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 3h1n_1_B DATA FIRST_RESID -8 DATA SEQUENCE GRENLYFQGX AYDLWYWDGI PGRGEFVRLA LEAGKIPYRD RAREPGEDXL DATA SEQUENCE DDXRRRRDTP PFAPPYLVAD GXTIAQTANI LLFLGVEHGL APPDRAGRLW DATA SEQUENCE VNQLQLTIAD LTAEAHDVHH PVAAGLYYED QQDVALRRAA DFRETRXPKF DATA SEQUENCE XQYFEQALDR PGGWLTDXGR WSYADLSLYH VVEGLLHAFP RRXRTLVHRY DATA SEQUENCE PRLXALHARV AELPELRGYL ASDRRLPFGD GIFRHYPELD GA 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 -8 G HA2 0.000 nan 3.960 nan 0.000 0.244 -8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -8 G C 0.000 174.901 174.900 0.001 0.000 0.946 -8 G CA 0.000 45.100 45.100 0.001 0.000 0.502 -7 R N -0.316 120.183 120.500 -0.000 0.000 2.080 -7 R HA -0.040 4.300 4.340 0.000 0.000 0.236 -7 R C 1.150 177.450 176.300 0.000 0.000 1.137 -7 R CA 1.477 57.578 56.100 0.001 0.000 0.943 -7 R CB -0.055 30.245 30.300 -0.001 0.000 0.846 -7 R HN 0.613 nan 8.270 nan 0.000 0.431 -6 E N 1.574 121.771 120.200 -0.005 0.000 2.290 -6 E HA -0.015 4.335 4.350 0.000 0.000 0.277 -6 E C -0.897 175.699 176.600 -0.006 0.000 1.035 -6 E CA -0.317 56.078 56.400 -0.008 0.000 0.873 -6 E CB 0.471 30.158 29.700 -0.021 0.000 1.029 -6 E HN 0.055 nan 8.360 nan 0.000 0.419 -5 N N 4.636 123.340 118.700 0.006 0.000 2.420 -5 N HA 0.132 4.872 4.740 0.000 0.000 0.262 -5 N C -0.679 174.845 175.510 0.023 0.000 1.144 -5 N CA 0.118 53.180 53.050 0.020 0.000 0.952 -5 N CB 0.397 38.903 38.487 0.032 0.000 1.081 -5 N HN 0.436 nan 8.380 nan 0.000 0.480 -4 L N 3.080 124.302 121.223 -0.001 0.000 2.375 -4 L HA 0.527 4.867 4.340 0.000 0.000 0.268 -4 L C -0.462 176.405 176.870 -0.005 0.000 1.058 -4 L CA -1.089 53.709 54.840 -0.072 0.000 0.803 -4 L CB 0.718 42.732 42.059 -0.074 0.000 1.212 -4 L HN 0.495 nan 8.230 nan 0.000 0.451 -3 Y N -0.554 119.669 120.300 -0.128 0.000 2.519 -3 Y HA 0.588 5.138 4.550 0.000 0.000 0.336 -3 Y C -0.593 175.188 175.900 -0.199 0.000 1.089 -3 Y CA -1.947 55.990 58.100 -0.270 0.000 1.025 -3 Y CB 0.549 38.793 38.460 -0.360 0.000 1.318 -3 Y HN 0.379 nan 8.280 nan 0.000 0.452 -2 F N 0.504 120.539 119.950 0.142 0.000 2.399 -2 F HA 0.416 4.943 4.527 0.000 0.000 0.313 -2 F C 0.515 176.402 175.800 0.145 0.000 1.202 -2 F CA -1.354 56.693 58.000 0.078 0.000 1.192 -2 F CB 0.459 39.494 39.000 0.059 0.000 1.256 -2 F HN 0.727 nan 8.300 nan 0.000 0.558 -1 Q N 1.003 121.026 119.800 0.371 0.000 2.283 -1 Q HA 0.425 4.765 4.340 0.000 0.000 0.301 -1 Q C 0.245 176.454 176.000 0.348 0.000 1.063 -1 Q CA 0.219 56.185 55.803 0.272 0.000 0.952 -1 Q CB -0.080 28.767 28.738 0.181 0.000 1.166 -1 Q HN 1.458 nan 8.270 nan 0.000 0.381 3 Y N 1.169 121.408 120.300 -0.102 0.000 2.457 3 Y HA 0.215 4.765 4.550 0.000 0.000 0.341 3 Y C 0.177 176.064 175.900 -0.022 0.000 1.240 3 Y CA -0.316 57.775 58.100 -0.016 0.000 1.437 3 Y CB 0.772 39.239 38.460 0.012 0.000 1.328 3 Y HN 0.560 nan 8.280 nan 0.000 0.588 4 D N 3.016 123.507 120.400 0.153 0.000 2.373 4 D HA 0.189 4.829 4.640 0.000 0.000 0.227 4 D C -0.984 175.269 176.300 -0.079 0.000 1.091 4 D CA -0.434 53.556 54.000 -0.018 0.000 0.840 4 D CB 1.599 42.413 40.800 0.025 0.000 1.060 4 D HN 0.203 nan 8.370 nan 0.000 0.502 5 L N 3.429 124.565 121.223 -0.146 0.000 2.276 5 L HA 0.403 4.743 4.340 0.000 0.000 0.286 5 L C -1.383 175.238 176.870 -0.416 0.000 1.061 5 L CA -0.468 54.274 54.840 -0.162 0.000 0.807 5 L CB 0.518 42.558 42.059 -0.032 0.000 1.177 5 L HN 0.274 nan 8.230 nan 0.000 0.429 6 W N 6.366 127.418 121.300 -0.413 0.000 2.296 6 W HA 0.493 5.153 4.660 0.000 0.000 0.316 6 W C -1.060 175.217 176.519 -0.403 0.000 1.022 6 W CA -0.233 56.764 57.345 -0.580 0.000 1.324 6 W CB 0.900 29.571 29.460 -1.315 0.000 1.227 6 W HN 0.422 nan 8.180 nan 0.000 0.409 7 Y N 1.518 121.705 120.300 -0.188 0.000 2.581 7 Y HA 0.383 4.933 4.550 0.000 0.000 0.337 7 Y C -0.668 175.157 175.900 -0.126 0.000 1.108 7 Y CA -2.292 55.692 58.100 -0.194 0.000 1.033 7 Y CB 1.066 39.489 38.460 -0.062 0.000 1.318 7 Y HN 0.373 nan 8.280 nan 0.000 0.459 8 W N 4.463 125.229 121.300 -0.890 0.000 2.480 8 W HA 0.038 4.699 4.660 0.000 0.000 0.337 8 W C 0.544 176.932 176.519 -0.218 0.000 1.201 8 W CA 0.355 57.385 57.345 -0.526 0.000 1.309 8 W CB 0.241 29.318 29.460 -0.638 0.000 1.168 8 W HN 0.477 nan 8.180 nan 0.000 0.566 9 D N 0.560 121.058 120.400 0.163 0.000 2.354 9 D HA 0.363 5.003 4.640 0.000 0.000 0.247 9 D C 1.191 177.570 176.300 0.133 0.000 1.138 9 D CA 0.967 55.046 54.000 0.132 0.000 0.958 9 D CB 1.361 42.220 40.800 0.099 0.000 1.144 9 D HN 0.534 nan 8.370 nan 0.000 0.458 10 G N 0.668 109.530 108.800 0.103 0.000 2.345 10 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 10 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 10 G C 0.476 175.427 174.900 0.085 0.000 1.058 10 G CA 0.381 45.529 45.100 0.079 0.000 0.632 10 G HN 0.784 nan 8.290 nan 0.000 0.508 11 I N -2.336 118.315 120.570 0.135 0.000 2.785 11 I HA 0.743 4.913 4.170 0.000 0.000 0.302 11 I C -1.842 174.406 176.117 0.218 0.000 1.069 11 I CA -2.714 58.684 61.300 0.163 0.000 1.045 11 I CB 1.999 40.117 38.000 0.196 0.000 1.236 11 I HN -0.099 nan 8.210 nan 0.000 0.429 12 P HA 0.068 nan 4.420 nan 0.000 0.215 12 P C 0.965 178.409 177.300 0.240 0.000 1.157 12 P CA 1.697 64.873 63.100 0.126 0.000 0.859 12 P CB -0.103 31.599 31.700 0.003 0.000 0.786 13 G N -0.105 108.910 108.800 0.359 0.000 2.578 13 G HA2 -0.359 3.601 3.960 0.000 0.000 0.284 13 G HA3 -0.359 3.601 3.960 0.000 0.000 0.284 13 G C 0.969 175.970 174.900 0.168 0.000 1.283 13 G CA 0.488 45.825 45.100 0.395 0.000 0.944 13 G HN 0.199 nan 8.290 nan 0.000 0.558 14 R N 0.679 121.186 120.500 0.011 0.000 2.148 14 R HA 0.011 4.351 4.340 0.000 0.000 0.223 14 R C 2.954 179.048 176.300 -0.344 0.000 1.088 14 R CA 1.253 57.346 56.100 -0.012 0.000 0.985 14 R CB -0.576 29.739 30.300 0.025 0.000 0.880 14 R HN 0.659 nan 8.270 nan 0.000 0.451 15 G N 0.959 109.047 108.800 -1.187 0.000 2.448 15 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 15 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 15 G C 1.266 175.957 174.900 -0.348 0.000 1.127 15 G CA 0.474 45.088 45.100 -0.810 0.000 0.766 15 G HN 0.230 nan 8.290 nan 0.000 0.552 16 E N 0.386 120.389 120.200 -0.327 0.000 2.160 16 E HA -0.105 4.245 4.350 0.000 0.000 0.195 16 E C 1.956 178.264 176.600 -0.486 0.000 0.991 16 E CA 0.828 56.975 56.400 -0.421 0.000 0.810 16 E CB -0.406 28.921 29.700 -0.621 0.000 0.742 16 E HN 0.502 nan 8.360 nan 0.000 0.466 17 F N -0.821 118.978 119.950 -0.251 0.000 2.171 17 F HA -0.152 4.375 4.527 0.000 0.000 0.300 17 F C 2.276 177.960 175.800 -0.193 0.000 1.090 17 F CA 0.905 58.807 58.000 -0.163 0.000 1.293 17 F CB -0.570 38.394 39.000 -0.060 0.000 1.013 17 F HN -0.046 nan 8.300 nan 0.000 0.486 18 V N -0.201 119.676 119.914 -0.061 0.000 2.379 18 V HA -0.226 3.894 4.120 0.000 0.000 0.245 18 V C 2.445 178.350 176.094 -0.315 0.000 1.044 18 V CA 1.786 63.983 62.300 -0.171 0.000 1.036 18 V CB -0.626 31.094 31.823 -0.172 0.000 0.664 18 V HN 0.183 nan 8.190 nan 0.000 0.453 19 R N -0.177 120.100 120.500 -0.373 0.000 2.081 19 R HA -0.117 4.223 4.340 0.000 0.000 0.235 19 R C 2.263 178.210 176.300 -0.588 0.000 1.131 19 R CA 1.508 57.284 56.100 -0.540 0.000 0.960 19 R CB -0.338 29.743 30.300 -0.366 0.000 0.856 19 R HN 0.433 nan 8.270 nan 0.000 0.436 20 L N -0.201 120.760 121.223 -0.436 0.000 2.012 20 L HA -0.175 4.165 4.340 0.000 0.000 0.210 20 L C 2.622 179.290 176.870 -0.338 0.000 1.073 20 L CA 1.451 56.059 54.840 -0.385 