -0.052 0.000 1.148 241 L CA 1.649 56.456 54.840 -0.057 0.000 0.825 241 L CB -1.384 40.642 42.059 -0.054 0.000 0.937 241 L HN 0.034 nan 8.230 nan 0.000 0.450 242 D N 0.344 120.708 120.400 -0.061 0.000 2.349 242 D HA 0.178 4.817 4.640 -0.002 0.000 0.215 242 D C 0.943 177.218 176.300 -0.042 0.000 1.016 242 D CA 0.018 53.987 54.000 -0.052 0.000 0.870 242 D CB -0.112 40.652 40.800 -0.061 0.000 0.917 242 D HN 0.246 nan 8.370 nan 0.000 0.524 243 I N 1.507 122.052 120.570 -0.042 0.000 2.416 243 I HA 0.130 4.299 4.170 -0.002 0.000 0.288 243 I C 0.698 176.803 176.117 -0.019 0.000 1.051 243 I CA -0.641 60.643 61.300 -0.026 0.000 1.375 243 I CB 1.493 39.479 38.000 -0.023 0.000 1.407 243 I HN 0.037 nan 8.210 nan 0.000 0.516 244 N N 4.068 122.760 118.700 -0.014 0.000 2.250 244 N HA -0.099 4.640 4.740 -0.002 0.000 0.181 244 N C 0.646 176.150 175.510 -0.010 0.000 1.017 244 N CA 0.627 53.669 53.050 -0.013 0.000 0.866 244 N CB 0.058 38.538 38.487 -0.012 0.000 0.985 244 N HN 0.605 nan 8.380 nan 0.000 0.429 245 E N 1.985 122.182 120.200 -0.006 0.000 2.238 245 E HA -0.022 4.327 4.350 -0.002 0.000 0.264 245 E C 0.445 177.043 176.600 -0.004 0.000 1.136 245 E CA -0.034 56.363 56.400 -0.005 0.000 0.929 245 E CB 0.481 30.180 29.700 -0.002 0.000 1.010 245 E HN 0.136 nan 8.360 nan 0.000 0.440 246 K N 1.624 122.020 120.400 -0.005 0.000 2.009 246 K HA -0.187 4.132 4.320 -0.002 0.000 0.210 246 K C 2.120 178.721 176.600 0.001 0.000 1.049 246 K CA 2.169 58.454 56.287 -0.004 0.000 0.929 246 K CB -0.202 32.295 32.500 -0.005 0.000 0.714 246 K HN 0.610 nan 8.250 nan 0.000 0.440 247 T N 0.188 114.743 114.554 0.002 0.000 2.867 247 T HA -0.108 4.241 4.350 -0.002 0.000 0.268 247 T C 1.859 176.569 174.700 0.017 0.000 1.057 247 T CA 0.790 62.895 62.100 0.008 0.000 1.136 247 T CB -0.193 68.675 68.868 0.002 0.000 0.874 247 T HN 0.033 nan 8.240 nan 0.000 0.466 248 L N 1.229 122.462 121.223 0.016 0.000 2.072 248 L HA 0.090 4.429 4.340 -0.002 0.000 0.205 248 L C 2.824 179.712 176.870 0.031 0.000 1.079 248 L CA 1.816 56.675 54.840 0.033 0.000 0.752 248 L CB -1.106 40.975 42.059 0.037 0.000 0.906 248 L HN 0.392 nan 8.230 nan 0.000 0.436 249 Q N -0.811 118.996 119.800 0.011 0.000 2.077 249 Q HA -0.306 4.033 4.340 -0.002 0.000 0.206 249 Q C 2.164 178.166 176.000 0.004 0.000 0.989 249 Q CA 2.441 58.241 55.803 -0.004 0.000 0.853 249 Q CB -0.157 28.573 28.738 -0.013 0.000 0.907 249 Q HN 0.667 nan 8.270 nan 0.000 0.418 250 Q N -0.771 119.036 119.800 0.013 0.000 2.119 250 Q HA -0.085 4.254 4.340 -0.002 0.000 0.201 250 Q C 2.040 178.067 176.000 0.045 0.000 0.972 250 Q CA 1.122 56.938 55.803 0.022 0.000 0.847 250 Q CB -0.205 28.545 28.738 0.020 0.000 0.903 250 Q HN 0.574 nan 8.270 nan 0.000 0.433 251 G N 1.012 109.845 108.800 0.055 0.000 2.418 251 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.217 251 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.217 251 G C 1.402 176.370 174.900 0.113 0.000 1.158 251 G CA 0.626 45.779 45.100 0.088 0.000 0.771 251 G HN 0.232 nan 8.290 nan 0.000 0.545 252 I N 0.272 120.893 120.570 0.084 0.000 2.226 252 I HA -0.229 3.940 4.170 -0.002 0.000 0.245 252 I C 3.035 179.191 176.117 0.066 0.000 1.100 252 I CA 1.240 62.582 61.300 0.071 0.000 1.374 252 I CB -0.241 37.744 38.000 -0.025 0.000 1.057 252 I HN 0.237 nan 8.210 nan 0.000 0.413 253 Q N 0.381 120.202 119.800 0.036 0.000 2.084 253 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 253 Q C 2.361 178.398 176.000 0.062 0.000 0.978 253 Q CA 1.336 57.154 55.803 0.024 0.000 0.844 253 Q CB -0.108 28.631 28.738 0.000 0.000 0.898 253 Q HN 0.517 nan 8.270 nan 0.000 0.426 254 L N -0.072 121.211 121.223 0.100 0.000 2.141 254 L HA -0.134 4.205 4.340 -0.002 0.000 0.209 254 L C 2.347 179.373 176.870 0.259 0.000 1.094 254 L CA 0.788 55.724 54.840 0.160 0.000 0.763 254 L CB -0.430 41.727 42.059 0.164 0.000 0.908 254 L HN 0.211 nan 8.230 nan 0.000 0.437 255 A N -0.894 122.077 122.820 0.252 0.000 2.066 255 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 255 A C 2.033 179.853 177.584 0.393 0.000 1.157 255 A CA 1.051 53.293 52.037 0.342 0.000 0.670 255 A CB -0.194 19.037 19.000 0.385 0.000 0.804 255 A HN 0.488 nan 8.150 nan 0.000 0.453 256 Q N -0.053 119.896 119.800 0.248 0.000 2.282 256 Q HA 0.192 4.531 4.340 -0.002 0.000 0.206 256 Q C -0.105 175.929 176.000 0.057 0.000 0.878 256 Q CA -0.315 55.575 55.803 0.145 0.000 0.944 256 Q CB 0.458 29.203 28.738 0.011 0.000 1.100 256 Q HN 0.491 nan 8.270 nan 0.000 0.509 257 S N 1.033 116.752 115.700 0.033 0.000 2.579 257 S HA 0.206 4.675 4.470 -0.002 0.000 0.275 257 S C 0.089 174.511 174.600 -0.296 0.000 1.345 257 S CA -0.087 57.982 58.200 -0.218 0.000 1.031 257 S CB 0.548 63.497 63.200 -0.418 0.000 0.892 257 S HN 0.228 nan 8.310 nan 0.000 0.529 258 R N 1.372 121.647 120.500 -0.374 0.000 2.215 258 R HA 0.266 4.605 4.340 -0.002 0.000 0.336 258 R C -0.436 175.680 176.300 -0.307 0.000 0.996 258 R CA -0.173 55.816 56.100 -0.184 0.000 0.847 258 R CB 0.463 30.647 30.300 -0.192 0.000 1.127 258 R HN 0.687 nan 8.270 nan 0.000 0.465 259 Y N 0.570 120.873 120.300 0.004 0.000 2.479 259 Y HA 0.161 4.711 4.550 0.001 0.000 0.283 259 Y C 0.130 175.716 175.900 -0.524 0.000 1.109 259 Y CA 0.248 58.182 58.100 -0.275 0.000 1.239 259 Y CB 0.576 38.882 38.460 -0.256 0.000 1.108 259 Y HN 0.455 nan 8.280 nan 0.000 0.548 260 W N -0.224 121.249 121.300 0.288 0.000 3.107 260 W HA 0.549 5.208 4.660 -0.003 0.000 0.331 260 W C -0.927 175.714 176.519 0.204 0.000 1.204 260 W CA -0.978 56.496 57.345 0.214 0.000 1.184 260 W CB 1.153 30.724 29.460 0.184 0.000 1.421 260 W HN -0.467 nan 8.180 nan 0.000 0.544 261 Q N 1.550 121.565 119.800 0.358 0.000 2.340 261 Q HA 0.595 4.934 4.340 -0.002 0.000 0.268 261 Q C -1.168 174.868 176.000 0.060 0.000 1.031 261 Q CA -0.407 55.447 55.803 0.085 0.000 0.804 261 Q CB 2.325 31.044 28.738 -0.032 0.000 1.286 261 Q HN 0.450 nan 8.270 nan 0.000 0.448 262 T N 2.619 117.163 114.554 -0.016 0.000 2.881 262 T HA 0.617 4.966 4.350 -0.002 0.000 0.291 262 T C 0.497 175.155 174.700 -0.070 0.000 0.990 262 T CA 0.751 62.838 62.100 -0.021 0.000 0.976 262 T CB 0.852 69.722 68.868 0.004 0.000 0.970 262 T HN 0.978 nan 8.240 nan 0.000 0.438 263 G N 5.578 114.337 108.800 -0.068 0.000 2.629 263 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.313 263 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.313 263 G C 0.477 175.301 174.900 -0.126 0.000 1.217 263 G CA 0.941 45.996 45.100 -0.074 0.000 0.994 263 G HN 0.963 nan 8.290 nan 0.000 0.549 264 D N 0.656 120.987 120.400 -0.114 0.000 2.349 264 D HA 0.251 4.890 4.640 -0.002 0.000 0.214 264 D C 1.434 177.613 176.300 -0.202 0.000 1.063 264 D CA 0.857 54.774 54.000 -0.138 0.000 0.847 264 D CB -0.284 40.483 40.800 -0.055 0.000 0.933 264 D HN 0.932 nan 8.370 nan 0.000 0.513 265 M N -0.671 118.818 119.600 -0.184 0.000 2.423 265 M HA 0.574 5.053 4.480 -0.002 0.000 0.335 265 M C -1.507 174.666 176.300 -0.211 0.000 1.177 265 M CA -0.734 54.521 55.300 -0.075 0.000 1.038 265 M CB 1.532 34.193 32.600 0.102 0.000 1.641 265 M HN -0.255 nan 8.290 nan 0.000 0.455 266 Y N 0.845 121.265 120.300 0.200 0.000 2.393 266 Y HA 0.491 5.034 4.550 -0.011 0.000 0.341 266 Y C -0.425 175.643 175.900 0.279 0.000 0.988 266 Y CA -0.605 57.624 58.100 0.215 0.000 1.078 266 Y CB 1.769 40.322 38.460 0.155 0.000 1.203 266 Y HN 0.659 nan 8.280 nan 0.000 0.453 267 Q N 1.975 122.063 119.800 0.480 0.000 2.296 267 Q HA 0.562 4.901 4.340 -0.002 0.000 0.257 267 Q C -0.027 176.277 176.000 0.507 0.000 0.942 267 Q CA -0.219 55.869 55.803 0.475 0.000 0.939 267 Q CB 1.163 30.195 28.738 0.491 0.000 1.198 267 Q HN 0.894 nan 8.270 nan 0.000 0.429 268 G N 2.739 111.811 108.800 0.453 0.000 2.736 268 G HA2 0.484 4.443 3.960 -0.002 0.000 0.229 268 G HA3 0.484 4.443 3.960 -0.002 0.000 0.229 268 G C -0.921 174.161 174.900 0.303 0.000 1.380 268 G CA -0.865 44.525 45.100 0.483 0.000 1.040 268 G HN 0.606 nan 8.290 nan 0.000 0.568 269 L N 1.248 122.622 121.223 0.251 0.000 2.282 269 L HA 0.434 4.773 4.340 -0.002 0.000 0.287 269 L C 1.426 178.352 176.870 0.094 0.000 1.075 269 L CA 0.484 55.346 54.840 0.037 0.000 0.839 269 L CB 0.327 42.391 42.059 0.009 0.000 1.219 269 L HN 1.048 nan 8.230 nan 0.000 0.434 270 G N 2.149 110.976 108.800 0.045 0.000 4.039 270 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.220 270 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.220 270 G C 0.024 174.981 