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 1va5_1_B DATA FIRST_RESID 0 DATA SEQUENCE MFSRPGLPVE YLQVPSASMG RDIKVQFQGG GPHAVYLLDG LRAQDDYNGW DATA SEQUENCE DINTPAFEEY YQSGLSVIMP VGGQSSFYTD WYQPSQSNGQ NYTYKWETFL DATA SEQUENCE TREMPAWLQA NKGVSPTGNA AVGLSMSGGS ALILAAYYPQ QFPYAASLSG DATA SEQUENCE FLNPSEGWWP TLIGLAMNDS GGYNANSMWG PSSDPAWKRN DPMVQIPRLV DATA SEQUENCE ANNTRIWVYC GNGTPSDLGG DNIPAKFLEG LTLRTNQTFR DTYAADGGRN DATA SEQUENCE GVFNFPPNGT HSWPYWNEQL VAMKADIQHV LNG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.333 176.300 0.056 0.000 1.140 0 M CA 0.000 55.314 55.300 0.023 0.000 0.988 0 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 1 F N -1.122 118.799 119.950 -0.047 0.000 2.589 1 F HA 0.243 4.770 4.527 -0.000 0.000 0.435 1 F C 1.027 176.829 175.800 0.003 0.000 0.869 1 F CA 1.573 59.542 58.000 -0.052 0.000 0.817 1 F CB 0.020 38.969 39.000 -0.084 0.000 1.283 1 F HN 0.904 nan 8.300 nan 0.000 0.557 2 S N -0.124 115.709 115.700 0.221 0.000 3.137 2 S HA -0.159 4.311 4.470 -0.000 0.000 0.254 2 S C 0.037 174.688 174.600 0.084 0.000 1.416 2 S CA 0.235 58.521 58.200 0.144 0.000 3.161 2 S CB -0.768 62.550 63.200 0.197 0.000 0.521 2 S HN 0.193 nan 8.310 nan 0.000 0.472 3 R N 2.339 122.884 120.500 0.075 0.000 2.333 3 R HA -0.168 4.171 4.340 -0.000 0.000 0.213 3 R C -2.126 174.148 176.300 -0.044 0.000 0.711 3 R CA 1.265 57.350 56.100 -0.024 0.000 0.476 3 R CB -1.488 28.752 30.300 -0.100 0.000 1.300 3 R HN 0.665 nan 8.270 nan 0.000 0.536 4 P HA 0.199 nan 4.420 nan 0.000 0.282 4 P C 0.360 177.605 177.300 -0.092 0.000 1.327 4 P CA 0.805 63.866 63.100 -0.064 0.000 0.949 4 P CB 1.028 32.692 31.700 -0.059 0.000 1.445 5 G N 0.461 109.195 108.800 -0.111 0.000 2.237 5 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.153 5 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.153 5 G C -0.396 174.393 174.900 -0.185 0.000 1.039 5 G CA -0.625 44.404 45.100 -0.118 0.000 0.719 5 G HN 0.209 nan 8.290 nan 0.000 0.491 6 L N 0.790 121.877 121.223 -0.227 0.000 2.418 6 L HA 0.430 4.770 4.340 -0.000 0.000 0.265 6 L C -0.904 175.822 176.870 -0.241 0.000 1.143 6 L CA -1.836 52.799 54.840 -0.342 0.000 0.809 6 L CB 0.740 42.599 42.059 -0.334 0.000 1.124 6 L HN 0.042 nan 8.230 nan 0.000 0.456 7 P HA 0.091 nan 4.420 nan 0.000 0.225 7 P C -0.643 176.548 177.300 -0.182 0.000 1.768 7 P CA -0.009 63.020 63.100 -0.117 0.000 0.943 7 P CB -0.060 31.626 31.700 -0.023 0.000 1.936 8 V N 1.763 121.523 119.914 -0.257 0.000 2.432 8 V HA 0.186 4.306 4.120 -0.000 0.000 0.275 8 V C 0.744 176.752 176.094 -0.143 0.000 1.043 8 V CA -0.300 61.753 62.300 -0.411 0.000 0.925 8 V CB 1.308 32.711 31.823 -0.699 0.000 0.985 8 V HN 0.285 nan 8.190 nan 0.000 0.466 9 E N 3.514 123.658 120.200 -0.093 0.000 2.222 9 E HA 0.528 4.877 4.350 -0.000 0.000 0.267 9 E C -1.722 174.879 176.600 0.001 0.000 0.963 9 E CA -0.748 55.716 56.400 0.106 0.000 0.837 9 E CB 2.012 31.829 29.700 0.194 0.000 1.183 9 E HN 0.583 nan 8.360 nan 0.000 0.403 10 Y N 1.049 121.392 120.300 0.072 0.000 2.345 10 Y HA 0.334 4.884 4.550 -0.000 0.000 0.331 10 Y C -0.277 175.641 175.900 0.029 0.000 0.959 10 Y CA -0.571 57.568 58.100 0.066 0.000 1.204 10 Y CB 0.749 39.243 38.460 0.058 0.000 1.135 10 Y HN 0.213 nan 8.280 nan 0.000 0.477 11 L N 3.383 124.645 121.223 0.065 0.000 2.334 11 L HA 0.581 4.921 4.340 -0.000 0.000 0.270 11 L C -0.340 176.448 176.870 -0.136 0.000 1.018 11 L CA -1.192 53.602 54.840 -0.077 0.000 0.811 11 L CB 1.359 43.240 42.059 -0.296 0.000 1.271 11 L HN 0.348 nan 8.230 nan 0.000 0.443 12 Q N 2.336 122.025 119.800 -0.184 0.000 2.413 12 Q HA 0.366 4.706 4.340 -0.000 0.000 0.258 12 Q C -1.111 174.695 176.000 -0.324 0.000 1.037 12 Q CA -0.370 55.334 55.803 -0.165 0.000 0.764 12 Q CB 2.144 30.849 28.738 -0.056 0.000 1.217 12 Q HN 0.343 nan 8.270 nan 0.000 0.490 13 V N 4.927 124.603 119.914 -0.398 0.000 2.333 13 V HA 0.290 4.410 4.120 -0.000 0.000 0.274 13 V C -2.165 173.847 176.094 -0.135 0.000 1.028 13 V CA -1.971 60.015 62.300 -0.523 0.000 0.851 13 V CB 1.291 32.807 31.823 -0.510 0.000 1.000 13 V HN 0.466 nan 8.190 nan 0.000 0.456 14 P HA 0.079 nan 4.420 nan 0.000 0.267 14 P C -0.329 177.015 177.300 0.073 0.000 1.205 14 P CA 0.331 63.443 63.100 0.021 0.000 0.765 14 P CB 0.596 32.345 31.700 0.081 0.000 0.828 15 S N 2.818 118.518 115.700 0.000 0.000 2.601 15 S HA 0.493 4.962 4.470 -0.000 0.000 0.312 15 S C 1.217 175.815 174.600 -0.004 0.000 1.107 15 S CA -0.322 57.897 58.200 0.032 0.000 1.129 15 S CB -0.033 63.078 63.200 -0.149 0.000 0.982 15 S HN 0.384 nan 8.310 nan 0.000 0.469 16 A N 3.974 126.818 122.820 0.040 0.000 1.933 16 A HA -0.050 4.269 4.320 -0.000 0.000 0.218 16 A C 2.334 179.933 177.584 0.025 0.000 1.175 16 A CA 2.038 54.092 52.037 0.028 0.000 0.628 16 A CB -1.092 17.934 19.000 0.044 0.000 0.814 16 A HN 1.172 nan 8.150 nan 0.000 0.444 17 S N -0.621 115.104 115.700 0.042 0.000 2.402 17 S HA -0.071 4.398 4.470 -0.000 0.000 0.229 17 S C 1.742 176.370 174.600 0.046 0.000 1.021 17 S CA 1.624 59.858 58.200 0.056 0.000 0.974 17 S CB -0.426 62.823 63.200 0.082 0.000 0.800 17 S HN 0.510 nan 8.310 nan 0.000 0.484 18 M N 0.660 120.254 119.600 -0.010 0.000 2.441 18 M HA 0.283 4.762 4.480 -0.000 0.000 0.244 18 M C 1.355 177.574 176.300 -0.136 0.000 1.122 18 M CA 0.446 55.730 55.300 -0.027 0.000 1.041 18 M CB 0.224 32.748 32.600 -0.126 0.000 1.438 18 M HN 0.556 nan 8.290 nan 0.000 0.484 19 G N 3.339 112.078 108.800 -0.102 0.000 2.249 19 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.273 19 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.273 19 G C -0.042 174.746 174.900 -0.187 0.000 1.036 19 G CA 0.777 45.810 45.100 -0.110 0.000 0.824 19 G HN 0.608 nan 8.290 nan 0.000 0.504 20 R N -1.963 118.399 120.500 -0.231 0.000 2.747 20 R HA 0.617 4.957 4.340 -0.000 0.000 0.272 20 R C -1.826 174.340 176.300 -0.223 0.000 1.032 20 R CA -1.190 54.759 56.100 -0.252 0.000 0.896 20 R CB 0.668 30.733 30.300 -0.392 0.000 1.253 20 R HN -0.026 nan 8.270 nan 0.000 0.461 21 D N 1.132 121.417 120.400 -0.191 0.000 2.210 21 D HA 0.340 4.980 4.640 -0.000 0.000 0.249 21 D C -0.138 176.026 176.300 -0.226 0.000 1.078 21 D CA -0.198 53.700 54.000 -0.170 0.000 0.875 21 D CB 1.348 42.082 40.800 -0.109 0.000 1.175 21 D HN 0.266 nan 8.370 nan 0.000 0.440 22 I N 1.683 122.082 120.570 -0.286 0.000 2.339 22 I HA 0.157 4.327 4.170 -0.000 0.000 0.290 22 I C 0.711 176.737 176.117 -0.152 0.000 0.994 22 I CA -0.688 60.404 61.300 -0.347 0.000 1.191 22 I CB 1.033 38.480 38.000 -0.923 0.000 1.343 22 I HN 0.133 nan 8.210 nan 0.000 0.458 23 K N 5.479 125.845 120.400 -0.057 0.000 2.350 23 K HA 0.471 4.791 4.320 -0.000 0.000 0.279 23 K C -1.171 175.467 176.600 0.063 0.000 1.027 23 K CA -0.174 56.117 56.287 0.006 0.000 0.969 23 K CB 0.868 33.394 32.500 0.044 0.000 0.954 23 K HN 0.427 nan 8.250 nan 0.000 0.474 24 V N 4.669 124.608 119.914 0.041 0.000 2.623 24 V HA 0.161 4.281 4.120 -0.000 0.000 0.304 24 V C -0.836 175.284 176.094 0.043 0.000 1.054 24 V CA -0.908 61.435 62.300 0.073 0.000 0.882 24 V CB 1.765 33.605 31.823 0.030 0.000 1.002 24 V HN 0.826 nan 8.190 nan 0.000 0.424 25 Q N 3.544 123.382 119.800 0.065 0.000 2.267 25 Q HA 0.603 4.943 4.340 -0.000 0.000 0.255 25 Q C -1.295 174.810 176.000 0.174 0.000 0.923 25 Q CA -0.180 55.601 55.803 -0.037 0.000 0.925 25 Q CB 2.007 30.776 28.738 0.052 0.000 1.195 25 Q HN 0.635 nan 8.270 nan 0.000 0.417 26 F N 1.848 121.724 119.950 -0.122 0.000 2.569 26 F HA 0.291 4.818 4.527 -0.000 0.000 0.312 26 F C -1.299 174.424 175.800 -0.128 0.000 1.109 26 F CA -0.558 57.417 58.000 -0.042 0.000 0.919 26 F CB 1.910 40.895 39.000 -0.026 0.000 1.211 26 F HN 0.405 nan 8.300 nan 0.000 0.446 27 Q N 4.461 123.706 119.800 -0.925 0.000 2.303 27 Q HA 0.553 4.893 4.340 -0.000 0.000 0.267 27 Q C -0.352 175.060 176.000 -0.981 0.000 1.011 27 Q CA -0.764 54.603 55.803 -0.726 0.000 0.740 27 Q CB 1.732 30.268 28.738 -0.337 0.000 1.250 27 Q HN 1.003 nan 8.270 nan 0.000 0.458 28 G N 0.809 109.188 108.800 -0.702 0.000 2.651 28 G HA2 0.472 4.432 3.960 -0.000 0.000 0.260 28 G HA3 0.472 4.432 3.960 -0.000 0.000 0.260 28 G C 0.569 175.384 174.900 -0.141 0.000 1.216 28 G CA 0.177 45.083 45.100 -0.323 0.000 0.913 28 G HN 0.996 nan 8.290 nan 0.000 0.535 29 G N -2.388 106.385 108.800 -0.045 0.000 4.106 29 G HA2 0.532 4.491 3.960 -0.000 0.000 0.220 29 G HA3 0.532 4.491 3.960 -0.000 0.000 0.220 29 G C 0.272 175.157 174.900 -0.024 0.000 0.853 29 G CA 0.701 45.776 45.100 -0.041 0.000 0.920 29 G HN 2.133 nan 8.290 nan 0.000 0.715 30 G N -0.480 108.323 108.800 0.005 0.000 2.340 30 G HA2 0.576 4.536 3.960 -0.000 0.000 0.300 30 G HA3 0.576 4.536 3.960 -0.000 0.000 0.300 30 G C -1.996 172.904 174.900 0.001 0.000 1.488 30 G CA 0.295 45.394 45.100 -0.002 0.000 0.878 30 G HN 0.102 nan 8.290 nan 0.000 0.618 31 P HA -0.060 nan 4.420 nan 0.000 0.221 31 P C 0.336 177.511 177.300 -0.207 0.000 1.150 31 P CA 1.061 64.055 63.100 -0.178 0.000 0.800 31 P CB 0.110 31.619 31.700 -0.319 0.000 0.787 32 H N -0.397 118.707 119.070 0.058 0.000 2.479 32 H HA 0.642 5.198 4.556 -0.000 0.000 0.335 32 H C -0.079 175.304 175.328 0.090 0.000 1.142 32 H CA -0.826 55.264 56.048 0.070 0.000 1.234 32 H CB 1.519 31.306 29.762 0.041 0.000 1.503 32 H HN 0.059 nan 8.280 nan 0.000 0.510 33 A N 1.868 124.856 122.820 0.279 0.000 2.479 33 A HA 0.622 4.942 4.320 -0.000 0.000 0.296 33 A C -1.209 176.515 177.584 0.233 0.000 1.121 33 A CA -0.702 51.467 52.037 0.220 0.000 0.743 33 A CB 1.315 20.452 19.000 0.228 0.000 1.323 33 A HN 0.460 nan 8.150 nan 0.000 0.415 34 V N 1.490 121.462 119.914 0.098 0.000 2.347 34 V HA 0.281 4.401 4.120 -0.000 0.000 0.280 34 V C -1.354 174.772 176.094 0.052 0.000 1.021 34 V CA -0.321 61.978 62.300 -0.001 0.000 0.847 34 V CB 0.532 32.171 31.823 -0.306 0.000 0.990 34 V HN 0.665 nan 8.190 nan 0.000 0.444 35 Y N 5.324 125.570 120.300 -0.090 0.000 2.452 35 Y HA 0.394 4.944 4.550 -0.000 0.000 0.348 35 Y C 0.372 