0.000 0.748 20 L CB -0.539 41.391 42.059 -0.216 0.000 0.891 20 L HN 0.333 nan 8.230 nan 0.000 0.431 21 A N -0.068 122.611 122.820 -0.234 0.000 1.902 21 A HA -0.150 4.170 4.320 0.000 0.000 0.217 21 A C 2.230 179.715 177.584 -0.166 0.000 1.181 21 A CA 1.406 53.367 52.037 -0.127 0.000 0.623 21 A CB -0.664 18.310 19.000 -0.043 0.000 0.818 21 A HN 0.359 nan 8.150 nan 0.000 0.443 22 L N -0.705 120.332 121.223 -0.310 0.000 2.056 22 L HA -0.149 4.191 4.340 0.000 0.000 0.207 22 L C 2.688 179.404 176.870 -0.257 0.000 1.078 22 L CA 1.191 55.823 54.840 -0.346 0.000 0.749 22 L CB -0.525 41.134 42.059 -0.666 0.000 0.901 22 L HN 0.364 nan 8.230 nan 0.000 0.433 23 E N 0.380 120.379 120.200 -0.335 0.000 2.028 23 E HA -0.193 4.157 4.350 0.000 0.000 0.191 23 E C 2.318 178.824 176.600 -0.156 0.000 0.988 23 E CA 1.478 57.728 56.400 -0.249 0.000 0.799 23 E CB -0.197 29.185 29.700 -0.531 0.000 0.755 23 E HN 0.459 nan 8.360 nan 0.000 0.447 24 A N 1.008 123.704 122.820 -0.206 0.000 1.930 24 A HA -0.040 4.280 4.320 0.000 0.000 0.217 24 A C 2.359 180.020 177.584 0.127 0.000 1.175 24 A CA 1.647 53.586 52.037 -0.163 0.000 0.627 24 A CB -0.760 17.893 19.000 -0.578 0.000 0.815 24 A HN 0.311 nan 8.150 nan 0.000 0.443 25 G N -1.227 107.672 108.800 0.165 0.000 2.848 25 G HA2 0.129 4.089 3.960 0.000 0.000 0.208 25 G HA3 0.129 4.089 3.960 0.000 0.000 0.208 25 G C 0.608 175.525 174.900 0.028 0.000 1.152 25 G CA 0.403 45.611 45.100 0.182 0.000 0.789 25 G HN 0.528 nan 8.290 nan 0.000 0.531 26 K N -0.664 119.731 120.400 -0.008 0.000 3.148 26 K HA -0.177 4.143 4.320 0.000 0.000 0.267 26 K C -0.439 176.100 176.600 -0.102 0.000 0.996 26 K CA 0.288 56.554 56.287 -0.034 0.000 0.737 26 K CB -1.552 30.946 32.500 -0.003 0.000 1.308 26 K HN 0.387 nan 8.250 nan 0.000 0.470 27 I N 1.278 121.746 120.570 -0.171 0.000 2.304 27 I HA 0.185 4.355 4.170 0.000 0.000 0.291 27 I C -1.976 173.975 176.117 -0.277 0.000 1.018 27 I CA -2.485 58.621 61.300 -0.324 0.000 1.260 27 I CB 0.952 38.654 38.000 -0.497 0.000 1.390 27 I HN -0.143 nan 8.210 nan 0.000 0.475 28 P HA 0.061 nan 4.420 nan 0.000 0.264 28 P C -1.393 175.657 177.300 -0.417 0.000 1.193 28 P CA 0.377 63.153 63.100 -0.540 0.000 0.763 28 P CB 0.149 31.188 31.700 -1.101 0.000 0.810 29 Y N 0.116 120.169 120.300 -0.412 0.000 2.609 29 Y HA 0.651 5.201 4.550 0.000 0.000 0.336 29 Y C -1.094 174.699 175.900 -0.180 0.000 1.129 29 Y CA -1.466 56.482 58.100 -0.253 0.000 1.040 29 Y CB 1.586 39.948 38.460 -0.165 0.000 1.310 29 Y HN 0.128 nan 8.280 nan 0.000 0.460 30 R N 1.702 122.061 120.500 -0.236 0.000 2.437 30 R HA 0.220 4.560 4.340 0.000 0.000 0.310 30 R C -1.504 174.646 176.300 -0.250 0.000 0.955 30 R CA -0.960 54.946 56.100 -0.322 0.000 0.851 30 R CB 1.614 31.788 30.300 -0.210 0.000 1.161 30 R HN 0.689 nan 8.270 nan 0.000 0.446 31 D N 3.142 123.377 120.400 -0.275 0.000 2.508 31 D HA 0.053 4.693 4.640 0.000 0.000 0.224 31 D C 0.818 176.939 176.300 -0.298 0.000 1.171 31 D CA -0.034 53.876 54.000 -0.149 0.000 1.006 31 D CB 0.536 41.323 40.800 -0.022 0.000 1.073 31 D HN 0.255 nan 8.370 nan 0.000 0.513 32 R N 1.772 121.927 120.500 -0.575 0.000 2.096 32 R HA -0.095 4.245 4.340 0.000 0.000 0.235 32 R C 1.683 177.650 176.300 -0.555 0.000 1.127 32 R CA 0.963 56.583 56.100 -0.800 0.000 0.968 32 R CB -0.632 28.606 30.300 -1.770 0.000 0.861 32 R HN 0.377 nan 8.270 nan 0.000 0.440 33 A N 0.892 123.458 122.820 -0.423 0.000 2.172 33 A HA -0.089 4.232 4.320 0.000 0.000 0.216 33 A C 1.856 179.419 177.584 -0.035 0.000 1.154 33 A CA 0.814 52.799 52.037 -0.086 0.000 0.701 33 A CB -0.209 18.795 19.000 0.007 0.000 0.789 33 A HN 0.228 nan 8.150 nan 0.000 0.465 34 R N 0.059 120.515 120.500 -0.074 0.000 2.280 34 R HA 0.106 4.446 4.340 0.000 0.000 0.195 34 R C -0.333 175.944 176.300 -0.039 0.000 0.935 34 R CA 0.053 56.135 56.100 -0.030 0.000 1.033 34 R CB 0.251 30.538 30.300 -0.022 0.000 0.964 34 R HN 0.576 nan 8.270 nan 0.000 0.489 35 E N 2.137 122.295 120.200 -0.070 0.000 2.313 35 E HA 0.164 4.514 4.350 0.000 0.000 0.276 35 E C -2.401 174.189 176.600 -0.017 0.000 1.031 35 E CA -2.238 54.128 56.400 -0.056 0.000 0.857 35 E CB 0.653 30.300 29.700 -0.088 0.000 1.040 35 E HN -0.136 nan 8.360 nan 0.000 0.408 36 P HA -0.032 nan 4.420 nan 0.000 0.264 36 P C 0.640 177.953 177.300 0.022 0.000 1.193 36 P CA 0.868 63.974 63.100 0.010 0.000 0.763 36 P CB 0.490 32.193 31.700 0.005 0.000 0.810 37 G N 1.611 110.433 108.800 0.037 0.000 2.217 37 G HA2 -0.197 3.763 3.960 0.000 0.000 0.246 37 G HA3 -0.197 3.763 3.960 0.000 0.000 0.246 37 G C 0.131 175.075 174.900 0.073 0.000 0.990 37 G CA -0.358 44.771 45.100 0.047 0.000 0.627 37 G HN 0.522 nan 8.290 nan 0.000 0.522 38 E N 1.153 121.406 120.200 0.089 0.000 2.331 38 E HA 0.492 4.842 4.350 0.000 0.000 0.272 38 E C -0.200 176.517 176.600 0.196 0.000 1.036 38 E CA -0.143 56.358 56.400 0.168 0.000 0.864 38 E CB 1.773 31.565 29.700 0.155 0.000 1.035 38 E HN 0.391 nan 8.360 nan 0.000 0.408 42 D N 0.948 121.292 120.400 -0.095 0.000 2.097 42 D HA -0.150 4.490 4.640 0.000 0.000 0.195 42 D C 0.880 177.074 176.300 -0.177 0.000 0.989 42 D CA 1.493 55.432 54.000 -0.102 0.000 0.827 42 D CB 0.335 41.102 40.800 -0.056 0.000 0.966 42 D HN 0.415 nan 8.370 nan 0.000 0.456 46 R N 1.008 121.416 120.500 -0.152 0.000 2.240 46 R HA 0.133 4.473 4.340 0.000 0.000 0.203 46 R C 0.497 176.718 176.300 -0.132 0.000 1.011 46 R CA 0.309 56.336 56.100 -0.121 0.000 1.007 46 R CB 0.013 30.249 30.300 -0.105 0.000 0.911 46 R HN -0.235 nan 8.270 nan 0.000 0.468 47 R N 1.601 121.988 120.500 -0.189 0.000 2.605 47 R HA 0.044 4.384 4.340 0.000 0.000 0.271 47 R C 0.771 176.978 176.300 -0.156 0.000 1.418 47 R CA 0.182 56.161 56.100 -0.201 0.000 1.102 47 R CB 0.086 30.183 30.300 -0.338 0.000 1.131 47 R HN 0.013 nan 8.270 nan 0.000 0.554 48 R N 1.048 121.483 120.500 -0.108 0.000 2.195 48 R HA 0.053 4.393 4.340 0.000 0.000 0.197 48 R C 0.575 176.835 176.300 -0.067 0.000 0.990 48 R CA 0.561 56.612 56.100 -0.082 0.000 1.048 48 R CB 0.335 30.596 30.300 -0.064 0.000 0.997 48 R HN 0.441 nan 8.270 nan 0.000 0.502 49 D N 0.536 120.898 120.400 -0.064 0.000 2.091 49 D HA -0.068 4.572 4.640 0.000 0.000 0.199 49 D C 0.478 176.745 176.300 -0.055 0.000 0.980 49 D CA 1.406 55.375 54.000 -0.051 0.000 0.831 49 D CB 0.250 41.023 40.800 -0.045 0.000 0.987 49 D HN 0.190 nan 8.370 nan 0.000 0.460 50 T N -0.639 113.873 114.554 -0.070 0.000 3.327 50 T HA 0.406 4.756 4.350 0.000 0.000 0.373 50 T C -2.808 171.832 174.700 -0.099 0.000 1.589 50 T CA -1.758 60.299 62.100 -0.071 0.000 1.497 50 T CB 1.392 70.220 68.868 -0.066 0.000 1.032 50 T HN -0.143 nan 8.240 nan 0.000 0.640 51 P HA 0.329 nan 4.420 nan 0.000 0.271 51 P C -2.547 174.678 177.300 -0.125 0.000 1.216 51 P CA -1.118 61.896 63.100 -0.144 0.000 0.771 51 P CB -0.001 31.636 31.700 -0.105 0.000 0.864 52 P HA 0.131 nan 4.420 nan 0.000 0.275 52 P C 0.495 177.782 177.300 -0.022 0.000 1.227 52 P CA -0.317 62.706 63.100 -0.128 0.000 0.781 52 P CB 0.403 31.917 31.700 -0.310 0.000 0.906 53 F N 1.993 121.908 119.950 -0.057 0.000 2.163 53 F HA 0.202 4.729 4.527 0.000 0.000 0.297 53 F C 0.671 176.477 175.800 0.010 0.000 1.094 53 F CA 1.398 59.385 58.000 -0.023 0.000 1.290 53 F CB -0.010 38.990 39.000 0.001 0.000 1.017 53 F HN 0.477 nan 8.300 nan 0.000 0.483 54 A N -1.071 121.797 122.820 0.081 0.000 2.601 54 A HA 0.588 4.908 4.320 0.000 0.000 0.291 54 A C -2.745 174.959 177.584 0.201 0.000 1.075 54 A CA -1.314 50.763 52.037 