174.900 0.096 0.000 1.391 270 G CA -0.172 44.949 45.100 0.034 0.000 0.920 270 G HN 0.522 nan 8.290 nan 0.000 0.599 271 W N 2.409 123.846 121.300 0.228 0.000 2.170 271 W HA 0.554 5.214 4.660 0.001 0.000 0.342 271 W C 0.837 177.505 176.519 0.248 0.000 1.294 271 W CA -0.131 57.343 57.345 0.216 0.000 1.246 271 W CB 0.368 29.932 29.460 0.172 0.000 1.156 271 W HN 0.350 nan 8.180 nan 0.000 0.572 272 E N 1.568 122.113 120.200 0.576 0.000 2.227 272 E HA 0.584 4.933 4.350 -0.002 0.000 0.268 272 E C -0.847 176.055 176.600 0.504 0.000 0.907 272 E CA -1.138 55.565 56.400 0.505 0.000 0.786 272 E CB 1.716 31.693 29.700 0.462 0.000 1.191 272 E HN 0.178 nan 8.360 nan 0.000 0.411 273 M N 1.980 121.836 119.600 0.427 0.000 2.501 273 M HA 0.477 4.956 4.480 -0.002 0.000 0.293 273 M C -1.565 174.981 176.300 0.409 0.000 1.192 273 M CA -0.358 55.142 55.300 0.333 0.000 0.886 273 M CB 1.768 34.495 32.600 0.213 0.000 1.710 273 M HN 0.306 nan 8.290 nan 0.000 0.457 274 L N 0.452 121.886 121.223 0.352 0.000 2.393 274 L HA 0.557 4.896 4.340 -0.002 0.000 0.260 274 L C -0.806 176.252 176.870 0.314 0.000 1.002 274 L CA -0.722 54.331 54.840 0.354 0.000 0.818 274 L CB 1.875 44.063 42.059 0.214 0.000 1.369 274 L HN 0.536 nan 8.230 nan 0.000 0.412 275 D N 0.958 121.534 120.400 0.293 0.000 2.455 275 D HA -0.026 4.613 4.640 -0.002 0.000 0.241 275 D C -0.916 175.530 176.300 0.244 0.000 1.138 275 D CA 0.242 54.372 54.000 0.218 0.000 0.877 275 D CB 1.042 41.940 40.800 0.164 0.000 1.187 275 D HN 0.347 nan 8.370 nan 0.000 0.451 276 W N 4.872 126.222 121.300 0.083 0.000 2.433 276 W HA 0.282 4.947 4.660 0.009 0.000 0.315 276 W C -2.291 174.261 176.519 0.056 0.000 1.087 276 W CA -1.845 55.554 57.345 0.089 0.000 1.205 276 W CB 1.128 30.645 29.460 0.097 0.000 1.288 276 W HN 0.237 nan 8.180 nan 0.000 0.504 277 P HA 0.121 nan 4.420 nan 0.000 0.275 277 P C -0.348 176.645 177.300 -0.512 0.000 1.228 277 P CA -0.001 62.300 63.100 -1.332 0.000 0.786 277 P CB 1.469 32.558 31.700 -1.018 0.000 0.927 278 V N -0.525 119.156 119.914 -0.388 0.000 2.837 278 V HA 0.447 4.566 4.120 -0.002 0.000 0.310 278 V C 0.351 176.373 176.094 -0.120 0.000 1.059 278 V CA -1.067 61.155 62.300 -0.130 0.000 1.004 278 V CB 1.121 32.885 31.823 -0.098 0.000 1.045 278 V HN 0.535 nan 8.190 nan 0.000 0.465 279 N N 4.074 122.695 118.700 -0.132 0.000 2.401 279 N HA 0.308 5.047 4.740 -0.002 0.000 0.255 279 N C -1.357 173.981 175.510 -0.286 0.000 1.110 279 N CA -2.150 50.798 53.050 -0.170 0.000 0.949 279 N CB 1.310 39.710 38.487 -0.146 0.000 1.110 279 N HN 0.517 nan 8.380 nan 0.000 0.490 280 P HA -0.132 nan 4.420 nan 0.000 0.215 280 P C 0.290 177.215 177.300 -0.625 0.000 1.157 280 P CA 1.302 63.806 63.100 -0.994 0.000 0.868 280 P CB 0.402 30.903 31.700 -1.998 0.000 0.788 281 D N -0.752 119.373 120.400 -0.458 0.000 2.348 281 D HA -0.064 4.575 4.640 -0.002 0.000 0.216 281 D C 2.054 178.225 176.300 -0.214 0.000 0.970 281 D CA 0.684 54.502 54.000 -0.304 0.000 0.889 281 D CB -0.072 40.583 40.800 -0.242 0.000 0.912 281 D HN 0.184 nan 8.370 nan 0.000 0.524 282 S N 0.838 116.413 115.700 -0.209 0.000 2.357 282 S HA -0.087 4.382 4.470 -0.002 0.000 0.221 282 S C 2.191 176.719 174.600 -0.120 0.000 1.031 282 S CA 0.510 58.625 58.200 -0.142 0.000 0.982 282 S CB -0.061 63.065 63.200 -0.122 0.000 0.853 282 S HN 0.379 nan 8.310 nan 0.000 0.458 283 I N -0.816 119.652 120.570 -0.170 0.000 2.439 283 I HA 0.015 4.184 4.170 -0.002 0.000 0.251 283 I C 2.077 178.165 176.117 -0.049 0.000 1.139 283 I CA 1.123 62.366 61.300 -0.096 0.000 1.438 283 I CB -0.511 37.348 38.000 -0.235 0.000 1.085 283 I HN 0.228 nan 8.210 nan 0.000 0.427 284 I N 2.219 122.704 120.570 -0.142 0.000 2.133 284 I HA -0.245 3.924 4.170 -0.002 0.000 0.238 284 I C 2.224 178.289 176.117 -0.086 0.000 1.074 284 I CA 2.105 63.333 61.300 -0.119 0.000 1.342 284 I CB -0.646 37.246 38.000 -0.181 0.000 1.053 284 I HN 0.274 nan 8.210 nan 0.000 0.404 285 N N 0.466 119.108 118.700 -0.097 0.000 2.244 285 N HA -0.104 4.635 4.740 -0.002 0.000 0.183 285 N C 1.887 177.367 175.510 -0.051 0.000 1.016 285 N CA 0.963 53.969 53.050 -0.073 0.000 0.866 285 N CB -0.240 38.200 38.487 -0.080 0.000 0.980 285 N HN 0.389 nan 8.380 nan 0.000 0.430 286 