176.127 175.900 -0.241 0.000 0.985 35 Y CA -0.841 57.208 58.100 -0.084 0.000 1.214 35 Y CB 0.653 39.124 38.460 0.019 0.000 1.136 35 Y HN 0.448 nan 8.280 nan 0.000 0.523 36 L N 6.165 127.275 121.223 -0.189 0.000 2.270 36 L HA 0.316 4.656 4.340 -0.000 0.000 0.286 36 L C -0.358 176.480 176.870 -0.054 0.000 1.059 36 L CA -0.246 54.385 54.840 -0.349 0.000 0.839 36 L CB 0.144 41.740 42.059 -0.771 0.000 1.221 36 L HN 0.450 nan 8.230 nan 0.000 0.431 37 L N 2.122 123.323 121.223 -0.037 0.000 2.417 37 L HA 0.278 4.618 4.340 -0.000 0.000 0.268 37 L C 0.473 177.449 176.870 0.177 0.000 1.158 37 L CA -0.279 54.459 54.840 -0.169 0.000 0.819 37 L CB 0.760 42.496 42.059 -0.538 0.000 1.112 37 L HN 0.492 nan 8.230 nan 0.000 0.458 38 D N 0.604 121.133 120.400 0.215 0.000 2.451 38 D HA 0.361 5.001 4.640 -0.000 0.000 0.259 38 D C 0.126 176.445 176.300 0.031 0.000 1.201 38 D CA -0.088 54.020 54.000 0.180 0.000 1.028 38 D CB 1.625 42.523 40.800 0.164 0.000 1.095 38 D HN 0.561 nan 8.370 nan 0.000 0.539 39 G N -0.367 108.398 108.800 -0.058 0.000 2.532 39 G HA2 0.236 4.196 3.960 -0.000 0.000 0.291 39 G HA3 0.236 4.196 3.960 -0.000 0.000 0.291 39 G C 0.836 175.632 174.900 -0.174 0.000 1.349 39 G CA -0.411 44.573 45.100 -0.194 0.000 1.038 39 G HN 0.457 nan 8.290 nan 0.000 0.518 40 L N -0.617 120.498 121.223 -0.181 0.000 2.043 40 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 40 L C 2.432 179.227 176.870 -0.126 0.000 1.075 40 L CA 1.618 56.338 54.840 -0.201 0.000 0.752 40 L CB -0.147 41.848 42.059 -0.107 0.000 0.891 40 L HN 0.451 nan 8.230 nan 0.000 0.432 41 R N 0.188 120.672 120.500 -0.026 0.000 2.752 41 R HA 0.332 4.672 4.340 -0.000 0.000 0.279 41 R C 0.432 176.739 176.300 0.010 0.000 1.212 41 R CA 0.226 56.337 56.100 0.018 0.000 1.169 41 R CB -0.453 29.897 30.300 0.085 0.000 1.286 41 R HN 0.353 nan 8.270 nan 0.000 0.564 42 A N 1.614 124.398 122.820 -0.059 0.000 2.580 42 A HA -0.083 4.237 4.320 -0.000 0.000 0.244 42 A C 0.263 177.837 177.584 -0.016 0.000 1.045 42 A CA 0.504 52.509 52.037 -0.053 0.000 0.761 42 A CB 0.193 19.086 19.000 -0.178 0.000 0.962 42 A HN 0.382 nan 8.150 nan 0.000 0.512 43 Q N 0.812 120.631 119.800 0.030 0.000 2.180 43 Q HA 0.272 4.611 4.340 -0.000 0.000 0.241 43 Q C -0.429 175.600 176.000 0.048 0.000 0.970 43 Q CA -0.853 54.980 55.803 0.050 0.000 0.919 43 Q CB 0.844 29.626 28.738 0.073 0.000 1.222 43 Q HN 0.729 nan 8.270 nan 0.000 0.482 44 D N 0.087 120.512 120.400 0.043 0.000 2.350 44 D HA -0.067 4.573 4.640 -0.000 0.000 0.213 44 D C 0.582 176.867 176.300 -0.025 0.000 1.031 44 D CA 0.543 54.562 54.000 0.032 0.000 0.861 44 D CB 0.264 41.087 40.800 0.038 0.000 0.926 44 D HN 0.500 nan 8.370 nan 0.000 0.520 45 D N -0.849 119.507 120.400 -0.073 0.000 2.290 45 D HA -0.090 4.550 4.640 -0.000 0.000 0.224 45 D C 0.146 176.153 176.300 -0.489 0.000 0.967 45 D CA 0.721 54.530 54.000 -0.319 0.000 0.893 45 D CB -0.182 40.412 40.800 -0.343 0.000 1.037 45 D HN 0.126 nan 8.370 nan 0.000 0.477 46 Y N -0.374 120.027 120.300 0.169 0.000 2.553 46 Y HA 0.307 4.857 4.550 -0.000 0.000 0.347 46 Y C 0.172 176.136 175.900 0.107 0.000 1.019 46 Y CA -1.461 56.758 58.100 0.199 0.000 1.032 46 Y CB 1.116 39.741 38.460 0.275 0.000 1.284 46 Y HN -0.156 nan 8.280 nan 0.000 0.466 47 N N 0.707 119.572 118.700 0.274 0.000 2.518 47 N HA 0.028 4.768 4.740 -0.000 0.000 0.266 47 N C 1.134 176.666 175.510 0.037 0.000 1.196 47 N CA 0.884 54.032 53.050 0.164 0.000 0.947 47 N CB 1.775 40.373 38.487 0.185 0.000 1.098 47 N HN 1.013 nan 8.380 nan 0.000 0.450 48 G N 2.557 111.334 108.800 -0.039 0.000 2.475 48 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.220 48 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.220 48 G C 1.127 175.508 174.900 -0.865 0.000 1.125 48 G CA 0.425 45.288 45.100 -0.394 0.000 0.755 48 G HN 0.779 nan 8.290 nan 0.000 0.565 49 W N 0.330 121.380 121.300 -0.416 0.000 2.363 49 W HA 0.052 4.712 4.660 -0.000 0.000 0.296 49 W C 2.270 178.508 176.519 -0.467 0.000 1.212 49 W CA 0.869 57.979 57.345 -0.391 0.000 1.260 49 W CB -0.018 29.316 29.460 -0.211 0.000 1.131 49 W HN 0.184 nan 8.180 nan 0.000 0.530 50 D N 0.005 120.304 120.400 -0.169 0.000 2.149 50 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 50 D C 1.913 177.760 176.300 -0.755 0.000 0.972 50 D CA 1.190 55.071 54.000 -0.199 0.000 0.835 50 D CB -0.233 40.658 40.800 0.151 0.000 0.966 50 D HN 0.078 nan 8.370 nan 0.000 0.476 51 I N 0.345 120.414 120.570 -0.835 0.000 2.252 51 I HA -0.178 3.991 4.170 -0.000 0.000 0.245 51 I C 1.573 177.113 176.117 -0.962 0.000 1.102 51 I CA 0.893 61.492 61.300 -1.168 0.000 1.385 51 I CB -0.158 37.476 38.000 -0.611 0.000 1.064 51 I HN 0.047 nan 8.210 nan 0.000 0.414 52 N N -0.145 118.031 118.700 -0.874 0.000 2.254 52 N HA 0.050 4.790 4.740 -0.000 0.000 0.190 52 N C 0.519 175.794 175.510 -0.392 0.000 1.107 52 N CA 0.506 53.128 53.050 -0.712 0.000 0.869 52 N CB 0.836 38.597 38.487 -1.209 0.000 0.983 52 N HN 0.416 nan 8.380 nan 0.000 0.487 53 T N -2.282 112.091 114.554 -0.302 0.000 2.841 53 T HA 0.437 4.787 4.350 -0.000 0.000 0.296 53 T C -2.970 171.718 174.700 -0.021 0.000 1.166 53 T CA -1.607 60.458 62.100 -0.058 0.000 1.007 53 T CB 2.754 71.719 68.868 0.161 0.000 1.253 53 T HN -0.303 nan 8.240 nan 0.000 0.511 54 P HA 0.399 nan 4.420 nan 0.000 0.243 54 P C 1.074 178.424 177.300 0.083 0.000 1.672 54 P CA -0.253 62.890 63.100 0.071 0.000 1.000 54 P CB -0.267 31.473 31.700 0.066 0.000 1.562 55 A N -0.227 122.613 122.820 0.034 0.000 1.884 55 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 55 A C 1.846 179.404 177.584 -0.043 0.000 1.197 55 A CA 1.741 53.735 52.037 -0.071 0.000 0.637 55 A CB -1.825 17.008 19.000 -0.278 0.000 0.827 55 A HN 0.205 nan 8.150 nan 0.000 0.450 56 F N -0.578 119.383 119.950 0.019 0.000 2.134 56 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 56 F C 2.507 178.348 175.800 0.068 0.000 1.097 56 F CA 1.590 59.599 58.000 0.015 0.000 1.264 56 F CB -0.122 38.869 39.000 -0.015 0.000 1.001 56 F HN 0.406 nan 8.300 nan 0.000 0.479 57 E N 0.631 120.978 120.200 0.245 0.000 2.110 57 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 57 E C 1.830 178.538 176.600 0.180 0.000 0.988 57 E CA 1.390 57.887 56.400 0.162 0.000 0.804 57 E CB -0.065 29.694 29.700 0.100 0.000 0.745 57 E HN 0.477 nan 8.360 nan 0.000 0.458 58 E N -0.895 119.405 120.200 0.168 0.000 2.150 58 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 58 E C 0.967 177.605 176.600 0.064 0.000 0.985 58 E CA 0.852 57.324 56.400 0.121 0.000 0.814 58 E CB 0.073 29.861 29.700 0.147 0.000 0.752 58 E HN 0.375 nan 8.360 nan 0.000 0.466 59 Y N -1.274 119.035 120.300 0.015 0.000 2.458 59 Y HA 0.108 4.658 4.550 -0.000 0.000 0.256 59 Y C -0.063 175.866 175.900 0.048 0.000 1.159 59 Y CA -0.738 57.353 58.100 -0.014 0.000 1.261 59 Y CB -0.020 38.394 38.460 -0.077 0.000 1.119 59 Y HN 0.021 nan 8.280 nan 0.000 0.524 60 Y N 2.248 122.591 120.300 0.073 0.000 2.632 60 Y HA 0.012 4.562 4.550 -0.000 0.000 0.329 60 Y C 0.889 176.778 175.900 -0.019 0.000 1.174 60 Y CA 0.010 58.127 58.100 0.027 0.000 1.469 60 Y CB 0.214 38.690 38.460 0.026 0.000 1.242 60 Y HN 0.352 nan 8.280 nan 0.000 0.540 61 Q N 2.172 121.651 119.800 -0.536 0.000 2.494 61 Q HA -0.274 4.066 4.340 -0.000 0.000 0.266 61 Q C 1.124 176.975 176.000 -0.248 0.000 1.053 61 Q CA 0.802 56.318 55.803 -0.479 0.000 1.029 61 Q CB -1.744 26.622 28.738 -0.621 0.000 1.423 61 Q HN 0.844 nan 8.270 nan 0.000 0.516 62 S N -1.990 113.607 115.700 -0.172 0.000 2.528 62 S HA 0.297 4.767 4.470 -0.000 0.000 0.219 62 S C 1.473 176.000 174.600 -0.122 0.000 0.985 62 S CA 0.752 58.854 58.200 -0.165 0.000 0.914 62 S CB 0.882 63.967 63.200 -0.193 0.000 0.776 62 S HN 1.085 nan 8.310 nan 0.000 0.526 63 G N 0.473 109.214 108.800 -0.098 0.000 2.157 63 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.239 63 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.239 63 G C -0.228 174.660 174.900 -0.020 0.000 0.982 63 G CA 0.228 45.288 45.100 -0.067 0.000 0.650 63 G HN 0.539 nan 8.290 nan 0.000 0.527 64 L N 0.754 121.978 121.223 0.001 0.000 2.381 64 L HA 0.710 5.050 4.340 -0.000 0.000 0.268 64 L C 0.470 177.359 176.870 0.032 0.000 0.997 64 L CA -0.979 53.889 54.840 0.047 0.000 0.818 64 L CB 2.189 44.300 42.059 0.086 0.000 1.310 64 L HN 0.073 nan 8.230 nan 0.000 0.416 65 S N 0.669 116.385 115.700 0.027 0.000 2.632 65 S HA 0.600 5.069 4.470 -0.000 0.000 0.267 65 S C -0.411 174.146 174.600 -0.072 0.000 1.276 65 S CA -0.526 57.635 58.200 -0.065 0.000 0.998 65 S CB 1.662 64.881 63.200 0.031 0.000 0.953 65 S HN 0.295 nan 8.310 nan 0.000 0.547 66 V N 2.865 122.671 119.914 -0.180 0.000 2.531 66 V HA 0.480 4.600 4.120 -0.000 0.000 0.301 66 V C -0.682 175.381 176.094 -0.050 0.000 1.034 66 V CA -0.459 61.769 62.300 -0.119 0.000 0.865 66 V CB 1.350 33.142 31.823 -0.052 0.000 0.995 66 V HN 0.702 nan 8.190 nan 0.000 0.424 67 I N 5.492 126.030 120.570 -0.054 0.000 2.389 67 I HA 0.496 4.666 4.170 -0.000 0.000 0.288 67 I C -0.317 175.775 176.117 -0.042 0.000 0.999 67 I CA -0.293 61.013 61.300 0.008 0.000 1.129 67 I CB 1.720 39.596 38.000 -0.207 0.000 1.288 67 I HN 0.448 nan 8.210 nan 0.000 0.444 68 M N 8.728 128.369 119.600 0.068 0.000 2.016 68 M HA 0.332 4.812 4.480 -0.000 0.000 0.315 68 M C -2.555 173.837 176.300 0.154 0.000 0.930 68 M CA -1.680 53.662 55.300 0.071 0.000 0.899 68 M CB 1.450 34.094 32.600 0.074 0.000 1.401 68 M HN 0.157 nan 8.290 nan 0.000 0.386 69 P HA 0.168 nan 4.420 nan 0.000 0.271 69 P C -0.780 176.692 177.300 0.287 0.000 1.218 69 P CA -0.222 63.076 63.100 0.330 0.000 0.780 69 P CB 1.287 33.325 31.700 0.562 0.000 0.901 70 V N 1.966 122.052 119.914 0.286 0.000 2.459 70 V HA 0.738 4.858 4.120 -0.000 0.000 0.295 70 V C 0.787 177.014 176.094 0.222 0.000 1.029 70 V CA 0.589 63.013 62.300 0.206 0.000 0.874 70 V CB 0.589 32.505 31.823 0.155 0.000 0.985 70 V HN 1.147 nan 8.190 nan 0.000 0.438 71 G N 3.045 111.905 108.800 0.101 0.000 