0.067 0.000 0.671 54 A CB 0.122 19.197 19.000 0.125 0.000 1.277 54 A HN -0.087 nan 8.150 nan 0.000 0.417 55 P HA 0.360 nan 4.420 nan 0.000 0.272 55 P C -2.538 175.015 177.300 0.421 0.000 1.223 55 P CA -0.743 62.523 63.100 0.276 0.000 0.784 55 P CB 0.035 31.639 31.700 -0.160 0.000 0.923 56 P HA 0.205 nan 4.420 nan 0.000 0.281 56 P C -1.446 176.008 177.300 0.256 0.000 1.249 56 P CA -0.109 63.158 63.100 0.279 0.000 0.810 56 P CB 0.501 32.236 31.700 0.058 0.000 1.008 57 Y N -0.144 120.230 120.300 0.122 0.000 2.553 57 Y HA 0.752 5.302 4.550 0.000 0.000 0.347 57 Y C -1.794 174.179 175.900 0.122 0.000 1.019 57 Y CA -1.755 56.394 58.100 0.080 0.000 1.032 57 Y CB 1.155 39.635 38.460 0.034 0.000 1.284 57 Y HN 0.190 nan 8.280 nan 0.000 0.466 58 L N 2.986 124.303 121.223 0.157 0.000 2.349 58 L HA 0.731 5.071 4.340 0.000 0.000 0.278 58 L C -1.465 175.445 176.870 0.067 0.000 0.996 58 L CA -0.747 54.126 54.840 0.054 0.000 0.825 58 L CB 1.887 43.920 42.059 -0.042 0.000 1.243 58 L HN 0.679 nan 8.230 nan 0.000 0.412 59 V N 4.809 124.795 119.914 0.121 0.000 2.348 59 V HA 0.855 4.975 4.120 0.000 0.000 0.270 59 V C 0.148 176.216 176.094 -0.043 0.000 1.037 59 V CA -0.143 62.208 62.300 0.086 0.000 0.872 59 V CB 0.635 32.597 31.823 0.232 0.000 1.002 59 V HN 0.891 nan 8.190 nan 0.000 0.464 60 A N 3.326 126.018 122.820 -0.214 0.000 2.437 60 A HA 0.672 4.992 4.320 0.000 0.000 0.293 60 A C -0.137 177.292 177.584 -0.258 0.000 1.038 60 A CA -0.536 51.247 52.037 -0.424 0.000 0.708 60 A CB 0.961 19.295 19.000 -1.110 0.000 1.251 60 A HN 0.752 nan 8.150 nan 0.000 0.409 61 D N 1.038 121.423 120.400 -0.025 0.000 2.708 61 D HA -0.081 4.560 4.640 0.000 0.000 0.236 61 D C 0.827 177.110 176.300 -0.029 0.000 1.146 61 D CA 2.928 56.947 54.000 0.032 0.000 0.662 61 D CB -1.265 39.575 40.800 0.066 0.000 1.059 61 D HN 2.239 nan 8.370 nan 0.000 0.428 65 I N 2.774 123.323 120.570 -0.035 0.000 2.362 65 I HA 0.793 4.963 4.170 0.000 0.000 0.289 65 I C 0.432 176.577 176.117 0.047 0.000 0.994 65 I CA -0.671 60.599 61.300 -0.051 0.000 1.158 65 I CB 1.499 39.408 38.000 -0.152 0.000 1.315 65 I HN 0.757 nan 8.210 nan 0.000 0.451 66 A N 5.054 127.902 122.820 0.046 0.000 2.387 66 A HA 0.822 5.142 4.320 0.000 0.000 0.298 66 A C -1.005 176.617 177.584 0.064 0.000 1.165 66 A CA -0.443 51.653 52.037 0.098 0.000 0.814 66 A CB 1.400 20.461 19.000 0.102 0.000 1.357 66 A HN 0.630 nan 8.150 nan 0.000 0.443 67 Q N -0.602 119.249 119.800 0.085 0.000 2.979 67 Q HA -0.116 4.224 4.340 0.000 0.000 0.108 67 Q C 0.687 176.699 176.000 0.019 0.000 1.574 67 Q CA 0.838 56.673 55.803 0.054 0.000 0.387 67 Q CB -1.554 27.203 28.738 0.031 0.000 0.612 67 Q HN 1.059 nan 8.270 nan 0.000 0.321 68 T N 1.280 115.837 114.554 0.004 0.000 2.624 68 T HA -0.248 4.102 4.350 0.000 0.000 0.268 68 T C 1.603 176.259 174.700 -0.073 0.000 1.041 68 T CA 2.224 64.301 62.100 -0.039 0.000 1.159 68 T CB -0.073 68.756 68.868 -0.064 0.000 0.863 68 T HN 0.744 nan 8.240 nan 0.000 0.434 69 A N 1.569 124.350 122.820 -0.065 0.000 1.933 69 A HA -0.153 4.167 4.320 0.000 0.000 0.218 69 A C 2.210 179.770 177.584 -0.040 0.000 1.175 69 A CA 1.981 53.989 52.037 -0.048 0.000 0.628 69 A CB -0.781 18.213 19.000 -0.010 0.000 0.814 69 A HN 0.487 nan 8.150 nan 0.000 0.444 70 N N 0.108 118.797 118.700 -0.017 0.000 2.106 70 N HA -0.064 4.676 4.740 0.000 0.000 0.188 70 N C 1.489 176.999 175.510 0.001 0.000 1.029 70 N CA 1.645 54.697 53.050 0.004 0.000 0.848 70 N CB -0.383 38.110 38.487 0.010 0.000 1.007 70 N HN 0.492 nan 8.380 nan 0.000 0.423 71 I N 0.287 120.846 120.570 -0.018 0.000 2.151 71 I HA -0.298 3.872 4.170 0.000 0.000 0.243 71 I C 2.009 178.095 176.117 -0.052 0.000 1.080 71 I CA 1.011 62.306 61.300 -0.008 0.000 1.339 71 I CB -0.288 37.695 38.000 -0.027 0.000 1.039 71 I HN 0.186 nan 8.210 nan 0.000 0.409 72 L N -0.377 120.710 121.223 -0.227 0.000 2.093 72 L HA -0.202 4.138 4.340 0.000 0.000 0.208 72 L C 2.542 179.022 176.870 -0.650 0.000 1.085 72 L CA 0.729 55.203 54.840 -0.610 0.000 0.755 72 L CB -0.489 40.992 42.059 -0.963 0.000 0.904 72 L HN 0.256 nan 8.230 nan 0.000 0.435 73 L N -0.315 120.753 121.223 -0.259 0.000 2.051 73 L HA -0.297 4.043 4.340 0.000 0.000 0.214 73 L C 2.388 179.302 176.870 0.073 0.000 1.076 73 L CA 1.901 56.758 54.840 0.029 0.000 0.758 73 L CB -0.614 41.500 42.059 0.091 0.000 0.890 73 L HN 0.185 nan 8.230 nan 0.000 0.433 74 F N -0.466 119.453 119.950 -0.051 0.000 2.102 74 F HA -0.201 4.326 4.527 0.000 0.000 0.298 74 F C 2.011 177.833 175.800 0.037 0.000 1.105 74 F CA 1.844 59.836 58.000 -0.014 0.000 1.239 74 F CB -0.446 38.528 39.000 -0.044 0.000 0.991 74 F HN 0.048 nan 8.300 nan 0.000 0.474 75 L N 0.041 121.139 121.223 -0.208 0.000 2.083 75 L HA -0.106 4.234 4.340 0.000 0.000 0.209 75 L C 2.805 179.631 176.870 -0.073 0.000 1.083 75 L CA 1.206 55.937 54.840 -0.182 0.000 0.752 75 L CB -1.683 40.327 42.059 -0.080 0.000 0.899 75 L HN 0.368 nan 8.230 nan 0.000 0.433 76 G N -0.335 108.478 108.800 0.021 0.000 2.418 76 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 76 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 76 G C 1.583 176.504 174.900 0.034 0.000 1.158 76 G CA 0.880 46.097 45.100 0.196 0.000 0.771 76 G HN 0.189 nan 8.290 nan 0.000 0.545 77 V N 0.335 120.228 119.914 -0.036 0.000 2.407 77 V HA -0.018 4.103 4.120 0.000 0.000 0.245 77 V C 2.542 178.536 176.094 -0.167 0.000 1.041 77 V CA 2.081 64.341 62.300 -0.067 0.000 1.040 77 V CB 0.223 32.034 31.823 -0.021 0.000 0.671 77 V HN 0.427 nan 8.190 nan 0.000 0.455 78 E N -0.666 119.326 120.200 -0.347 0.000 2.250 78 E HA -0.076 4.274 4.350 0.000 0.000 0.192 78 E C 1.795 178.067 176.600 -0.547 0.000 0.986 78 E CA 1.026 57.136 56.400 -0.482 0.000 0.849 78 E CB -0.016 29.211 29.700 -0.789 0.000 0.797 78 E HN 0.688 nan 8.360 nan 0.000 0.482 79 H N -1.358 117.578 119.070 -0.223 0.000 2.592 79 H HA 0.316 4.873 4.556 0.000 0.000 0.279 79 H C 0.589 175.840 175.328 -0.128 0.000 1.089 79 H CA 0.368 56.330 56.048 -0.143 0.000 1.150 79 H CB 0.945 30.635 29.762 -0.120 0.000 1.575 79 H HN 0.260 nan 8.280 nan 0.000 0.547 80 G N 1.949 110.713 108.800 -0.059 0.000 2.221 80 G HA2 -0.264 3.696 3.960 0.000 0.000 0.265 80 G HA3 -0.264 3.696 3.960 0.000 0.000 0.265 80 G C 0.838 175.657 174.900 -0.135 0.000 1.041 80 G CA 0.299 45.342 45.100 -0.095 0.000 0.807 80 G HN 0.423 nan 8.290 nan 0.000 0.502 81 L N -0.852 120.344 121.223 -0.046 0.000 2.612 81 L HA 0.548 4.888 4.340 0.000 0.000 0.230 81 L C 1.304 178.170 176.870 -0.007 0.000 1.140 81 L CA 0.719 55.541 54.840 -0.031 0.000 0.896 81 L CB -0.335 41.849 42.059 0.207 0.000 1.065 81 L HN 0.609 nan 8.230 nan 0.000 0.447 82 A N -0.746 122.047 122.820 -0.047 0.000 2.593 82 A HA 0.761 5.081 4.320 0.000 0.000 0.290 82 A C -2.691 174.845 177.584 -0.081 0.000 1.126 82 A CA -1.251 50.728 52.037 -0.097 0.000 0.695 82 A CB 0.898 19.884 19.000 -0.024 0.000 1.290 82 A HN -0.170 nan 8.150 nan 0.000 0.414 83 P HA 0.170 nan 4.420 nan 0.000 0.269 83 P C -1.926 175.361 177.300 -0.022 0.000 1.217 83 P CA -0.724 62.354 63.100 -0.036 0.000 0.783 83 P CB 0.278 31.985 31.700 0.011 0.000 0.898 84 P HA -0.046 nan 4.420 nan 0.000 0.231 84 P C -0.057 177.241 177.300 -0.003 0.000 1.168 84 P CA 1.086 64.173 63.100 -0.020 0.000 0.779 84 P CB 0.128 31.811 31.700 -0.028 0.000 0.844 85 D N -0.781 119.623 120.400 0.007 0.000 2.277 85 D HA 0.085 4.725 4.640 0.000 0.000 0.250 85 D C 1.030 177.349 176.300 0.031 0.000 1.032 85 D CA -0.807 53.202 