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 3doo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFAVIGNPI SHSLSPLMHH ANFQSLNLEN TYEAINVPVN QFQDIKKIIS DATA SEQUENCE EKSIDGFNVT IPHKERIIPY LDDINEQAKS VGAVNTVLVK DGKWIGYNTD DATA SEQUENCE GIGYVNGLKQ IYEGIEDAYI LILGAGGASK GIANELYKIV RPTLTVANRT DATA SEQUENCE MSRFNNWSLN INKINLSHAE SHLDEFDIII NTTPXXXXXX XXXVISLNRL DATA SEQUENCE ASHTLVSDIV YNPYKTPILI EAEQRGNPIY NGLDMFVHQG AESFKIWTNL DATA SEQUENCE EPDIKAMKNI VIQKLKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.879 176.300 -0.701 0.000 1.140 1 M CA 0.000 55.028 55.300 -0.453 0.000 0.988 1 M CB 0.000 32.356 32.600 -0.407 0.000 1.302 2 K N 1.704 121.581 120.400 -0.872 0.000 2.339 2 K HA 0.743 4.292 4.320 -1.285 0.000 0.264 2 K C -1.663 174.354 176.600 -0.972 0.000 0.986 2 K CA -0.217 55.651 56.287 -0.698 0.000 0.866 2 K CB 1.396 33.664 32.500 -0.387 0.000 1.103 2 K HN 0.299 nan 8.250 nan 0.000 0.441 3 F N 0.903 120.691 119.950 -0.271 0.000 2.631 3 F HA 0.808 4.564 4.527 -1.284 0.000 0.350 3 F C 0.322 175.714 175.800 -0.680 0.000 1.080 3 F CA -0.829 56.832 58.000 -0.566 0.000 1.026 3 F CB 1.629 40.292 39.000 -0.562 0.000 1.347 3 F HN 0.528 nan 8.300 nan 0.000 0.501 4 A N -0.212 122.139 122.820 -0.783 0.000 2.511 4 A HA 0.712 4.261 4.320 -1.285 0.000 0.293 4 A C -2.215 175.069 177.584 -0.500 0.000 1.098 4 A CA -0.706 50.931 52.037 -0.667 0.000 0.643 4 A CB 1.308 20.138 19.000 -0.283 0.000 1.302 4 A HN 0.790 nan 8.150 nan 0.000 0.446 5 V N 1.321 121.196 119.914 -0.065 0.000 2.577 5 V HA 0.688 4.037 4.120 -1.285 0.000 0.303 5 V C -0.840 175.348 176.094 0.156 0.000 1.042 5 V CA -0.452 61.965 62.300 0.196 0.000 0.872 5 V CB 1.313 33.362 31.823 0.378 0.000 0.998 5 V HN 1.188 nan 8.190 nan 0.000 0.423 6 I N 4.413 125.111 120.570 0.214 0.000 2.498 6 I HA 1.086 4.485 4.170 -1.285 0.000 0.301 6 I C 0.148 176.445 176.117 0.301 0.000 0.984 6 I CA -0.112 61.314 61.300 0.211 0.000 1.204 6 I CB 1.889 39.977 38.000 0.147 0.000 1.362 6 I HN 0.866 nan 8.210 nan 0.000 0.471 7 G N 3.073 112.052 108.800 0.298 0.000 2.316 7 G HA2 0.313 3.502 3.960 -1.285 0.000 0.296 7 G HA3 0.313 3.502 3.960 -1.285 0.000 0.296 7 G C -2.362 172.586 174.900 0.081 0.000 1.399 7 G CA -0.918 44.255 45.100 0.122 0.000 0.833 7 G HN 0.893 nan 8.290 nan 0.000 0.565 8 N N 0.853 119.498 118.700 -0.092 0.000 2.599 8 N HA 0.596 4.565 4.740 -1.285 0.000 0.283 8 N C -2.540 172.921 175.510 -0.082 0.000 1.160 8 N CA -0.950 52.078 53.050 -0.036 0.000 0.869 8 N CB 2.677 41.176 38.487 0.020 0.000 1.448 8 N HN 0.427 nan 8.380 nan 0.000 0.535 9 P HA 0.216 nan 4.420 nan 0.000 0.273 9 P C 0.059 177.347 177.300 -0.020 0.000 1.250 9 P CA -0.362 62.706 63.100 -0.054 0.000 0.793 9 P CB 1.248 32.876 31.700 -0.119 0.000 1.011 10 I N -0.138 120.431 120.570 -0.001 0.000 4.624 10 I HA -0.058 3.341 4.170 -1.285 0.000 0.327 10 I C 2.035 178.189 176.117 0.062 0.000 1.295 10 I CA 0.838 62.170 61.300 0.054 0.000 1.267 10 I CB -0.811 37.241 38.000 0.086 0.000 1.249 10 I HN 0.355 nan 8.210 nan 0.000 0.440 11 S N -0.330 115.374 115.700 0.007 0.000 2.419 11 S HA -0.218 3.481 4.470 -1.285 0.000 0.235 11 S C 1.642 176.345 174.600 0.173 0.000 1.019 11 S CA 1.596 59.828 58.200 0.053 0.000 0.982 11 S CB -0.969 62.236 63.200 0.009 0.000 0.789 11 S HN 0.671 nan 8.310 nan 0.000 0.490 12 H N 0.526 119.624 119.070 0.047 0.000 2.539 12 H HA 0.362 4.147 4.556 -1.285 0.000 0.269 12 H C 0.692 176.049 175.328 0.048 0.000 0.980 12 H CA -0.070 55.999 56.048 0.035 0.000 1.152 12 H CB 0.240 30.008 29.762 0.010 0.000 1.407 12 H HN 0.367 nan 8.280 nan 0.000 0.564 13 S N 1.229 117.050 115.700 0.203 0.000 2.546 13 S HA -0.012 3.687 4.470 -1.285 0.000 0.290 13 S C 1.083 175.806 174.600 0.205 0.000 1.290 13 S CA -0.353 57.973 58.200 0.210 0.000 1.069 13 S CB 0.311 63.659 63.200 0.248 0.000 0.846 13 S HN 0.403 nan 8.310 nan 0.000 0.495 14 L N 4.610 125.961 121.223 0.213 0.000 2.628 14 L HA 0.122 3.691 4.340 -1.285 0.000 0.229 14 L C 2.210 179.292 176.870 0.353 0.000 1.137 14 L CA -0.158 54.814 54.840 0.220 0.000 0.909 14 L CB -0.412 41.706 42.059 0.098 0.000 1.137 14 L HN 0.582 nan 8.230 nan 0.000 0.470 15 S N 1.499 117.456 115.700 0.428 0.000 2.359 15 S HA -0.111 3.588 4.470 -1.285 0.000 0.223 15 S C -0.463 174.077 174.600 -0.100 0.000 1.039 15 S CA 1.755 60.074 58.200 0.198 0.000 1.042 15 S CB -0.772 62.583 63.200 0.257 0.000 0.915 15 S HN 0.321 nan 8.310 nan 0.000 0.439 16 P HA -0.017 nan 4.420 nan 0.000 0.217 16 P C 1.614 179.013 177.300 0.165 0.000 1.151 16 P CA 0.552 63.754 63.100 0.169 0.000 0.828 16 P CB -0.064 31.857 31.700 0.369 0.000 0.788 17 L N -1.534 119.750 121.223 0.102 0.000 2.079 17 L HA -0.124 3.445 4.340 -1.285 0.000 0.210 17 L C 2.248 179.117 176.870 -0.001 0.000 1.081 17 L CA 1.962 56.837 54.840 0.059 0.000 0.752 17 L CB -0.820 41.270 42.059 0.053 0.000 0.896 17 L HN -0.087 nan 8.230 nan 0.000 0.433 18 M N -2.161 117.399 119.600 -0.066 0.000 2.299 18 M HA -0.118 3.591 4.480 -1.285 0.000 0.264 18 M C 2.178 178.204 176.300 -0.456 0.000 1.095 18 M CA 1.223 56.401 55.300 -0.203 0.000 1.165 18 M CB -0.194 32.306 32.600 -0.166 0.000 1.349 18 M HN 0.308 nan 8.290 nan 0.000 0.446 19 H N -0.910 117.795 119.070 -0.608 0.000 2.421 19 H HA -0.143 3.642 4.556 -1.285 0.000 0.298 19 H C 1.643 176.231 175.328 -1.233 0.000 1.087 19 H CA 2.089 57.564 56.048 -0.956 0.000 1.330 19 H CB -0.277 28.779 29.762 -1.177 0.000 1.388 19 H HN 0.519 nan 8.280 nan 0.000 0.526 20 H N -0.630 118.094 119.070 -0.577 0.000 2.357 20 H HA 0.003 3.788 4.556 -1.285 0.000 0.301 20 H C 2.290 177.478 175.328 -0.233 0.000 1.082 20 H CA 1.179 57.024 56.048 -0.338 0.000 1.342 20 H CB -0.076 29.665 29.762 -0.035 0.000 1.389 20 H HN 0.415 nan 8.280 nan 0.000 0.511 21 A N 0.829 123.573 122.820 -0.128 0.000 1.883 21 A HA -0.293 3.256 4.320 -1.285 0.000 0.217 21 A C 2.228 179.705 177.584 -0.179 0.000 1.186 21 A CA 2.025 53.995 52.037 -0.112 0.000 0.624 21 A CB -0.691 18.233 19.000 -0.127 0.000 0.822 21 A HN 0.493 nan 8.150 nan 0.000 0.444 22 N N -0.517 117.968 118.700 -0.358 0.000 2.061 22 N HA -0.168 3.801 4.740 -1.285 0.000 0.193 22 N C 1.473 176.852 175.510 -0.217 0.000 1.030 22 N CA 2.187 54.990 53.050 -0.413 0.000 0.856 22 N CB -0.595 37.454 38.487 -0.730 0.000 1.023 22 N HN 0.569 nan 8.380 nan 0.000 0.424 23 F N 0.177 120.016 119.950 -0.184 0.000 2.171 23 F HA -0.167 3.589 4.527 -1.285 0.000 0.300 23 F C 2.443 178.234 175.800 -0.015 0.000 1.090 23 F CA 0.655 58.611 58.000 -0.073 0.000 1.293 23 F CB -0.094 38.891 39.000 -0.025 0.000 1.013 23 F HN 0.190 nan 8.300 nan 0.000 0.486 24 Q N -0.412 119.491 119.800 0.172 0.000 2.137 24 Q HA -0.144 3.425 4.340 -1.285 0.000 0.198 24 Q C 2.374 178.412 176.000 0.063 0.000 0.960 24 Q CA 1.403 57.278 55.803 0.119 0.000 0.847 24 Q CB -0.229 28.566 28.738 0.095 0.000 0.915 24 Q HN 0.234 nan 8.270 nan 0.000 0.448 25 S N 0.505 116.217 115.700 0.021 0.000 2.383 25 S HA -0.052 3.648 4.470 -1.285 0.000 0.227 25 S C 1.700 176.313 174.600 0.021 0.000 1.026 25 S CA 0.781 58.982 58.200 0.000 0.000 0.981 25 S CB -0.024 63.150 63.200 -0.044 0.000 0.818 25 S HN 0.332 nan 8.310 nan 0.000 0.472 26 L N 1.226 122.476 121.223 0.044 0.000 2.591 26 L HA 0.204 3.773 4.340 -1.285 0.000 0.228 26 L C 0.763 177.686 176.870 0.089 0.000 1.133 26 L CA 0.370 55.255 54.840 0.075 0.000 0.880 26 L CB -0.821 41.308 42.059 0.117 0.000 1.033 26 L HN 0.461 nan 8.230 nan 0.000 0.450 27 N N 0.997 119.749 118.700 0.086 0.000 2.708 27 N HA -0.208 3.761 4.740 -1.285 0.000 0.255 27 N C -0.991 174.568 175.510 0.083 0.000 1.046 27 N CA 0.389 53.487 53.050 0.080 0.000 0.715 27 N CB -1.131 37.391 38.487 0.057 0.000 0.895 27 N HN 0.269 nan 8.380 nan 0.000 0.545 28 L N 0.182 121.468 121.223 0.104 0.000 2.334 28 L HA 0.423 3.992 4.340 -1.285 0.000 0.276 28 L C 0.665 177.526 176.870 -0.015 0.000 1.014 28 L CA -0.864 54.008 54.840 0.053 0.000 0.815 28 L CB 1.673 43.780 42.059 0.079 0.000 1.268 28 L HN 0.143 nan 8.230 nan 0.000 0.428 29 E N 2.996 123.162 120.200 -0.055 0.000 2.280 29 E HA 0.202 3.781 4.350 -1.285 0.000 0.279 29 E C -1.043 175.457 176.600 -0.166 0.000 1.325 29 E CA -0.211 56.151 56.400 -0.062 0.000 1.486 29 E CB 0.172 29.855 29.700 -0.029 0.000 1.466 29 