G N 0.354 109.130 108.800 -0.039 0.000 2.471 286 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.219 286 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.219 286 G C 1.547 176.448 174.900 0.001 0.000 1.125 286 G CA 0.927 46.020 45.100 -0.010 0.000 0.775 286 G HN 0.423 nan 8.290 nan 0.000 0.548 287 S N -0.304 115.397 115.700 0.001 0.000 2.496 287 S HA 0.012 4.481 4.470 -0.002 0.000 0.224 287 S C 0.817 175.382 174.600 -0.058 0.000 0.996 287 S CA 0.035 58.226 58.200 -0.016 0.000 0.927 287 S CB -0.034 63.161 63.200 -0.009 0.000 0.774 287 S HN 0.283 nan 8.310 nan 0.000 0.524 288 D N 2.079 122.447 120.400 -0.053 0.000 2.488 288 D HA 0.047 4.686 4.640 -0.002 0.000 0.238 288 D C 0.410 176.675 176.300 -0.059 0.000 1.138 288 D CA 0.090 54.057 54.000 -0.054 0.000 0.873 288 D CB 0.513 41.286 40.800 -0.045 0.000 1.183 288 D HN 0.098 nan 8.370 nan 0.000 0.458 289 N N 3.330 121.994 118.700 -0.060 0.000 2.364 289 N HA -0.128 4.611 4.740 -0.002 0.000 0.183 289 N C 1.371 176.855 175.510 -0.042 0.000 1.022 289 N CA 0.611 53.623 53.050 -0.063 0.000 0.883 289 N CB 0.068 38.523 38.487 -0.053 0.000 0.965 289 N HN 0.515 nan 8.380 nan 0.000 0.438 290 K N 0.221 120.603 120.400 -0.031 0.000 2.103 290 K HA -0.091 4.228 4.320 -0.002 0.000 0.207 290 K C 1.461 178.048 176.600 -0.023 0.000 1.048 290 K CA 0.822 57.096 56.287 -0.020 0.000 0.930 290 K CB 0.132 32.621 32.500 -0.019 0.000 0.716 290 K HN 0.184 nan 8.250 nan 0.000 0.444 291 I N 0.168 120.718 120.570 -0.033 0.000 2.512 291 I HA -0.029 4.140 4.170 -0.002 0.000 0.247 291 I C 2.462 178.554 176.117 -0.041 0.000 1.094 291 I CA 0.754 62.035 61.300 -0.032 0.000 1.427 291 I CB -1.468 36.513 38.000 -0.032 0.000 1.149 291 I HN -0.021 nan 8.210 nan 0.000 0.438 292 A N 1.018 123.798 122.820 -0.066 0.000 1.978 292 A HA -0.107 4.212 4.320 -0.002 0.000 0.220 292 A C 2.170 179.674 177.584 -0.134 0.000 1.170 292 A CA 1.379 53.347 52.037 -0.115 0.000 0.636 292 A CB -0.694 18.201 19.000 -0.175 0.000 0.810 292 A HN 0.449 nan 8.150 nan 0.000 0.448 293 L N -1.197 119.977 121.223 -0.083 0.000 2.607 293 L HA 0.275 4.614 4.340 -0.002 0.000 0.228 293 L C 1.104 177.989 176.870 0.026 0.000 1.123 293 L CA -0.081 54.746 54.840 -0.022 0.000 0.890 293 L CB -0.243 41.812 42.059 -0.007 0.000 1.103 293 L HN 0.361 nan 8.230 nan 0.000 0.468 294 A N 0.728 123.552 122.820 0.008 0.000 2.302 294 A HA 0.683 5.002 4.320 -0.002 0.000 0.285 294 A C 0.415 178.002 177.584 0.005 0.000 1.105 294 A CA -0.235 51.813 52.037 0.019 0.000 0.816 294 A CB 0.539 19.540 19.000 0.001 0.000 1.067 294 A HN 0.185 nan 8.150 nan 0.000 0.489 295 A N 2.170 124.990 122.820 -0.000 0.000 2.477 295 A HA 0.553 4.872 4.320 -0.002 0.000 0.246 295 A C 0.353 177.834 177.584 -0.171 0.000 1.078 295 A CA -0.031 51.933 52.037 -0.122 0.000 0.770 295 A CB 0.077 18.922 19.000 -0.259 0.000 1.011 295 A HN 0.724 nan 8.150 nan 0.000 0.494 296 R N 2.267 122.651 120.500 -0.195 0.000 2.621 296 R HA 0.456 4.795 4.340 -0.002 0.000 0.284 296 R C -3.159 173.022 176.300 -0.199 0.000 0.998 296 R CA -2.066 53.938 56.100 -0.159 0.000 0.895 296 R CB 1.944 32.195 30.300 -0.081 0.000 1.195 296 R HN 0.469 nan 8.270 nan 0.000 0.450 297 P HA 0.079 nan 4.420 nan 0.000 0.271 297 P C -0.174 177.080 177.300 -0.076 0.000 1.216 297 P CA -0.289 62.719 63.100 -0.155 0.000 0.776 297 P CB 0.725 32.356 31.700 -0.114 0.000 0.881 298 V N -0.006 119.876 119.914 -0.053 0.000 2.667 298 V HA 0.575 4.694 4.120 -0.002 0.000 0.308 298 V C -0.123 176.098 176.094 0.213 0.000 1.048 298 V CA -1.049 61.295 62.300 0.075 0.000 0.928 298 V CB 1.986 33.802 31.823 -0.013 0.000 1.004 298 V HN 0.436 nan 8.190 nan 0.000 0.444 299 K N 3.189 123.757 120.400 0.279 0.000 2.316 299 K HA 0.727 5.046 4.320 -0.002 0.000 0.267 299 K C 0.139 176.947 176.600 0.346 0.000 1.025 299 K CA -0.349 56.097 56.287 0.265 0.000 0.896 299 K CB 1.298 33.889 32.500 0.151 0.000 1.124 299 K HN 1.200 nan 8.250 nan 0.000 0.451 300 A N 5.359 128.379 122.820 0.334 0.000 2.567 300 A HA 0.110 4.429 4.320 -0.002 0.000 0.240 300 A C 0.067 177.609 177.584 -0.069 0.000 1.053 300 A CA 0.140 52.154 52.037 -0.039 0.000 0.755 300 A CB -0.285 18.667 19.000 -0.080 0.000 0.978 300 A HN 0.820 nan 8.150 nan 