54.000 0.016 0.000 0.947 85 D CB 2.063 42.872 40.800 0.015 0.000 1.159 85 D HN -0.157 nan 8.370 nan 0.000 0.460 86 R N 0.929 121.448 120.500 0.032 0.000 2.073 86 R HA -0.161 4.179 4.340 0.000 0.000 0.234 86 R C 2.088 178.425 176.300 0.062 0.000 1.134 86 R CA 1.764 57.891 56.100 0.044 0.000 0.952 86 R CB -0.547 29.774 30.300 0.036 0.000 0.850 86 R HN 0.608 nan 8.270 nan 0.000 0.433 87 A N 0.111 122.964 122.820 0.055 0.000 1.933 87 A HA -0.081 4.239 4.320 0.000 0.000 0.218 87 A C 2.339 179.996 177.584 0.122 0.000 1.175 87 A CA 1.744 53.823 52.037 0.070 0.000 0.628 87 A CB -1.178 17.840 19.000 0.031 0.000 0.814 87 A HN 0.607 nan 8.150 nan 0.000 0.444 88 G N -0.808 108.056 108.800 0.107 0.000 2.408 88 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 88 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 88 G C 1.773 176.766 174.900 0.154 0.000 1.150 88 G CA 0.882 46.075 45.100 0.156 0.000 0.776 88 G HN 0.553 nan 8.290 nan 0.000 0.542 89 R N -0.317 120.244 120.500 0.102 0.000 2.066 89 R HA 0.126 4.466 4.340 0.000 0.000 0.232 89 R C 2.619 178.987 176.300 0.113 0.000 1.131 89 R CA 0.835 56.987 56.100 0.086 0.000 0.955 89 R CB -0.421 29.925 30.300 0.077 0.000 0.851 89 R HN 0.309 nan 8.270 nan 0.000 0.432 90 L N -0.574 120.732 121.223 0.138 0.000 2.083 90 L HA -0.211 4.129 4.340 0.000 0.000 0.209 90 L C 2.404 179.409 176.870 0.226 0.000 1.083 90 L CA 1.210 56.144 54.840 0.157 0.000 0.752 90 L CB -0.525 41.620 42.059 0.143 0.000 0.899 90 L HN 0.474 nan 8.230 nan 0.000 0.433 91 W N 0.435 121.761 121.300 0.043 0.000 2.355 91 W HA -0.190 4.470 4.660 0.000 0.000 0.309 91 W C 2.130 178.680 176.519 0.052 0.000 1.206 91 W CA 1.327 58.705 57.345 0.054 0.000 1.284 91 W CB -0.007 29.477 29.460 0.040 0.000 1.145 91 W HN -0.094 nan 8.180 nan 0.000 0.502 92 V N 1.604 121.458 119.914 -0.101 0.000 2.343 92 V HA -0.364 3.756 4.120 0.000 0.000 0.247 92 V C 2.190 178.181 176.094 -0.172 0.000 1.051 92 V CA 2.439 64.553 62.300 -0.311 0.000 1.036 92 V CB -1.323 30.274 31.823 -0.376 0.000 0.654 92 V HN 0.255 nan 8.190 nan 0.000 0.451 93 N N 0.735 119.439 118.700 0.006 0.000 2.084 93 N HA -0.242 4.498 4.740 0.000 0.000 0.190 93 N C 2.027 177.575 175.510 0.062 0.000 1.030 93 N CA 2.139 55.250 53.050 0.101 0.000 0.849 93 N CB -0.264 38.298 38.487 0.125 0.000 1.012 93 N HN 0.748 nan 8.380 nan 0.000 0.423 94 Q N -0.145 119.685 119.800 0.050 0.000 2.119 94 Q HA -0.078 4.262 4.340 0.000 0.000 0.201 94 Q C 2.062 178.076 176.000 0.024 0.000 0.972 94 Q CA 1.027 56.868 55.803 0.064 0.000 0.847 94 Q CB -0.448 28.375 28.738 0.142 0.000 0.903 94 Q HN 0.376 nan 8.270 nan 0.000 0.433 95 L N 0.519 121.664 121.223 -0.130 0.000 2.012 95 L HA -0.234 4.106 4.340 0.000 0.000 0.210 95 L C 2.831 179.736 176.870 0.059 0.000 1.073 95 L CA 1.710 56.505 54.840 -0.075 0.000 0.748 95 L CB -0.438 41.393 42.059 -0.379 0.000 0.891 95 L HN 0.331 nan 8.230 nan 0.000 0.431 96 Q N 0.369 120.178 119.800 0.014 0.000 2.084 96 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 96 Q C 2.115 178.134 176.000 0.031 0.000 0.978 96 Q CA 1.722 57.559 55.803 0.057 0.000 0.844 96 Q CB -0.312 28.545 28.738 0.200 0.000 0.898 96 Q HN 0.464 nan 8.270 nan 0.000 0.426 97 L N -0.626 120.628 121.223 0.052 0.000 2.141 97 L HA -0.141 4.200 4.340 0.000 0.000 0.209 97 L C 2.141 179.056 176.870 0.074 0.000 1.094 97 L CA 1.489 56.354 54.840 0.042 0.000 0.763 97 L CB -0.490 41.599 42.059 0.049 0.000 0.908 97 L HN 0.250 nan 8.230 nan 0.000 0.437 98 T N -0.115 114.525 114.554 0.142 0.000 2.896 98 T HA -0.033 4.317 4.350 0.000 0.000 0.263 98 T C 1.929 176.811 174.700 0.303 0.000 1.050 98 T CA 0.947 63.197 62.100 0.249 0.000 1.140 98 T CB -0.070 68.958 68.868 0.268 0.000 0.877 98 T HN 0.175 nan 8.240 nan 0.000 0.457 99 I N 1.579 122.303 120.570 0.258 0.000 2.226 99 I HA -0.184 3.986 4.170 0.000 0.000 0.245 99 I C 2.898 178.981 176.117 -0.057 0.000 1.100 99 I CA 1.111 62.463 61.300 0.087 0.000 1.374 99 I CB -0.441 37.529 38.000 -0.051 0.000 1.057 99 I HN 0.189 nan 8.210 nan 0.000 0.413 100 A N 0.454 123.212 122.820 -0.103 0.000 1.930 100 A HA -0.216 4.104 4.320 0.000 0.000 0.217 100 A C 1.945 179.493 177.584 -0.061 0.000 1.175 100 A CA 1.857 53.809 52.037 -0.143 0.000 0.627 100 A CB -0.518 18.406 19.000 -0.127 0.000 0.815 100 A HN 0.344 nan 8.150 nan 0.000 0.443 101 D N -0.239 120.157 120.400 -0.007 0.000 2.104 101 D HA -0.157 4.483 4.640 0.000 0.000 0.194 101 D C 1.867 178.099 176.300 -0.113 0.000 0.994 101 D CA 1.506 55.524 54.000 0.029 0.000 0.830 101 D CB -0.494 40.424 40.800 0.197 0.000 0.959 101 D HN 0.374 nan 8.370 nan 0.000 0.452 102 L N 0.970 121.937 121.223 -0.427 0.000 2.046 102 L HA -0.128 4.212 4.340 0.000 0.000 0.208 102 L C 2.164 178.973 176.870 -0.102 0.000 1.077 102 L CA 1.800 56.261 54.840 -0.632 0.000 0.747 102 L CB -1.027 40.529 42.059 -0.838 0.000 0.896 102 L HN -0.067 nan 8.230 nan 0.000 0.432 103 T N 0.085 114.635 114.554 -0.007 0.000 2.684 103 T HA -0.174 4.176 4.350 0.000 0.000 0.267 103 T C 1.911 176.569 174.700 -0.070 0.000 1.036 103 T CA 1.536 63.676 62.100 0.066 0.000 1.148 103 T CB -0.603 68.367 68.868 0.170 0.000 0.863 103 T HN 0.548 nan 8.240 nan 0.000 0.436 104 A N 1.469 124.260 122.820 -0.047 0.000 1.933 104 A HA -0.139 4.181 4.320 0.000 0.000 0.218 104 A C 2.195 179.752 177.584 -0.045 0.000 1.175 104 A CA 1.556 53.573 52.037 -0.033 0.000 0.628 104 A CB -0.497 18.499 19.000 -0.007 0.000 0.814 104 A HN 0.574 nan 8.150 nan 0.000 0.444 105 E N -0.348 119.817 120.200 -0.058 0.000 2.106 105 E HA -0.083 4.267 4.350 0.000 0.000 0.192 105 E C 2.240 178.544 176.600 -0.494 0.000 0.984 105 E CA 0.799 57.122 56.400 -0.130 0.000 0.806 105 E CB -0.253 29.524 29.700 0.128 0.000 0.750 105 E HN 0.628 nan 8.360 nan 0.000 0.458 106 A N 1.219 123.807 122.820 -0.387 0.000 2.015 106 A HA -0.209 4.112 4.320 0.000 0.000 0.219 106 A C 2.000 179.354 177.584 -0.384 0.000 1.163 106 A CA 1.402 53.186 52.037 -0.421 0.000 0.646 106 A CB -0.594 18.394 19.000 -0.019 0.000 0.806 106 A HN 0.346 nan 8.150 nan 0.000 0.448 107 H N -0.426 118.379 119.070 -0.442 0.000 2.355 107 H HA -0.063 4.493 4.556 0.000 0.000 0.303 107 H C 0.834 175.788 175.328 -0.623 0.000 1.061 107 H CA 1.436 57.178 56.048 -0.510 0.000 1.368 107 H CB -0.026 29.575 29.762 -0.269 0.000 1.412 107 H HN 0.334 nan 8.280 nan 0.000 0.523 108 D N 1.002 121.184 120.400 -0.362 0.000 2.310 108 D HA -0.103 4.537 4.640 0.000 0.000 0.212 108 D C 2.366 178.483 176.300 -0.305 0.000 0.965 108 D CA 0.946 54.785 54.000 -0.269 0.000 0.879 108 D CB -0.065 40.697 40.800 -0.063 0.000 0.921 108 D HN 0.428 nan 8.370 nan 0.000 0.510 109 V N 0.167 119.835 119.914 -0.411 0.000 2.407 109 V HA -0.240 3.880 4.120 0.000 0.000 0.248 109 V C 1.854 177.908 176.094 -0.066 0.000 1.055 109 V CA 2.021 64.187 62.300 -0.224 0.000 1.049 109 V CB -1.118 30.581 31.823 -0.206 0.000 0.662 109 V HN 0.324 nan 8.190 nan 0.000 0.455 110 H N -1.936 117.130 119.070 -0.006 0.000 2.648 110 H HA 0.352 4.908 4.556 0.000 0.000 0.265 110 H C 1.117 176.432 175.328 -0.022 0.000 0.961 110 H CA 0.421 56.497 56.048 0.046 0.000 1.185 110 H CB -0.489 29.275 29.762 0.003 0.000 1.449 110 H HN 0.591 nan 8.280 nan 0.000 0.523 111 H N 1.703 120.655 119.070 -0.198 0.000 2.386 111 H HA 0.150 4.706 4.556 0.000 0.000 0.232 111 H C -1.969 173.299 175.328 -0.099 0.000 1.416 111 H CA -1.501 54.478 56.048 -0.114 0.000 1.285 111 H CB 1.414 31.049 29.762 -0.210 0.000 1.625 111 H HN 0.370 nan 8.280 