E HN 0.430 nan 8.360 nan 0.000 0.473 30 N N 0.796 119.278 118.700 -0.364 0.000 2.335 30 N HA 0.296 4.265 4.740 -1.285 0.000 0.304 30 N C -0.082 175.277 175.510 -0.251 0.000 1.135 30 N CA -0.405 52.297 53.050 -0.579 0.000 0.817 30 N CB 1.726 39.391 38.487 -1.370 0.000 1.294 30 N HN 0.057 nan 8.380 nan 0.000 0.497 31 T N -2.263 112.279 114.554 -0.021 0.000 2.945 31 T HA 0.601 4.180 4.350 -1.285 0.000 0.286 31 T C -1.036 173.951 174.700 0.478 0.000 1.025 31 T CA -0.640 61.631 62.100 0.285 0.000 1.039 31 T CB 1.337 70.320 68.868 0.191 0.000 1.068 31 T HN 0.487 nan 8.240 nan 0.000 0.497 32 Y N 1.037 121.606 120.300 0.447 0.000 2.307 32 Y HA 0.385 4.164 4.550 -1.285 0.000 0.323 32 Y C -0.751 175.367 175.900 0.363 0.000 1.100 32 Y CA -0.683 57.642 58.100 0.376 0.000 1.140 32 Y CB 1.128 39.752 38.460 0.274 0.000 1.159 32 Y HN 1.003 nan 8.280 nan 0.000 0.436 33 E N 4.566 124.936 120.200 0.283 0.000 2.227 33 E HA 0.823 4.402 4.350 -1.285 0.000 0.268 33 E C -1.382 175.321 176.600 0.172 0.000 0.907 33 E CA -1.348 55.197 56.400 0.240 0.000 0.786 33 E CB 2.208 31.981 29.700 0.121 0.000 1.191 33 E HN 0.645 nan 8.360 nan 0.000 0.411 34 A N 4.123 127.057 122.820 0.190 0.000 2.362 34 A HA 0.453 4.002 4.320 -1.285 0.000 0.276 34 A C -0.209 177.425 177.584 0.082 0.000 1.153 34 A CA -0.540 51.592 52.037 0.158 0.000 0.813 34 A CB -0.056 19.044 19.000 0.166 0.000 1.081 34 A HN 0.615 nan 8.150 nan 0.000 0.507 35 I N 2.639 123.242 120.570 0.056 0.000 2.389 35 I HA 0.179 3.578 4.170 -1.285 0.000 0.288 35 I C -0.187 175.961 176.117 0.051 0.000 0.999 35 I CA -0.678 60.632 61.300 0.017 0.000 1.129 35 I CB 1.801 39.768 38.000 -0.056 0.000 1.288 35 I HN 0.746 nan 8.210 nan 0.000 0.444 36 N N 6.221 124.950 118.700 0.048 0.000 2.408 36 N HA 0.321 4.290 4.740 -1.285 0.000 0.257 36 N C -1.158 174.400 175.510 0.080 0.000 1.064 36 N CA -0.189 52.902 53.050 0.068 0.000 0.952 36 N CB 1.022 39.537 38.487 0.046 0.000 1.093 36 N HN 0.324 nan 8.380 nan 0.000 0.490 37 V N 5.989 125.997 119.914 0.156 0.000 2.327 37 V HA 0.386 3.735 4.120 -1.285 0.000 0.272 37 V C -2.113 174.151 176.094 0.284 0.000 1.019 37 V CA -1.702 60.706 62.300 0.181 0.000 0.814 37 V CB 0.911 32.844 31.823 0.184 0.000 1.040 37 V HN 0.699 nan 8.190 nan 0.000 0.440 38 P HA 0.070 nan 4.420 nan 0.000 0.268 38 P C 1.322 178.748 177.300 0.211 0.000 1.208 38 P CA 0.218 63.418 63.100 0.167 0.000 0.777 38 P CB 0.966 32.721 31.700 0.092 0.000 0.875 39 V N 2.484 122.521 119.914 0.204 0.000 2.278 39 V HA -0.347 3.002 4.120 -1.285 0.000 0.251 39 V C 1.925 178.103 176.094 0.139 0.000 1.062 39 V CA 2.802 65.201 62.300 0.166 0.000 1.038 39 V CB -1.651 30.234 31.823 0.103 0.000 0.646 39 V HN 0.706 nan 8.190 nan 0.000 0.447 40 N N 1.459 120.220 118.700 0.102 0.000 2.348 40 N HA -0.254 3.715 4.740 -1.285 0.000 0.185 40 N C 1.545 177.101 175.510 0.077 0.000 1.019 40 N CA 1.456 54.553 53.050 0.079 0.000 0.880 40 N CB -0.393 38.127 38.487 0.055 0.000 0.965 40 N HN 0.809 nan 8.380 nan 0.000 0.437 41 Q N -1.346 118.505 119.800 0.084 0.000 2.219 41 Q HA 0.126 3.695 4.340 -1.285 0.000 0.209 41 Q C 0.641 176.652 176.000 0.018 0.000 0.854 41 Q CA -0.506 55.324 55.803 0.045 0.000 0.960 41 Q CB -0.248 28.501 28.738 0.018 0.000 1.116 41 Q HN 0.325 nan 8.270 nan 0.000 0.500 42 F N 2.992 122.881 119.950 -0.101 0.000 2.293 42 F HA -0.138 3.618 4.527 -1.285 0.000 0.300 42 F C 2.402 178.085 175.800 -0.196 0.000 1.086 42 F CA 1.643 59.517 58.000 -0.210 0.000 1.375 42 F CB 0.309 39.146 39.000 -0.272 0.000 1.045 42 F HN 0.217 nan 8.300 nan 0.000 0.516 43 Q N -0.509 119.314 119.800 0.038 0.000 2.224 43 Q HA -0.159 3.410 4.340 -1.285 0.000 0.203 43 Q C 0.368 176.353 176.000 -0.025 0.000 0.970 43 Q CA 1.469 57.332 55.803 0.100 0.000 0.865 43 Q CB -0.884 27.938 28.738 0.140 0.000 0.922 43 Q HN 0.395 nan 8.270 nan 0.000 0.445 44 D N 0.623 120.957 120.400 -0.111 0.000 2.370 44 D HA 0.077 3.946 4.640 -1.285 0.000 0.230 44 D C 1.303 177.456 176.300 -0.244 0.000 1.143 44 D CA -0.181 53.739 54.000 -0.133 0.000 0.834 44 D CB 0.101 40.849 40.800 -0.087 0.000 0.944 44 D HN 0.149 nan 8.370 nan 0.000 0.504 45 I N 1.429 121.725 120.570 -0.458 0.000 2.226 45 I HA -0.259 3.140 4.170 -1.285 0.000 0.245 45 I C 1.993 177.981 176.117 -0.215 0.000 1.100 45 I CA 1.503 62.483 61.300 -0.534 0.000 1.374 45 I CB 0.055 37.385 38.000 -1.118 0.000 1.057 45 I HN -0.177 nan 8.210 nan 0.000 0.413 46 K N 0.071 120.311 120.400 -0.266 0.000 2.063 46 K HA -0.264 3.285 4.320 -1.285 0.000 0.208 46 K C 2.237 178.784 176.600 -0.089 0.000 1.048 46 K CA 1.742 57.850 56.287 -0.298 0.000 0.928 46 K CB -0.262 31.954 32.500 -0.474 0.000 0.713 46 K HN 0.349 nan 8.250 nan 0.000 0.442 47 K N 1.244 121.578 120.400 -0.109 0.000 2.062 47 K HA -0.097 3.452 4.320 -1.285 0.000 0.205 47 K C 2.074 178.630 176.600 -0.072 0.000 1.051 47 K CA 0.966 57.208 56.287 -0.076 0.000 0.941 47 K CB -0.043 32.411 32.500 -0.077 0.000 0.719 47 K HN -0.006 nan 8.250 nan 0.000 0.440 48 I N 1.010 121.516 120.570 -0.107 0.000 2.208 48 I HA -0.293 3.106 4.170 -1.285 0.000 0.245 48 I C 2.151 178.195 176.117 -0.120 0.000 1.097 48 I CA 0.990 62.219 61.300 -0.119 0.000 1.363 48 I CB -0.107 37.794 38.000 -0.165 0.000 1.051 48 I HN 0.157 nan 8.210 nan 0.000 0.413 49 I N 0.068 120.577 120.570 -0.102 0.000 2.193 49 I HA -0.247 3.152 4.170 -1.285 0.000 0.240 49 I C 2.580 178.689 176.117 -0.014 0.000 1.084 49 I CA 1.652 62.887 61.300 -0.109 0.000 1.365 49 I CB -0.294 37.633 38.000 -0.123 0.000 1.064 49 I HN 0.173 nan 8.210 nan 0.000 0.410 50 S N -0.597 115.142 115.700 0.066 0.000 2.453 50 S HA -0.102 3.597 4.470 -1.285 0.000 0.231 50 S C 1.751 176.348 174.600 -0.005 0.000 1.005 50 S CA 0.659 58.892 58.200 0.055 0.000 0.949 50 S CB -0.512 62.737 63.200 0.082 0.000 0.774 50 S HN 0.470 nan 8.310 nan 0.000 0.510 51 E N 1.183 121.367 120.200 -0.027 0.000 2.347 51 E HA 0.031 3.610 4.350 -1.285 0.000 0.196 51 E C 1.472 178.044 176.600 -0.047 0.000 1.008 51 E CA 0.587 56.965 56.400 -0.037 0.000 0.852 51 E CB 0.035 29.710 29.700 -0.042 0.000 0.783 51 E HN 0.498 nan 8.360 nan 0.000 0.505 52 K N -0.192 120.171 120.400 -0.062 0.000 2.358 52 K HA 0.138 3.687 4.320 -1.285 0.000 0.197 52 K C -0.005 176.539 176.600 -0.093 0.000 1.025 52 K CA 0.058 56.298 56.287 -0.078 0.000 1.104 52 K CB 0.820 33.261 32.500 -0.098 0.000 0.855 52 K HN -0.137 nan 8.250 nan 0.000 0.531 53 S N 1.466 117.120 115.700 -0.077 0.000 3.706 53 S HA -0.124 3.575 4.470 -1.285 0.000 0.363 53 S C 0.074 174.589 174.600 -0.140 0.000 0.999 53 S CA 0.314 58.462 58.200 -0.086 0.000 1.143 53 S CB -1.184 61.964 63.200 -0.087 0.000 0.902 53 S HN 0.273 nan 8.310 nan 0.000 0.476 54 I N 1.952 122.438 120.570 -0.141 0.000 2.471 54 I HA 0.116 3.515 4.170 -1.285 0.000 0.286 54 I C 1.598 177.579 176.117 -0.226 0.000 1.079 54 I CA 0.064 61.231 61.300 -0.221 0.000 1.398 54 I CB 0.601 38.479 38.000 -0.202 0.000 1.403 54 I HN 0.224 nan 8.210 nan 0.000 0.530 55 D N 4.539 124.699 120.400 -0.399 0.000 2.162 55 D HA 0.075 3.944 4.640 -1.285 0.000 0.205 55 D C 0.947 177.045 176.300 -0.337 0.000 0.964 55 D CA 0.856 54.634 54.000 -0.369 0.000 0.847 55 D CB 0.792 41.255 40.800 -0.561 0.000 0.988 55 D HN 0.717 nan 8.370 nan 0.000 0.480 56 G N 0.156 108.643 108.800 -0.523 0.000 2.720 56 G HA2 0.478 3.667 3.960 -1.285 0.000 0.295 56 G HA3 0.478 3.667 3.960 -1.285 0.000 0.295 56 G C -1.650 172.811 174.900 -0.732 0.000 1.437 56 G CA -0.844 43.753 45.100 -0.839 0.000 0.886 56 G HN 0.049 nan 8.290 nan 0.000 0.509 57 F N -0.994 118.735 119.950 -0.368 0.000 2.591 57 F HA 0.652 4.409 4.527 -1.285 0.000 0.309 57 F C -0.526 175.451 175.800 0.296 0.000 1.098 57 F CA -1.688 56.208 58.000 -0.174 0.000 0.937 57 F CB 0.998 39.857 39.000 -0.235 0.000 1.250 57 F HN 0.405 nan 8.300 nan 0.000 0.447 58 N N 0.520 119.511 118.700 0.485 0.000 2.503 58 N HA 0.600 4.569 4.740 -1.285 0.000 0.267 58 N C -1.413 174.334 175.510 0.395 0.000 1.214 58 N CA -0.515 52.779 53.050 0.406 0.000 0.959 58 N CB 1.594 40.328 38.487 0.412 0.000 1.142 58 N HN 0.490 nan 8.380 nan 0.000 0.455 59 V N 0.440 120.542 119.914 0.313 0.000 2.531 59 V HA 0.503 3.852 4.120 -1.285 0.000 0.301 59 V C 0.166 176.404 176.094 0.239 0.000 1.034 59 V CA -0.582 61.914 