2.466 71 G HA2 0.449 4.409 3.960 -0.000 0.000 0.316 71 G HA3 0.449 4.409 3.960 -0.000 0.000 0.316 71 G C 0.484 175.244 174.900 -0.233 0.000 1.270 71 G CA -0.240 44.903 45.100 0.072 0.000 0.982 71 G HN 2.190 nan 8.290 nan 0.000 0.506 72 G N -1.044 107.655 108.800 -0.168 0.000 2.171 72 G HA2 0.061 4.021 3.960 -0.000 0.000 0.238 72 G HA3 0.061 4.021 3.960 -0.000 0.000 0.238 72 G C 0.445 174.871 174.900 -0.790 0.000 1.039 72 G CA 1.466 46.092 45.100 -0.790 0.000 0.759 72 G HN 1.633 nan 8.290 nan 0.000 0.501 73 Q N -0.034 119.537 119.800 -0.383 0.000 2.304 73 Q HA 0.311 4.651 4.340 -0.000 0.000 0.315 73 Q C 1.309 176.940 176.000 -0.614 0.000 1.075 73 Q CA 1.014 56.595 55.803 -0.371 0.000 0.988 73 Q CB -0.007 28.654 28.738 -0.128 0.000 1.146 73 Q HN 0.978 nan 8.270 nan 0.000 0.383 74 S N 1.272 116.694 115.700 -0.463 0.000 3.473 74 S HA -0.240 4.230 4.470 -0.000 0.000 0.339 74 S C 0.814 175.287 174.600 -0.212 0.000 1.148 74 S CA 0.984 58.994 58.200 -0.318 0.000 0.969 74 S CB -1.663 61.441 63.200 -0.160 0.000 0.936 74 S HN 0.905 nan 8.310 nan 0.000 0.530 75 S N -0.230 115.129 115.700 -0.567 0.000 2.501 75 S HA 0.221 4.691 4.470 -0.000 0.000 0.220 75 S C 0.840 175.404 174.600 -0.060 0.000 0.997 75 S CA 0.557 58.456 58.200 -0.501 0.000 0.919 75 S CB -0.564 61.690 63.200 -1.578 0.000 0.778 75 S HN 0.685 nan 8.310 nan 0.000 0.523 76 F N -0.087 119.615 119.950 -0.413 0.000 3.048 76 F HA -0.282 4.244 4.527 -0.000 0.000 0.287 76 F C 0.155 175.955 175.800 -0.001 0.000 0.796 76 F CA 0.562 58.452 58.000 -0.184 0.000 1.111 76 F CB -2.744 36.106 39.000 -0.251 0.000 1.320 76 F HN 0.293 nan 8.300 nan 0.000 0.430 77 Y N -1.535 118.711 120.300 -0.091 0.000 3.396 77 Y HA -0.322 4.228 4.550 -0.000 0.000 0.214 77 Y C 1.008 177.082 175.900 0.291 0.000 1.203 77 Y CA 1.213 59.333 58.100 0.033 0.000 1.401 77 Y CB -1.662 36.805 38.460 0.012 0.000 1.409 77 Y HN 0.400 nan 8.280 nan 0.000 0.594 78 T N -0.900 113.912 114.554 0.430 0.000 2.927 78 T HA 0.471 4.821 4.350 -0.000 0.000 0.286 78 T C -0.540 174.473 174.700 0.522 0.000 1.040 78 T CA -0.814 61.570 62.100 0.474 0.000 1.010 78 T CB 1.195 70.383 68.868 0.533 0.000 1.177 78 T HN 0.031 nan 8.240 nan 0.000 0.546 79 D N 1.863 122.512 120.400 0.416 0.000 2.347 79 D HA 0.323 4.963 4.640 -0.000 0.000 0.235 79 D C -0.727 175.791 176.300 0.362 0.000 1.149 79 D CA -0.090 54.136 54.000 0.377 0.000 0.850 79 D CB 0.284 41.225 40.800 0.234 0.000 1.061 79 D HN 0.335 nan 8.370 nan 0.000 0.487 80 W N 1.904 123.271 121.300 0.111 0.000 2.184 80 W HA 0.104 4.764 4.660 -0.000 0.000 0.338 80 W C 1.204 177.763 176.519 0.068 0.000 1.257 80 W CA -0.499 56.880 57.345 0.057 0.000 1.243 80 W CB -0.016 29.517 29.460 0.122 0.000 1.122 80 W HN 0.499 nan 8.180 nan 0.000 0.585 81 Y N 0.389 120.859 120.300 0.283 0.000 2.263 81 Y HA -0.119 4.431 4.550 -0.000 0.000 0.292 81 Y C 1.149 177.170 175.900 0.201 0.000 1.130 81 Y CA 1.615 59.833 58.100 0.197 0.000 1.179 81 Y CB -0.017 38.523 38.460 0.133 0.000 0.998 81 Y HN 0.379 nan 8.280 nan 0.000 0.532 82 Q N -2.204 117.846 119.800 0.417 0.000 2.738 82 Q HA 0.405 4.745 4.340 -0.000 0.000 0.301 82 Q C -3.196 172.949 176.000 0.241 0.000 0.901 82 Q CA -2.392 53.574 55.803 0.272 0.000 0.756 82 Q CB 1.991 30.851 28.738 0.203 0.000 1.463 82 Q HN -0.281 nan 8.270 nan 0.000 0.432 83 P HA -0.034 nan 4.420 nan 0.000 0.267 83 P C -0.522 176.792 177.300 0.022 0.000 1.200 83 P CA 0.130 63.189 63.100 -0.068 0.000 0.772 83 P CB 0.686 32.332 31.700 -0.089 0.000 0.855 84 S N 2.844 118.497 115.700 -0.078 0.000 2.506 84 S HA -0.027 4.443 4.470 -0.000 0.000 0.291 84 S C 0.234 174.835 174.600 0.002 0.000 1.230 84 S CA -0.350 57.900 58.200 0.082 0.000 1.107 84 S CB -0.676 62.491 63.200 -0.055 0.000 0.942 84 S HN 0.167 nan 8.310 nan 0.000 0.502 85 Q N 3.943 123.786 119.800 0.072 0.000 2.513 85 Q HA 0.201 4.541 4.340 -0.000 0.000 0.227 85 Q C 0.908 176.912 176.000 0.008 0.000 1.257 85 Q CA 0.051 55.871 55.803 0.028 0.000 0.915 85 Q CB 0.082 28.851 28.738 0.052 0.000 1.507 85 Q HN 0.938 nan 8.270 nan 0.000 0.543 86 S N 0.638 116.313 115.700 -0.042 0.000 5.309 86 S HA -0.121 4.349 4.470 -0.000 0.000 0.106 86 S C 0.615 175.157 174.600 -0.098 0.000 1.057 86 S CA 0.176 58.345 58.200 -0.052 0.000 1.384 86 S CB -0.624 62.557 63.200 -0.031 0.000 1.547 86 S HN 0.460 nan 8.310 nan 0.000 0.431 87 N N 2.561 121.153 118.700 -0.180 0.000 2.235 87 N HA 0.454 5.194 4.740 -0.000 0.000 0.209 87 N C 1.186 176.582 175.510 -0.189 0.000 1.122 87 N CA 0.668 53.589 53.050 -0.215 0.000 0.845 87 N CB 0.247 38.509 38.487 -0.375 0.000 1.004 87 N HN 1.457 nan 8.380 nan 0.000 0.499 88 G N 0.131 108.842 108.800 -0.149 0.000 2.160 88 G HA2 -0.381 3.578 3.960 -0.000 0.000 0.251 88 G HA3 -0.381 3.578 3.960 -0.000 0.000 0.251 88 G C -0.256 174.561 174.900 -0.139 0.000 1.008 88 G CA 0.291 45.322 45.100 -0.115 0.000 0.724 88 G HN 0.719 nan 8.290 nan 0.000 0.514 89 Q N 0.416 120.081 119.800 -0.224 0.000 2.263 89 Q HA 0.171 4.510 4.340 -0.000 0.000 0.289 89 Q C 1.465 177.352 176.000 -0.188 0.000 1.061 89 Q CA 0.807 56.442 55.803 -0.279 0.000 0.927 89 Q CB -0.052 28.392 28.738 -0.491 0.000 1.154 89 Q HN 0.748 nan 8.270 nan 0.000 0.378 90 N N 3.539 122.195 118.700 -0.074 0.000 2.279 90 N HA 0.092 4.832 4.740 -0.000 0.000 0.226 90 N C -1.042 174.525 175.510 0.096 0.000 1.126 90 N CA -0.366 52.690 53.050 0.009 0.000 0.846 90 N CB 0.254 38.765 38.487 0.040 0.000 1.050 90 N HN 0.528 nan 8.380 nan 0.000 0.502 91 Y N -2.656 117.571 120.300 -0.122 0.000 2.656 91 Y HA 0.471 5.021 4.550 -0.000 0.000 0.334 91 Y C -1.331 174.481 175.900 -0.146 0.000 1.179 91 Y CA -1.271 56.765 58.100 -0.107 0.000 1.050 91 Y CB 0.854 39.249 38.460 -0.108 0.000 1.308 91 Y HN -0.249 nan 8.280 nan 0.000 0.456 92 T N 2.684 117.214 114.554 -0.040 0.000 2.767 92 T HA 0.266 4.616 4.350 -0.000 0.000 0.288 92 T C -1.006 173.687 174.700 -0.012 0.000 0.963 92 T CA -0.301 61.744 62.100 -0.092 0.000 1.019 92 T CB -0.051 68.876 68.868 0.098 0.000 0.923 92 T HN 0.434 nan 8.240 nan 0.000 0.468 93 Y N 3.093 123.214 120.300 -0.299 0.000 2.632 93 Y HA 0.148 4.698 4.550 -0.000 0.000 0.329 93 Y C 1.241 177.197 175.900 0.093 0.000 1.174 93 Y CA -0.118 57.877 58.100 -0.175 0.000 1.469 93 Y CB 0.412 38.492 38.460 -0.634 0.000 1.242 93 Y HN 0.333 nan 8.280 nan 0.000 0.540 94 K N 4.195 124.756 120.400 0.268 0.000 3.253 94 K HA 0.048 4.368 4.320 -0.000 0.000 0.174 94 K C 0.068 176.779 176.600 0.185 0.000 1.071 94 K CA -0.275 56.151 56.287 0.230 0.000 0.836 94 K CB -0.189 32.407 32.500 0.160 0.000 0.922 94 K HN 0.810 nan 8.250 nan 0.000 0.565 95 W N 1.174 122.604 121.300 0.216 0.000 2.425 95 W HA -0.054 4.606 4.660 -0.000 0.000 0.277 95 W C 2.037 178.742 176.519 0.310 0.000 1.231 95 W CA 0.989 58.484 57.345 0.250 0.000 1.248 95 W CB 0.379 29.918 29.460 0.132 0.000 1.117 95 W HN 0.487 nan 8.180 nan 0.000 0.568 96 E N -0.510 119.955 120.200 0.443 0.000 2.072 96 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 96 E C 1.875 178.592 176.600 0.195 0.000 0.982 96 E CA 1.796 58.379 56.400 0.306 0.000 0.803 96 E CB -0.173 29.690 29.700 0.272 0.000 0.755 96 E HN 0.019 nan 8.360 nan 0.000 0.453 97 T N 0.593 115.269 114.554 0.204 0.000 2.746 97 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 97 T C 1.324 176.102 174.700 0.131 0.000 1.039 97 T CA 1.275 63.463 62.100 0.147 0.000 1.142 97 T CB -0.421 68.534 68.868 0.147 0.000 0.866 97 T HN 0.255 nan 8.240 nan 0.000 0.444 98 F N 1.724 121.680 119.950 0.011 0.000 2.075 98 F HA -0.007 4.520 4.527 -0.000 0.000 0.297 98 F C 1.893 177.725 175.800 0.054 0.000 1.113 98 F CA 1.219 59.192 58.000 -0.046 0.000 1.218 98 F CB -0.478 38.366 39.000 -0.259 0.000 0.984 98 F HN 0.042 nan 8.300 nan 0.000 0.472 99 L N -0.256 121.053 121.223 0.142 0.000 2.141 99 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 99 L C 2.302 179.214 176.870 0.069 0.000 1.094 99 L CA 1.724 56.651 54.840 0.146 0.000 0.763 99 L CB -1.009 41.283 42.059 0.389 0.000 0.908 99 L HN 0.376 nan 8.230 nan 0.000 0.437 100 T N -4.396 110.127 114.554 -0.052 0.000 3.022 100 T HA 0.138 4.488 4.350 -0.000 0.000 0.250 100 T C 1.751 176.394 174.700 -0.095 0.000 1.060 100 T CA -0.134 61.855 62.100 -0.186 0.000 1.013 100 T CB 0.384 68.876 68.868 -0.627 0.000 0.982 100 T HN 0.246 nan 8.240 nan 0.000 0.508 101 R N 0.471 120.933 120.500 -0.062 0.000 3.275 101 R HA 0.305 4.644 4.340 -0.000 0.000 0.154 101 R C 2.263 178.531 176.300 -0.054 0.000 0.843 101 R CA 0.327 56.412 56.100 -0.025 0.000 1.027 101 R CB 0.288 30.605 30.300 0.028 0.000 1.423 101 R HN 0.310 nan 8.270 nan 0.000 0.530 102 E N 1.572 121.718 120.200 -0.090 0.000 2.028 102 E HA -0.162 4.187 4.350 -0.000 0.000 0.191 102 E C 2.002 178.473 176.600 -0.215 0.000 0.988 102 E CA 1.414 57.757 56.400 -0.096 0.000 0.799 102 E CB -0.015 29.683 29.700 -0.003 0.000 0.755 102 E HN 0.151 nan 8.360 nan 0.000 0.447 103 M N 1.340 120.572 119.600 -0.614 0.000 2.067 103 M HA -0.077 4.403 4.480 -0.000 0.000 0.260 103 M C -0.894 175.299 176.300 -0.179 0.000 1.069 103 M CA 1.565 56.512 55.300 -0.589 0.000 1.117 103 M CB -0.736 31.246 32.600 -1.029 0.000 1.334 103 M HN -0.041 nan 8.290 nan 0.000 0.407 104 P HA -0.119 nan 4.420 nan 0.000 0.216 104 P C 0.993 178.299 177.300 0.010 0.000 1.150 104 P CA 2.232 65.329 63.100 -0.005 0.000 0.837 104 P CB -0.310 31.402 31.700 0.019 0.000 0.786 105 A N -0.908 121.916 122.820 0.006 0.000 1.902 105 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 105 A C 2.277 179.883 177.584 0.036 0.000 1.181 105 A CA 1.368 53.414 52.037 0.015 0.000 0.623 105 A CB -1.942 17.068 19.000 0.017 0.000 0.818 105 A HN 0.225 nan 8.150 nan 0.000 0.443 106 W N 0.535 121.767 121.300 -0.113 0.000 2.354 106 W HA -0.152 4.508 4.660 -0.000 0.000 0.315 106 W C 1.863 178.298 176.519 -0.140 0.000 1.206 106 W CA 1.926 59.204 57.345 -0.112 0.000 1.290 106 W CB -0.209 29.183 29.460 -0.114 0.000 1.152 106 W HN 0.254 nan 8.180 nan 0.000 0.489 