nan 0.000 0.521 112 P HA -0.059 nan 4.420 nan 0.000 0.225 112 P C 1.366 178.678 177.300 0.021 0.000 1.156 112 P CA 0.487 63.588 63.100 0.002 0.000 0.787 112 P CB 0.820 32.520 31.700 -0.002 0.000 0.802 113 V N -0.343 119.582 119.914 0.018 0.000 2.492 113 V HA 0.318 4.438 4.120 0.000 0.000 0.241 113 V C 1.203 177.325 176.094 0.046 0.000 1.041 113 V CA 1.320 63.632 62.300 0.020 0.000 1.057 113 V CB -0.641 31.180 31.823 -0.003 0.000 0.711 113 V HN 0.154 nan 8.190 nan 0.000 0.468 114 A N -1.221 121.646 122.820 0.078 0.000 2.512 114 A HA 0.741 5.061 4.320 0.000 0.000 0.294 114 A C 0.462 178.170 177.584 0.207 0.000 1.054 114 A CA 0.200 52.299 52.037 0.105 0.000 0.756 114 A CB 1.196 20.231 19.000 0.057 0.000 1.293 114 A HN 0.312 nan 8.150 nan 0.000 0.395 115 A N 1.530 124.468 122.820 0.196 0.000 2.019 115 A HA 0.208 4.528 4.320 0.000 0.000 0.219 115 A C 1.880 179.532 177.584 0.114 0.000 1.164 115 A CA 2.375 54.535 52.037 0.205 0.000 0.644 115 A CB -0.504 18.586 19.000 0.150 0.000 0.805 115 A HN 1.844 nan 8.150 nan 0.000 0.449 116 G N -1.212 107.625 108.800 0.062 0.000 2.920 116 G HA2 0.367 4.327 3.960 0.000 0.000 0.208 116 G HA3 0.367 4.327 3.960 0.000 0.000 0.208 116 G C 0.454 175.294 174.900 -0.099 0.000 1.159 116 G CA -0.078 45.004 45.100 -0.031 0.000 0.784 116 G HN 0.379 nan 8.290 nan 0.000 0.535 117 L N -0.293 120.920 121.223 -0.016 0.000 2.334 117 L HA 0.480 4.820 4.340 0.000 0.000 0.270 117 L C -0.362 176.466 176.870 -0.070 0.000 1.018 117 L CA -1.498 53.267 54.840 -0.125 0.000 0.811 117 L CB 1.247 43.278 42.059 -0.046 0.000 1.271 117 L HN -0.010 nan 8.230 nan 0.000 0.443 118 Y N -0.216 120.125 120.300 0.068 0.000 2.379 118 Y HA -0.082 4.468 4.550 0.000 0.000 0.337 118 Y C 0.937 176.780 175.900 -0.094 0.000 1.238 118 Y CA 0.065 58.202 58.100 0.061 0.000 1.405 118 Y CB 0.080 38.559 38.460 0.032 0.000 1.310 118 Y HN 0.412 nan 8.280 nan 0.000 0.569 119 Y N 1.488 121.745 120.300 -0.072 0.000 2.114 119 Y HA -0.301 4.249 4.550 0.000 0.000 0.282 119 Y C 1.783 177.565 175.900 -0.197 0.000 1.165 119 Y CA 2.248 60.172 58.100 -0.294 0.000 1.148 119 Y CB -0.157 38.149 38.460 -0.257 0.000 0.972 119 Y HN 0.687 nan 8.280 nan 0.000 0.504 120 E N 0.275 120.283 120.200 -0.320 0.000 2.160 120 E HA -0.186 4.164 4.350 0.000 0.000 0.195 120 E C 1.609 178.022 176.600 -0.311 0.000 0.991 120 E CA 1.599 57.755 56.400 -0.408 0.000 0.810 120 E CB -0.302 29.289 29.700 -0.182 0.000 0.742 120 E HN 0.570 nan 8.360 nan 0.000 0.466 121 D N -0.124 120.173 120.400 -0.172 0.000 2.355 121 D HA -0.057 4.583 4.640 0.000 0.000 0.218 121 D C 0.743 176.953 176.300 -0.151 0.000 1.004 121 D CA 0.492 54.423 54.000 -0.115 0.000 0.880 121 D CB 0.154 40.944 40.800 -0.017 0.000 0.911 121 D HN 0.462 nan 8.370 nan 0.000 0.528 122 Q N -0.356 119.303 119.800 -0.236 0.000 2.089 122 Q HA 0.164 4.504 4.340 0.000 0.000 0.248 122 Q C 1.228 177.068 176.000 -0.267 0.000 0.828 122 Q CA -0.175 55.510 55.803 -0.197 0.000 1.102 122 Q CB 0.242 28.897 28.738 -0.139 0.000 1.221 122 Q HN 0.006 nan 8.270 nan 0.000 0.455 123 Q N 1.317 120.858 119.800 -0.432 0.000 2.084 123 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 123 Q C 0.586 176.462 176.000 -0.207 0.000 0.978 123 Q CA 2.128 57.627 55.803 -0.506 0.000 0.844 123 Q CB 0.256 28.603 28.738 -0.651 0.000 0.898 123 Q HN 0.430 nan 8.270 nan 0.000 0.426 124 D N -0.213 120.095 120.400 -0.154 0.000 2.123 124 D HA -0.148 4.492 4.640 0.000 0.000 0.196 124 D C 1.980 178.254 176.300 -0.044 0.000 0.992 124 D CA 1.218 55.170 54.000 -0.079 0.000 0.833 124 D CB -0.204 40.556 40.800 -0.068 0.000 0.954 124 D HN 0.154 nan 8.370 nan 0.000 0.455 125 V N 1.515 121.399 119.914 -0.050 0.000 2.358 125 V HA -0.207 3.913 4.120 0.000 0.000 0.246 125 V C 2.588 178.687 176.094 0.008 0.000 1.047 125 V CA 1.656 63.944 62.300 -0.019 0.000 1.035 125 V CB -0.883 30.924 31.823 -0.026 0.000 0.658 125 V HN 0.177 nan 8.190 nan 0.000 0.452 126 A N 0.038 122.865 122.820 0.011 0.000 1.908 126 A HA -0.202 4.118 4.320 0.000 0.000 0.218 126 A C 2.230 179.878 177.584 0.106 0.000 1.181 126 A CA 1.971 54.060 52.037 0.086 0.000 0.627 126 A CB -0.611 18.511 19.000 0.203 0.000 0.818 126 A HN 0.517 nan 8.150 nan 0.000 0.445 127 L N -1.228 120.039 121.223 0.073 0.000 2.042 127 L HA -0.230 4.110 4.340 0.000 0.000 0.210 127 L C 2.905 179.826 176.870 0.084 0.000 1.076 127 L CA 1.693 56.583 54.840 0.084 0.000 0.749 127 L CB -0.461 41.625 42.059 0.046 0.000 0.893 127 L HN 0.369 nan 8.230 nan 0.000 0.432 128 R N -0.409 120.127 120.500 0.060 0.000 2.066 128 R HA -0.154 4.186 4.340 0.000 0.000 0.232 128 R C 2.430 178.775 176.300 0.075 0.000 1.131 128 R CA 1.350 57.484 56.100 0.057 0.000 0.955 128 R CB -0.330 29.991 30.300 0.036 0.000 0.851 128 R HN 0.203 nan 8.270 nan 0.000 0.432 129 R N 0.895 121.440 120.500 0.075 0.000 2.081 129 R HA -0.116 4.224 4.340 0.000 0.000 0.235 129 R C 2.157 178.541 176.300 0.140 0.000 1.131 129 R CA 1.589 57.742 56.100 0.087 0.000 0.960 129 R CB -0.303 30.030 30.300 0.054 0.000 0.856 129 R HN 0.242 nan 8.270 nan 0.000 0.436 130 A N 0.562 123.485 122.820 0.171 0.000 1.940 130 A HA -0.132 4.188 4.320 0.000 0.000 0.219 130 A C 2.381 180.097 177.584 0.220 0.000 1.176 130 A CA 1.746 53.939 52.037 0.260 0.000 0.631 130 A CB -0.948 18.245 19.000 0.321 0.000 0.814 130 A HN 0.552 nan 8.150 nan 0.000 0.446 131 A N -0.167 122.747 122.820 0.156 0.000 1.908 131 A HA -0.222 4.099 4.320 0.000 0.000 0.218 131 A C 1.864 179.506 177.584 0.097 0.000 1.181 131 A CA 2.249 54.355 52.037 0.115 0.000 0.627 131 A CB -0.690 18.362 19.000 0.086 0.000 0.818 131 A HN 0.562 nan 8.150 nan 0.000 0.445 132 D N -1.801 118.663 120.400 0.108 0.000 2.149 132 D HA -0.122 4.518 4.640 0.000 0.000 0.201 132 D C 1.614 177.984 176.300 0.116 0.000 0.972 132 D CA 1.159 55.216 54.000 0.095 0.000 0.835 132 D CB -0.224 40.633 40.800 0.095 0.000 0.966 132 D HN 0.342 nan 8.370 nan 0.000 0.476 133 F N 1.251 121.197 119.950 -0.008 0.000 2.102 133 F HA -0.008 4.519 4.527 0.000 0.000 0.298 133 F C 2.216 177.951 175.800 -0.109 0.000 1.105 133 F CA 1.401 59.371 58.000 -0.049 0.000 1.239 133 F CB -0.134 38.815 39.000 -0.086 0.000 0.991 133 F HN -0.153 nan 8.300 nan 0.000 0.474 134 R N 0.125 120.559 120.500 -0.110 0.000 2.066 134 R HA -0.128 4.212 4.340 0.000 0.000 0.232 134 R C 2.174 178.397 176.300 -0.128 0.000 1.131 134 R CA 1.890 57.869 56.100 -0.201 0.000 0.955 134 R CB -0.477 29.805 30.300 -0.029 0.000 0.851 134 R HN 0.399 nan 8.270 nan 0.000 0.432 135 E N -0.777 119.395 120.200 -0.046 0.000 2.076 135 E HA -0.110 4.241 4.350 0.000 0.000 0.190 135 E C 1.891 178.471 176.600 -0.034 0.000 0.979 135 E CA 1.736 58.124 56.400 -0.019 0.000 0.807 135 E CB 0.180 29.887 29.700 0.011 0.000 0.761 135 E HN 0.426 nan 8.360 nan 0.000 0.454 136 T N -1.789 112.740 114.554 -0.042 0.000 3.056 136 T HA 0.173 4.523 4.350 0.000 0.000 0.243 136 T C 1.158 175.812 174.700 -0.076 0.000 0.995 136 T CA -0.501 61.573 62.100 -0.044 0.000 1.091 136 T CB 0.303 69.158 68.868 -0.022 0.000 0.990 136 T HN -0.205 nan 8.240 nan 0.000 0.464 140 K N -0.228 120.123 120.400 -0.081 0.000 2.002 140 K HA 0.005 4.325 4.320 0.000 0.000 0.209 140 K C 0.709 177.183 176.600 -0.210 0.000 1.048 140 K CA 0.858 57.045 56.287 -0.167 0.000 0.930 140 K CB -0.251 32.079 32.500 -0.284 0.000 0.714 140 K HN -0.041 nan 8.250 nan 0.000 0.438 144 Y N 0.584 120.763 120.300 -0.201 0.000 2.128 144 Y HA -0.159 4.391 4.550 0.000 0.000 0.284 144 Y C 1.325 