62.300 0.327 0.000 0.865 59 V CB 1.422 33.447 31.823 0.336 0.000 0.995 59 V HN 0.737 nan 8.190 nan 0.000 0.424 60 T N 3.573 118.253 114.554 0.210 0.000 2.645 60 T HA 0.642 4.221 4.350 -1.285 0.000 0.273 60 T C -0.198 174.518 174.700 0.027 0.000 0.960 60 T CA -0.702 61.479 62.100 0.135 0.000 1.051 60 T CB 1.112 70.080 68.868 0.168 0.000 1.366 60 T HN 0.394 nan 8.240 nan 0.000 0.536 61 I N 3.158 123.718 120.570 -0.017 0.000 2.845 61 I HA 0.145 3.544 4.170 -1.285 0.000 0.296 61 I C -1.636 174.291 176.117 -0.317 0.000 1.216 61 I CA -0.758 60.474 61.300 -0.114 0.000 1.438 61 I CB 0.725 38.686 38.000 -0.066 0.000 1.342 61 I HN 0.466 nan 8.210 nan 0.000 0.577 62 P HA 0.192 nan 4.420 nan 0.000 0.263 62 P C -0.185 176.949 177.300 -0.277 0.000 1.821 62 P CA 0.049 62.957 63.100 -0.320 0.000 1.186 62 P CB 0.269 31.830 31.700 -0.232 0.000 1.623 63 H N -0.887 118.114 119.070 -0.115 0.000 2.674 63 H HA 0.299 4.084 4.556 -1.285 0.000 0.274 63 H C 1.365 176.674 175.328 -0.033 0.000 1.121 63 H CA -0.321 55.592 56.048 -0.224 0.000 1.132 63 H CB 0.412 30.033 29.762 -0.235 0.000 1.606 63 H HN 0.179 nan 8.280 nan 0.000 0.558 64 K N 0.763 121.227 120.400 0.106 0.000 2.148 64 K HA -0.115 3.434 4.320 -1.285 0.000 0.204 64 K C 1.089 177.749 176.600 0.101 0.000 1.050 64 K CA 1.377 57.733 56.287 0.115 0.000 0.942 64 K CB 0.432 32.978 32.500 0.077 0.000 0.724 64 K HN 0.233 nan 8.250 nan 0.000 0.446 65 E N 0.096 120.337 120.200 0.068 0.000 2.216 65 E HA 0.000 3.579 4.350 -1.285 0.000 0.192 65 E C 1.738 178.396 176.600 0.095 0.000 0.973 65 E CA 0.353 56.795 56.400 0.070 0.000 0.851 65 E CB -0.044 29.680 29.700 0.040 0.000 0.804 65 E HN 0.098 nan 8.360 nan 0.000 0.477 66 R N 0.510 121.036 120.500 0.043 0.000 2.159 66 R HA -0.114 3.455 4.340 -1.285 0.000 0.237 66 R C 1.994 178.431 176.300 0.229 0.000 1.131 66 R CA 0.935 57.027 56.100 -0.012 0.000 0.982 66 R CB -0.222 29.883 30.300 -0.324 0.000 0.868 66 R HN 0.226 nan 8.270 nan 0.000 0.453 67 I N 0.550 121.317 120.570 0.329 0.000 2.546 67 I HA -0.165 3.234 4.170 -1.285 0.000 0.255 67 I C 1.755 178.182 176.117 0.516 0.000 1.163 67 I CA 1.048 62.696 61.300 0.579 0.000 1.457 67 I CB 0.037 38.336 38.000 0.499 0.000 1.092 67 I HN 0.160 nan 8.210 nan 0.000 0.434 68 I N 1.639 122.408 120.570 0.332 0.000 2.151 68 I HA -0.220 3.179 4.170 -1.285 0.000 0.243 68 I C -0.418 175.830 176.117 0.219 0.000 1.080 68 I CA 1.476 62.914 61.300 0.229 0.000 1.339 68 I CB -1.650 36.431 38.000 0.135 0.000 1.039 68 I HN 0.229 nan 8.210 nan 0.000 0.409 69 P HA -0.175 nan 4.420 nan 0.000 0.223 69 P C 0.844 178.129 177.300 -0.026 0.000 1.144 69 P CA 1.544 64.674 63.100 0.050 0.000 0.783 69 P CB -0.193 31.482 31.700 -0.043 0.000 0.771 70 Y N -1.512 118.878 120.300 0.150 0.000 2.466 70 Y HA 0.166 3.945 4.550 -1.285 0.000 0.272 70 Y C 1.163 177.156 175.900 0.155 0.000 1.169 70 Y CA -0.430 57.734 58.100 0.108 0.000 1.285 70 Y CB -0.200 38.349 38.460 0.148 0.000 1.078 70 Y HN -0.149 nan 8.280 nan 0.000 0.523 71 L N 0.555 121.970 121.223 0.320 0.000 2.350 71 L HA 0.144 3.713 4.340 -1.285 0.000 0.275 71 L C 0.736 177.695 176.870 0.148 0.000 1.099 71 L CA -0.382 54.634 54.840 0.293 0.000 0.808 71 L CB 0.852 43.039 42.059 0.213 0.000 1.149 71 L HN 0.139 nan 8.230 nan 0.000 0.442 72 D N 0.333 120.822 120.400 0.149 0.000 2.183 72 D HA -0.046 3.823 4.640 -1.285 0.000 0.203 72 D C 0.149 176.477 176.300 0.047 0.000 0.969 72 D CA 1.412 55.457 54.000 0.074 0.000 0.842 72 D CB 0.363 41.215 40.800 0.086 0.000 0.957 72 D HN 0.500 nan 8.370 nan 0.000 0.484 73 D N -0.917 119.508 120.400 0.041 0.000 2.609 73 D HA 0.441 4.310 4.640 -1.285 0.000 0.239 73 D C -1.428 174.830 176.300 -0.069 0.000 1.229 73 D CA -0.645 53.346 54.000 -0.015 0.000 0.808 73 D CB 2.550 43.335 40.800 -0.024 0.000 1.448 73 D HN -0.091 nan 8.370 nan 0.000 0.433 74 I N 1.669 122.182 120.570 -0.096 0.000 2.644 74 I HA 0.384 3.783 4.170 -1.285 0.000 0.291 74 I C -1.085 174.944 176.117 -0.147 0.000 1.180 74 I CA -0.745 60.470 61.300 -0.142 0.000 1.040 74 I CB 1.595 39.559 38.000 -0.059 0.000 1.255 74 I HN 0.396 nan 8.210 nan 0.000 0.422 75 N N 5.661 124.238 118.700 -0.204 0.000 2.399 75 N HA 0.057 4.026 4.740 -1.285 0.000 0.250 75 N C 0.501 175.986 175.510 -0.041 0.000 1.272 75 N CA -0.009 52.986 53.050 -0.092 0.000 0.928 75 N CB 0.589 39.064 38.487 -0.020 0.000 1.158 75 N HN 0.508 nan 8.380 nan 0.000 0.463 76 E N -0.153 120.038 120.200 -0.016 0.000 2.171 76 E HA -0.197 3.382 4.350 -1.285 0.000 0.197 76 E C 1.320 177.904 176.600 -0.027 0.000 0.997 76 E CA 1.105 57.494 56.400 -0.018 0.000 0.810 76 E CB -0.156 29.540 29.700 -0.006 0.000 0.738 76 E HN 0.623 nan 8.360 nan 0.000 0.467 77 Q N 0.036 119.829 119.800 -0.012 0.000 2.020 77 Q HA 0.021 3.590 4.340 -1.285 0.000 0.198 77 Q C 2.106 178.086 176.000 -0.034 0.000 0.974 77 Q CA 1.495 57.285 55.803 -0.021 0.000 0.829 77 Q CB -0.353 28.389 28.738 0.007 0.000 0.894 77 Q HN 0.241 nan 8.270 nan 0.000 0.433 78 A N 1.013 123.823 122.820 -0.017 0.000 1.940 78 A HA -0.192 3.357 4.320 -1.285 0.000 0.219 78 A C 2.111 179.677 177.584 -0.031 0.000 1.176 78 A CA 1.740 53.766 52.037 -0.018 0.000 0.631 78 A CB -0.421 18.570 19.000 -0.015 0.000 0.814 78 A HN 0.266 nan 8.150 nan 0.000 0.446 79 K N -0.645 119.733 120.400 -0.038 0.000 2.155 79 K HA -0.063 3.486 4.320 -1.285 0.000 0.203 79 K C 2.334 178.901 176.600 -0.055 0.000 1.052 79 K CA 1.224 57.488 56.287 -0.037 0.000 0.948 79 K CB -0.079 32.401 32.500 -0.034 0.000 0.728 79 K HN 0.497 nan 8.250 nan 0.000 0.448 80 S N 0.349 116.003 115.700 -0.077 0.000 2.371 80 S HA -0.082 3.617 4.470 -1.285 0.000 0.221 80 S C 1.962 176.468 174.600 -0.157 0.000 1.036 80 S CA 1.102 59.229 58.200 -0.122 0.000 0.965 80 S CB -0.152 62.963 63.200 -0.142 0.000 0.845 80 S HN 0.212 nan 8.310 nan 0.000 0.475 81 V N -0.771 119.063 119.914 -0.133 0.000 2.970 81 V HA 0.335 3.684 4.120 -1.285 0.000 0.260 81 V C 1.706 177.747 176.094 -0.087 0.000 1.100 81 V CA 1.033 63.252 62.300 -0.135 0.000 1.122 81 V CB -1.643 30.121 31.823 -0.097 0.000 0.721 81 V HN 0.836 nan 8.190 nan 0.000 0.483 82 G N -0.393 108.371 108.800 -0.060 0.000 2.176 82 G HA2 0.130 3.319 3.960 -1.285 0.000 0.252 82 G HA3 0.130 3.319 3.960 -1.285 0.000 0.252 82 G C 0.110 175.007 174.900 -0.005 0.000 1.024 82 G CA 0.281 45.363 45.100 -0.030 0.000 0.755 82 G HN 1.969 nan 8.290 nan 0.000 0.507 83 A N -1.544 121.276 122.820 0.001 0.000 2.574 83 A HA 0.851 4.400 4.320 -1.285 0.000 0.297 83 A C -0.816 176.791 177.584 0.037 0.000 1.062 83 A CA -0.148 51.904 52.037 0.026 0.000 0.686 83 A CB 2.174 21.186 19.000 0.019 0.000 1.285 83 A HN 1.329 nan 8.150 nan 0.000 0.403 84 V N 2.914 122.869 119.914 0.067 0.000 2.487 84 V HA 0.397 3.746 4.120 -1.285 0.000 0.298 84 V C 0.224 176.375 176.094 0.095 0.000 1.028 84 V CA -0.295 62.049 62.300 0.072 0.000 0.860 84 V CB 1.827 33.699 31.823 0.082 0.000 0.991 84 V HN 1.028 nan 8.190 nan 0.000 0.427 85 N N 1.848 120.598 118.700 0.084 0.000 2.187 85 N HA 0.108 4.077 4.740 -1.285 0.000 0.212 85 N C -0.188 175.382 175.510 0.099 0.000 1.152 85 N CA -0.188 52.924 53.050 0.104 0.000 0.872 85 N CB 1.391 39.933 38.487 0.091 0.000 1.025 85 N HN 0.553 nan 8.380 nan 0.000 0.514 86 T N 0.349 114.944 114.554 0.068 0.000 3.193 86 T HA 0.372 3.951 4.350 -1.285 0.000 0.332 86 T C -1.452 173.270 174.700 0.038 0.000 1.208 86 T CA -0.671 61.471 62.100 0.071 0.000 1.080 86 T CB 2.180 71.041 68.868 -0.011 0.000 1.180 86 T HN 0.078 nan 8.240 nan 0.000 0.469 87 V N 3.586 123.423 119.914 -0.130 0.000 2.789 87 V HA 0.921 4.270 4.120 -1.285 0.000 0.311 87 V C -1.762 174.258 176.094 -0.123 0.000 1.073 87 V CA -1.002 61.112 62.300 -0.309 0.000 0.921 87 V CB 1.874 33.251 31.823 -0.745 0.000 1.009 87 V HN 0.812 nan 8.190 nan 0.000 0.426 88 L N 6.540 127.799 121.223 0.060 0.000 2.325 88 L HA 0.737 4.306 4.340 -1.285 0.000 0.281 88 L C -0.739 176.135 176.870 0.005 0.000 1.004 88 L CA -0.129 54.817 54.840 0.177 0.000 0.823 88 L CB 1.896 44.201 42.059 0.409 0.000 1.236 88 L HN 0.614 nan 8.230 nan 0.000 0.415 89 V N 4.773 124.647 119.914 -0.066 0.000 2.334 89 V HA 0.454 3.803 4.120 -1.285 0.000 0.267 89 V C -0.106 176.038 176.094 0.084 0.000 1.040 89 V CA -0.489 61.815 62.300 0.007 0.000 