0.000 0.507 301 I N 3.110 123.569 120.570 -0.186 0.000 2.287 301 I HA 0.183 4.352 4.170 -0.002 0.000 0.290 301 I C -0.077 175.941 176.117 -0.164 0.000 1.069 301 I CA 0.197 61.430 61.300 -0.110 0.000 1.237 301 I CB 0.881 38.836 38.000 -0.074 0.000 1.418 301 I HN 0.531 nan 8.210 nan 0.000 0.481 302 T N 6.526 121.019 114.554 -0.101 0.000 2.893 302 T HA 0.408 4.757 4.350 -0.002 0.000 0.324 302 T C -1.682 172.981 174.700 -0.061 0.000 1.082 302 T CA -0.985 61.064 62.100 -0.086 0.000 0.983 302 T CB 0.814 69.650 68.868 -0.053 0.000 1.005 302 T HN 0.440 nan 8.240 nan 0.000 0.475 303 P HA 0.497 nan 4.420 nan 0.000 0.279 303 P C -3.042 174.172 177.300 -0.143 0.000 1.276 303 P CA -2.052 60.992 63.100 -0.093 0.000 0.801 303 P CB -0.043 31.615 31.700 -0.069 0.000 1.127 304 P HA 0.066 nan 4.420 nan 0.000 0.266 304 P C -0.316 176.819 177.300 -0.276 0.000 1.195 304 P CA 0.359 63.254 63.100 -0.342 0.000 0.768 304 P CB -0.052 31.276 31.700 -0.619 0.000 0.838 305 T N 5.406 119.798 114.554 -0.270 0.000 2.814 305 T HA 0.226 4.575 4.350 -0.002 0.000 0.297 305 T C -2.108 172.459 174.700 -0.222 0.000 0.956 305 T CA -1.024 60.948 62.100 -0.214 0.000 1.123 305 T CB -0.309 68.427 68.868 -0.220 0.000 0.902 305 T HN 0.281 nan 8.240 nan 0.000 0.528 306 P HA 0.148 nan 4.420 nan 0.000 0.268 306 P C -0.412 176.812 177.300 -0.126 0.000 1.208 306 P CA -0.374 62.647 63.100 -0.132 0.000 0.777 306 P CB 0.281 31.925 31.700 -0.093 0.000 0.875 307 A N 2.808 125.568 122.820 -0.100 0.000 2.592 307 A HA 0.028 4.347 4.320 -0.002 0.000 0.250 307 A C 0.197 177.725 177.584 -0.093 0.000 1.017 307 A CA 0.290 52.273 52.037 -0.088 0.000 0.794 307 A CB -0.821 18.142 19.000 -0.062 0.000 0.917 307 A HN 0.372 nan 8.150 nan 0.000 0.515 308 V N 6.261 126.112 119.914 -0.105 0.000 2.406 308 V HA 0.126 4.245 4.120 -0.002 0.000 0.272 308 V C 1.619 177.670 176.094 -0.072 0.000 1.043 308 V CA -0.363 61.882 62.300 -0.092 0.000 0.915 308 V CB 0.909 32.663 31.823 -0.114 0.000 0.988 308 V HN 1.064 nan 8.190 nan 0.000 0.466 309 R N 3.675 124.140 120.500 -0.058 0.000 2.080 309 R HA -0.095 4.244 4.340 -0.002 0.000 0.236 309 R C 1.357 177.631 176.300 -0.044 0.000 1.137 309 R CA 1.595 57.662 56.100 -0.056 0.000 0.943 309 R CB -0.168 30.103 30.300 -0.048 0.000 0.846 309 R HN 0.752 nan 8.270 nan 0.000 0.431 310 A N 1.766 124.590 122.820 0.006 0.000 3.048 310 A HA 0.217 4.536 4.320 -0.002 0.000 0.264 310 A C -0.544 177.129 177.584 0.147 0.000 1.796 310 A CA 0.154 52.248 52.037 0.095 0.000 1.445 310 A CB -0.001 19.087 19.000 0.147 0.000 1.074 310 A HN 0.083 nan 8.150 nan 0.000 0.621 311 S N 0.565 116.306 115.700 0.069 0.000 2.548 311 S HA 0.485 4.954 4.470 -0.002 0.000 0.286 311 S C -0.880 173.760 174.600 0.068 0.000 1.098 311 S CA -0.577 57.680 58.200 0.095 0.000 0.930 311 S CB 1.140 64.322 63.200 -0.029 0.000 1.070 311 S HN 0.686 nan 8.310 nan 0.000 0.480 312 W N 4.316 125.619 121.300 0.004 0.000 2.357 312 W HA 0.512 5.169 4.660 -0.005 0.000 0.317 312 W C -1.701 174.671 176.519 -0.245 0.000 1.101 312 W CA -0.466 56.815 57.345 -0.107 0.000 1.380 312 W CB 0.406 29.912 29.460 0.076 0.000 1.266 312 W HN 0.326 nan 8.180 nan 0.000 0.419 313 V N 7.566 127.035 119.914 -0.742 0.000 2.435 313 V HA 0.401 4.520 4.120 -0.002 0.000 0.290 313 V C -0.028 175.649 176.094 -0.694 0.000 1.030 313 V CA -0.333 61.497 62.300 -0.783 0.000 0.881 313 V CB 1.227 32.115 31.823 -1.558 0.000 0.983 313 V HN 0.647 nan 8.190 nan 0.000 0.445 314 H N 2.422 121.404 119.070 -0.147 0.000 2.981 314 H HA 0.894 5.451 4.556 0.002 0.000 0.327 314 H C -1.276 174.316 175.328 0.440 0.000 1.342 314 H CA -1.277 54.819 56.048 0.079 0.000 1.123 314 H CB 2.207 32.039 29.762 0.116 0.000 1.851 314 H HN 0.441 nan 8.280 nan 0.000 0.531 315 K N 1.350 121.867 120.400 0.195 0.000 2.571 315 K HA 0.253 4.572 4.320 -0.002 0.000 0.252 315 K C -1.354 175.352 176.600 0.176 0.000 0.956 315 K CA -0.117 56.238 56.287 0.113 0.000 0.822 315 K CB 2.021 34.580 32.500 0.099 0.000 1.286 315 K HN 0.904 nan 8.250 nan 0.000 0.439 316 T N 0.091 114.766 114.554 0.201 0.000 2.913 316 T HA 0.826 5.175 4.350 -0.002 0.000 0.287 316 T C 0.362 175.163 174.700 0.169 0.000 1.008 316 T CA -0.483 61.778 62.100 0.268 0.000 1.067 