177.100 175.900 -0.208 0.000 1.154 144 Y CA 2.438 60.380 58.100 -0.265 0.000 1.149 144 Y CB -0.249 37.931 38.460 -0.466 0.000 0.976 144 Y HN 0.203 nan 8.280 nan 0.000 0.505 145 F N 0.498 120.447 119.950 -0.001 0.000 2.171 145 F HA -0.100 4.427 4.527 0.000 0.000 0.300 145 F C 2.438 178.206 175.800 -0.054 0.000 1.090 145 F CA 1.561 59.524 58.000 -0.062 0.000 1.293 145 F CB -1.067 37.953 39.000 0.034 0.000 1.013 145 F HN 0.104 nan 8.300 nan 0.000 0.486 146 E N 0.209 120.477 120.200 0.112 0.000 2.085 146 E HA -0.207 4.143 4.350 0.000 0.000 0.194 146 E C 2.072 178.715 176.600 0.072 0.000 0.994 146 E CA 1.454 57.930 56.400 0.127 0.000 0.801 146 E CB -0.141 29.694 29.700 0.224 0.000 0.743 146 E HN 0.223 nan 8.360 nan 0.000 0.453 147 Q N -0.365 119.436 119.800 0.002 0.000 2.137 147 Q HA 0.076 4.416 4.340 0.000 0.000 0.198 147 Q C 2.191 178.176 176.000 -0.026 0.000 0.960 147 Q CA 1.349 57.138 55.803 -0.023 0.000 0.847 147 Q CB -0.667 28.042 28.738 -0.048 0.000 0.915 147 Q HN 0.383 nan 8.270 nan 0.000 0.448 148 A N 0.828 123.601 122.820 -0.078 0.000 1.978 148 A HA -0.120 4.200 4.320 0.000 0.000 0.220 148 A C 2.019 179.729 177.584 0.210 0.000 1.170 148 A CA 1.055 53.160 52.037 0.114 0.000 0.636 148 A CB -0.626 18.427 19.000 0.088 0.000 0.810 148 A HN 0.332 nan 8.150 nan 0.000 0.448 149 L N -0.315 120.996 121.223 0.147 0.000 2.599 149 L HA 0.024 4.364 4.340 0.000 0.000 0.230 149 L C 0.457 177.383 176.870 0.093 0.000 1.141 149 L CA 0.020 54.945 54.840 0.141 0.000 0.877 149 L CB -0.173 41.962 42.059 0.126 0.000 1.009 149 L HN 0.190 nan 8.230 nan 0.000 0.447 150 D N 2.260 122.702 120.400 0.069 0.000 2.608 150 D HA 0.095 4.735 4.640 0.000 0.000 0.224 150 D C 0.159 176.479 176.300 0.033 0.000 1.123 150 D CA -0.002 54.023 54.000 0.041 0.000 1.030 150 D CB 0.019 40.833 40.800 0.024 0.000 1.093 150 D HN 0.276 nan 8.370 nan 0.000 0.497 151 R N 0.694 121.221 120.500 0.044 0.000 2.692 151 R HA 0.591 4.931 4.340 0.000 0.000 0.269 151 R C -2.965 173.359 176.300 0.040 0.000 1.030 151 R CA -1.443 54.681 56.100 0.040 0.000 0.882 151 R CB 0.396 30.733 30.300 0.061 0.000 1.250 151 R HN -0.084 nan 8.270 nan 0.000 0.465 152 P HA 0.199 nan 4.420 nan 0.000 0.272 152 P C 0.408 177.737 177.300 0.048 0.000 1.223 152 P CA 0.796 63.913 63.100 0.029 0.000 0.784 152 P CB 1.013 32.727 31.700 0.024 0.000 0.923 153 G N 0.337 109.151 108.800 0.023 0.000 2.231 153 G HA2 -0.022 3.938 3.960 0.000 0.000 0.206 153 G HA3 -0.022 3.938 3.960 0.000 0.000 0.206 153 G C 0.750 175.595 174.900 -0.092 0.000 0.996 153 G CA 0.211 45.335 45.100 0.039 0.000 0.645 153 G HN 1.122 nan 8.290 nan 0.000 0.498 154 G N -1.306 107.413 108.800 -0.136 0.000 2.153 154 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 154 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 154 G C 0.281 174.879 174.900 -0.503 0.000 0.994 154 G CA 1.021 45.921 45.100 -0.333 0.000 0.698 154 G HN 1.313 nan 8.290 nan 0.000 0.521 155 W N -2.043 119.310 121.300 0.089 0.000 3.055 155 W HA 0.664 5.324 4.660 0.000 0.000 0.340 155 W C 1.295 177.886 176.519 0.120 0.000 1.180 155 W CA -1.187 56.220 57.345 0.103 0.000 1.077 155 W CB 0.533 30.055 29.460 0.104 0.000 1.479 155 W HN -0.127 nan 8.180 nan 0.000 0.593 156 L N 0.794 122.273 121.223 0.427 0.000 2.291 156 L HA 0.015 4.355 4.340 0.000 0.000 0.214 156 L C 1.203 178.321 176.870 0.413 0.000 1.120 156 L CA 1.073 56.103 54.840 0.316 0.000 0.799 156 L CB -0.676 41.472 42.059 0.147 0.000 0.925 156 L HN 0.483 nan 8.230 nan 0.000 0.446 157 T N -4.684 110.075 114.554 0.341 0.000 2.910 157 T HA 0.364 4.715 4.350 0.000 0.000 0.287 157 T C -0.403 174.434 174.700 0.228 0.000 1.050 157 T CA -1.046 61.244 62.100 0.317 0.000 1.011 157 T CB 2.292 71.279 68.868 0.198 0.000 1.195 157 T HN -0.150 nan 8.240 nan 0.000 0.540 161 R N -0.967 119.446 120.500 -0.145 0.000 2.741 161 R HA 0.489 4.829 4.340 0.000 0.000 0.274 161 R C -0.361 175.266 176.300 -1.121 0.000 1.029 161 R CA -1.340 54.466 56.100 -0.491 0.000 0.880 161 R CB 0.289 30.285 30.300 -0.508 0.000 1.264 161 R HN 0.285 nan 8.270 nan 0.000 0.465 162 W N 1.427 121.784 121.300 -1.571 0.000 2.170 162 W HA 0.385 5.045 4.660 0.000 0.000 0.342 162 W C -0.605 175.525 176.519 -0.650 0.000 1.294 162 W CA -0.049 56.390 57.345 -1.509 0.000 1.246 162 W CB -0.051 28.584 29.460 -1.376 0.000 1.156 162 W HN 0.724 nan 8.180 nan 0.000 0.572 163 S N 2.107 117.732 115.700 -0.125 0.000 2.726 163 S HA 0.369 4.839 4.470 0.000 0.000 0.308 163 S C 0.678 175.398 174.600 0.201 0.000 1.115 163 S CA -0.350 57.807 58.200 -0.072 0.000 0.965 163 S CB 0.981 64.039 63.200 -0.237 0.000 1.145 163 S HN 0.630 nan 8.310 nan 0.000 0.532 164 Y N -0.633 119.780 120.300 0.188 0.000 2.333 164 Y HA 0.198 4.748 4.550 0.000 0.000 0.290 164 Y C 2.243 178.204 175.900 0.102 0.000 1.144 164 Y CA 0.713 58.913 58.100 0.167 0.000 1.228 164 Y CB -1.293 37.234 38.460 0.111 0.000 0.985 164 Y HN 0.686 nan 8.280 nan 0.000 0.542 165 A N 1.151 123.879 122.820 -0.153 0.000 1.972 165 A HA -0.177 4.144 4.320 0.000 0.000 0.219 165 A C 1.931 179.532 177.584 0.027 0.000 1.169 165 A CA 1.713 53.712 52.037 -0.063 0.000 0.635 165 A CB -0.775 18.074 19.000 -0.251 0.000 0.810 165 A HN 0.598 nan 8.150 nan 0.000 0.446 166 D N 0.268 120.708 120.400 0.066 0.000 2.117 166 D HA -0.131 4.509 4.640 0.000 0.000 0.197 166 D C 1.964 178.369 176.300 0.176 0.000 0.987 166 D CA 1.313 55.416 54.000 0.171 0.000 0.829 166 D CB -0.227 40.736 40.800 0.272 0.000 0.961 166 D HN 0.476 nan 8.370 nan 0.000 0.460 167 L N 0.910 122.203 121.223 0.117 0.000 2.056 167 L HA -0.130 4.210 4.340 0.000 0.000 0.207 167 L C 2.658 179.695 176.870 0.279 0.000 1.078 167 L CA 0.765 55.661 54.840 0.092 0.000 0.749 167 L CB -0.469 41.550 42.059 -0.067 0.000 0.901 167 L HN -0.083 nan 8.230 nan 0.000 0.433 168 S N 0.257 116.142 115.700 0.308 0.000 2.382 168 S HA -0.160 4.310 4.470 0.000 0.000 0.228 168 S C 1.854 176.664 174.600 0.350 0.000 1.027 168 S CA 1.191 59.683 58.200 0.487 0.000 0.991 168 S CB -0.293 63.146 63.200 0.399 0.000 0.823 168 S HN 0.236 nan 8.310 nan 0.000 0.469 169 L N 1.026 122.336 121.223 0.144 0.000 2.056 169 L HA -0.022 4.318 4.340 0.000 0.000 0.207 169 L C 2.038 178.962 176.870 0.090 0.000 1.078 169 L CA 1.666 56.486 54.840 -0.034 0.000 0.749 169 L CB -1.067 40.895 42.059 -0.161 0.000 0.901 169 L HN 0.439 nan 8.230 nan 0.000 0.433 170 Y N -0.667 119.694 120.300 0.102 0.000 2.128 170 Y HA -0.354 4.197 4.550 0.000 0.000 0.284 170 Y C 2.745 178.754 175.900 0.180 0.000 1.154 170 Y CA 2.340 60.541 58.100 0.168 0.000 1.149 170 Y CB -0.634 37.872 38.460 0.078 0.000 0.976 170 Y HN 0.496 nan 8.280 nan 0.000 0.505 171 H N -0.454 118.523 119.070 -0.154 0.000 2.357 171 H HA -0.126 4.430 4.556 0.000 0.000 0.301 171 H C 2.364 177.517 175.328 -0.292 0.000 1.082 171 H CA 1.954 57.795 56.048 -0.345 0.000 1.342 171 H CB -0.591 29.013 29.762 -0.264 0.000 1.389 171 H HN 0.317 nan 8.280 nan 0.000 0.511 172 V N -0.358 119.491 119.914 -0.110 0.000 2.490 172 V HA -0.179 3.941 4.120 0.000 0.000 0.250 172 V C 2.165 178.052 176.094 -0.344 0.000 1.061 172 V CA 1.644 63.854 62.300 -0.150 0.000 1.064 172 V CB -0.431 31.493 31.823 0.170 0.000 0.670 172 V HN 0.397 nan 8.190 nan 0.000 0.461 173 V N -0.230 119.518 119.914 -0.276 0.000 2.427 173 V HA -0.149 3.971 4.120 0.000 0.000 0.248 173 V C 2.620 178.455 176.094 -0.431 0.000 1.051 173 V CA 1.927 64.044 62.300 -0.306 0.000 1.048 173 V CB -0.657 31.002 31.823 -0.273 0.000 0.666 