107 L N 0.135 121.520 121.223 0.269 0.000 2.131 107 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 107 L C 2.607 179.448 176.870 -0.048 0.000 1.092 107 L CA 1.686 56.579 54.840 0.088 0.000 0.759 107 L CB -0.959 41.087 42.059 -0.022 0.000 0.903 107 L HN 0.199 nan 8.230 nan 0.000 0.435 108 Q N 0.207 119.983 119.800 -0.040 0.000 2.020 108 Q HA -0.182 4.158 4.340 -0.000 0.000 0.198 108 Q C 2.354 178.288 176.000 -0.110 0.000 0.974 108 Q CA 1.564 57.332 55.803 -0.059 0.000 0.829 108 Q CB -0.067 28.649 28.738 -0.037 0.000 0.894 108 Q HN 0.453 nan 8.270 nan 0.000 0.433 109 A N 1.301 124.030 122.820 -0.152 0.000 1.908 109 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 109 A C 1.765 179.190 177.584 -0.265 0.000 1.181 109 A CA 1.796 53.713 52.037 -0.200 0.000 0.627 109 A CB -0.549 18.310 19.000 -0.236 0.000 0.818 109 A HN 0.509 nan 8.150 nan 0.000 0.445 110 N N -1.177 117.285 118.700 -0.396 0.000 2.405 110 N HA 0.038 4.778 4.740 -0.000 0.000 0.175 110 N C 1.001 176.359 175.510 -0.254 0.000 1.051 110 N CA 0.854 53.646 53.050 -0.431 0.000 0.899 110 N CB 0.184 38.153 38.487 -0.863 0.000 1.000 110 N HN 0.545 nan 8.380 nan 0.000 0.451 111 K N -0.838 119.449 120.400 -0.188 0.000 2.481 111 K HA 0.214 4.534 4.320 -0.000 0.000 0.210 111 K C 0.437 177.011 176.600 -0.043 0.000 1.161 111 K CA 0.287 56.516 56.287 -0.097 0.000 1.023 111 K CB 1.742 34.166 32.500 -0.127 0.000 0.971 111 K HN 0.060 nan 8.250 nan 0.000 0.577 112 G N 1.848 110.611 108.800 -0.062 0.000 2.136 112 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.242 112 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.242 112 G C 0.041 174.928 174.900 -0.022 0.000 0.989 112 G CA 0.004 45.080 45.100 -0.040 0.000 0.682 112 G HN 0.081 nan 8.290 nan 0.000 0.522 113 V N 1.229 121.140 119.914 -0.004 0.000 2.508 113 V HA 0.520 4.640 4.120 -0.000 0.000 0.281 113 V C 1.294 177.396 176.094 0.013 0.000 1.041 113 V CA 0.433 62.753 62.300 0.034 0.000 1.016 113 V CB 1.474 33.348 31.823 0.084 0.000 0.984 113 V HN 0.612 nan 8.190 nan 0.000 0.478 114 S N 6.341 122.035 115.700 -0.010 0.000 2.549 114 S HA 0.191 4.661 4.470 -0.000 0.000 0.283 114 S C -1.398 173.239 174.600 0.062 0.000 1.320 114 S CA -0.891 57.312 58.200 0.005 0.000 1.058 114 S CB 0.977 64.155 63.200 -0.036 0.000 0.882 114 S HN 0.629 nan 8.310 nan 0.000 0.498 115 P HA 0.092 nan 4.420 nan 0.000 0.233 115 P C 0.117 177.393 177.300 -0.041 0.000 1.167 115 P CA 0.543 63.648 63.100 0.008 0.000 0.770 115 P CB 0.066 31.763 31.700 -0.005 0.000 0.837 116 T N -5.837 108.724 114.554 0.013 0.000 2.930 116 T HA 0.583 4.932 4.350 -0.000 0.000 0.290 116 T C 0.744 175.485 174.700 0.069 0.000 1.052 116 T CA -0.292 61.801 62.100 -0.012 0.000 1.017 116 T CB 1.464 70.339 68.868 0.012 0.000 1.137 116 T HN 0.079 nan 8.240 nan 0.000 0.511 117 G N 1.597 110.373 108.800 -0.040 0.000 2.198 117 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.257 117 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.257 117 G C -0.120 174.691 174.900 -0.150 0.000 1.042 117 G CA -0.166 44.839 45.100 -0.158 0.000 0.791 117 G HN 0.925 nan 8.290 nan 0.000 0.502 118 N N -0.242 118.435 118.700 -0.038 0.000 2.671 118 N HA 0.804 5.544 4.740 -0.000 0.000 0.303 118 N C 0.019 175.638 175.510 0.181 0.000 1.277 118 N CA 0.152 53.248 53.050 0.075 0.000 0.933 118 N CB 1.703 40.245 38.487 0.092 0.000 1.190 118 N HN 0.763 nan 8.380 nan 0.000 0.600 119 A N -0.353 122.592 122.820 0.209 0.000 2.355 119 A HA 0.755 5.074 4.320 -0.000 0.000 0.317 119 A C -0.980 176.652 177.584 0.080 0.000 1.094 119 A CA -0.683 51.457 52.037 0.172 0.000 0.764 119 A CB 1.097 20.034 19.000 -0.104 0.000 1.230 119 A HN 0.643 nan 8.150 nan 0.000 0.448 120 A N 1.739 124.476 122.820 -0.138 0.000 2.271 120 A HA 0.658 4.977 4.320 -0.000 0.000 0.317 120 A C -0.766 176.684 177.584 -0.223 0.000 1.245 120 A CA -0.410 51.358 52.037 -0.448 0.000 0.857 120 A CB 0.638 18.980 19.000 -1.098 0.000 1.175 120 A HN 1.154 nan 8.150 nan 0.000 0.512 121 V N 2.395 122.188 119.914 -0.202 0.000 2.444 121 V HA 0.780 4.900 4.120 -0.000 0.000 0.294 121 V C 0.597 176.624 176.094 -0.112 0.000 1.022 121 V CA 0.057 62.257 62.300 -0.167 0.000 0.850 121 V CB 1.590 33.242 31.823 -0.284 0.000 0.992 121 V HN 1.206 nan 8.190 nan 0.000 0.426 122 G N 4.586 113.340 108.800 -0.076 0.000 2.605 122 G HA2 0.848 4.808 3.960 -0.000 0.000 0.296 122 G HA3 0.848 4.808 3.960 -0.000 0.000 0.296 122 G C -1.490 173.320 174.900 -0.150 0.000 1.304 122 G CA -0.670 44.384 45.100 -0.076 0.000 0.941 122 G HN 0.719 nan 8.290 nan 0.000 0.475 123 L N -1.128 119.883 121.223 -0.354 0.000 2.424 123 L HA 0.865 5.204 4.340 -0.000 0.000 0.258 123 L C 0.559 176.946 176.870 -0.806 0.000 0.995 123 L CA -0.389 53.966 54.840 -0.809 0.000 0.821 123 L CB 0.441 41.579 42.059 -1.536 0.000 1.383 123 L HN 1.250 nan 8.230 nan 0.000 0.410 124 S N 1.407 116.629 115.700 -0.798 0.000 4.112 124 S HA -0.384 4.086 4.470 -0.000 0.000 0.602 124 S C 1.404 175.980 174.600 -0.040 0.000 1.939 124 S CA 2.503 60.523 58.200 -0.300 0.000 4.230 124 S CB -1.148 61.840 63.200 -0.353 0.000 0.245 124 S HN 1.109 nan 8.310 nan 0.000 0.530 125 M N 1.507 121.090 119.600 -0.029 0.000 2.113 125 M HA -0.185 4.295 4.480 -0.000 0.000 0.255 125 M C 1.932 178.103 176.300 -0.215 0.000 1.073 125 M CA 3.506 58.655 55.300 -0.252 0.000 1.091 125 M CB -0.572 31.654 32.600 -0.624 0.000 1.309 125 M HN 0.804 nan 8.290 nan 0.000 0.407 126 S N -0.869 114.729 115.700 -0.170 0.000 2.603 126 S HA 0.120 4.590 4.470 -0.000 0.000 0.220 126 S C 1.755 176.305 174.600 -0.082 0.000 0.967 126 S CA 0.280 58.450 58.200 -0.049 0.000 0.920 126 S CB -0.754 62.442 63.200 -0.005 0.000 0.773 126 S HN 0.665 nan 8.310 nan 0.000 0.529 127 G N 2.166 110.888 108.800 -0.130 0.000 2.446 127 G HA2 0.005 3.965 3.960 -0.000 0.000 0.217 127 G HA3 0.005 3.965 3.960 -0.000 0.000 0.217 127 G C 1.379 176.223 174.900 -0.093 0.000 1.168 127 G CA 0.575 45.587 45.100 -0.146 0.000 0.771 127 G HN 0.616 nan 8.290 nan 0.000 0.551 128 G N 0.473 109.264 108.800 -0.015 0.000 2.408 128 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 128 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 128 G C 2.129 177.082 174.900 0.088 0.000 1.150 128 G CA 1.410 46.533 45.100 0.038 0.000 0.776 128 G HN 0.420 nan 8.290 nan 0.000 0.542 129 S N 1.223 117.004 115.700 0.135 0.000 2.370 129 S HA -0.089 4.381 4.470 -0.000 0.000 0.226 129 S C 2.788 177.399 174.600 0.018 0.000 1.033 129 S CA 1.284 59.575 58.200 0.152 0.000 1.011 129 S CB -0.428 62.893 63.200 0.201 0.000 0.852 129 S HN 0.597 nan 8.310 nan 0.000 0.457 130 A N 1.479 124.249 122.820 -0.083 0.000 1.902 130 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 130 A C 2.133 179.633 177.584 -0.139 0.000 1.181 130 A CA 1.236 53.156 52.037 -0.195 0.000 0.623 130 A CB -0.738 18.145 19.000 -0.195 0.000 0.818 130 A HN 0.462 nan 8.150 nan 0.000 0.443 131 L N -0.443 120.738 121.223 -0.071 0.000 2.093 131 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 131 L C 2.347 179.245 176.870 0.046 0.000 1.085 131 L CA 0.600 55.424 54.840 -0.027 0.000 0.755 131 L CB -0.477 41.553 42.059 -0.049 0.000 0.904 131 L HN 0.298 nan 8.230 nan 0.000 0.435 132 I N -0.016 120.612 120.570 0.096 0.000 2.315 132 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 132 I C 2.490 178.790 176.117 0.305 0.000 1.117 132 I CA 1.543 62.968 61.300 0.208 0.000 1.404 132 I CB -0.786 37.367 38.000 0.256 0.000 1.071 132 I HN 0.263 nan 8.210 nan 0.000 0.419 133 L N 0.556 121.901 121.223 0.203 0.000 2.046 133 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 133 L C 2.764 179.867 176.870 0.387 0.000 1.077 133 L CA 1.443 56.448 54.840 0.276 0.000 0.747 133 L CB -0.640 41.336 42.059 -0.139 0.000 0.896 133 L HN 0.180 nan 8.230 nan 0.000 0.432 134 A N -0.180 122.741 122.820 0.169 0.000 1.930 134 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 134 A C 2.529 180.202 177.584 0.148 0.000 1.175 134 A CA 1.510 53.672 52.037 0.208 0.000 0.627 134 A CB -0.649 18.406 19.000 0.092 0.000 0.815 134 A HN 0.394 nan 8.150 nan 0.000 0.443 135 A N -1.378 121.477 122.820 0.058 0.000 1.908 135 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 135 A C 1.990 179.409 177.584 -0.275 0.000 1.181 135 A CA 1.686 53.636 52.037 -0.145 0.000 0.627 135 A CB -0.694 18.136 19.000 -0.282 0.000 0.818 135 A HN 0.642 nan 8.150 nan 0.000 0.445 136 Y N -3.583 116.752 120.300 0.059 0.000 2.478 136 Y HA 0.180 4.730 4.550 -0.000 0.000 0.261 136 Y C 0.003 175.644 175.900 -0.432 0.000 1.127 136 Y CA 0.153 58.143 58.100 -0.184 0.000 1.288 136 Y CB 0.363 38.665 38.460 -0.263 0.000 1.084 136 Y HN 0.338 nan 8.280 nan 0.000 0.530 137 Y N 0.359 120.800 120.300 0.234 0.000 2.470 137 Y HA 0.290 4.840 4.550 -0.000 0.000 0.352 137 Y C -1.906 174.072 175.900 0.131 0.000 0.967 137 Y CA -3.145 55.060 58.100 0.174 0.000 1.121 137 Y CB 0.269 38.855 38.460 0.209 0.000 1.149 137 Y HN -0.066 nan 8.280 nan 0.000 0.641 138 P HA -0.217 nan 4.420 nan 0.000 0.216 138 P C 1.021 178.368 177.300 0.079 0.000 1.150 138 P CA 1.603 64.771 63.100 0.113 0.000 0.837 138 P CB 0.628 32.360 31.700 0.054 0.000 0.786 139 Q N 0.092 119.924 119.800 0.053 0.000 2.119 139 Q HA -0.170 4.170 4.340 -0.000 0.000 0.201 139 Q C 2.367 178.337 176.000 -0.049 0.000 0.972 139 Q CA 1.429 57.241 55.803 0.014 0.000 0.847 139 Q CB -0.764 27.986 28.738 0.020 0.000 0.903 139 Q HN 0.497 nan 8.270 nan 0.000 0.433 140 Q N -0.764 118.965 119.800 -0.118 0.000 2.137 140 Q HA -0.056 4.284 4.340 -0.000 0.000 0.198 140 Q C -0.378 175.236 176.000 -0.645 0.000 0.960 140 Q CA 0.649 56.190 55.803 -0.438 0.000 0.847 140 Q CB 0.384 28.726 28.738 -0.660 0.000 0.915 140 Q HN 0.161 nan 8.270 nan 0.000 0.448 141 F N 1.132 121.079 119.950 -0.005 0.000 2.550 141 F HA 0.358 4.884 4.527 -0.000 0.000 0.348 141 F C -1.969 173.845 175.800 0.023 0.000 1.219 141 F CA -2.559 55.426 58.000 -0.025 0.000 1.203 141 F CB 1.740 40.711 39.000 -0.050 0.000 1.436 141 F HN 0.070 nan 8.300 nan 0.000 0.541 142 P HA -0.100 nan 4.420 nan 0.000 0.245 142 P C -0.424 176.974 177.300 0.164 0.000 1.212 142 P CA 0.881 64.058 63.100 0.130 0.000 0.774 142 P CB 0.305 32.051 31.700 0.077 0.000 0.999 143 Y N 0.848 121.196 120.300 0.080 0.000 2.406 143 Y HA 0.585 5.134 4.550 -0.000 0.000 0.340 143 Y C -1.331 174.577 175.900 0.013 0.000 0.975 143 Y CA -1.323 56.804 58.100 0.044 0.000 1.056 143 Y CB 1.891 40.367 38.460 0.026 0.000 1.210 143 Y HN -0.080 nan 8.280 nan 0.000 0.448 144 A N 3.720 126.553 122.820 0.022 0.000 2.455 144 A HA 0.922 5.242 4.320 -0.000 0.000 0.300 144 A C -1.746 175.830 177.584 -0.015 0.000 1.040 144 A CA -0.196 51.852 52.037 0.018 0.000 0.697 144 A CB 0.956 19.914 19.000 -0.071 0.000 1.265 144 A HN 1.204 nan 8.150 nan 0.000 0.407 145 A N 0.963 123.814 122.820 0.051 0.000 2.355 145 A HA 0.834 5.154 4.320 -0.000 0.000 0.317 145 A C -0.230 177.357 177.584 0.005 0.000 1.094 145 A CA -0.226 51.863 52.037 0.086 0.000 0.764 145 A CB 1.415 20.481 19.000 0.111 0.000 1.230 145 A HN 1.697 nan 8.150 nan 0.000 0.448 146 S N 2.475 118.182 115.700 0.012 0.000 2.596 146 S HA 0.631 5.100 4.470 -0.000 0.000 0.318 146 S C -1.001 173.623 174.600 0.040 0.000 1.097 146 S CA -0.512 57.654 58.200 -0.058 0.000 1.080 146 S CB 0.016 63.112 63.200 -0.173 0.000 0.991 146 S HN 0.579 nan 8.310 nan 0.000 0.471 147 L N 4.305 125.523 121.223 -0.007 0.000 2.276 147 L HA 0.445 4.785 4.340 -0.000 0.000 0.286 147 L C 0.433 177.275 176.870 -0.047 0.000 1.024 147 L CA -0.720 54.197 54.840 0.127 0.000 0.826 147 L CB 1.228 43.321 42.059 0.056 0.000 1.211 147 L HN 0.881 nan 8.230 nan 0.000 0.422 148 S N 1.227 117.001 115.700 0.124 0.000 3.614 148 S HA -0.157 4.313 4.470 -0.000 0.000 0.360 148 S C 0.698 175.107 174.600 -0.319 0.000 1.023 148 S CA 0.555 58.752 58.200 -0.006 0.000 1.114 148 S CB -1.239 62.156 63.200 0.325 0.000 0.907 148 S HN 0.986 nan 8.310 nan 0.000 0.470 149 G N -0.524 108.065 108.800 -0.351 0.000 2.562 149 G HA2 0.569 4.528 3.960 -0.000 0.000 0.275 149 G HA3 0.569 4.528 3.960 -0.000 0.000 0.275 149 G C -0.493 173.988 174.900 -0.699 0.000 1.196 149 G CA -0.740 44.091 45.100 -0.448 0.000 0.908 149 G HN 0.272 nan 8.290 nan 0.000 0.524 150 F N 0.560 120.411 119.950 -0.165 0.000 2.291 150 F HA 0.311 4.838 4.527 -0.000 0.000 0.368 150 F C 1.048 176.676 175.800 -0.287 0.000 1.085 150 F CA -0.509 57.277 58.000 -0.356 0.000 1.165 150 F CB 1.327 40.118 39.000 -0.347 0.000 1.429 150 F HN 0.121 nan 8.300 nan 0.000 0.503 151 L N 1.997 123.091 121.223 -0.216 0.000 2.627 151 L HA 0.147 4.487 4.340 -0.000 0.000 0.232 151 L C 0.716 177.590 176.870 0.007 0.000 1.150 151 L CA 0.332 55.103 54.840 -0.114 0.000 0.917 151 L CB -0.395 41.535 42.059 -0.215 0.000 1.104 151 L HN 0.489 nan 8.230 nan 0.000 0.445 152 N N -0.140 118.498 118.700 -0.102 0.000 2.651 152 N HA 0.125 4.865 4.740 -0.000 0.000 0.277 152 N C -1.738 173.774 175.510 0.003 0.000 1.787 152 N CA -1.155 51.902 53.050 0.012 0.000 0.818 152 N CB 0.753 39.286 38.487 0.076 0.000 1.316 152 N HN -0.149 nan 8.380 nan 0.000 0.503 153 P HA -0.147 nan 4.420 nan 0.000 0.218 153 P C 0.912 178.497 177.300 0.474 0.000 1.146 153 P CA 1.217 64.502 63.100 0.308 0.000 0.813 153 P CB 0.218 32.157 31.700 0.399 0.000 0.778 154 S N -2.368 113.554 115.700 0.369 0.000 2.558 154 S HA 0.033 4.503 4.470 -0.000 0.000 0.217 154 S C 0.950 175.662 174.600 0.186 0.000 0.975 154 S CA -0.232 58.140 58.200 0.287 0.000 0.912 154 S CB -0.435 62.923 63.200 0.262 0.000 0.776 154 S HN 0.036 nan 8.310 nan 0.000 0.526 155 E N 1.558 121.922 120.200 0.273 0.000 2.266 155 E HA 0.451 4.801 4.350 -0.000 0.000 0.277 155 E C 1.275 178.015 176.600 0.234 0.000 1.018 155 E CA 0.551 57.097 56.400 0.244 0.000 0.840 155 E CB 1.160 31.020 29.700 0.266 0.000 1.082 155 E HN 0.315 nan 8.360 nan 0.000 0.395 156 G N 4.454 113.307 108.800 0.088 0.000 2.698 156 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.337 156 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.337 156 G C 0.533 175.526 174.900 0.154 0.000 1.286 156 G CA 0.737 45.840 45.100 0.006 0.000 1.000 156 G HN 0.706 nan 8.290 nan 0.000 0.547 157 W N 0.833 122.006 121.300 -0.211 0.000 3.256 157 W HA 0.421 5.081 4.660 -0.001 0.000 0.269 157 W C 2.116 178.504 176.519 -0.219 0.000 1.310 157 W CA -0.743 56.462 57.345 -0.233 0.000 1.673 157 W CB -1.389 27.906 29.460 -0.275 0.000 1.115 157 W HN 0.545 nan 8.180 nan 0.000 0.686 158 W N 1.515 122.911 121.300 0.161 0.000 2.338 158 W HA -0.170 4.490 4.660 -0.000 0.000 0.304 158 W C -0.268 176.279 176.519 0.046 0.000 1.212 158 W CA 0.990 58.404 57.345 0.115 0.000 1.264 158 W CB -1.780 27.766 29.460 0.144 0.000 1.142 158 W HN -0.154 nan 8.180 nan 0.000 0.512 159 P HA -0.177 nan 4.420 nan 0.000 0.215 159 P C 1.446 178.702 177.300 -0.074 0.000 1.153 159 P CA 2.618 65.545 63.100 -0.288 0.000 0.853 159 P CB -0.286 30.927 31.700 -0.812 0.000 0.788 160 T N -0.426 114.101 114.554 -0.045 0.000 2.737 160 T HA -0.075 4.274 4.350 -0.000 0.000 0.265 160 T C 1.756 176.474 174.700 0.030 0.000 1.038 160 T CA 1.054 63.135 62.100 -0.033 0.000 1.144 160 T CB -0.916 67.894 68.868 -0.095 0.000 0.866 160 T HN 0.054 nan 8.240 nan 0.000 0.434 161 L N 0.252 121.520 121.223 0.075 0.000 2.046 161 L HA -0.018 4.321 4.340 -0.000 0.000 0.208 161 L C 2.485 179.438 176.870 0.139 0.000 1.077 161 L CA 1.206 56.107 54.840 0.103 0.000 0.747 161 L CB -0.592 41.538 42.059 0.119 0.000 0.896 161 L HN 0.259 nan 8.230 nan 0.000 0.432 162 I N -0.128 120.563 120.570 0.201 0.000 2.315 162 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 162 I C 2.612 178.829 176.117 0.166 0.000 1.117 162 I CA 1.344 62.762 61.300 0.197 0.000 1.404 162 I CB -0.729 37.423 38.000 0.254 0.000 1.071 162 I HN 0.267 nan 8.210 nan 0.000 0.419 163 G N 1.012 109.903 108.800 0.151 0.000 2.418 163 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 163 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 163 G C 1.692 176.656 174.900 0.107 0.000 1.158 163 G CA 0.496 45.671 45.100 0.126 0.000 0.771 163 G HN 0.270 nan 8.290 nan 0.000 0.545 164 L N 0.576 121.849 121.223 0.084 0.000 2.109 164 L HA 0.055 4.394 4.340 -0.000 0.000 0.207 164 L C 3.343 180.266 176.870 0.088 0.000 1.086 164 L CA 0.869 55.751 54.840 0.069 0.000 0.760 164 L CB -0.300 41.785 42.059 0.042 0.000 0.910 164 L HN 0.284 nan 8.230 nan 0.000 0.437 165 A N -0.213 122.667 122.820 0.101 0.000 1.898 165 A HA -0.188 4.131 4.320 -0.000 0.000 0.216 165 A C 2.315 179.979 177.584 0.132 0.000 1.181 165 A CA 1.489 53.587 52.037 0.102 0.000 0.620 165 A CB -0.426 18.621 19.000 0.079 0.000 0.819 165 A HN 0.315 nan 8.150 nan 0.000 0.442 166 M N -0.763 118.940 119.600 0.172 0.000 2.159 166 M HA -0.157 4.322 4.480 -0.000 0.000 0.263 166 M C 2.100 178.544 176.300 0.240 0.000 1.063 166 M CA 1.834 57.272 55.300 0.229 0.000 1.110 166 M CB -0.415 32.345 32.600 0.266 0.000 1.374 166 M HN 0.586 nan 8.290 nan 0.000 0.411 167 N N 0.554 119.358 118.700 0.175 0.000 2.142 167 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 167 N C 1.291 176.873 175.510 0.120 0.000 1.023 167 N CA 1.620 54.753 53.050 0.138 0.000 0.852 167 N CB -0.089 38.453 38.487 0.092 0.000 0.998 167 N HN 0.230 nan 8.380 nan 0.000 0.424 168 D N -1.103 119.363 120.400 0.109 0.000 2.219 168 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 168 D C -0.024 176.342 176.300 0.111 0.000 0.970 168 D CA 0.626 54.683 54.000 0.094 0.000 0.851 168 D CB -0.092 40.758 40.800 0.084 0.000 0.943 168 D HN 0.101 nan 8.370 nan 0.000 0.488 169 S N -1.274 114.512 115.700 0.143 0.000 3.158 169 S HA 0.499 4.968 4.470 -0.000 0.000 0.215 169 S C 0.708 175.460 174.600 0.254 0.000 1.359 169 S CA 0.159 58.451 58.200 0.153 0.000 0.974 169 S CB -0.340 62.926 63.200 0.111 0.000 1.336 169 S HN 0.458 nan 8.310 nan 0.000 0.488 170 G N 1.845 110.777 108.800 0.221 0.000 2.175 170 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.244 170 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.244 170 G C 1.018 175.965 174.900 0.079 0.000 0.982 170 G CA 0.131 45.387 45.100 0.259 0.000 0.641 170 G HN 1.926 nan 8.290 nan 0.000 0.527 171 G N -1.377 107.486 108.800 0.105 0.000 2.176 171 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.252 171 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.252 171 G C 0.306 175.174 174.900 -0.053 0.000 1.024 171 G CA 0.708 45.810 45.100 0.003 0.000 0.755 171 G HN 1.304 nan 8.290 nan 0.000 0.507 172 Y N -0.042 120.322 120.300 0.107 0.000 2.326 172 Y HA 0.454 5.004 4.550 -0.000 0.000 0.333 172 Y C 0.900 176.922 175.900 0.204 0.000 1.240 172 Y CA -0.519 57.690 58.100 0.183 0.000 1.365 172 Y CB 0.756 39.390 38.460 0.291 0.000 1.289 172 Y HN 0.160 nan 8.280 nan 0.000 0.548 173 N N 1.172 120.107 118.700 0.391 0.000 2.476 173 N HA 0.271 5.011 4.740 -0.000 0.000 0.257 173 N C 0.261 175.861 175.510 0.150 0.000 0.970 173 N CA 0.066 53.259 53.050 0.239 0.000 0.938 173 N CB 1.608 40.200 38.487 0.174 0.000 1.144 173 N HN 0.831 nan 8.380 nan 0.000 0.500 174 A N 4.126 126.980 122.820 0.057 0.000 2.024 174 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 174 A C 1.664 179.211 177.584 -0.061 0.000 1.164 174 A CA 1.508 53.478 52.037 -0.111 0.000 0.643 174 A CB -0.379 18.678 19.000 0.094 0.000 0.806 174 A HN 0.786 nan 8.150 nan 0.000 0.451 175 N N 0.090 118.838 118.700 0.079 0.000 2.223 175 N HA -0.078 4.662 4.740 -0.000 0.000 0.185 175 N C 1.689 177.260 175.510 0.102 0.000 1.016 175 N CA 1.479 54.607 53.050 0.131 0.000 0.863 175 N CB -0.149 38.407 38.487 0.115 0.000 0.983 175 N HN 0.413 nan 8.380 nan 0.000 0.429 176 S N -0.034 115.715 115.700 0.082 0.000 2.461 176 S HA 0.024 4.494 4.470 -0.000 0.000 0.228 176 S C 1.650 176.293 174.600 0.072 0.000 1.005 176 S CA 0.449 58.763 58.200 0.190 0.000 0.942 176 S CB -0.022 63.401 63.200 0.371 0.000 0.776 176 S HN 0.344 nan 8.310 nan 0.000 0.514 177 M N -0.115 119.124 119.600 -0.601 