316 T CB 1.551 70.493 68.868 0.124 0.000 0.996 316 T HN 0.604 nan 8.240 nan 0.000 0.513 317 G N -0.300 108.605 108.800 0.175 0.000 2.719 317 G HA2 0.750 4.709 3.960 -0.002 0.000 0.298 317 G HA3 0.750 4.709 3.960 -0.002 0.000 0.298 317 G C -1.433 173.557 174.900 0.150 0.000 1.411 317 G CA -0.641 44.560 45.100 0.168 0.000 0.991 317 G HN 1.128 nan 8.290 nan 0.000 0.509 318 A N 0.601 123.507 122.820 0.144 0.000 2.587 318 A HA 0.979 5.298 4.320 -0.002 0.000 0.293 318 A C 0.062 177.734 177.584 0.147 0.000 1.087 318 A CA 0.075 52.201 52.037 0.148 0.000 0.692 318 A CB 1.690 20.741 19.000 0.086 0.000 1.291 318 A HN 1.789 nan 8.150 nan 0.000 0.407 319 T N -2.294 112.382 114.554 0.203 0.000 2.724 319 T HA 0.626 4.975 4.350 -0.002 0.000 0.274 319 T C 1.344 176.146 174.700 0.170 0.000 0.984 319 T CA 0.217 62.416 62.100 0.165 0.000 1.024 319 T CB 0.865 69.885 68.868 0.253 0.000 1.320 319 T HN 1.522 nan 8.240 nan 0.000 0.555 320 G N -0.395 108.494 108.800 0.149 0.000 2.442 320 G HA2 0.172 4.131 3.960 -0.002 0.000 0.219 320 G HA3 0.172 4.131 3.960 -0.002 0.000 0.219 320 G C 1.155 176.147 174.900 0.154 0.000 1.141 320 G CA 0.647 45.823 45.100 0.126 0.000 0.763 320 G HN 1.159 nan 8.290 nan 0.000 0.554 321 G N -1.457 107.485 108.800 0.237 0.000 3.228 321 G HA2 0.478 4.437 3.960 -0.002 0.000 0.245 321 G HA3 0.478 4.437 3.960 -0.002 0.000 0.245 321 G C -0.384 174.523 174.900 0.011 0.000 1.051 321 G CA -0.438 44.735 45.100 0.122 0.000 0.809 321 G HN 0.188 nan 8.290 nan 0.000 0.531 322 F N -0.404 119.676 119.950 0.216 0.000 2.588 322 F HA 0.716 5.242 4.527 -0.002 0.000 0.314 322 F C 0.326 176.258 175.800 0.220 0.000 1.069 322 F CA -1.044 57.118 58.000 0.271 0.000 0.931 322 F CB 2.481 41.664 39.000 0.305 0.000 1.260 322 F HN 0.025 nan 8.300 nan 0.000 0.465 323 G N 0.687 109.748 108.800 0.435 0.000 2.687 323 G HA2 0.606 4.565 3.960 -0.002 0.000 0.301 323 G HA3 0.606 4.565 3.960 -0.002 0.000 0.301 323 G C -1.651 173.411 174.900 0.271 0.000 1.416 323 G CA -0.610 44.634 45.100 0.241 0.000 1.005 323 G HN 0.583 nan 8.290 nan 0.000 0.509 324 S N -0.067 115.766 115.700 0.221 0.000 2.671 324 S HA 0.823 5.292 4.470 -0.002 0.000 0.299 324 S C -1.738 173.048 174.600 0.309 0.000 1.116 324 S CA -0.681 57.671 58.200 0.253 0.000 0.912 324 S CB 2.077 65.422 63.200 0.242 0.000 1.130 324 S HN 0.727 nan 8.310 nan 0.000 0.501 325 Y N 0.254 120.657 120.300 0.172 0.000 2.480 325 Y HA 0.566 5.114 4.550 -0.004 0.000 0.329 325 Y C -1.934 174.116 175.900 0.249 0.000 1.127 325 Y CA -0.730 57.489 58.100 0.197 0.000 1.037 325 Y CB 0.962 39.538 38.460 0.193 0.000 1.320 325 Y HN 0.500 nan 8.280 nan 0.000 0.446 326 V N 4.410 124.164 119.914 -0.266 0.000 2.656 326 V HA 0.990 5.109 4.120 -0.002 0.000 0.307 326 V C -0.791 175.056 176.094 -0.413 0.000 1.051 326 V CA -0.292 61.940 62.300 -0.114 0.000 0.893 326 V CB 1.487 33.499 31.823 0.316 0.000 0.999 326 V HN 1.003 nan 8.190 nan 0.000 0.426 327 A N 4.522 127.145 122.820 -0.329 0.000 2.520 327 A HA 1.016 5.335 4.320 -0.002 0.000 0.298 327 A C -1.302 176.016 177.584 -0.443 0.000 1.051 327 A CA -0.499 51.207 52.037 -0.551 0.000 0.690 327 A CB 1.762 20.323 19.000 -0.732 0.000 1.281 327 A HN 1.427 nan 8.150 nan 0.000 0.402 328 F N -0.650 118.844 119.950 -0.759 0.000 2.668 328 F HA 0.848 5.376 4.527 0.001 0.000 0.309 328 F C -1.392 174.022 175.800 -0.643 0.000 1.117 328 F CA -1.336 56.284 58.000 -0.634 0.000 0.951 328 F CB 1.290 39.986 39.000 -0.506 0.000 1.323 328 F HN 0.299 nan 8.300 nan 0.000 0.451 329 I N 2.304 122.646 120.570 -0.381 0.000 2.495 329 I HA 0.328 4.497 4.170 -0.002 0.000 0.277 329 I C -2.177 173.791 176.117 -0.249 0.000 1.045 329 I CA -1.802 59.235 61.300 -0.440 0.000 1.135 329 I CB 1.825 39.398 38.000 -0.712 0.000 1.241 329 I HN 0.371 nan 8.210 nan 0.000 0.469 330 P HA -0.219 nan 4.420 nan 0.000 0.216 330 P C 1.509 178.728 177.300 -0.135 0.000 1.153 330 P CA 1.213 64.257 63.100 -0.093 0.000 0.858 330 P CB 0.398 32.058 31.700 -0.066 0.000 0.789 331 E N 0.179 120.293 120.200 -0.144 0.000 2.086 331 E HA -0.237 4.112 4.350 -0.002 0.000 0.200 331 E C 1.419 177.929 176.600 -0.149 0.000 1.012 331 E CA 1.692 58.020 56.400 -0.121 0.000 0.812 331 E CB -0.344 29.304 29.700 -0.085 0.000 0.743 331 E HN 0.006 nan 8.360 nan 0.000 0.453 332 K N 0.186 120.452 120.400 -0.224 0.000 2.444 332 K HA 0.020 4.339 4.320 -0.002 0.000 0.193 332 K C -0.246 176.220 176.600 -0.223 0.000 1.024 332 K CA 0.654 56.804 56.287 -0.228 0.000 1.077 332 K CB 0.274 32.586 32.500 -0.314 0.000 0.833 332 K HN 0.285 nan 8.250 nan 0.000 0.517 333 E N 0.463 120.543 120.200 -0.200 0.000 2.476 333 E HA -0.228 4.122 4.350 -0.002 0.000 0.251 333 E C -0.679 175.806 176.600 -0.192 0.000 1.130 333 E CA 0.211 56.497 56.400 -0.190 0.000 0.736 333 E CB -1.553 28.033 29.700 -0.191 0.000 1.298 333 E HN 0.035 nan 8.360 nan 0.000 0.400 334 L N -0.243 120.867 121.223 -0.187 0.000 2.410 334 L HA 0.808 5.147 4.340 -0.002 0.000 0.270 334 L C 0.075 176.863 176.870 -0.137 0.000 0.983 334 L CA 0.157 54.906 54.840 -0.151 0.000 0.822 334 L CB 2.079 44.025 42.059 -0.187 0.000 1.285 334 L HN 0.085 nan 8.230 nan 0.000 0.409 335 G N 4.027 112.782 108.800 -0.075 0.000 2.660 335 G HA2 0.657 4.616 3.960 -0.002 0.000 0.290 335 G HA3 0.657 4.616 3.960 -0.002 0.000 0.290 335 G C -2.187 172.709 174.900 -0.007 0.000 1.432 335 G CA -0.489 44.572 45.100 -0.065 0.000 0.807 335 G HN 0.770 nan 8.290 nan 0.000 0.485 336 I N -0.049 120.524 120.570 0.004 0.000 2.752 336 I HA 0.647 4.816 4.170 -0.002 0.000 0.295 336 I C -1.276 174.907 176.117 0.109 0.000 1.219 336 I CA -0.967 60.385 61.300 0.085 0.000 1.030 336 I CB 2.311 40.389 38.000 0.130 0.000 1.259 336 I HN 0.366 nan 8.210 nan 0.000 0.423 337 V N 7.297 127.309 119.914 0.165 0.000 2.540 337 V HA 0.546 4.665 4.120 -0.002 0.000 0.302 337 V C -0.418 175.811 176.094 0.225 0.000 1.035 337 V CA -0.472 61.945 62.300 0.195 0.000 0.873 337 V CB 1.790 33.739 31.823 0.209 0.000 0.992 337 V HN 0.652 nan 8.190 nan 0.000 0.428 338 M N 5.990 125.733 119.600 0.239 0.000 2.093 338 M HA 0.589 5.068 4.480 -0.002 0.000 0.297 338 M C -1.383 175.022 176.300 0.175 0.000 0.938 338 M CA -0.127 55.315 55.300 0.236 0.000 0.920 338 M CB 1.827 34.615 32.600 0.312 0.000 1.517 338 M HN 0.404 nan 8.290 nan 0.000 0.427 339 L N 2.911 124.145 121.223 0.019 0.000 2.333 339 L HA 0.979 5.318 4.340 -0.002 0.000 0.280 339 L C -0.368 176.402 176.870 -0.166 0.000 1.004 339 L CA -0.699 54.027 54.840 -0.191 0.000 0.820 339 L CB 1.721 43.339 42.059 -0.735 0.000 1.247 339 L HN 0.773 nan 8.230 nan 0.000 0.416 340 A N 1.990 124.946 122.820 0.227 0.000 2.435 340 A HA 0.606 4.925 4.320 -0.002 0.000 0.304 340 A C -0.308 177.621 177.584 0.575 0.000 1.064 340 A CA -0.740 51.543 52.037 0.410 0.000 0.727 340 A CB 1.299 20.531 19.000 0.387 0.000 1.284 340 A HN 0.759 nan 8.150 nan 0.000 0.415 341 N N 0.980 119.941 118.700 0.435 0.000 2.455 341 N HA 0.166 4.905 4.740 -0.002 0.000 0.258 341 N C -0.448 175.047 175.510 -0.025 0.000 1.158 341 N CA -0.097 52.909 53.050 -0.073 0.000 0.893 341 N CB 0.216 38.648 38.487 -0.092 0.000 1.173 341 N HN 0.594 nan 8.380 nan 0.000 0.503 342 K N 0.069 120.553 120.400 0.141 0.000 2.523 342 K HA 0.255 4.574 4.320 -0.002 0.000 0.257 342 K C -1.585 175.192 176.600 0.294 0.000 0.932 342 K CA -0.726 55.668 56.287 0.178 0.000 0.812 342 K CB 1.290 33.891 32.500 0.168 0.000 1.326 342 K HN -0.035 nan 8.250 nan 0.000 0.433 343 N N 3.807 122.642 118.700 0.224 0.000 2.439 343 N HA 0.123 4.862 4.740 -0.002 0.000 0.243 343 N C -1.468 174.156 175.510 0.190 0.000 1.088 343 N CA -0.081 53.082 53.050 0.188 0.000 0.940 343 N CB -0.072 38.496 38.487 0.135 0.000 1.180 343 N HN 0.474 nan 8.380 nan 0.000 0.505 344 Y N 1.488 121.829 120.300 0.069 0.000 2.567 344 Y HA 0.785 5.334 4.550 -0.002 0.000 0.333 344 Y C -2.509 173.408 175.900 0.028 0.000 1.106 344 Y CA -3.094 55.029 58.100 0.040 0.000 1.157 344 Y CB -0.006 38.471 38.460 0.028 0.000 1.277 344 Y HN 0.285 nan 8.280 nan 0.000 0.490 345 P HA 0.041 nan 4.420 nan 0.000 0.265 345 P C 0.000 177.203 177.300 -0.162 0.000 1.193 345 P CA 0.163 63.233 63.100 -0.051 0.000 0.765 345 P CB 0.753 32.465 31.700 0.020 0.000 0.823 346 N N 4.208 122.811 118.700 -0.163 0.000 2.061 346 N HA -0.150 4.589 4.740 -0.002 0.000 0.193 346 N C -0.889 174.528 175.510 -0.156 0.000 1.030 346 N CA 1.943 54.883 53.050 -0.184 0.000 0.856 346 N CB -1.986 36.422 38.487 -0.132 0.000 1.023 346 