173 V HN 0.547 nan 8.190 nan 0.000 0.456 174 E N 0.742 120.658 120.200 -0.474 0.000 2.058 174 E HA -0.191 4.160 4.350 0.000 0.000 0.194 174 E C 2.354 178.595 176.600 -0.598 0.000 0.997 174 E CA 1.626 57.799 56.400 -0.379 0.000 0.801 174 E CB -0.723 28.783 29.700 -0.323 0.000 0.746 174 E HN 0.610 nan 8.360 nan 0.000 0.450 175 G N 1.160 109.278 108.800 -1.137 0.000 2.418 175 G HA2 -0.223 3.738 3.960 0.000 0.000 0.217 175 G HA3 -0.223 3.738 3.960 0.000 0.000 0.217 175 G C 1.767 176.116 174.900 -0.919 0.000 1.158 175 G CA 0.600 44.507 45.100 -1.988 0.000 0.771 175 G HN 0.172 nan 8.290 nan 0.000 0.545 176 L N -0.100 120.835 121.223 -0.479 0.000 2.093 176 L HA 0.055 4.395 4.340 0.000 0.000 0.208 176 L C 2.885 179.741 176.870 -0.024 0.000 1.085 176 L CA 0.340 55.173 54.840 -0.012 0.000 0.755 176 L CB -0.347 41.730 42.059 0.030 0.000 0.904 176 L HN 0.174 nan 8.230 nan 0.000 0.435 177 L N -0.762 120.363 121.223 -0.162 0.000 2.079 177 L HA -0.278 4.063 4.340 0.000 0.000 0.210 177 L C 2.652 179.446 176.870 -0.127 0.000 1.081 177 L CA 1.397 56.163 54.840 -0.122 0.000 0.752 177 L CB -0.579 41.392 42.059 -0.147 0.000 0.896 177 L HN 0.384 nan 8.230 nan 0.000 0.433 178 H N -0.359 118.532 119.070 -0.297 0.000 2.333 178 H HA -0.041 4.515 4.556 0.000 0.000 0.302 178 H C 2.087 177.247 175.328 -0.279 0.000 1.075 178 H CA 1.542 57.406 56.048 -0.306 0.000 1.348 178 H CB 0.154 29.632 29.762 -0.475 0.000 1.393 178 H HN 0.226 nan 8.280 nan 0.000 0.509 179 A N -0.574 122.082 122.820 -0.274 0.000 1.970 179 A HA 0.077 4.398 4.320 0.000 0.000 0.216 179 A C 0.433 177.700 177.584 -0.527 0.000 1.170 179 A CA 0.718 52.553 52.037 -0.337 0.000 0.645 179 A CB -0.084 18.885 19.000 -0.052 0.000 0.816 179 A HN 0.380 nan 8.150 nan 0.000 0.447 180 F N -0.616 119.341 119.950 0.011 0.000 2.577 180 F HA 0.290 4.817 4.527 0.000 0.000 0.342 180 F C -1.749 174.050 175.800 -0.001 0.000 1.479 180 F CA -1.698 56.342 58.000 0.066 0.000 1.110 180 F CB 1.342 40.420 39.000 0.130 0.000 1.306 180 F HN 0.080 nan 8.300 nan 0.000 0.554 181 P HA -0.163 nan 4.420 nan 0.000 0.217 181 P C 1.464 178.788 177.300 0.040 0.000 1.150 181 P CA 1.488 64.571 63.100 -0.028 0.000 0.832 181 P CB 0.315 31.920 31.700 -0.158 0.000 0.787 182 R N -0.780 119.767 120.500 0.079 0.000 2.066 182 R HA -0.047 4.293 4.340 0.000 0.000 0.232 182 R C 1.835 178.199 176.300 0.108 0.000 1.131 182 R CA 0.607 56.760 56.100 0.089 0.000 0.955 182 R CB -0.460 29.901 30.300 0.101 0.000 0.851 182 R HN 0.082 nan 8.270 nan 0.000 0.432 186 T N 1.574 116.177 114.554 0.081 0.000 2.777 186 T HA 0.042 4.392 4.350 0.000 0.000 0.266 186 T C 1.501 176.306 174.700 0.174 0.000 1.040 186 T CA 1.355 63.513 62.100 0.097 0.000 1.141 186 T CB 0.023 68.939 68.868 0.080 0.000 0.868 186 T HN 0.124 nan 8.240 nan 0.000 0.444 187 L N 1.305 122.614 121.223 0.143 0.000 2.249 187 L HA 0.065 4.405 4.340 0.000 0.000 0.207 187 L C 2.757 179.666 176.870 0.064 0.000 1.090 187 L CA 0.370 55.285 54.840 0.126 0.000 0.802 187 L CB -0.619 41.566 42.059 0.209 0.000 0.947 187 L HN 0.197 nan 8.230 nan 0.000 0.453 188 V N -1.923 118.070 119.914 0.132 0.000 2.469 188 V HA -0.302 3.818 4.120 0.000 0.000 0.251 188 V C 2.567 178.676 176.094 0.024 0.000 1.064 188 V CA 2.009 64.383 62.300 0.122 0.000 1.066 188 V CB -1.373 30.506 31.823 0.094 0.000 0.667 188 V HN 0.619 nan 8.190 nan 0.000 0.461 189 H N 1.864 120.900 119.070 -0.057 0.000 2.456 189 H HA -0.103 4.453 4.556 0.000 0.000 0.296 189 H C 2.139 177.361 175.328 -0.177 0.000 1.079 189 H CA 1.912 57.910 56.048 -0.083 0.000 1.322 189 H CB -0.490 29.231 29.762 -0.069 0.000 1.388 189 H HN 0.433 nan 8.280 nan 0.000 0.538 190 R N 0.010 119.830 120.500 -1.134 0.000 2.148 190 R HA -0.069 4.271 4.340 0.000 0.000 0.227 190 R C 0.152 175.949 176.300 -0.839 0.000 1.103 190 R CA 1.012 56.392 56.100 -1.201 0.000 0.983 190 R CB -0.001 29.314 30.300 -1.642 0.000 0.874 190 R HN 0.381 nan 8.270 nan 0.000 0.451 191 Y N 0.158 120.387 120.300 -0.118 0.000 2.553 191 Y HA 0.273 4.823 4.550 0.000 0.000 0.369 191 Y C -1.751 174.146 175.900 -0.004 0.000 0.964 191 Y CA -3.016 55.063 58.100 -0.035 0.000 1.156 191 Y CB 0.579 39.038 38.460 -0.002 0.000 1.218 191 Y HN -0.053 nan 8.280 nan 0.000 0.630 192 P HA -0.173 nan 4.420 nan 0.000 0.217 192 P C 1.158 178.503 177.300 0.075 0.000 1.150 192 P CA 1.522 64.658 63.100 0.061 0.000 0.832 192 P CB 0.501 32.219 31.700 0.029 0.000 0.787 193 R N -1.003 119.547 120.500 0.083 0.000 2.075 193 R HA -0.028 4.312 4.340 0.000 0.000 0.232 193 R C 1.603 177.958 176.300 0.091 0.000 1.126 193 R CA 0.179 56.320 56.100 0.069 0.000 0.963 193 R CB -1.097 29.244 30.300 0.068 0.000 0.858 193 R HN 0.193 nan 8.270 nan 0.000 0.435 197 L N 0.402 121.648 121.223 0.038 0.000 2.017 197 L HA -0.150 4.190 4.340 0.000 0.000 0.208 197 L C 2.345 179.298 176.870 0.139 0.000 1.073 197 L CA 2.754 57.619 54.840 0.041 0.000 0.745 197 L CB -0.476 41.647 42.059 0.107 0.000 0.894 197 L HN 0.709 nan 8.230 nan 0.000 0.432 198 H N -0.182 118.959 119.070 0.118 0.000 2.319 198 H HA -0.207 4.349 4.556 0.000 0.000 0.299 198 H C 1.923 177.376 175.328 0.208 0.000 1.092 198 H CA 1.790 57.962 56.048 0.206 0.000 1.302 198 H CB 0.121 29.960 29.762 0.129 0.000 1.373 198 H HN 0.525 nan 8.280 nan 0.000 0.497 199 A N 1.280 124.133 122.820 0.056 0.000 1.930 199 A HA -0.138 4.182 4.320 0.000 0.000 0.217 199 A C 2.631 180.178 177.584 -0.063 0.000 1.175 199 A CA 1.292 53.315 52.037 -0.024 0.000 0.627 199 A CB -0.634 18.398 19.000 0.053 0.000 0.815 199 A HN 0.456 nan 8.150 nan 0.000 0.443 200 R N -0.422 120.047 120.500 -0.051 0.000 2.066 200 R HA -0.087 4.253 4.340 0.000 0.000 0.232 200 R C 1.951 178.239 176.300 -0.021 0.000 1.131 200 R CA 1.735 57.795 56.100 -0.065 0.000 0.955 200 R CB -0.352 29.825 30.300 -0.205 0.000 0.851 200 R HN 0.316 nan 8.270 nan 0.000 0.432 201 V N 1.017 120.912 119.914 -0.032 0.000 2.343 201 V HA -0.210 3.910 4.120 0.000 0.000 0.247 201 V C 2.444 178.265 176.094 -0.456 0.000 1.051 201 V CA 1.840 64.019 62.300 -0.203 0.000 1.036 201 V CB -0.745 30.912 31.823 -0.276 0.000 0.654 201 V HN 0.519 nan 8.190 nan 0.000 0.451 202 A N -0.313 122.229 122.820 -0.462 0.000 1.978 202 A HA -0.208 4.112 4.320 0.000 0.000 0.220 202 A C 2.044 179.504 177.584 -0.207 0.000 1.170 202 A CA 1.721 53.536 52.037 -0.370 0.000 0.636 202 A CB -0.302 18.586 19.000 -0.186 0.000 0.810 202 A HN 0.566 nan 8.150 nan 0.000 0.448 203 E N -0.485 119.630 120.200 -0.141 0.000 2.479 203 E HA 0.173 4.524 4.350 0.000 0.000 0.193 203 E C -0.017 176.550 176.600 -0.055 0.000 1.049 203 E CA -0.210 56.145 56.400 -0.075 0.000 0.870 203 E CB -0.133 29.544 29.700 -0.038 0.000 0.944 203 E HN 0.590 nan 8.360 nan 0.000 0.492 204 L N 2.681 123.853 121.223 -0.085 0.000 2.559 204 L HA -0.029 4.311 4.340 0.000 0.000 0.274 204 L C -1.244 175.602 176.870 -0.040 0.000 1.205 204 L CA -0.880 53.931 54.840 -0.047 0.000 0.907 204 L CB 0.220 42.187 42.059 -0.153 0.000 1.153 204 L HN -0.157 nan 8.230 nan 0.000 0.490 205 P HA -0.198 nan 4.420 nan 0.000 0.218 205 P C 1.129 178.432 177.300 0.005 0.000 1.148 205 P CA 0.987 64.094 63.100 0.011 0.000 0.822 205 P CB 0.073 31.794 31.700 0.035 0.000 0.784 206 E N -0.241 119.966 120.200 0.013 0.000 2.418 206 E HA -0.097 4.253 4.350 0.000 0.000 0.197 206 E C 1.580 178.151 176.600 -0.047 0.000 1.026 206 E CA 0.884 57.288 56.400 0.007 0.000 0.862 206 E CB -0.886 28.857 29.700 0.072 0.000 0.799 206 E HN 0.333 nan 8.360 nan 0.000 0.518 