0.000 2.094 177 M HA 0.013 4.493 4.480 -0.000 0.000 0.256 177 M C 0.411 176.320 176.300 -0.652 0.000 1.096 177 M CA 1.496 55.934 55.300 -1.436 0.000 1.133 177 M CB 0.118 31.222 32.600 -2.493 0.000 1.284 177 M HN 0.336 nan 8.290 nan 0.000 0.424 178 W N 1.403 122.378 121.300 -0.542 0.000 2.846 178 W HA 0.497 5.156 4.660 -0.001 0.000 0.391 178 W C 0.724 177.342 176.519 0.165 0.000 1.011 178 W CA 0.245 57.337 57.345 -0.421 0.000 1.832 178 W CB -1.115 27.634 29.460 -1.185 0.000 1.151 178 W HN 0.676 nan 8.180 nan 0.000 0.582 179 G N 2.134 111.205 108.800 0.452 0.000 2.698 179 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.233 179 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.233 179 G C -2.408 172.790 174.900 0.497 0.000 1.352 179 G CA -0.900 44.426 45.100 0.378 0.000 0.879 179 G HN -0.156 nan 8.290 nan 0.000 0.567 180 P HA 0.202 nan 4.420 nan 0.000 0.272 180 P C 1.249 178.628 177.300 0.133 0.000 1.230 180 P CA 0.834 64.040 63.100 0.177 0.000 0.788 180 P CB 0.949 32.697 31.700 0.079 0.000 0.949 181 S N 0.485 116.044 115.700 -0.236 0.000 2.440 181 S HA -0.177 4.293 4.470 -0.000 0.000 0.240 181 S C 1.686 176.156 174.600 -0.215 0.000 1.014 181 S CA 1.619 59.424 58.200 -0.658 0.000 0.980 181 S CB -1.494 61.358 63.200 -0.580 0.000 0.775 181 S HN 0.617 nan 8.310 nan 0.000 0.499 182 S N 0.500 116.182 115.700 -0.030 0.000 2.527 182 S HA 0.071 4.540 4.470 -0.000 0.000 0.222 182 S C 0.527 175.204 174.600 0.128 0.000 0.985 182 S CA -0.048 58.176 58.200 0.041 0.000 0.921 182 S CB -0.549 62.666 63.200 0.025 0.000 0.772 182 S HN 0.566 nan 8.310 nan 0.000 0.529 183 D N 3.299 123.840 120.400 0.234 0.000 2.443 183 D HA 0.082 4.721 4.640 -0.000 0.000 0.239 183 D C -1.293 175.173 176.300 0.277 0.000 1.136 183 D CA -1.416 52.748 54.000 0.274 0.000 0.879 183 D CB 1.435 42.464 40.800 0.381 0.000 1.195 183 D HN 0.080 nan 8.370 nan 0.000 0.443 184 P HA -0.109 nan 4.420 nan 0.000 0.225 184 P C 0.912 178.243 177.300 0.052 0.000 1.148 184 P CA 0.635 63.806 63.100 0.118 0.000 0.779 184 P CB 0.140 31.893 31.700 0.088 0.000 0.780 185 A N -0.891 121.956 122.820 0.044 0.000 2.019 185 A HA -0.131 4.188 4.320 -0.000 0.000 0.219 185 A C 2.066 179.305 177.584 -0.574 0.000 1.164 185 A CA 1.037 52.904 52.037 -0.283 0.000 0.644 185 A CB -1.687 17.147 19.000 -0.278 0.000 0.805 185 A HN 0.176 nan 8.150 nan 0.000 0.449 186 W N 0.194 121.353 121.300 -0.236 0.000 2.381 186 W HA -0.064 4.596 4.660 -0.000 0.000 0.301 186 W C 2.310 178.679 176.519 -0.249 0.000 1.205 186 W CA 1.635 58.834 57.345 -0.244 0.000 1.285 186 W CB -0.026 29.436 29.460 0.003 0.000 1.133 186 W HN 0.205 nan 8.180 nan 0.000 0.521 187 K N -0.097 120.347 120.400 0.075 0.000 2.167 187 K HA -0.074 4.246 4.320 -0.000 0.000 0.203 187 K C 2.181 178.766 176.600 -0.025 0.000 1.052 187 K CA 0.546 56.859 56.287 0.044 0.000 0.956 187 K CB -0.278 32.265 32.500 0.072 0.000 0.735 187 K HN -0.082 nan 8.250 nan 0.000 0.451 188 R N 1.645 122.083 120.500 -0.104 0.000 2.096 188 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 188 R C 0.626 176.878 176.300 -0.080 0.000 1.127 188 R CA 1.361 57.416 56.100 -0.076 0.000 0.968 188 R CB -0.142 30.039 30.300 -0.198 0.000 0.861 188 R HN 0.215 nan 8.270 nan 0.000 0.440 189 N N 1.293 119.768 118.700 -0.375 0.000 2.279 189 N HA -0.022 4.718 4.740 -0.000 0.000 0.226 189 N C -0.750 174.642 175.510 -0.198 0.000 1.126 189 N CA 0.003 52.817 53.050 -0.393 0.000 0.846 189 N CB 0.415 38.239 38.487 -1.106 0.000 1.050 189 N HN 0.175 nan 8.380 nan 0.000 0.502 190 D N 1.226 121.588 120.400 -0.063 0.000 2.359 190 D HA 0.196 4.835 4.640 -0.000 0.000 0.230 190 D C -1.747 174.620 176.300 0.112 0.000 1.118 190 D CA -1.999 52.032 54.000 0.051 0.000 0.844 190 D CB 2.269 43.120 40.800 0.085 0.000 1.059 190 D HN -0.061 nan 8.370 nan 0.000 0.493 191 P HA -0.183 nan 4.420 nan 0.000 0.216 191 P C 1.532 179.059 177.300 0.379 0.000 1.153 191 P CA 1.093 64.341 63.100 0.247 0.000 0.858 191 P CB 0.169 31.966 31.700 0.162 0.000 0.789 192 M N -0.596 119.209 119.600 0.343 0.000 2.080 192 M HA -0.144 4.336 4.480 -0.000 0.000 0.260 192 M C 1.788 178.148 176.300 0.099 0.000 1.068 192 M CA 1.920 57.362 55.300 0.238 0.000 1.109 192 M CB -1.188 31.528 32.600 0.193 0.000 1.342 192 M HN -0.279 nan 8.290 nan 0.000 0.405 193 V N 0.060 120.033 119.914 0.098 0.000 2.515 193 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 193 V C 1.950 178.067 176.094 0.038 0.000 1.058 193 V CA 1.333 63.668 62.300 0.058 0.000 1.064 193 V CB -0.859 31.003 31.823 0.064 0.000 0.675 193 V HN 0.500 nan 8.190 nan 0.000 0.461 194 Q N -0.978 118.854 119.800 0.053 0.000 2.320 194 Q HA 0.276 4.616 4.340 -0.000 0.000 0.201 194 Q C 1.914 177.916 176.000 0.004 0.000 0.910 194 Q CA 0.245 56.045 55.803 -0.004 0.000 0.946 194 Q CB 0.083 28.793 28.738 -0.047 0.000 1.062 194 Q HN 0.575 nan 8.270 nan 0.000 0.503 195 I N 1.428 122.013 120.570 0.025 0.000 2.194 195 I HA -0.267 3.903 4.170 -0.000 0.000 0.246 195 I C -0.750 175.367 176.117 0.001 0.000 1.093 195 I CA 1.328 62.635 61.300 0.012 0.000 1.355 195 I CB -1.120 36.808 38.000 -0.121 0.000 1.046 195 I HN 0.131 nan 8.210 nan 0.000 0.413 196 P HA -0.158 nan 4.420 nan 0.000 0.218 196 P C 1.406 178.679 177.300 -0.046 0.000 1.148 196 P CA 1.473 64.544 63.100 -0.049 0.000 0.822 196 P CB -0.057 31.615 31.700 -0.047 0.000 0.784 197 R N -0.908 119.554 120.500 -0.063 0.000 2.073 197 R HA 0.013 4.353 4.340 -0.000 0.000 0.229 197 R C 2.306 178.583 176.300 -0.039 0.000 1.120 197 R CA 1.008 57.054 56.100 -0.090 0.000 0.967 197 R CB -0.948 29.225 30.300 -0.212 0.000 0.862 197 R HN 0.232 nan 8.270 nan 0.000 0.436 198 L N 0.261 121.492 121.223 0.013 0.000 2.083 198 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 198 L C 2.289 179.229 176.870 0.118 0.000 1.083 198 L CA 0.930 55.825 54.840 0.092 0.000 0.752 198 L CB -0.363 41.810 42.059 0.190 0.000 0.899 198 L HN 0.045 nan 8.230 nan 0.000 0.433 199 V N -0.098 119.859 119.914 0.071 0.000 2.283 199 V HA -0.211 3.909 4.120 -0.000 0.000 0.243 199 V C 2.766 178.849 176.094 -0.017 0.000 1.039 199 V CA 1.657 63.952 62.300 -0.008 0.000 1.016 199 V CB -0.850 30.901 31.823 -0.120 0.000 0.650 199 V HN 0.445 nan 8.190 nan 0.000 0.449 200 A N 0.726 123.531 122.820 -0.025 0.000 1.917 200 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 200 A C 1.913 179.491 177.584 -0.010 0.000 1.182 200 A CA 2.236 54.258 52.037 -0.025 0.000 0.633 200 A CB -0.657 18.325 19.000 -0.031 0.000 0.819 200 A HN 0.621 nan 8.150 nan 0.000 0.448 201 N N -0.510 118.190 118.700 0.000 0.000 2.461 201 N HA -0.073 4.667 4.740 -0.000 0.000 0.188 201 N C 0.351 175.876 175.510 0.026 0.000 1.134 201 N CA 0.792 53.849 53.050 0.011 0.000 0.878 201 N CB -0.323 38.172 38.487 0.013 0.000 0.972 201 N HN 0.559 nan 8.380 nan 0.000 0.456 202 N N 0.573 119.292 118.700 0.032 0.000 2.721 202 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 202 N C -1.131 174.411 175.510 0.054 0.000 1.072 202 N CA 0.582 53.658 53.050 0.045 0.000 0.710 202 N CB -1.547 36.957 38.487 0.028 0.000 0.993 202 N HN 0.058 nan 8.380 nan 0.000 0.547 203 T N 1.003 115.594 114.554 0.063 0.000 2.940 203 T HA -0.019 4.330 4.350 -0.000 0.000 0.309 203 T C 0.606 175.301 174.700 -0.008 0.000 1.056 203 T CA -0.084 62.038 62.100 0.037 0.000 1.137 203 T CB 0.675 69.568 68.868 0.042 0.000 0.976 203 T HN 0.152 nan 8.240 nan 0.000 0.547 204 R N 3.506 123.949 120.500 -0.095 0.000 2.216 204 R HA 0.320 4.660 4.340 -0.000 0.000 0.332 204 R C -0.259 175.759 176.300 -0.470 0.000 1.056 204 R CA -0.643 55.315 56.100 -0.237 0.000 0.901 204 R CB -0.526 29.626 30.300 -0.248 0.000 1.039 204 R HN 0.752 nan 8.270 nan 0.000 0.456 205 I N 0.804 121.145 120.570 -0.381 0.000 2.530 205 I HA 0.542 4.712 4.170 -0.000 0.000 0.297 205 I C -0.779 175.093 176.117 -0.408 0.000 1.011 205 I CA -0.952 60.102 61.300 -0.410 0.000 1.107 205 I CB 2.338 40.129 38.000 -0.348 0.000 1.285 205 I HN 0.470 nan 8.210 nan 0.000 0.436 206 W N 7.471 128.482 121.300 -0.482 0.000 2.393 206 W HA 0.635 5.295 4.660 -0.000 0.000 0.315 206 W C -2.194 174.135 176.519 -0.316 0.000 1.009 206 W CA -0.715 56.417 57.345 -0.355 0.000 1.313 206 W CB 1.681 31.076 29.460 -0.109 0.000 1.269 206 W HN 0.343 nan 8.180 nan 0.000 0.420 207 V N 8.221 127.845 119.914 -0.483 0.000 2.384 207 V HA 0.291 4.410 4.120 -0.000 0.000 0.287 207 V C -0.882 175.136 176.094 -0.126 0.000 1.020 207 V CA -0.608 61.537 62.300 -0.258 0.000 0.850 207 V CB 1.248 32.893 31.823 -0.298 0.000 0.987 207 V HN 0.399 nan 8.190 nan 0.000 0.436 208 Y N 4.493 124.811 120.300 0.029 0.000 2.536 208 Y HA 0.790 5.340 4.550 -0.000 0.000 0.347 208 Y C -0.604 175.456 175.900 0.266 0.000 1.000 208 Y CA -0.907 57.277 58.100 0.141 0.000 1.051 208 Y CB 2.030 40.632 38.460 0.237 0.000 1.259 208 Y HN 0.759 nan 8.280 nan 0.000 0.468 209 C N 4.426 123.248 119.300 -0.797 0.000 3.146 209 C HA 0.691 5.151 4.460 -0.000 0.000 0.405 209 C C 0.306 174.842 174.990 -0.758 0.000 1.012 209 C CA 0.053 58.665 59.018 -0.678 0.000 1.217 209 C CB 0.167 27.757 27.740 -0.249 0.000 1.599 209 C HN 1.274 nan 8.230 nan 0.000 0.567 210 G N 3.223 111.657 108.800 -0.610 0.000 2.553 210 G HA2 0.342 4.302 3.960 -0.000 0.000 0.278 210 G HA3 0.342 4.302 3.960 -0.000 0.000 0.278 210 G C 0.649 175.413 174.900 -0.227 0.000 1.349 210 G CA 0.437 45.342 45.100 -0.325 0.000 1.037 210 G HN 1.066 nan 8.290 nan 0.000 0.508 211 N N -2.005 116.597 118.700 -0.163 0.000 2.171 211 N HA 0.225 4.964 4.740 -0.000 0.000 0.212 211 N C 1.249 176.695 175.510 -0.106 0.000 1.184 211 N CA 0.860 53.831 53.050 -0.131 0.000 0.888 211 N CB 0.864 39.298 38.487 -0.090 0.000 1.038 211 N HN 1.319 nan 8.380 nan 0.000 0.517 212 G N -0.490 108.239 108.800 -0.119 0.000 2.213 212 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.226 212 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.226 212 G C -0.242 174.622 174.900 -0.060 0.000 0.992 212 G CA 0.283 45.336 45.100 -0.078 