0.866 89 V CB 0.610 32.410 31.823 -0.037 0.000 1.019 89 V HN 0.690 nan 8.190 nan 0.000 0.468 90 K N 4.058 124.539 120.400 0.136 0.000 2.575 90 K HA 0.377 3.926 4.320 -1.285 0.000 0.236 90 K C -0.485 176.178 176.600 0.104 0.000 0.976 90 K CA -0.343 56.010 56.287 0.110 0.000 0.985 90 K CB 0.148 32.722 32.500 0.124 0.000 1.198 90 K HN 0.604 nan 8.250 nan 0.000 0.464 91 D N 3.785 124.233 120.400 0.080 0.000 2.812 91 D HA -0.182 3.687 4.640 -1.285 0.000 0.237 91 D C 0.728 177.083 176.300 0.091 0.000 1.162 91 D CA 1.721 55.763 54.000 0.069 0.000 0.740 91 D CB -1.319 39.513 40.800 0.052 0.000 1.000 91 D HN 0.988 nan 8.370 nan 0.000 0.416 92 G N -1.026 107.849 108.800 0.125 0.000 2.196 92 G HA2 -0.409 2.780 3.960 -1.285 0.000 0.268 92 G HA3 -0.409 2.780 3.960 -1.285 0.000 0.268 92 G C 0.400 175.420 174.900 0.199 0.000 0.975 92 G CA 0.993 46.184 45.100 0.152 0.000 0.648 92 G HN 0.433 nan 8.290 nan 0.000 0.538 93 K N -0.361 120.175 120.400 0.226 0.000 2.156 93 K HA 0.535 4.084 4.320 -1.285 0.000 0.271 93 K C -0.490 176.387 176.600 0.462 0.000 0.995 93 K CA -1.229 55.210 56.287 0.252 0.000 0.890 93 K CB 0.543 33.133 32.500 0.150 0.000 1.073 93 K HN 0.194 nan 8.250 nan 0.000 0.454 94 W N 4.139 125.474 121.300 0.059 0.000 2.316 94 W HA 0.380 4.269 4.660 -1.285 0.000 0.308 94 W C -0.443 176.091 176.519 0.026 0.000 1.106 94 W CA -0.695 56.691 57.345 0.068 0.000 1.262 94 W CB -0.024 29.500 29.460 0.106 0.000 1.233 94 W HN 0.282 nan 8.180 nan 0.000 0.447 95 I N 3.122 123.774 120.570 0.136 0.000 2.436 95 I HA 0.587 3.986 4.170 -1.285 0.000 0.289 95 I C 0.714 176.698 176.117 -0.223 0.000 1.010 95 I CA -0.609 60.661 61.300 -0.050 0.000 1.098 95 I CB 1.702 39.658 38.000 -0.073 0.000 1.266 95 I HN 0.423 nan 8.210 nan 0.000 0.434 96 G N 4.882 113.496 108.800 -0.310 0.000 2.356 96 G HA2 0.648 3.837 3.960 -1.285 0.000 0.322 96 G HA3 0.648 3.837 3.960 -1.285 0.000 0.322 96 G C -1.475 173.189 174.900 -0.394 0.000 1.125 96 G CA -0.166 44.800 45.100 -0.223 0.000 0.885 96 G HN 0.336 nan 8.290 nan 0.000 0.467 97 Y N 0.378 120.663 120.300 -0.025 0.000 2.634 97 Y HA 0.555 4.333 4.550 -1.286 0.000 0.340 97 Y C 0.054 175.930 175.900 -0.041 0.000 1.058 97 Y CA -1.266 56.808 58.100 -0.043 0.000 1.081 97 Y CB 2.775 41.186 38.460 -0.081 0.000 1.295 97 Y HN 0.476 nan 8.280 nan 0.000 0.487 98 N N 0.133 118.904 118.700 0.118 0.000 2.558 98 N HA 0.127 4.097 4.740 -1.285 0.000 0.285 98 N C -0.341 175.184 175.510 0.025 0.000 1.112 98 N CA -0.075 53.005 53.050 0.050 0.000 0.857 98 N CB 1.495 39.999 38.487 0.028 0.000 1.376 98 N HN 0.826 nan 8.380 nan 0.000 0.526 99 T N -1.029 113.524 114.554 -0.002 0.000 3.086 99 T HA 0.105 3.684 4.350 -1.285 0.000 0.250 99 T C 0.831 175.531 174.700 0.001 0.000 1.074 99 T CA 0.189 62.272 62.100 -0.028 0.000 0.988 99 T CB 0.310 69.120 68.868 -0.098 0.000 0.988 99 T HN 0.226 nan 8.240 nan 0.000 0.530 100 D N 2.421 122.836 120.400 0.024 0.000 2.092 100 D HA -0.086 3.783 4.640 -1.285 0.000 0.193 100 D C 2.323 178.668 176.300 0.075 0.000 0.994 100 D CA 1.758 55.791 54.000 0.054 0.000 0.828 100 D CB -0.722 40.114 40.800 0.060 0.000 0.963 100 D HN 0.575 nan 8.370 nan 0.000 0.450 101 G N 1.038 109.872 108.800 0.056 0.000 2.418 101 G HA2 -0.232 2.957 3.960 -1.285 0.000 0.217 101 G HA3 -0.232 2.957 3.960 -1.285 0.000 0.217 101 G C 1.667 176.628 174.900 0.101 0.000 1.158 101 G CA 0.478 45.624 45.100 0.077 0.000 0.771 101 G HN 0.263 nan 8.290 nan 0.000 0.545 102 I N 1.609 122.210 120.570 0.052 0.000 2.546 102 I HA 0.135 3.534 4.170 -1.285 0.000 0.255 102 I C 2.580 178.707 176.117 0.017 0.000 1.163 102 I CA 1.326 62.642 61.300 0.027 0.000 1.457 102 I CB -0.481 37.519 38.000 0.001 0.000 1.092 102 I HN 0.066 nan 8.210 nan 0.000 0.434 103 G N -0.452 108.374 108.800 0.043 0.000 2.404 103 G HA2 -0.345 2.844 3.960 -1.285 0.000 0.215 103 G HA3 -0.345 2.844 3.960 -1.285 0.000 0.215 103 G C 1.705 176.642 174.900 0.063 0.000 1.174 103 G CA 1.002 46.141 45.100 0.064 0.000 0.780 103 G HN 0.498 nan 8.290 nan 0.000 0.537 104 Y N 1.138 121.439 120.300 0.002 0.000 2.181 104 Y HA -0.111 3.665 4.550 -1.289 0.000 0.288 104 Y C 2.801 178.698 175.900 -0.006 0.000 1.146 104 Y CA 1.632 59.736 58.100 0.008 0.000 1.164 104 Y CB -0.260 38.215 38.460 0.025 0.000 0.982 104 Y HN 0.032 nan 8.280 nan 0.000 0.515 105 V N 0.977 120.882 119.914 -0.014 0.000 2.515 105 V HA -0.278 3.071 4.120 -1.285 0.000 0.250 105 V C 1.987 177.960 176.094 -0.202 0.000 1.058 105 V CA 2.004 64.249 62.300 -0.091 0.000 1.064 105 V CB -0.636 31.210 31.823 0.039 0.000 0.675 105 V HN 0.473 nan 8.190 nan 0.000 0.461 106 N N 0.844 119.402 118.700 -0.236 0.000 2.171 106 N HA -0.078 3.891 4.740 -1.285 0.000 0.184 106 N C 1.953 177.121 175.510 -0.569 0.000 1.021 106 N CA 1.482 54.335 53.050 -0.327 0.000 0.854 106 N CB -0.689 37.652 38.487 -0.242 0.000 0.994 106 N HN 0.484 nan 8.380 nan 0.000 0.426 107 G N 1.991 110.313 108.800 -0.796 0.000 2.491 107 G HA2 -0.240 2.949 3.960 -1.285 0.000 0.218 107 G HA3 -0.240 2.949 3.960 -1.285 0.000 0.218 107 G C 1.572 176.311 174.900 -0.268 0.000 1.180 107 G CA 0.756 45.526 45.100 -0.550 0.000 0.774 107 G HN 0.239 nan 8.290 nan 0.000 0.562 108 L N 0.813 121.819 121.223 -0.361 0.000 1.990 108 L HA -0.063 3.506 4.340 -1.285 0.000 0.213 108 L C 2.762 179.497 176.870 -0.226 0.000 1.072 108 L CA 2.319 56.937 54.840 -0.371 0.000 0.755 108 L CB -0.732 41.085 42.059 -0.403 0.000 0.889 108 L HN 0.210 nan 8.230 nan 0.000 0.432 109 K N -1.195 119.097 120.400 -0.179 0.000 2.144 109 K HA -0.266 3.283 4.320 -1.285 0.000 0.209 109 K C 2.078 178.630 176.600 -0.080 0.000 1.047 109 K CA 1.894 58.121 56.287 -0.099 0.000 0.927 109 K CB -0.112 32.324 32.500 -0.106 0.000 0.716 109 K HN 0.444 nan 8.250 nan 0.000 0.454 110 Q N -0.056 119.676 119.800 -0.113 0.000 2.096 110 Q HA -0.082 3.487 4.340 -1.285 0.000 0.197 110 Q C 1.878 177.831 176.000 -0.078 0.000 0.964 110 Q CA 1.119 56.879 55.803 -0.072 0.000 0.838 110 Q CB 0.004 28.717 28.738 -0.043 0.000 0.906 110 Q HN 0.515 nan 8.270 nan 0.000 0.444 111 I N -4.009 116.482 120.570 -0.133 0.000 3.884 111 I HA 0.245 3.644 4.170 -1.285 0.000 0.330 111 I C -0.539 175.500 176.117 -0.130 0.000 1.451 111 I CA -0.396 60.807 61.300 -0.163 0.000 1.165 111 I CB 0.045 37.877 38.000 -0.280 0.000 1.097 111 I HN -0.169 nan 8.210 nan 0.000 0.404 112 Y N 1.458 121.642 120.300 -0.193 0.000 2.317 112 Y HA 0.437 4.218 4.550 -1.282 0.000 0.325 112 Y C -0.257 175.586 175.900 -0.095 0.000 1.066 112 Y CA -1.089 56.922 58.100 -0.148 0.000 1.203 112 Y CB 1.082 39.444 38.460 -0.164 0.000 1.127 112 Y HN 0.315 nan 8.280 nan 0.000 0.451 113 E N 4.259 124.255 120.200 -0.340 0.000 2.360 113 E HA 0.429 4.008 4.350 -1.285 0.000 0.269 113 E C 0.788 177.339 176.600 -0.082 0.000 1.022 113 E CA 0.615 56.910 56.400 -0.174 0.000 0.887 113 E CB 0.508 30.100 29.700 -0.180 0.000 0.990 113 E HN 1.032 nan 8.360 nan 0.000 0.426 114 G N 4.943 113.757 108.800 0.024 0.000 2.372 114 G HA2 -0.270 2.919 3.960 -1.285 0.000 0.297 114 G HA3 -0.270 2.919 3.960 -1.285 0.000 0.297 114 G C 0.451 175.467 174.900 0.195 0.000 1.005 114 G CA 0.540 45.684 45.100 0.074 0.000 1.173 114 G HN 0.756 nan 8.290 nan 0.000 0.511 115 I N -1.127 119.573 120.570 0.217 0.000 2.756 115 I HA -0.039 3.360 4.170 -1.285 0.000 0.262 115 I C 2.100 178.226 176.117 0.015 0.000 1.225 115 I CA 1.763 63.140 61.300 0.129 0.000 1.472 115 I CB 0.119 38.139 38.000 0.034 0.000 1.094 115 I HN 0.430 nan 8.210 nan 0.000 0.454 116 E N 0.530 120.738 120.200 0.013 0.000 2.274 116 E HA -0.139 3.440 4.350 -1.285 0.000 0.194 116 E C 0.795 177.361 176.600 -0.057 0.000 0.996 116 E CA 0.920 57.302 56.400 -0.029 0.000 0.840 116 E CB -0.045 29.641 29.700 -0.024 0.000 0.772 116 E HN 0.525 nan 8.360 nan 0.000 0.491 117 D N 0.061 120.439 120.400 -0.036 0.000 2.424 117 D HA 0.172 4.041 4.640 -1.285 0.000 0.220 117 D C -0.133 176.071 176.300 -0.160 0.000 1.150 117 D CA -0.003 53.942 54.000 -0.092 0.000 0.831 117 D CB 0.296 41.081 40.800 -0.025 0.000 0.981 117 D HN 0.079 nan 8.370 nan 0.000 0.500 118 A N 0.524 123.276 122.820 -0.114 0.000 2.401 118 A HA 0.304 3.853 4.320 -1.285 0.000 0.259 118 A C -0.712 176.741 177.584 -0.217 0.000 1.103 118 A CA -0.242 51.737 52.037 -0.096 0.000 0.789 118 A CB 0.093 19.017 19.000 -0.128 0.000 1.035 118 A HN 0.044 nan 8.150 nan 0.000 0.491 119 Y N 2.082 122.453 120.300 0.119 0.000 2.477 119 Y HA 0.417 4.216 4.550 -1.252 0.000 0.349 119 Y C 0.147 176.203 175.900 0.261 0.000 0.977 119 Y CA 0.127 58.342 58.100 0.193 0.000 1.214 119 Y CB 0.476 39.036 38.460 0.167 0.000 1.124 119 Y HN 0.446 nan 8.280 nan 0.000 0.521 120 I N 4.727 125.459 120.570 0.270 0.000 2.378 120 I HA 0.258 3.657 4.170 -1.285 0.000 0.291 120 I C -0.968 175.148 176.117 -0.001 0.000 0.992 120 I CA -0.921 60.448 61.300 0.116 0.000 1.154 120 I CB 1.489 39.506 38.000 0.029 0.000 1.315 120 I HN 0.381 nan 8.210 nan 0.000 0.448 121 L N 8.518 129.591 121.223 -0.250 0.000 2.317 121 L HA 0.648 4.217 4.340 -1.285 0.000 0.281 121 L C -0.936 175.792 176.870 -0.236 0.000 1.024 121 L CA -0.054 54.462 54.840 -0.541 0.000 0.810 121 L CB 1.281 42.697 42.059 -1.073 0.000 1.240 121 L HN 0.400 nan 8.230 nan 0.000 0.427 122 I N 5.142 125.620 120.570 -0.154 0.000 2.509 122 I HA 0.401 3.800 4.170 -1.285 0.000 0.293 122 I C -0.903 175.176 176.117 -0.063 0.000 1.020 122 I CA -0.590 60.670 61.300 -0.067 0.000 1.088 122 I CB 1.858 39.867 38.000 0.015 0.000 1.267 122 I HN 0.456 nan 8.210 nan 0.000 0.430 123 L N 5.293 126.486 121.223 -0.050 0.000 2.282 123 L HA 0.888 4.457 4.340 -1.285 0.000 0.288 123 L C 0.347 177.207 176.870 -0.017 0.000 1.033 123 L CA -0.586 54.234 54.840 -0.034 0.000 0.807 123 L CB 1.152 43.190 42.059 -0.035 0.000 1.209 123 L HN 0.859 nan 8.230 nan 0.000 0.423 124 G N 2.019 110.810 108.800 -0.015 0.000 2.674 124 G HA2 0.193 3.382 3.960 -1.285 0.000 0.686 124 G HA3 0.193 3.382 3.960 -1.285 0.000 0.686 124 G C -0.285 174.616 174.900 0.001 0.000 1.195 124 G CA -0.206 44.884 45.100 -0.016 0.000 0.776 124 G HN 0.919 nan 8.290 nan 0.000 0.654 125 A N 0.439 123.229 122.820 -0.050 0.000 2.551 125 A HA 0.782 4.331 4.320 -1.285 0.000 0.252 125 A C 1.519 179.252 177.584 0.248 0.000 1.199 125 A CA 1.316 53.312 52.037 -0.069 0.000 0.972 125 A CB 0.024 18.555 19.000 -0.782 0.000 1.153 125 A HN 2.262 nan 8.150 nan 0.000 0.559 126 G N -0.661 108.209 108.800 0.117 0.000 2.485 126 G HA2 0.383 3.572 3.960 -1.285 0.000 0.260 126 G HA3 0.383 3.572 3.960 -1.285 0.000 0.260 126 G C 1.109 176.042 174.900 0.054 0.000 1.459 126 G CA 0.316 45.459 45.100 0.072 0.000 1.060 126 G HN 0.495 nan 8.290 nan 0.000 0.546 127 G N -0.606 108.187 108.800 -0.011 0.000 2.408 127 G HA2 0.181 3.370 3.960 -1.285 0.000 0.215 127 G HA3 0.181 3.370 3.960 -1.285 0.000 0.215 127 G C 1.956 176.816 174.900 -0.067 0.000 1.156 127 G CA 1.584 46.645 45.100 -0.066 0.000 0.793 127 G HN 0.850 nan 8.290 nan 0.000 0.535 128 A N 0.953 123.754 122.820 -0.031 0.000 1.883 128 A HA -0.069 3.480 4.320 -1.285 0.000 0.217 128 A C 2.635 180.201 177.584 -0.030 0.000 1.186 128 A CA 2.440 54.459 52.037 -0.031 0.000 0.624 128 A CB -0.933 18.051 19.000 -0.027 0.000 0.822 128 A HN 0.460 nan 8.150 nan 0.000 0.444 129 S N -0.691 115.020 115.700 0.019 0.000 2.383 129 S HA -0.212 3.487 4.470 -1.285 0.000 0.229 129 S C 2.103 176.772 174.600 0.115 0.000 1.030 129 S CA 1.945 60.212 58.200 0.111 0.000 1.002 129 S CB -0.321 63.024 63.200 0.240 0.000 0.829 129 S HN 0.582 nan 8.310 nan 0.000 0.467 130 K N -0.134 120.205 120.400 -0.102 0.000 2.097 130 K HA -0.022 3.527 4.320 -1.285 0.000 0.205 130 K C 2.164 178.558 176.600 -0.342 0.000 1.050 130 K CA 1.128 57.054 56.287 -0.602 0.000 0.938 130 K CB -0.681 31.332 32.500 -0.813 0.000 0.718 130 K HN 0.485 nan 8.250 nan 0.000 0.442 131 G N 1.209 109.902 108.800 -0.180 0.000 2.394 131 G HA2 -0.179 3.010 3.960 -1.285 0.000 0.215 131 G HA3 -0.179 3.010 3.960 -1.285 0.000 0.215 131 G C 1.488 176.368 174.900 -0.033 0.000 1.165 131 G CA 0.538 45.576 45.100 -0.103 0.000 0.784 131 G HN 0.188 nan 8.290 nan 0.000 0.535 132 I N 1.477 122.046 120.570 -0.002 0.000 2.142 132 I HA -0.168 3.231 4.170 -1.285 0.000 0.240 132 I C 3.320 179.491 176.117 0.089 0.000 1.078 132 I CA 1.031 62.367 61.300 0.060 0.000 1.343 132 I CB -0.368 37.641 38.000 0.015 0.000 1.046 132 I HN 0.227 nan 8.210 nan 0.000 0.405 133 A N 1.299 124.182 122.820 0.105 0.000 1.940 133 A HA -0.238 3.311 4.320 -1.285 0.000 0.219 133 A C 2.049 179.706 177.584 0.123 0.000 1.176 133 A CA 2.086 54.225 52.037 0.171 0.000 0.631 133 A CB -0.767 18.442 19.000 0.348 0.000 0.814 133 A HN 0.452 nan 8.150 nan 0.000 0.446 134 N N 0.130 118.840 118.700 0.016 0.000 2.149 134 N HA -0.133 3.836 4.740 -1.285 0.000 0.188 134 N C 1.568 177.140 175.510 0.103 0.000 1.019 134 N CA 1.482 54.545 53.050 0.021 0.000 0.857 134 N CB -0.326 38.127 38.487 -0.056 0.000 0.997 134 N HN 0.546 nan 8.380 nan 0.000 0.426 135 E N 0.836 121.085 120.200 0.082 0.000 2.072 135 E HA 0.001 3.580 4.350 -1.285 0.000 0.190 135 E C 2.323 178.982 176.600 0.098 0.000 0.982 135 E CA 0.232 56.680 56.400 0.081 0.000 0.803 135 E CB -0.271 29.467 29.700 0.064 0.000 0.755 135 E HN 0.358 nan 8.360 nan 0.000 0.453 136 L N 0.195 121.490 121.223 0.119 0.000 1.989 136 L HA -0.231 3.338 4.340 -1.285 0.000 0.211 136 L C 2.592 179.538 176.870 0.126 0.000 1.071 136 L CA 1.438 56.343 54.840 0.108 0.000 0.749 136 L CB -0.749 41.382 42.059 0.120 0.000 0.890 136 L HN 0.107 nan 8.230 nan 0.000 0.431 137 Y N 1.323 121.646 120.300 0.038 0.000 2.172 137 Y HA -0.357 3.418 4.550 -1.292 0.000 0.280 137 Y C 2.407 178.319 175.900 0.019 0.000 1.209 137 Y CA 1.781 59.902 58.100 0.036 0.000 1.171 137 Y CB -0.239 38.250 38.460 0.049 0.000 0.965 137 Y HN 0.098 nan 8.280 nan 0.000 0.520 138 K N -0.620 119.807 120.400 0.044 0.000 2.432 138 K HA 0.038 3.587 4.320 -1.285 0.000 0.196 138 K C 1.304 177.868 176.600 -0.059 0.000 1.038 138 K CA 1.378 57.648 56.287 -0.029 0.000 0.986 138 K CB 0.005 32.527 32.500 0.037 0.000 0.782 138 K HN 0.601 nan 8.250 nan 0.000 0.485 139 I N -4.620 115.922 120.570 -0.047 0.000 4.730 139 I HA 0.124 3.523 4.170 -1.285 0.000 0.332 139 I C -0.102 175.982 176.117 -0.056 0.000 1.299 139 I CA -0.504 60.770 61.300 -0.044 0.000 1.294 139 I CB 0.922 38.908 38.000 -0.024 0.000 1.317 139 I HN -0.360 nan 8.210 nan 0.000 0.457 140 V N 3.729 123.606 119.914 -0.063 0.000 2.427 140 V HA 0.453 3.802 4.120 -1.285 0.000 0.286 140 V C 1.046 177.078 176.094 -0.104 0.000 1.034 140 V CA -0.560 61.698 62.300 -0.070 0.000 0.893 140 V CB 1.350 33.149 31.823 -0.040 0.000 0.982 140 V HN 0.277 nan 8.190 nan 0.000 0.452 141 R N 3.556 123.992 120.500 -0.108 0.000 2.064 141 R HA 0.166 3.735 4.340 -1.285 0.000 0.221 141 R C -1.498 174.740 176.300 -0.104 0.000 1.136 141 R CA 0.241 56.276 56.100 -0.109 0.000 0.980 141 R CB -1.626 28.620 30.300 -0.090 0.000 0.876 141 R HN 0.504 nan 8.270 nan 0.000 0.437 142 P HA 0.082 nan 4.420 nan 0.000 0.267 142 P C -0.618 176.662 177.300 -0.033 0.000 1.205 142 P CA 0.353 63.372 63.100 -0.136 0.000 0.765 142 P CB 0.289 31.709 31.700 -0.466 0.000 0.828 143 T N 3.897 118.480 114.554 0.048 0.000 2.819 143 T HA -0.016 3.563 4.350 -1.285 0.000 0.282 143 T C 0.793 175.572 174.700 0.133 0.000 1.013 143 T CA 0.193 62.353 62.100 0.100 0.000 1.159 143 T CB -0.272 68.658 68.868 0.104 0.000 1.007 143 T HN 0.182 nan 8.240 nan 0.000 0.514 144 L N 3.306 124.615 121.223 0.143 0.000 2.467 144 L HA 0.265 3.834 4.340 -1.285 0.000 0.270 144 L C 0.966 177.890 176.870 0.089 0.000 1.205 144 L CA -0.045 54.873 54.840 0.130 0.000 0.828 144 L CB 0.236 42.392 42.059 0.160 0.000 1.101 144 L HN 0.603 nan 8.230 nan 0.000 0.479 145 T N 1.681 116.262 114.554 0.045 0.000 2.841 145 T HA 0.513 4.092 4.350 -1.285 0.000 0.285 145 T C -0.529 174.106 174.700 -0.108 0.000 0.991 145 T CA -0.463 61.613 62.100 -0.041 0.000 0.966 145 T CB 1.770 70.644 68.868 0.010 0.000 0.962 145 T HN 0.196 nan 8.240 nan 0.000 0.438 146 V N 2.508 122.341 119.914 -0.136 0.000 2.448 146 V HA 0.811 4.160 4.120 -1.285 0.000 0.295 146 V C 0.113 176.183 176.094 -0.040 0.000 1.025 146 V CA -0.917 61.337 62.300 -0.077 0.000 0.859 146 V CB 1.351 33.138 31.823 -0.061 0.000 0.988 146 V HN 1.081 nan 8.190 nan 0.000 0.431 147 A N 4.212 127.029 122.820 -0.006 0.000 2.324 147 A HA 0.892 4.441 4.320 -1.285 0.000 0.330 147 A C -0.487 177.141 177.584 0.074 0.000 1.165 147 A CA -0.534 51.523 52.037 0.032 0.000 0.813 147 A CB 1.259 