207 L N 0.006 121.175 121.223 -0.090 0.000 2.616 207 L HA 0.204 4.544 4.340 0.000 0.000 0.229 207 L C 2.447 179.304 176.870 -0.022 0.000 1.110 207 L CA -0.227 54.567 54.840 -0.076 0.000 0.884 207 L CB 0.093 42.039 42.059 -0.188 0.000 1.115 207 L HN -0.001 nan 8.230 nan 0.000 0.481 208 R N 1.029 121.510 120.500 -0.031 0.000 2.094 208 R HA -0.152 4.188 4.340 0.000 0.000 0.239 208 R C 2.138 178.429 176.300 -0.016 0.000 1.137 208 R CA 2.066 58.148 56.100 -0.028 0.000 0.943 208 R CB -1.010 29.278 30.300 -0.021 0.000 0.850 208 R HN 0.284 nan 8.270 nan 0.000 0.433 209 G N -0.979 107.827 108.800 0.010 0.000 2.459 209 G HA2 -0.355 3.605 3.960 0.000 0.000 0.217 209 G HA3 -0.355 3.605 3.960 0.000 0.000 0.217 209 G C 1.506 176.424 174.900 0.029 0.000 1.183 209 G CA 1.000 46.110 45.100 0.017 0.000 0.776 209 G HN 0.532 nan 8.290 nan 0.000 0.552 210 Y N 1.073 121.344 120.300 -0.050 0.000 2.128 210 Y HA -0.073 4.477 4.550 0.000 0.000 0.284 210 Y C 2.511 178.377 175.900 -0.055 0.000 1.154 210 Y CA 1.473 59.543 58.100 -0.050 0.000 1.149 210 Y CB -0.146 38.278 38.460 -0.059 0.000 0.976 210 Y HN 0.099 nan 8.280 nan 0.000 0.505 211 L N -0.205 120.871 121.223 -0.245 0.000 2.465 211 L HA -0.069 4.271 4.340 0.000 0.000 0.224 211 L C 2.170 178.895 176.870 -0.241 0.000 1.145 211 L CA 0.776 55.431 54.840 -0.307 0.000 0.834 211 L CB -0.447 41.538 42.059 -0.124 0.000 0.944 211 L HN 0.355 nan 8.230 nan 0.000 0.451 212 A N -0.963 121.751 122.820 -0.177 0.000 2.390 212 A HA 0.187 4.507 4.320 0.000 0.000 0.232 212 A C 1.147 178.655 177.584 -0.127 0.000 1.233 212 A CA 0.104 52.066 52.037 -0.125 0.000 0.907 212 A CB -0.004 18.952 19.000 -0.075 0.000 0.967 212 A HN 0.343 nan 8.150 nan 0.000 0.512 213 S N -0.726 114.868 115.700 -0.177 0.000 2.707 213 S HA 0.315 4.785 4.470 0.000 0.000 0.276 213 S C 0.089 174.603 174.600 -0.144 0.000 1.179 213 S CA -0.229 57.893 58.200 -0.130 0.000 0.992 213 S CB 0.756 63.904 63.200 -0.087 0.000 1.030 213 S HN 0.144 nan 8.310 nan 0.000 0.554 214 D N 0.191 120.538 120.400 -0.088 0.000 2.348 214 D HA 0.040 4.680 4.640 0.000 0.000 0.216 214 D C 1.736 177.995 176.300 -0.067 0.000 0.970 214 D CA 0.613 54.568 54.000 -0.074 0.000 0.889 214 D CB -0.166 40.608 40.800 -0.044 0.000 0.912 214 D HN 0.520 nan 8.370 nan 0.000 0.524 215 R N 0.190 120.655 120.500 -0.058 0.000 2.193 215 R HA 0.032 4.372 4.340 0.000 0.000 0.213 215 R C 0.926 177.217 176.300 -0.014 0.000 1.055 215 R CA 0.117 56.242 56.100 0.042 0.000 0.995 215 R CB 0.107 30.543 30.300 0.226 0.000 0.893 215 R HN -0.113 nan 8.270 nan 0.000 0.459 216 R N 1.891 122.201 120.500 -0.317 0.000 2.235 216 R HA 0.180 4.520 4.340 0.000 0.000 0.338 216 R C -0.770 175.396 176.300 -0.223 0.000 1.087 216 R CA 0.014 55.872 56.100 -0.403 0.000 0.948 216 R CB 0.012 29.882 30.300 -0.717 0.000 1.099 216 R HN -0.011 nan 8.270 nan 0.000 0.483 217 L N 7.013 128.150 121.223 -0.142 0.000 2.371 217 L HA 0.430 4.770 4.340 0.000 0.000 0.272 217 L C -1.567 175.162 176.870 -0.235 0.000 1.124 217 L CA -2.013 52.750 54.840 -0.129 0.000 0.816 217 L CB 0.979 43.009 42.059 -0.048 0.000 1.129 217 L HN 0.553 nan 8.230 nan 0.000 0.448 218 P HA 0.124 nan 4.420 nan 0.000 0.274 218 P C -0.687 176.426 177.300 -0.311 0.000 1.246 218 P CA -0.379 62.542 63.100 -0.298 0.000 0.795 218 P CB 0.461 32.072 31.700 -0.149 0.000 1.006 219 F N -0.030 119.779 119.950 -0.235 0.000 2.496 219 F HA 0.425 4.952 4.527 0.000 0.000 0.344 219 F C 1.784 177.468 175.800 -0.193 0.000 1.155 219 F CA 1.510 59.342 58.000 -0.280 0.000 1.302 219 F CB -0.101 38.471 39.000 -0.713 0.000 1.159 219 F HN 0.540 nan 8.300 nan 0.000 0.595 220 G N 0.328 109.210 108.800 0.138 0.000 3.554 220 G HA2 0.082 4.042 3.960 0.000 0.000 0.168 220 G HA3 0.082 4.042 3.960 0.000 0.000 0.168 220 G C -0.678 174.260 174.900 0.063 0.000 1.271 220 G CA -0.435 44.720 45.100 0.092 0.000 1.339 220 G HN 0.447 nan 8.290 nan 0.000 0.731 221 D N 1.644 122.074 120.400 0.050 0.000 3.035 221 D HA 0.387 5.027 4.640 0.000 0.000 0.290 221 D C 0.739 177.076 176.300 0.061 0.000 1.360 221 D CA 0.197 54.210 54.000 0.021 0.000 0.862 221 D CB 1.223 42.046 40.800 0.038 0.000 1.078 221 D HN 0.325 nan 8.370 nan 0.000 0.487 222 G N 0.181 109.050 108.800 0.115 0.000 3.227 222 G HA2 0.242 4.202 3.960 0.000 0.000 0.171 222 G HA3 0.242 4.202 3.960 0.000 0.000 0.171 222 G C 1.209 176.236 174.900 0.212 0.000 1.463 222 G CA -0.298 44.905 45.100 0.172 0.000 1.016 222 G HN 0.089 nan 8.290 nan 0.000 0.594 223 I N -0.356 120.337 120.570 0.205 0.000 2.193 223 I HA 0.074 4.244 4.170 0.000 0.000 0.240 223 I C 0.300 176.411 176.117 -0.009 0.000 1.084 223 I CA 0.708 62.047 61.300 0.065 0.000 1.365 223 I CB -0.096 37.755 38.000 -0.247 0.000 1.064 223 I HN -0.014 nan 8.210 nan 0.000 0.410 224 F N 2.220 122.303 119.950 0.222 0.000 2.375 224 F HA 0.394 4.921 4.527 0.000 0.000 0.362 224 F C 0.306 176.133 175.800 0.045 0.000 1.129 224 F CA -0.346 57.690 58.000 0.061 0.000 1.154 224 F CB 0.228 39.049 39.000 -0.299 0.000 1.205 224 F HN -0.163 nan 8.300 nan 0.000 0.513 225 R N 1.088 121.629 120.500 0.068 0.000 2.534 225 R HA 0.247 4.587 4.340 0.000 0.000 0.301 225 R C -1.126 174.888 176.300 -0.477 0.000 0.961 225 R CA -1.177 54.753 56.100 -0.284 0.000 0.871 225 R CB 1.607 31.439 30.300 -0.780 0.000 1.170 225 R HN 0.464 nan 8.270 nan 0.000 0.446 226 H N 3.133 121.836 119.070 -0.612 0.000 2.911 226 H HA 0.169 4.725 4.556 0.000 0.000 0.273 226 H C -1.285 173.660 175.328 -0.639 0.000 1.157 226 H CA -0.240 55.409 56.048 -0.666 0.000 1.402 226 H CB 0.022 29.366 29.762 -0.696 0.000 1.463 226 H HN 0.377 nan 8.280 nan 0.000 0.475 227 Y N 6.779 126.728 120.300 -0.584 0.000 2.388 227 Y HA 0.245 4.795 4.550 0.000 0.000 0.328 227 Y C -1.599 174.022 175.900 -0.464 0.000 0.963 227 Y CA -3.025 54.767 58.100 -0.514 0.000 1.240 227 Y CB 1.590 39.812 38.460 -0.396 0.000 1.118 227 Y HN 0.607 nan 8.280 nan 0.000 0.484 228 P HA -0.231 nan 4.420 nan 0.000 0.216 228 P C 1.386 178.685 177.300 -0.003 0.000 1.150 228 P CA 1.724 64.732 63.100 -0.154 0.000 0.843 228 P CB 0.391 32.027 31.700 -0.107 0.000 0.787 229 E N 0.161 120.378 120.200 0.029 0.000 2.268 229 E HA -0.134 4.216 4.350 0.000 0.000 0.195 229 E C 1.615 178.282 176.600 0.112 0.000 0.995 229 E CA 1.080 57.520 56.400 0.068 0.000 0.836 229 E CB -1.054 28.684 29.700 0.063 0.000 0.763 229 E HN 0.321 nan 8.360 nan 0.000 0.491 230 L N 0.518 121.822 121.223 0.135 0.000 2.529 230 L HA 0.171 4.511 4.340 0.000 0.000 0.223 230 L C 1.090 178.172 176.870 0.353 0.000 1.113 230 L CA -0.118 54.864 54.840 0.237 0.000 0.861 230 L CB -0.142 42.071 42.059 0.257 0.000 1.012 230 L HN -0.016 nan 8.230 nan 0.000 0.461 231 D N 0.003 120.540 120.400 0.228 0.000 2.423 231 D HA 0.600 5.240 4.640 0.000 0.000 0.255 231 D C 0.036 176.479 176.300 0.237 0.000 1.174 231 D CA 0.323 54.512 54.000 0.315 0.000 1.008 231 D CB 1.820 42.734 40.800 0.190 0.000 1.101 231 D HN 0.080 nan 8.370 nan 0.000 0.516 232 G N -1.205 107.727 108.800 0.220 0.000 2.355 232 G HA2 0.542 4.502 3.960 0.000 0.000 0.296 232 G HA3 0.542 4.502 3.960 0.000 0.000 0.296 232 G C -0.952 174.021 174.900 0.122 0.000 1.507 232 G CA -0.065 45.121 45.100 0.144 0.000 0.823 232 G HN 0.565 nan 8.290 nan 0.000 0.569 233 A N 0.000 122.872 122.820 0.087 0.000 2.254 233 A HA 0.000 4.320 4.320 0.000 0.000 0.244 233 A CA 0.000 52.079 52.037 0.070 0.000 0.836 233 A CB 0.000 19.030 19.000 0.051 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486