0.000 0.632 212 G HN 0.407 nan 8.290 nan 0.000 0.511 213 T N 4.719 119.233 114.554 -0.067 0.000 2.727 213 T HA 0.546 4.896 4.350 -0.000 0.000 0.298 213 T C -2.024 172.653 174.700 -0.038 0.000 0.942 213 T CA -0.699 61.383 62.100 -0.031 0.000 0.997 213 T CB 2.307 71.168 68.868 -0.011 0.000 0.917 213 T HN 0.270 nan 8.240 nan 0.000 0.487 214 P HA 0.149 nan 4.420 nan 0.000 0.271 214 P C -0.126 177.253 177.300 0.132 0.000 1.218 214 P CA -0.272 62.877 63.100 0.082 0.000 0.780 214 P CB 0.901 32.666 31.700 0.107 0.000 0.901 215 S N 0.841 116.694 115.700 0.256 0.000 2.667 215 S HA 0.298 4.768 4.470 -0.000 0.000 0.292 215 S C 0.823 175.506 174.600 0.138 0.000 1.108 215 S CA -0.455 57.859 58.200 0.190 0.000 0.992 215 S CB 0.037 63.385 63.200 0.246 0.000 1.269 215 S HN 0.289 nan 8.310 nan 0.000 0.528 216 D N 0.486 120.936 120.400 0.083 0.000 2.378 216 D HA 0.083 4.723 4.640 -0.000 0.000 0.222 216 D C 1.564 177.860 176.300 -0.007 0.000 0.980 216 D CA 0.410 54.433 54.000 0.037 0.000 0.907 216 D CB -0.404 40.410 40.800 0.025 0.000 0.899 216 D HN 0.388 nan 8.370 nan 0.000 0.527 217 L N -0.322 120.870 121.223 -0.051 0.000 2.376 217 L HA 0.067 4.407 4.340 -0.000 0.000 0.219 217 L C 1.581 178.336 176.870 -0.192 0.000 1.133 217 L CA 0.491 55.194 54.840 -0.229 0.000 0.816 217 L CB -0.458 41.236 42.059 -0.607 0.000 0.933 217 L HN 0.119 nan 8.230 nan 0.000 0.449 218 G N -0.598 108.189 108.800 -0.022 0.000 2.484 218 G HA2 -0.038 3.921 3.960 -0.000 0.000 0.225 218 G HA3 -0.038 3.921 3.960 -0.000 0.000 0.225 218 G C 0.545 175.525 174.900 0.133 0.000 1.250 218 G CA -0.397 44.723 45.100 0.034 0.000 0.926 218 G HN 0.664 nan 8.290 nan 0.000 0.581 219 G N -0.705 108.147 108.800 0.088 0.000 2.221 219 G HA2 0.032 3.991 3.960 -0.000 0.000 0.265 219 G HA3 0.032 3.991 3.960 -0.000 0.000 0.265 219 G C 0.117 175.084 174.900 0.110 0.000 1.041 219 G CA 1.427 46.597 45.100 0.117 0.000 0.807 219 G HN 1.786 nan 8.290 nan 0.000 0.502 220 D N 0.680 121.132 120.400 0.087 0.000 2.494 220 D HA 0.457 5.097 4.640 -0.000 0.000 0.217 220 D C 0.413 176.751 176.300 0.063 0.000 1.153 220 D CA -0.256 53.788 54.000 0.073 0.000 0.954 220 D CB -0.484 40.354 40.800 0.064 0.000 1.034 220 D HN 0.728 nan 8.370 nan 0.000 0.518 221 N N 1.380 120.121 118.700 0.069 0.000 2.331 221 N HA 0.250 4.990 4.740 -0.000 0.000 0.280 221 N C 0.805 176.363 175.510 0.080 0.000 1.155 221 N CA -0.801 52.290 53.050 0.068 0.000 0.822 221 N CB 0.764 39.293 38.487 0.071 0.000 1.619 221 N HN -0.014 nan 8.380 nan 0.000 0.476 222 I N -0.206 120.407 120.570 0.072 0.000 2.113 222 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 222 I C -0.836 175.360 176.117 0.132 0.000 1.064 222 I CA 1.626 62.977 61.300 0.084 0.000 1.320 222 I CB -1.067 36.960 38.000 0.045 0.000 1.028 222 I HN 0.544 nan 8.210 nan 0.000 0.406 223 P HA -0.176 nan 4.420 nan 0.000 0.215 223 P C 1.514 178.934 177.300 0.200 0.000 1.157 223 P CA 1.941 65.145 63.100 0.173 0.000 0.868 223 P CB -0.042 31.741 31.700 0.140 0.000 0.788 224 A N -0.298 122.620 122.820 0.163 0.000 1.933 224 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 224 A C 2.073 179.732 177.584 0.126 0.000 1.175 224 A CA 1.670 53.805 52.037 0.163 0.000 0.628 224 A CB -0.920 18.148 19.000 0.114 0.000 0.814 224 A HN 0.155 nan 8.150 nan 0.000 0.444 225 K N -1.743 118.726 120.400 0.114 0.000 2.076 225 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 225 K C 1.823 178.489 176.600 0.110 0.000 1.051 225 K CA 1.296 57.633 56.287 0.082 0.000 0.949 225 K CB -0.303 32.245 32.500 0.080 0.000 0.726 225 K HN 0.480 nan 8.250 nan 0.000 0.443 226 F N 2.235 122.204 119.950 0.031 0.000 2.102 226 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 226 F C 1.826 177.656 175.800 0.049 0.000 1.105 226 F CA 1.231 59.251 58.000 0.034 0.000 1.239 226 F CB -0.311 38.711 39.000 0.037 0.000 0.991 226 F HN -0.127 nan 8.300 nan 0.000 0.474 227 L N 0.017 121.229 121.223 -0.020 0.000 2.042 227 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 227 L C 2.492 179.272 176.870 -0.151 0.000 1.076 227 L CA 1.859 56.626 54.840 -0.122 0.000 0.749 227 L CB -0.719 41.286 42.059 -0.091 0.000 0.893 227 L HN 0.163 nan 8.230 nan 0.000 0.432 228 E N 0.268 120.427 120.200 -0.068 0.000 2.051 228 E HA -0.158 4.191 4.350 -0.000 0.000 0.192 228 E C 2.101 178.624 176.600 -0.128 0.000 0.991 228 E CA 1.429 57.804 56.400 -0.042 0.000 0.799 228 E CB -0.436 29.253 29.700 -0.019 0.000 0.748 228 E HN 0.359 nan 8.360 nan 0.000 0.449 229 G N 0.470 109.180 108.800 -0.151 0.000 2.422 229 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.218 229 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.218 229 G C 1.516 176.295 174.900 -0.201 0.000 1.146 229 G CA 0.938 45.940 45.100 -0.164 0.000 0.769 229 G HN 0.313 nan 8.290 nan 0.000 0.547 230 L N 0.362 121.400 121.223 -0.309 0.000 1.988 230 L HA 0.059 4.398 4.340 -0.000 0.000 0.207 230 L C 2.865 179.758 176.870 0.038 0.000 1.071 230 L CA 2.598 57.300 54.840 -0.231 0.000 0.744 230 L CB -0.964 40.839 42.059 -0.426 0.000 0.893 230 L HN 0.187 nan 8.230 nan 0.000 0.433 231 T N -1.092 113.500 114.554 0.064 0.000 2.962 231 T HA -0.124 4.225 4.350 -0.000 0.000 0.270 231 T C 1.855 176.481 174.700 -0.123 0.000 1.088 231 T CA 1.066 63.176 62.100 0.016 0.000 1.127 231 T CB -0.327 68.370 68.868 -0.287 0.000 0.883 231 T HN 0.280 nan 8.240 nan 0.000 0.493 232 L N 1.326 122.446 121.223 -0.172 0.000 2.079 232 L HA -0.025 4.314 4.340 -0.000 0.000 0.210 232 L C 2.408 179.121 176.870 -0.262 0.000 1.081 232 L CA 1.780 56.450 54.840 -0.283 0.000 0.752 232 L CB -0.490 41.396 42.059 -0.287 0.000 0.896 232 L HN 0.165 nan 8.230 nan 0.000 0.433 233 R N -1.244 119.177 120.500 -0.132 0.000 2.091 233 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 233 R C 2.037 178.315 176.300 -0.037 0.000 1.136 233 R CA 1.988 58.041 56.100 -0.079 0.000 0.959 233 R CB -0.798 29.495 30.300 -0.011 0.000 0.856 233 R HN 0.434 nan 8.270 nan 0.000 0.437 234 T N 0.769 115.335 114.554 0.019 0.000 2.821 234 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 234 T C 1.488 176.195 174.700 0.011 0.000 1.046 234 T CA 0.972 63.096 62.100 0.039 0.000 1.139 234 T CB -0.179 68.673 68.868 -0.027 0.000 0.871 234 T HN 0.302 nan 8.240 nan 0.000 0.454 235 N N 1.171 119.813 118.700 -0.096 0.000 2.188 235 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 235 N C 2.074 177.555 175.510 -0.049 0.000 1.018 235 N CA 0.959 53.972 53.050 -0.061 0.000 0.858 235 N CB -0.087 38.274 38.487 -0.209 0.000 0.989 235 N HN 0.551 nan 8.380 nan 0.000 0.426 236 Q N -0.044 119.580 119.800 -0.293 0.000 2.119 236 Q HA -0.037 4.302 4.340 -0.000 0.000 0.201 236 Q C 1.775 177.750 176.000 -0.042 0.000 0.972 236 Q CA 1.275 56.940 55.803 -0.229 0.000 0.847 236 Q CB -0.079 28.497 28.738 -0.270 0.000 0.903 236 Q HN 0.289 nan 8.270 nan 0.000 0.433 237 T N 0.641 115.190 114.554 -0.009 0.000 2.904 237 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 237 T C 1.291 176.025 174.700 0.057 0.000 1.059 237 T CA 0.762 62.872 62.100 0.017 0.000 1.137 237 T CB -0.266 68.622 68.868 0.034 0.000 0.879 237 T HN 0.250 nan 8.240 nan 0.000 0.467 238 F N 2.577 122.527 119.950 -0.001 0.000 2.102 238 F HA -0.067 4.460 4.527 -0.001 0.000 0.298 238 F C 2.618 178.434 175.800 0.026 0.000 1.105 238 F CA 1.249 59.279 58.000 0.050 0.000 1.239 238 F CB -0.136 38.921 39.000 0.096 0.000 0.991 238 F HN -0.136 nan 8.300 nan 0.000 0.474 239 R N 0.966 121.546 120.500 0.132 0.000 2.094 239 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 239 R C 1.782 177.907 176.300 -0.292 0.000 1.137 239 R CA 2.406 58.263 56.100 -0.406 0.000 0.943 239 R CB -1.182 28.877 30.300 -0.401 0.000 0.850 239 R HN 0.295 nan 8.270 nan 0.000 0.433 240 D N -0.321 119.989 120.400 -0.150 0.000 2.104 240 D HA -0.118 4.521 4.640 -0.000 0.000 0.194 240 D C 1.811 178.040 176.300 -0.119 0.000 0.994 240 D CA 2.048 55.978 54.000 -0.117 0.000 0.830 240 D CB -0.501 40.254 40.800 -0.075 0.000 0.959 240 D HN 0.316 nan 8.370 nan 0.000 0.452 241 T N -0.073 114.403 114.554 -0.130 0.000 2.777 241 T HA -0.175 4.174 4.350 -0.000 0.000 0.266 241 T C 1.776 176.376 174.700 -0.167 0.000 1.040 241 T CA 0.819 62.831 62.100 -0.146 0.000 1.141 241 T CB -0.475 68.298 68.868 -0.159 0.000 0.868 241 T HN 0.181 nan 8.240 nan 0.000 0.444 242 Y N 2.298 122.380 120.300 -0.363 0.000 2.128 242 Y HA -0.102 4.448 4.550 -0.000 0.000 0.284 242 Y C 2.553 178.357 175.900 -0.160 0.000 1.154 242 Y CA 1.086 59.013 58.100 -0.289 0.000 1.149 242 Y CB -0.828 37.495 38.460 -0.228 0.000 0.976 242 Y HN 0.177 nan 8.280 nan 0.000 0.505 243 A N 0.494 123.239 122.820 -0.125 0.000 1.877 243 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 243 A C 2.440 179.919 177.584 -0.175 0.000 1.186 243 A CA 2.087 54.027 52.037 -0.163 0.000 0.620 243 A CB -1.592 17.348 19.000 -0.101 0.000 0.822 243 A HN 0.627 nan 8.150 nan 0.000 0.443 244 A N -0.261 122.473 122.820 -0.143 0.000 1.978 244 A HA -0.163 4.156 4.320 -0.000 0.000 0.220 244 A C 1.493 178.997 177.584 -0.135 0.000 1.170 244 A CA 1.873 53.838 52.037 -0.119 0.000 0.636 244 A CB -0.512 18.430 19.000 -0.097 0.000 0.810 244 A HN 0.426 nan 8.150 nan 0.000 0.448 245 D N -1.397 118.898 120.400 -0.175 0.000 2.349 245 D HA 0.291 4.931 4.640 -0.000 0.000 0.224 245 D C 1.294 177.471 176.300 -0.205 0.000 1.029 245 D CA 1.108 55.005 54.000 -0.172 0.000 0.879 245 D CB 0.028 40.725 40.800 -0.171 0.000 0.906 245 D HN 0.603 nan 8.370 nan 0.000 0.528 246 G N -0.137 108.521 108.800 -0.235 0.000 2.141 246 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.231 246 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.231 246 G C 0.735 175.435 174.900 -0.334 0.000 0.984 246 G CA -0.181 44.785 45.100 -0.224 0.000 0.660 246 G HN 0.572 nan 8.290 nan 0.000 0.525 247 G N 0.085 108.503 108.800 -0.637 0.000 2.380 247 G HA2 0.523 4.483 3.960 -0.000 0.000 0.242 247 G HA3 0.523 4.483 3.960 -0.000 0.000 0.242 247 G C 