20.255 19.000 -0.008 0.000 1.197 147 A HN 0.829 nan 8.150 nan 0.000 0.484 148 N N -0.612 118.148 118.700 0.100 0.000 2.494 148 N HA 0.351 4.320 4.740 -1.285 0.000 0.270 148 N C 0.441 175.958 175.510 0.013 0.000 1.285 148 N CA -0.605 52.449 53.050 0.006 0.000 0.812 148 N CB 1.686 40.076 38.487 -0.161 0.000 1.557 148 N HN 0.526 nan 8.380 nan 0.000 0.487 149 R N -0.201 120.288 120.500 -0.019 0.000 2.115 149 R HA 0.040 3.609 4.340 -1.285 0.000 0.230 149 R C -0.028 176.267 176.300 -0.008 0.000 1.111 149 R CA 1.576 57.672 56.100 -0.007 0.000 0.976 149 R CB -0.172 30.120 30.300 -0.013 0.000 0.870 149 R HN 0.661 nan 8.270 nan 0.000 0.445 150 T N -2.686 111.846 114.554 -0.037 0.000 2.809 150 T HA 0.281 3.860 4.350 -1.285 0.000 0.284 150 T C 0.633 175.318 174.700 -0.026 0.000 0.992 150 T CA -0.912 61.169 62.100 -0.032 0.000 0.957 150 T CB 1.615 70.456 68.868 -0.045 0.000 0.942 150 T HN -0.100 nan 8.240 nan 0.000 0.439 151 M N 3.135 122.764 119.600 0.048 0.000 2.296 151 M HA -0.006 3.703 4.480 -1.285 0.000 0.265 151 M C 2.472 178.856 176.300 0.140 0.000 1.064 151 M CA 1.408 56.800 55.300 0.154 0.000 1.109 151 M CB -1.140 31.513 32.600 0.089 0.000 1.396 151 M HN 0.932 nan 8.290 nan 0.000 0.430 152 S N -0.436 115.284 115.700 0.033 0.000 2.469 152 S HA -0.114 3.585 4.470 -1.285 0.000 0.238 152 S C 1.907 176.501 174.600 -0.010 0.000 0.998 152 S CA 0.679 58.891 58.200 0.021 0.000 0.957 152 S CB -0.468 62.734 63.200 0.005 0.000 0.764 152 S HN 0.484 nan 8.310 nan 0.000 0.514 153 R N -0.234 120.181 120.500 -0.141 0.000 2.189 153 R HA 0.119 3.688 4.340 -1.285 0.000 0.218 153 R C 1.001 177.186 176.300 -0.192 0.000 1.074 153 R CA 0.813 56.785 56.100 -0.214 0.000 0.991 153 R CB -0.468 29.598 30.300 -0.391 0.000 0.883 153 R HN 0.525 nan 8.270 nan 0.000 0.457 154 F N 1.129 121.011 119.950 -0.113 0.000 2.780 154 F HA 0.044 3.802 4.527 -1.280 0.000 0.299 154 F C 1.685 177.515 175.800 0.052 0.000 1.146 154 F CA 0.175 58.043 58.000 -0.221 0.000 1.428 154 F CB -0.247 38.533 39.000 -0.368 0.000 1.115 154 F HN -0.066 nan 8.300 nan 0.000 0.583 155 N N 0.899 119.724 118.700 0.210 0.000 2.166 155 N HA -0.186 3.783 4.740 -1.285 0.000 0.186 155 N C 1.227 176.840 175.510 0.172 0.000 1.019 155 N CA 1.476 54.621 53.050 0.159 0.000 0.856 155 N CB -0.746 37.798 38.487 0.095 0.000 0.993 155 N HN 0.422 nan 8.380 nan 0.000 0.426 156 N N -0.914 117.906 118.700 0.200 0.000 2.370 156 N HA -0.014 3.955 4.740 -1.285 0.000 0.198 156 N C -0.299 175.331 175.510 0.201 0.000 1.156 156 N CA -0.214 52.928 53.050 0.154 0.000 0.839 156 N CB -0.225 38.317 38.487 0.092 0.000 0.989 156 N HN 0.127 nan 8.380 nan 0.000 0.468 157 W N 0.052 121.378 121.300 0.043 0.000 2.086 157 W HA 0.403 4.296 4.660 -1.278 0.000 0.355 157 W C 1.132 177.650 176.519 -0.002 0.000 1.313 157 W CA -0.692 56.676 57.345 0.040 0.000 1.358 157 W CB 0.748 30.287 29.460 0.132 0.000 1.166 157 W HN -0.106 nan 8.180 nan 0.000 0.630 158 S N 0.381 116.166 115.700 0.142 0.000 2.733 158 S HA 0.228 3.927 4.470 -1.285 0.000 0.247 158 S C -0.318 174.264 174.600 -0.031 0.000 1.043 158 S CA -0.304 57.917 58.200 0.034 0.000 1.066 158 S CB -0.046 63.135 63.200 -0.033 0.000 1.045 158 S HN 0.042 nan 8.310 nan 0.000 0.586 159 L N 2.408 123.614 121.223 -0.029 0.000 2.360 159 L HA 0.417 3.986 4.340 -1.285 0.000 0.271 159 L C 0.592 177.385 176.870 -0.129 0.000 1.057 159 L CA -0.278 54.390 54.840 -0.287 0.000 0.803 159 L CB 0.510 42.329 42.059 -0.401 0.000 1.207 159 L HN 0.106 nan 8.230 nan 0.000 0.445 160 N N 3.336 121.976 118.700 -0.100 0.000 2.807 160 N HA 0.324 4.293 4.740 -1.285 0.000 0.259 160 N C -0.914 174.664 175.510 0.112 0.000 1.149 160 N CA -0.183 52.903 53.050 0.060 0.000 1.042 160 N CB 0.069 38.642 38.487 0.144 0.000 1.367 160 N HN 0.532 nan 8.380 nan 0.000 0.516 161 I N -1.018 119.561 120.570 0.016 0.000 2.892 161 I HA 0.505 3.904 4.170 -1.285 0.000 0.306 161 I C -0.596 175.462 176.117 -0.100 0.000 1.078 161 I CA -1.283 60.029 61.300 0.019 0.000 1.032 161 I CB 1.551 39.570 38.000 0.032 0.000 1.229 161 I HN 0.032 nan 8.210 nan 0.000 0.435 162 N N 2.973 121.620 118.700 -0.088 0.000 2.518 162 N HA 0.298 4.267 4.740 -1.285 0.000 0.266 162 N C -1.011 174.306 175.510 -0.322 0.000 1.196 162 N CA -0.176 52.776 53.050 -0.164 0.000 0.947 162 N CB 0.992 39.433 38.487 -0.077 0.000 1.098 162 N HN 0.533 nan 8.380 nan 0.000 0.450 163 K N 1.735 121.858 120.400 -0.463 0.000 2.541 163 K HA 0.541 4.090 4.320 -1.285 0.000 0.250 163 K C -0.497 175.786 176.600 -0.529 0.000 0.950 163 K CA -0.456 55.359 56.287 -0.787 0.000 0.805 163 K CB 1.662 33.307 32.500 -1.424 0.000 1.166 163 K HN 0.569 nan 8.250 nan 0.000 0.430 164 I N -1.109 119.242 120.570 -0.365 0.000 3.174 164 I HA 0.559 3.958 4.170 -1.285 0.000 0.313 164 I C -0.720 175.348 176.117 -0.081 0.000 1.155 164 I CA -1.250 59.893 61.300 -0.261 0.000 0.977 164 I CB 2.066 39.895 38.000 -0.285 0.000 1.248 164 I HN 0.497 nan 8.210 nan 0.000 0.453 165 N N 1.815 120.496 118.700 -0.032 0.000 2.448 165 N HA 0.397 4.366 4.740 -1.285 0.000 0.274 165 N C 0.301 175.859 175.510 0.080 0.000 1.239 165 N CA -0.844 52.232 53.050 0.044 0.000 0.982 165 N CB 0.924 39.439 38.487 0.046 0.000 1.199 165 N HN 0.799 nan 8.380 nan 0.000 0.576 166 L N -0.786 120.478 121.223 0.069 0.000 2.056 166 L HA -0.148 3.421 4.340 -1.285 0.000 0.207 166 L C 2.429 179.353 176.870 0.090 0.000 1.078 166 L CA 1.494 56.374 54.840 0.067 0.000 0.749 166 L CB -0.653 41.430 42.059 0.040 0.000 0.901 166 L HN 0.818 nan 8.230 nan 0.000 0.433 167 S N -1.482 114.274 115.700 0.093 0.000 2.356 167 S HA -0.291 3.408 4.470 -1.285 0.000 0.223 167 S C 2.076 176.762 174.600 0.144 0.000 1.032 167 S CA 1.140 59.398 58.200 0.095 0.000 1.005 167 S CB -0.804 62.441 63.200 0.074 0.000 0.867 167 S HN 0.466 nan 8.310 nan 0.000 0.449 168 H N 2.335 121.460 119.070 0.091 0.000 2.422 168 H HA 0.007 3.768 4.556 -1.325 0.000 0.298 168 H C 2.196 177.652 175.328 0.214 0.000 1.098 168 H CA 1.677 57.821 56.048 0.159 0.000 1.315 168 H CB -0.653 29.164 29.762 0.092 0.000 1.382 168 H HN 0.541 nan 8.280 nan 0.000 0.523 169 A N 1.012 124.007 122.820 0.292 0.000 1.873 169 A HA -0.145 3.404 4.320 -1.285 0.000 0.215 169 A C 2.379 180.080 177.584 0.196 0.000 1.186 169 A CA 1.346 53.527 52.037 0.241 0.000 0.616 169 A CB -0.474 18.593 19.000 0.112 0.000 0.823 169 A HN 0.567 nan 8.150 nan 0.000 0.442 170 E N 0.270 120.545 120.200 0.125 0.000 2.136 170 E HA -0.232 3.347 4.350 -1.285 0.000 0.202 170 E C 2.199 178.831 176.600 0.055 0.000 1.019 170 E CA 1.928 58.378 56.400 0.083 0.000 0.819 170 E CB -0.219 29.514 29.700 0.055 0.000 0.739 170 E HN 0.796 nan 8.360 nan 0.000 0.458 171 S N -0.746 114.964 115.700 0.017 0.000 2.524 171 S HA 0.005 3.704 4.470 -1.285 0.000 0.216 171 S C 1.251 175.692 174.600 -0.266 0.000 0.987 171 S CA 0.099 58.224 58.200 -0.125 0.000 0.909 171 S CB 0.114 63.205 63.200 -0.183 0.000 0.781 171 S HN 0.288 nan 8.310 nan 0.000 0.521 172 H N 0.242 119.266 119.070 -0.078 0.000 2.592 172 H HA 0.341 4.108 4.556 -1.316 0.000 0.279 172 H C 1.032 176.382 175.328 0.036 0.000 1.089 172 H CA -0.290 55.714 56.048 -0.074 0.000 1.150 172 H CB 0.451 30.152 29.762 -0.101 0.000 1.575 172 H HN 0.240 nan 8.280 nan 0.000 0.547 173 L N 2.257 123.606 121.223 0.210 0.000 2.263 173 L HA -0.180 3.389 4.340 -1.285 0.000 0.216 173 L C 1.824 178.813 176.870 0.198 0.000 1.111 173 L CA 1.704 56.728 54.840 0.306 0.000 0.773 173 L CB -0.279 41.897 42.059 0.195 0.000 0.906 173 L HN 0.387 nan 8.230 nan 0.000 0.439 174 D N -1.614 118.799 120.400 0.022 0.000 2.339 174 D HA -0.131 3.738 4.640 -1.285 0.000 0.217 174 D C 1.122 177.340 176.300 -0.137 0.000 1.050 174 D CA 0.429 54.422 54.000 -0.012 0.000 0.856 174 D CB -0.173 40.612 40.800 -0.025 0.000 0.922 174 D HN 0.584 nan 8.370 nan 0.000 0.518 175 E N 0.274 120.230 120.200 -0.407 0.000 2.482 175 E HA -0.008 3.571 4.350 -1.285 0.000 0.196 175 E C -0.244 175.927 176.600 -0.715 0.000 1.047 175 E CA 0.182 56.183 56.400 -0.666 0.000 0.869 175 E CB -0.231 28.995 29.700 -0.789 0.000 0.836 175 E HN 0.229 nan 8.360 nan 0.000 0.520 176 F N 1.655 121.667 119.950 0.103 0.000 2.443 176 F HA 0.238 4.794 4.527 0.048 0.000 0.335 176 F C 1.095 176.973 175.800 0.129 0.000 