N HN 0.452 nan 8.380 nan 0.000 0.424 347 P HA -0.061 nan 4.420 nan 0.000 0.218 347 P C 1.046 178.318 177.300 -0.047 0.000 1.148 347 P CA 1.484 64.540 63.100 -0.073 0.000 0.822 347 P CB -0.071 31.596 31.700 -0.054 0.000 0.784 348 A N 0.019 122.839 122.820 0.001 0.000 1.930 348 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 348 A C 2.203 179.853 177.584 0.111 0.000 1.175 348 A CA 1.328 53.415 52.037 0.082 0.000 0.627 348 A CB -0.896 18.220 19.000 0.193 0.000 0.815 348 A HN 0.115 nan 8.150 nan 0.000 0.443 349 R N -0.548 119.973 120.500 0.035 0.000 2.066 349 R HA -0.067 4.272 4.340 -0.002 0.000 0.232 349 R C 1.989 178.197 176.300 -0.153 0.000 1.131 349 R CA 1.512 57.601 56.100 -0.018 0.000 0.955 349 R CB -0.749 29.412 30.300 -0.231 0.000 0.851 349 R HN 0.371 nan 8.270 nan 0.000 0.432 350 V N 1.721 121.452 119.914 -0.304 0.000 2.358 350 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 350 V C 2.025 178.180 176.094 0.101 0.000 1.047 350 V CA 1.902 64.081 62.300 -0.201 0.000 1.035 350 V CB -0.533 31.209 31.823 -0.136 0.000 0.658 350 V HN 0.262 nan 8.190 nan 0.000 0.452 351 D N 0.421 120.849 120.400 0.048 0.000 2.104 351 D HA -0.165 4.474 4.640 -0.002 0.000 0.194 351 D C 2.187 178.607 176.300 0.199 0.000 0.994 351 D CA 1.800 55.853 54.000 0.087 0.000 0.830 351 D CB -0.067 40.746 40.800 0.021 0.000 0.959 351 D HN 0.385 nan 8.370 nan 0.000 0.452 352 A N 0.732 123.652 122.820 0.168 0.000 1.873 352 A HA 0.003 4.322 4.320 -0.002 0.000 0.215 352 A C 2.401 180.143 177.584 0.263 0.000 1.186 352 A CA 2.461 54.605 52.037 0.178 0.000 0.616 352 A CB -0.953 18.123 19.000 0.127 0.000 0.823 352 A HN 0.286 nan 8.150 nan 0.000 0.442 353 A N -1.605 121.427 122.820 0.353 0.000 1.908 353 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 353 A C 1.991 179.913 177.584 0.563 0.000 1.181 353 A CA 1.606 53.936 52.037 0.489 0.000 0.627 353 A CB -0.948 18.515 19.000 0.772 0.000 0.818 353 A HN 0.813 nan 8.150 nan 0.000 0.445 354 W N 0.662 122.204 121.300 0.403 0.000 2.332 354 W HA -0.236 4.418 4.660 -0.010 0.000 0.321 354 W C 2.474 179.135 176.519 0.236 0.000 1.219 354 W CA 2.187 59.720 57.345 0.312 0.000 1.277 354 W CB -0.166 29.332 29.460 0.063 0.000 1.161 354 W HN 0.338 nan 8.180 nan 0.000 0.476 355 Q N 0.200 120.291 119.800 0.485 0.000 2.133 355 Q HA -0.251 4.088 4.340 -0.002 0.000 0.208 355 Q C 2.180 178.247 176.000 0.112 0.000 0.991 355 Q CA 2.428 58.406 55.803 0.291 0.000 0.867 355 Q CB -1.138 27.747 28.738 0.245 0.000 0.911 355 Q HN 0.506 nan 8.270 nan 0.000 0.417 356 I N 0.154 120.803 120.570 0.132 0.000 2.163 356 I HA -0.256 3.913 4.170 -0.002 0.000 0.240 356 I C 2.349 178.495 176.117 0.049 0.000 1.081 356 I CA 0.866 62.213 61.300 0.078 0.000 1.353 356 I CB -0.310 37.747 38.000 0.096 0.000 1.054 356 I HN 0.116 nan 8.210 nan 0.000 0.407 357 L N 0.412 121.682 121.223 0.078 0.000 2.141 357 L HA -0.205 4.134 4.340 -0.002 0.000 0.209 357 L C 2.287 179.138 176.870 -0.031 0.000 1.094 357 L CA 1.384 56.245 54.840 0.035 0.000 0.763 357 L CB -0.791 41.319 42.059 0.085 0.000 0.908 357 L HN 0.362 nan 8.230 nan 0.000 0.437 358 N N 0.589 119.188 118.700 -0.168 0.000 2.188 358 N HA -0.147 4.593 4.740 -0.002 0.000 0.184 358 N C 1.770 177.217 175.510 -0.105 0.000 1.018 358 N CA 1.471 54.354 53.050 -0.279 0.000 0.858 358 N CB 0.010 37.938 38.487 -0.931 0.000 0.989 358 N HN 0.250 nan 8.380 nan 0.000 0.426 359 A N -0.101 122.681 122.820 -0.064 0.000 2.015 359 A HA 0.035 4.354 4.320 -0.002 0.000 0.219 359 A C 2.080 179.673 177.584 0.014 0.000 1.163 359 A CA 0.834 52.864 52.037 -0.012 0.000 0.646 359 A CB -0.425 18.574 19.000 -0.002 0.000 0.806 359 A HN 0.370 nan 8.150 nan 0.000 0.448 360 L N -0.578 120.664 121.223 0.031 0.000 2.416 360 L HA 0.040 4.379 4.340 -0.002 0.000 0.216 360 L C 1.379 178.329 176.870 0.134 0.000 1.098 360 L CA -0.055 54.843 54.840 0.098 0.000 0.840 360 L CB -0.341 41.795 42.059 0.130 0.000 0.981 360 L HN 0.562 nan 8.230 nan 0.000 0.462 361 Q N 0.000 119.841 119.800 0.069 0.000 2.315 361 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 361 Q CA 0.000 55.837 55.803 0.056 0.000 1.022 361 Q CB 0.000 28.776 28.738 0.063 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481