0.760 175.360 174.900 -0.501 0.000 1.298 247 G CA 0.296 44.741 45.100 -1.092 0.000 0.878 247 G HN 1.273 nan 8.290 nan 0.000 0.542 248 R N 0.518 120.929 120.500 -0.149 0.000 2.563 248 R HA 0.211 4.551 4.340 -0.000 0.000 0.443 248 R C -0.031 176.345 176.300 0.126 0.000 0.956 248 R CA -0.609 55.511 56.100 0.033 0.000 1.141 248 R CB 0.174 30.463 30.300 -0.019 0.000 1.553 248 R HN 0.364 nan 8.270 nan 0.000 0.577 249 N N 0.745 119.592 118.700 0.245 0.000 2.571 249 N HA 0.234 4.974 4.740 -0.000 0.000 0.298 249 N C -1.092 174.474 175.510 0.093 0.000 1.671 249 N CA -0.060 53.077 53.050 0.145 0.000 0.900 249 N CB 1.456 40.003 38.487 0.100 0.000 1.365 249 N HN 0.465 nan 8.380 nan 0.000 0.493 250 G N -0.810 108.067 108.800 0.128 0.000 2.498 250 G HA2 0.612 4.571 3.960 -0.000 0.000 0.312 250 G HA3 0.612 4.571 3.960 -0.000 0.000 0.312 250 G C -1.342 173.383 174.900 -0.291 0.000 1.230 250 G CA -0.396 44.577 45.100 -0.212 0.000 0.968 250 G HN 0.011 nan 8.290 nan 0.000 0.481 251 V N 0.803 120.337 119.914 -0.634 0.000 2.444 251 V HA 0.475 4.594 4.120 -0.000 0.000 0.294 251 V C -1.258 174.226 176.094 -1.018 0.000 1.022 251 V CA -0.572 61.344 62.300 -0.640 0.000 0.850 251 V CB 1.086 32.492 31.823 -0.696 0.000 0.992 251 V HN 0.560 nan 8.190 nan 0.000 0.426 252 F N 2.989 122.615 119.950 -0.541 0.000 2.403 252 F HA 0.482 5.008 4.527 -0.000 0.000 0.355 252 F C 0.586 175.870 175.800 -0.860 0.000 1.119 252 F CA -0.455 57.087 58.000 -0.763 0.000 1.007 252 F CB 1.255 39.835 39.000 -0.700 0.000 1.194 252 F HN 0.431 nan 8.300 nan 0.000 0.443 253 N N 4.768 123.035 118.700 -0.722 0.000 2.546 253 N HA 0.367 5.107 4.740 -0.000 0.000 0.238 253 N C -1.273 174.115 175.510 -0.204 0.000 0.984 253 N CA -0.390 52.448 53.050 -0.353 0.000 0.935 253 N CB 0.766 39.203 38.487 -0.084 0.000 1.122 253 N HN 0.507 nan 8.380 nan 0.000 0.510 254 F N 2.736 122.683 119.950 -0.005 0.000 2.523 254 F HA 0.311 4.838 4.527 -0.000 0.000 0.322 254 F C -1.690 174.091 175.800 -0.031 0.000 1.361 254 F CA -1.770 56.186 58.000 -0.073 0.000 1.151 254 F CB 0.743 39.706 39.000 -0.060 0.000 1.391 254 F HN 0.225 nan 8.300 nan 0.000 0.566 255 P HA 0.113 nan 4.420 nan 0.000 0.272 255 P C -2.425 174.925 177.300 0.083 0.000 1.240 255 P CA -1.266 61.914 63.100 0.134 0.000 0.791 255 P CB 0.574 32.382 31.700 0.180 0.000 0.978 256 P HA 0.150 nan 4.420 nan 0.000 0.235 256 P C -0.499 176.814 177.300 0.021 0.000 1.725 256 P CA 0.260 63.378 63.100 0.030 0.000 0.894 256 P CB -0.007 31.712 31.700 0.032 0.000 1.704 257 N N -0.352 118.357 118.700 0.015 0.000 3.116 257 N HA 0.507 5.246 4.740 -0.000 0.000 0.244 257 N C -0.753 174.684 175.510 -0.123 0.000 1.485 257 N CA 0.139 53.181 53.050 -0.014 0.000 0.884 257 N CB 1.995 40.524 38.487 0.070 0.000 1.415 257 N HN 0.129 nan 8.380 nan 0.000 0.524 258 G N 0.311 108.888 108.800 -0.373 0.000 3.069 258 G HA2 0.089 4.049 3.960 -0.000 0.000 0.686 258 G HA3 0.089 4.049 3.960 -0.000 0.000 0.686 258 G C -0.513 173.949 174.900 -0.730 0.000 1.161 258 G CA -0.263 44.252 45.100 -0.975 0.000 0.804 258 G HN 0.789 nan 8.290 nan 0.000 0.608 259 T N -0.939 113.048 114.554 -0.946 0.000 2.910 259 T HA 0.631 4.981 4.350 -0.000 0.000 0.287 259 T C 0.266 174.832 174.700 -0.223 0.000 1.050 259 T CA -0.581 61.325 62.100 -0.322 0.000 1.011 259 T CB 1.942 70.742 68.868 -0.114 0.000 1.195 259 T HN 1.027 nan 8.240 nan 0.000 0.540 260 H N 1.352 120.337 119.070 -0.141 0.000 3.220 260 H HA 0.479 5.035 4.556 -0.000 0.000 0.225 260 H C 0.044 175.141 175.328 -0.385 0.000 1.869 260 H CA 0.361 56.365 56.048 -0.074 0.000 1.428 260 H CB -0.876 28.972 29.762 0.143 0.000 1.792 260 H HN 0.771 nan 8.280 nan 0.000 0.595 261 S N -0.125 114.988 115.700 -0.979 0.000 2.618 261 S HA 0.105 4.575 4.470 -0.000 0.000 0.277 261 S C 0.504 174.197 174.600 -1.512 0.000 1.138 261 S CA -1.141 56.462 58.200 -0.995 0.000 0.844 261 S CB 0.368 63.421 63.200 -0.245 0.000 1.127 261 S HN 0.496 nan 8.310 nan 0.000 0.474 262 W N 0.835 121.688 121.300 -0.745 0.000 2.338 262 W HA 0.080 4.740 4.660 -0.000 0.000 0.304 262 W C -1.270 175.052 176.519 -0.329 0.000 1.212 262 W CA 1.853 58.970 57.345 -0.380 0.000 1.264 262 W CB -1.895 27.468 29.460 -0.162 0.000 1.142 262 W HN 0.586 nan 8.180 nan 0.000 0.512 263 P HA -0.243 nan 4.420 nan 0.000 0.216 263 P C 0.944 178.020 177.300 -0.374 0.000 1.153 263 P CA 1.954 64.875 63.100 -0.298 0.000 0.858 263 P CB -0.301 31.099 31.700 -0.500 0.000 0.789 264 Y N -2.732 117.414 120.300 -0.257 0.000 2.263 264 Y HA -0.135 4.415 4.550 -0.000 0.000 0.292 264 Y C 2.353 178.143 175.900 -0.183 0.000 1.130 264 Y CA 0.615 58.576 58.100 -0.231 0.000 1.179 264 Y CB -1.056 37.264 38.460 -0.234 0.000 0.998 264 Y HN 0.008 nan 8.280 nan 0.000 0.532 265 W N 0.507 121.817 121.300 0.017 0.000 2.388 265 W HA -0.142 4.518 4.660 -0.000 0.000 0.294 265 W C 2.247 178.878 176.519 0.188 0.000 1.212 265 W CA 0.941 58.277 57.345 -0.015 0.000 1.271 265 W CB -1.230 28.054 29.460 -0.292 0.000 1.126 265 W HN 0.247 nan 8.180 nan 0.000 0.535 266 N N 0.893 119.821 118.700 0.380 0.000 2.188 266 N HA -0.183 4.557 4.740 -0.000 0.000 0.184 266 N C 1.719 177.340 175.510 0.184 0.000 1.018 266 N CA 1.177 54.450 53.050 0.371 0.000 0.858 266 N CB -0.227 38.411 38.487 0.253 0.000 0.989 266 N HN 0.020 nan 8.380 nan 0.000 0.426 267 E N 0.840 121.090 120.200 0.083 0.000 2.118 267 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 267 E C 1.610 178.238 176.600 0.046 0.000 0.992 267 E CA 1.201 57.624 56.400 0.038 0.000 0.804 267 E CB 0.041 29.741 29.700 0.001 0.000 0.741 267 E HN 0.445 nan 8.360 nan 0.000 0.458 268 Q N 0.170 119.988 119.800 0.030 0.000 2.123 268 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 268 Q C 2.356 178.329 176.000 -0.044 0.000 0.966 268 Q CA 0.509 56.334 55.803 0.037 0.000 0.845 268 Q CB -0.447 28.282 28.738 -0.015 0.000 0.907 268 Q HN 0.265 nan 8.270 nan 0.000 0.439 269 L N 0.341 121.580 121.223 0.027 0.000 2.042 269 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 269 L C 2.135 179.001 176.870 -0.007 0.000 1.076 269 L CA 1.423 56.223 54.840 -0.067 0.000 0.749 269 L CB -0.582 41.442 42.059 -0.058 0.000 0.893 269 L HN -0.063 nan 8.230 nan 0.000 0.432 270 V N -0.120 119.811 119.914 0.029 0.000 2.358 270 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 270 V C 2.783 178.837 176.094 -0.067 0.000 1.047 270 V CA 1.495 63.790 62.300 -0.009 0.000 1.035 270 V CB -1.280 30.550 31.823 0.012 0.000 0.658 270 V HN 0.598 nan 8.190 nan 0.000 0.452 271 A N 0.935 123.737 122.820 -0.030 0.000 1.933 271 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 271 A C 2.234 179.734 177.584 -0.140 0.000 1.175 271 A CA 2.314 54.371 52.037 0.033 0.000 0.628 271 A CB -0.515 18.629 19.000 0.240 0.000 0.814 271 A HN 0.704 nan 8.150 nan 0.000 0.444 272 M N -1.561 117.694 119.600 -0.575 0.000 2.558 272 M HA 0.154 4.634 4.480 -0.000 0.000 0.255 272 M C 1.707 177.759 176.300 -0.413 0.000 1.113 272 M CA 1.769 56.472 55.300 -0.994 0.000 1.097 272 M CB -0.291 31.358 32.600 -1.585 0.000 1.426 272 M HN 0.239 nan 8.290 nan 0.000 0.488 273 K N 1.713 121.955 120.400 -0.264 0.000 2.015 273 K HA -0.187 4.133 4.320 -0.000 0.000 0.216 273 K C 2.081 178.565 176.600 -0.194 0.000 1.052 273 K CA 2.316 58.435 56.287 -0.280 0.000 0.937 273 K CB -0.368 31.806 32.500 -0.544 0.000 0.719 273 K HN 0.479 nan 8.250 nan 0.000 0.446 274 A N 0.742 123.501 122.820 -0.102 0.000 1.972 274 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 274 A C 1.835 179.521 177.584 0.170 0.000 1.169 274 A CA 2.168 54.236 52.037 0.052 0.000 0.635 274 A CB -0.749 18.308 19.000 0.096 0.000 0.810 274 A HN 0.607 nan 8.150 nan 0.000 0.446 275 D N -0.245 120.213 120.400 0.096 0.000 2.117 275 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 275 D C 1.753 178.136 176.300 0.137 0.000 0.982 275 D CA 1.331 55.449 54.000 0.196 0.000 0.828 275 D CB -0.163 40.830 40.800 0.322 0.000 0.967 275 D HN 0.490 nan 8.370 nan 0.000 0.464 276 I N 0.124 120.609 120.570 -0.142 0.000 2.252 276 I HA -0.248 3.921 4.170 -0.000 0.000 0.245 276 I C 2.425 178.453 176.117 -0.148 0.000 1.102 276 I CA 0.893 61.960 61.300 -0.389 0.000 1.385 276 I CB -0.342 37.331 38.000 -0.544 0.000 1.064 276 I HN 0.112 nan 8.210 nan 0.000 0.414 277 Q N -0.001 119.737 119.800 -0.104 0.000 2.061 277 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 277 Q C 2.275 178.199 176.000 -0.127 0.000 0.984 277 Q CA 1.575 57.302 55.803 -0.128 0.000 0.846 277 Q CB -0.264 28.358 28.738 -0.193 0.000 0.902 277 Q HN 0.610 nan 8.270 nan 0.000 0.421 278 H N -0.679 118.383 119.070 -0.014 0.000 2.389 278 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 278 H C 2.227 177.574 175.328 0.031 0.000 1.081 278 H CA 1.379 57.436 56.048 0.015 0.000 1.345 278 H CB 0.192 29.973 29.762 0.032 0.000 1.393 278 H HN 0.097 nan 8.280 nan 0.000 0.520 279 V N 1.187 121.201 119.914 0.167 0.000 2.379 279 V HA -0.177 3.942 4.120 -0.000 0.000 0.245 279 V C 2.668 178.795 176.094 0.056 0.000 1.044 279 V CA 1.123 63.512 62.300 0.148 0.000 1.036 279 V CB -0.351 31.642 31.823 0.284 0.000 0.664 279 V HN 0.264 nan 8.190 nan 0.000 0.453 280 L N -0.085 121.132 121.223 -0.010 0.000 2.270 280 L HA 0.078 4.417 4.340 -0.000 0.000 0.210 280 L C 1.662 178.480 176.870 -0.087 0.000 1.104 280 L CA 0.978 55.754 54.840 -0.107 0.000 0.804 280 L CB -0.298 41.684 42.059 -0.129 0.000 0.937 280 L HN 0.393 nan 8.230 nan 0.000 0.450 281 N N -0.636 118.047 118.700 -0.029 0.000 2.166 281 N HA 0.151 4.891 4.740 -0.000 0.000 0.213 281 N C 0.799 176.299 175.510 -0.017 0.000 1.222 281 N CA 0.832 53.883 53.050 0.002 0.000 0.900 281 N CB 1.371 39.855 38.487 -0.005 0.000 1.055 281 N HN 0.242 nan 8.380 nan 0.000 0.515 282 G N 0.000 108.791 108.800 -0.015 0.000 5.446 282 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 282 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 282 G CA 0.000 45.107 45.100 0.012 0.000 0.502 282 G HN 0.000 nan 8.290 nan 0.000 0.925