1.104 176 F CA -1.192 56.892 58.000 0.140 0.000 1.013 176 F CB 1.243 40.303 39.000 0.100 0.000 1.136 176 F HN -0.236 nan 8.300 nan 0.000 0.470 177 D N 2.023 122.621 120.400 0.330 0.000 2.301 177 D HA 0.151 4.020 4.640 -1.285 0.000 0.206 177 D C 0.335 176.648 176.300 0.021 0.000 0.979 177 D CA 1.208 55.300 54.000 0.153 0.000 0.874 177 D CB 0.853 41.843 40.800 0.315 0.000 0.968 177 D HN 0.275 nan 8.370 nan 0.000 0.510 178 I N 1.098 121.688 120.570 0.034 0.000 2.569 178 I HA 0.295 3.694 4.170 -1.285 0.000 0.290 178 I C -0.771 175.361 176.117 0.025 0.000 1.088 178 I CA -0.652 60.626 61.300 -0.037 0.000 1.047 178 I CB 2.886 40.763 38.000 -0.205 0.000 1.237 178 I HN -0.317 nan 8.210 nan 0.000 0.421 179 I N 6.599 127.184 120.570 0.026 0.000 2.378 179 I HA 0.490 3.889 4.170 -1.285 0.000 0.291 179 I C -0.715 175.410 176.117 0.014 0.000 0.992 179 I CA -0.561 60.736 61.300 -0.005 0.000 1.154 179 I CB 1.673 39.679 38.000 0.009 0.000 1.315 179 I HN 0.353 nan 8.210 nan 0.000 0.448 180 I N 5.090 125.649 120.570 -0.019 0.000 2.390 180 I HA 0.254 3.653 4.170 -1.285 0.000 0.283 180 I C -0.295 175.782 176.117 -0.066 0.000 1.016 180 I CA -0.502 60.778 61.300 -0.032 0.000 1.151 180 I CB 1.295 39.250 38.000 -0.076 0.000 1.293 180 I HN 0.490 nan 8.210 nan 0.000 0.458 181 N N 3.827 122.495 118.700 -0.052 0.000 2.411 181 N HA 0.159 4.128 4.740 -1.285 0.000 0.259 181 N C 0.776 176.239 175.510 -0.077 0.000 1.103 181 N CA -0.073 52.945 53.050 -0.052 0.000 0.954 181 N CB 0.925 39.395 38.487 -0.029 0.000 1.085 181 N HN 0.690 nan 8.380 nan 0.000 0.485 182 T N -1.001 113.511 114.554 -0.069 0.000 3.085 182 T HA 0.195 3.774 4.350 -1.285 0.000 0.264 182 T C 0.124 174.799 174.700 -0.041 0.000 1.019 182 T CA -0.258 61.800 62.100 -0.069 0.000 0.910 182 T CB -0.288 68.542 68.868 -0.063 0.000 1.059 182 T HN 0.280 nan 8.240 nan 0.000 0.542 183 T N 4.606 119.139 114.554 -0.035 0.000 2.799 183 T HA 0.575 4.154 4.350 -1.285 0.000 0.286 183 T C -2.444 172.240 174.700 -0.028 0.000 0.973 183 T CA -0.970 61.113 62.100 -0.028 0.000 1.035 183 T CB 1.534 70.388 68.868 -0.024 0.000 0.932 183 T HN 0.195 nan 8.240 nan 0.000 0.469 195 I N 0.290 120.868 120.570 0.014 0.000 3.023 195 I HA 0.864 4.263 4.170 -1.285 0.000 0.312 195 I C 0.246 176.378 176.117 0.025 0.000 1.056 195 I CA -0.417 60.897 61.300 0.023 0.000 1.033 195 I CB 1.870 39.887 38.000 0.029 0.000 1.233 195 I HN 0.142 nan 8.210 nan 0.000 0.462 196 S N 2.879 118.596 115.700 0.028 0.000 2.474 196 S HA 0.381 4.081 4.470 -1.285 0.000 0.276 196 S C 0.320 174.941 174.600 0.035 0.000 1.227 196 S CA -0.645 57.571 58.200 0.027 0.000 1.050 196 S CB 0.004 63.218 63.200 0.023 0.000 0.939 196 S HN 0.615 nan 8.310 nan 0.000 0.490 197 L N 5.413 126.657 121.223 0.034 0.000 2.737 197 L HA 0.213 3.782 4.340 -1.285 0.000 0.236 197 L C 1.371 178.264 176.870 0.038 0.000 1.219 197 L CA -0.224 54.641 54.840 0.042 0.000 1.021 197 L CB -0.513 41.570 42.059 0.040 0.000 1.291 197 L HN 0.679 nan 8.230 nan 0.000 0.470 198 N N 0.600 119.318 118.700 0.030 0.000 2.457 198 N HA -0.015 3.954 4.740 -1.285 0.000 0.180 198 N C 1.212 176.734 175.510 0.020 0.000 1.050 198 N CA 0.623 53.686 53.050 0.022 0.000 0.906 198 N CB 0.323 38.818 38.487 0.014 0.000 0.968 198 N HN 0.389 nan 8.380 nan 0.000 0.445 199 R N 0.683 121.199 120.500 0.026 0.000 2.546 199 R HA 0.168 3.737 4.340 -1.285 0.000 0.320 199 R C -0.110 176.218 176.300 0.045 0.000 1.021 199 R CA -0.486 55.627 56.100 0.021 0.000 1.088 199 R CB -0.035 30.266 30.300 0.002 0.000 1.278 199 R HN 0.031 nan 8.270 nan 0.000 0.557 200 L N 2.401 123.660 121.223 0.059 0.000 2.638 200 L HA 0.124 3.693 4.340 -1.285 0.000 0.273 200 L C 0.282 177.204 176.870 0.087 0.000 1.147 200 L CA -0.108 54.781 54.840 0.081 0.000 0.941 200 L CB 0.066 42.167 42.059 0.071 0.000 1.251 200 L HN 0.154 nan 8.230 nan 0.000 0.479 201 A N 4.083 126.972 122.820 0.115 0.000 2.547 201 A HA 0.126 3.675 4.320 -1.285 0.000 0.233 201 A C 1.408 179.110 177.584 0.196 0.000 1.067 201 A CA 0.751 52.887 52.037 0.165 0.000 0.763 201 A CB 0.027 19.184 19.000 0.262 0.000 1.007 201 A HN 0.911 nan 8.150 nan 0.000 0.506 202 S N 0.342 116.162 115.700 0.200 0.000 2.402 202 S HA -0.134 3.565 4.470 -1.285 0.000 0.229 202 S C 1.697 176.408 174.600 0.186 0.000 1.021 202 S CA 1.457 59.748 58.200 0.152 0.000 0.974 202 S CB -0.369 62.891 63.200 0.101 0.000 0.800 202 S HN 0.982 nan 8.310 nan 0.000 0.484 203 H N 0.557 119.660 119.070 0.054 0.000 2.551 203 H HA 0.207 3.983 4.556 -1.300 0.000 0.266 203 H C 0.058 175.447 175.328 0.102 0.000 0.964 203 H CA 0.382 56.469 56.048 0.065 0.000 1.180 203 H CB -1.056 28.742 29.762 0.060 0.000 1.408 203 H HN 0.010 nan 8.280 nan 0.000 0.563 204 T N 3.494 117.849 114.554 -0.331 0.000 2.871 204 T HA 0.122 3.701 4.350 -1.285 0.000 0.296 204 T C 0.212 174.861 174.700 -0.085 0.000 0.998 204 T CA -0.223 61.675 62.100 -0.338 0.000 1.162 204 T CB 0.182 68.995 68.868 -0.091 0.000 0.947 204 T HN 0.244 nan 8.240 nan 0.000 0.536 205 L N 6.781 127.989 121.223 -0.025 0.000 2.319 205 L HA 0.441 4.010 4.340 -1.285 0.000 0.280 205 L C -0.599 176.308 176.870 0.061 0.000 1.099 205 L CA 0.011 54.886 54.840 0.058 0.000 0.828 205 L CB 0.634 42.766 42.059 0.121 0.000 1.150 205 L HN 0.367 nan 8.230 nan 0.000 0.442 206 V N 5.017 124.980 119.914 0.082 0.000 2.370 206 V HA 0.591 3.940 4.120 -1.285 0.000 0.283 206 V C 0.061 176.232 176.094 0.128 0.000 1.023 206 V CA -0.291 62.060 62.300 0.086 0.000 0.857 206 V CB 1.136 33.000 31.823 0.069 0.000 0.985 206 V HN 0.889 nan 8.190 nan 0.000 0.443 207 S N 3.485 119.265 115.700 0.134 0.000 2.542 207 S HA 0.626 4.325 4.470 -1.285 0.000 0.293 207 S C -1.474 173.177 174.600 0.085 0.000 1.089 207 S CA -0.620 57.698 58.200 0.197 0.000 0.961 207 S CB 1.898 65.334 63.200 0.394 0.000 1.062 207 S HN 0.815 nan 8.310 nan 0.000 0.483 208 D N 1.932 122.363 120.400 0.051 0.000 2.575 208 D HA 0.356 4.225 4.640 -1.285 0.000 0.236 208 D C 1.001 177.278 176.300 -0.039 0.000 1.075 208 D CA -0.593 53.395 54.000 -0.020 0.000 0.860 208 D CB 1.693 42.480 40.800 -0.021 0.000 1.475 208 D HN 0.641 nan 8.370 nan 0.000 0.474 209 I N 0.639 121.154 120.570 -0.091 0.000 3.684 209 I HA 0.133 3.532 4.170 -1.285 0.000 0.304 209 I C 0.638 176.783 176.117 0.047 0.000 1.278 209 I CA -0.238 61.024 61.300 -0.064 0.000 1.272 209 I CB 0.154 38.061 38.000 -0.156 0.000 1.029 209 I HN 0.034 nan 8.210 nan 0.000 0.458 210 V N 1.454 121.375 119.914 0.012 0.000 2.567 210 V HA 0.334 3.683 4.120 -1.285 0.000 0.289 210 V C 0.274 176.373 176.094 0.009 0.000 1.049 210 V CA -0.223 62.077 62.300 -0.001 0.000 0.969 210 V CB 1.168 32.943 31.823 -0.079 0.000 0.995 210 V HN 0.472 nan 8.190 nan 0.000 0.471 211 Y N 2.447 122.665 120.300 -0.135 0.000 2.610 211 Y HA 0.522 4.300 4.550 -1.286 0.000 0.254 211 Y C 0.354 176.199 175.900 -0.092 0.000 1.110 211 Y CA -0.420 57.550 58.100 -0.217 0.000 1.238 211 Y CB -0.200 38.127 38.460 -0.222 0.000 1.322 211 Y HN 0.613 nan 8.280 nan 0.000 0.547 212 N N 2.981 121.347 118.700 -0.555 0.000 2.524 212 N HA 0.447 4.416 4.740 -1.285 0.000 0.261 212 N C -2.945 172.446 175.510 -0.198 0.000 0.998 212 N CA -1.714 51.150 53.050 -0.309 0.000 0.915 212 N CB 1.289 39.554 38.487 -0.371 0.000 1.187 212 N HN -0.053 nan 8.380 nan 0.000 0.507 213 P HA 0.060 nan 4.420 nan 0.000 0.274 213 P C 0.111 177.419 177.300 0.013 0.000 1.237 213 P CA -0.192 62.894 63.100 -0.024 0.000 0.793 213 P CB 0.645 32.343 31.700 -0.002 0.000 0.977 214 Y N 0.633 120.919 120.300 -0.024 0.000 2.384 214 Y HA -0.095 3.685 4.550 -1.283 0.000 0.289 214 Y C 0.440 176.356 175.900 0.027 0.000 1.152 214 Y CA 1.546 59.657 58.100 0.018 0.000 1.258 214 Y CB 0.276 38.751 38.460 0.024 0.000 0.979 214 Y HN 0.256 nan 8.280 nan 0.000 0.549 215 K N -0.064 120.369 120.400 0.056 0.000 2.615 215 K HA 0.214 3.763 4.320 -1.285 0.000 0.249 215 K C -0.348 176.260 176.600 0.012 0.000 0.977 215 K CA -0.339 55.960 56.287 0.020 0.000 0.833 215 K CB 1.504 34.043 32.500 0.065 0.000 1.208 215 K HN -0.067 nan 8.250 nan 0.000 0.443 216 T N -0.420 114.129 114.554 -0.009 0.000 2.813 216 T HA 0.155 3.734 4.350 -1.285 0.000 0.297 216 T C -1.708 172.995 174.700 0.005 0.000 1.036 216 T CA -1.360 60.736 62.100 -0.007 0.000 1.044 216 T CB 0.640 69.498 68.868 -0.017 0.000 0.993 216 T HN 0.133 nan 8.240 nan 0.000 0.535 217 P HA -0.161 nan 4.420 nan 0.000 0.217 217 P C 1.675 178.984 177.300 0.015 0.000 1.162 217 P CA 0.951 64.057 63.100 0.010 0.000 0.901 217 P CB -0.090 31.613 31.700 0.006 0.000 0.793 218 I N -1.231 119.346 120.570 0.012 0.000 2.151 218 I HA -0.263 3.136 4.170 -1.285 0.000 0.243 218 I C 2.034 178.166 176.117 0.026 0.000 1.080 218 I CA 1.612 62.922 61.300 0.018 0.000 1.339 218 I CB -0.354 37.655 38.000 0.014 0.000 1.039 218 I HN -0.129 nan 8.210 nan 0.000 0.409 219 L N 0.348 121.586 121.223 0.026 0.000 2.046 219 L HA -0.253 3.316 4.340 -1.285 0.000 0.208 219 L C 2.594 179.488 176.870 0.041 0.000 1.077 219 L CA 1.035 55.897 54.840 0.036 0.000 0.747 219 L CB -0.769 41.308 42.059 0.029 0.000 0.896 219 L HN 0.303 nan 8.230 nan 0.000 0.432 220 I N 0.230 120.821 120.570 0.035 0.000 2.091 220 I HA -0.338 3.062 4.170 -1.285 0.000 0.239 220 I C 2.563 178.701 176.117 0.036 0.000 1.061 220 I CA 1.807 63.129 61.300 0.037 0.000 1.317 220 I CB -0.962 37.057 38.000 0.031 0.000 1.031 220 I HN 0.441 nan 8.210 nan 0.000 0.401 221 E N 0.767 120.985 120.200 0.031 0.000 2.047 221 E HA -0.172 3.407 4.350 -1.285 0.000 0.191 221 E C 2.300 178.921 176.600 0.036 0.000 0.987 221 E CA 1.211 57.630 56.400 0.031 0.000 0.799 221 E CB 0.034 29.750 29.700 0.027 0.000 0.752 221 E HN 0.422 nan 8.360 nan 0.000 0.449 222 A N 1.254 124.098 122.820 0.040 0.000 1.958 222 A HA -0.289 3.260 4.320 -1.285 0.000 0.221 222 A C 2.019 179.632 177.584 0.049 0.000 1.178 222 A CA 1.956 54.021 52.037 0.046 0.000 0.642 222 A CB -0.593 18.437 19.000 0.050 0.000 0.816 222 A HN 0.417 nan 8.150 nan 0.000 0.453 223 E N -0.567 119.663 120.200 0.049 0.000 2.072 223 E HA -0.204 3.375 4.350 -1.285 0.000 0.190 223 E C 2.254 178.880 176.600 0.044 0.000 0.982 223 E CA 1.063 57.494 56.400 0.051 0.000 0.803 223 E CB -0.129 29.605 29.700 0.055 0.000 0.755 223 E HN 0.812 nan 8.360 nan 0.000 0.453 224 Q N 0.326 120.149 119.800 0.039 0.000 2.030 224 Q HA -0.171 3.398 4.340 -1.285 0.000 0.204 224 Q C 2.054 178.074 176.000 0.033 0.000 0.986 224 Q CA 1.360 57.183 55.803 0.033 0.000 0.843 224 Q CB -0.382 28.373 28.738 0.029 0.000 0.904 224 Q HN 0.181 nan 8.270 nan 0.000 0.420 225 R N 0.258 120.779 120.500 0.035 0.000 2.438 225 R HA -0.100 3.470 4.340 -1.285 0.000 0.227 225 R C 1.034 177.358 176.300 0.041 0.000 1.153 225 R CA 0.622 56.744 56.100 0.037 0.000 1.059 225 R CB -0.623 29.701 30.300 0.040 0.000 0.831 225 R HN 0.531 nan 8.270 nan 0.000 0.487 226 G N 1.185 110.009 108.800 0.041 0.000 2.176 226 G HA2 -0.278 2.911 3.960 -1.285 0.000 0.252 226 G HA3 -0.278 2.911 3.960 -1.285 0.000 0.252 226 G C -0.257 174.673 174.900 0.050 0.000 1.024 226 G CA -0.067 45.058 45.100 0.043 0.000 0.755 226 G HN 0.396 nan 8.290 nan 0.000 0.507 227 N N 0.965 119.696 118.700 0.053 0.000 2.508 227 N HA 0.423 4.392 4.740 -1.285 0.000 0.285 227 N C -2.418 173.127 175.510 0.060 0.000 1.144 227 N CA -1.190 51.894 53.050 0.057 0.000 0.978 227 N CB 1.442 39.962 38.487 0.056 0.000 1.180 227 N HN 0.088 nan 8.380 nan 0.000 0.484 228 P HA 0.168 nan 4.420 nan 0.000 0.271 228 P C -0.483 176.869 177.300 0.088 0.000 1.216 228 P CA 0.022 63.162 63.100 0.068 0.000 0.771 228 P CB 0.505 32.239 31.700 0.056 0.000 0.864 229 I N 0.249 120.884 120.570 0.108 0.000 2.910 229 I HA 0.740 4.139 4.170 -1.285 0.000 0.310 229 I C -1.403 174.850 176.117 0.227 0.000 1.043 229 I CA -1.336 60.046 61.300 0.137 0.000 1.053 229 I CB 2.478 40.538 38.000 0.101 0.000 1.242 229 I HN 0.191 nan 8.210 nan 0.000 0.452 230 Y N 3.945 124.271 120.300 0.043 0.000 2.275 230 Y HA 0.336 4.114 4.550 -1.287 0.000 0.319 230 Y C -1.122 174.802 175.900 0.039 0.000 1.204 230 Y CA -1.131 56.994 58.100 0.041 0.000 1.136 230 Y CB 0.706 39.206 38.460 0.066 0.000 1.228 230 Y HN 0.929 nan 8.280 nan 0.000 0.413 231 N N 1.759 120.319 118.700 -0.234 0.000 2.443 231 N HA 0.449 4.418 4.740 -1.285 0.000 0.294 231 N C 0.934 176.232 175.510 -0.353 0.000 1.289 231 N CA -0.063 52.828 53.050 -0.264 0.000 0.966 231 N CB 0.398 38.698 38.487 -0.311 0.000 1.122 231 N HN 0.675 nan 8.380 nan 0.000 0.569 232 G N -1.431 107.300 108.800 -0.115 0.000 3.141 232 G HA2 0.044 3.233 3.960 -1.285 0.000 0.218 232 G HA3 0.044 3.233 3.960 -1.285 0.000 0.218 232 G C 0.967 175.759 174.900 -0.180 0.000 1.170 232 G CA -0.156 44.945 45.100 0.002 0.000 0.769 232 G HN 0.432 nan 8.290 nan 0.000 0.546 233 L N 0.775 121.782 121.223 -0.361 0.000 1.990 233 L HA -0.086 3.483 4.340 -1.285 0.000 0.213 233 L C 2.049 178.757 176.870 -0.269 0.000 1.072 233 L CA 2.142 56.658 54.840 -0.540 0.000 0.755 233 L CB -0.333 41.564 42.059 -0.269 0.000 0.889 233 L HN 0.083 nan 8.230 nan 0.000 0.432 234 D N -1.127 119.168 120.400 -0.175 0.000 2.144 234 D HA -0.226 3.643 4.640 -1.285 0.000 0.199 234 D C 2.267 178.620 176.300 0.088 0.000 0.984 234 D CA 1.399 55.406 54.000 0.010 0.000 0.834 234 D CB -0.167 40.659 40.800 0.043 0.000 0.955 234 D HN 0.375 nan 8.370 nan 0.000 0.465 235 M N -0.635 118.988 119.600 0.039 0.000 2.089 235 M HA -0.247 3.462 4.480 -1.285 0.000 0.257 235 M C 1.976 178.333 176.300 0.094 0.000 1.071 235 M CA 1.465 56.843 55.300 0.131 0.000 1.096 235 M CB -0.165 32.572 32.600 0.227 0.000 1.330 235 M HN 0.065 nan 8.290 nan 0.000 0.403 236 F N 0.248 120.127 119.950 -0.119 0.000 2.186 236 F HA -0.156 3.599 4.527 -1.286 0.000 0.299 236 F C 2.027 177.756 175.800 -0.118 0.000 1.090 236 F CA 1.675 59.599 58.000 -0.126 0.000 1.307 236 F CB -0.437 38.385 39.000 -0.296 0.000 1.019 236 F HN 0.120 nan 8.300 nan 0.000 0.489 237 V N -1.806 118.000 119.914 -0.180 0.000 2.379 237 V HA -0.201 3.148 4.120 -1.285 0.000 0.245 237 V C 2.080 177.950 176.094 -0.373 0.000 1.044 237 V CA 2.282 64.378 62.300 -0.340 0.000 1.036 237 V CB -1.348 30.325 31.823 -0.251 0.000 0.664 237 V HN 0.362 nan 8.190 nan 0.000 0.453 238 H N 1.275 120.230 119.070 -0.191 0.000 2.470 238 H HA -0.021 3.766 4.556 -1.283 0.000 0.289 238 H C 2.327 177.563 175.328 -0.154 0.000 1.033 238 H CA 1.668 57.626 56.048 -0.149 0.000 1.331 238 H CB 0.036 29.741 29.762 -0.094 0.000 1.414 238 H HN 0.708 nan 8.280 nan 0.000 0.545 239 Q N -0.625 119.139 119.800 -0.060 0.000 2.230 239 Q HA 0.004 3.573 4.340 -1.285 0.000 0.202 239 Q C 2.212 178.109 176.000 -0.171 0.000 0.963 239 Q CA 1.545 57.294 55.803 -0.090 0.000 0.866 239 Q CB -0.427 28.278 28.738 -0.054 0.000 0.931 239 Q HN 0.339 nan 8.270 nan 0.000 0.452 240 G N 0.279 108.925 108.800 -0.258 0.000 2.459 240 G HA2 0.096 3.285 3.960 -1.285 0.000 0.213 240 G HA3 0.096 3.285 3.960 -1.285 0.000 0.213 240 G C 1.536 176.322 174.900 -0.190 0.000 1.155 240 G CA 0.297 45.285 45.100 -0.187 0.000 0.811 240 G HN 0.505 nan 8.290 nan 0.000 0.534 241 A N 0.942 123.594 122.820 -0.280 0.000 1.933 241 A HA -0.003 3.546 4.320 -1.285 0.000 0.218 241 A C 2.192 179.715 177.584 -0.100 0.000 1.175 241 A CA 1.777 53.691 52.037 -0.204 0.000 0.628 241 A CB -0.235 18.610 19.000 -0.259 0.000 0.814 241 A HN 0.272 nan 8.150 nan 0.000 0.444 242 E N 0.246 120.362 120.200 -0.141 0.000 2.072 242 E HA -0.089 3.490 4.350 -1.285 0.000 0.190 242 E C 2.354 178.754 176.600 -0.333 0.000 0.982 242 E CA 1.238 57.536 56.400 -0.171 0.000 0.803 242 E CB -0.479 29.149 29.700 -0.120 0.000 0.755 242 E HN 0.580 nan 8.360 nan 0.000 0.453 243 S N 1.116 116.545 115.700 -0.452 0.000 2.374 243 S HA -0.183 3.516 4.470 -1.285 0.000 0.227 243 S C 1.703 175.623 174.600 -1.134 0.000 1.037 243 S CA 1.310 58.927 58.200 -0.971 0.000 1.024 243 S CB -0.437 62.086 63.200 -1.128 0.000 0.861 243 S HN 0.310 nan 8.310 nan 0.000 0.456 244 F N 2.370 121.935 119.950 -0.642 0.000 2.146 244 F HA -0.037 3.719 4.527 -1.286 0.000 0.298 244 F C 1.994 177.682 175.800 -0.186 0.000 1.096 244 F CA 1.261 59.098 58.000 -0.272 0.000 1.275 244 F CB -0.314 38.652 39.000 -0.057 0.000 1.008 244 F HN -0.005 nan 8.300 nan 0.000 0.480 245 K N 0.619 120.850 120.400 -0.281 0.000 2.044 245 K HA -0.223 3.326 4.320 -1.285 0.000 0.210 245 K C 2.074 178.472 176.600 -0.336 0.000 1.049 245 K CA 2.391 58.506 56.287 -0.288 0.000 0.927 245 K CB -0.494 31.906 32.500 -0.167 0.000 0.713 245 K HN 0.368 nan 8.250 nan 0.000 0.443 246 I N -0.354 119.967 120.570 -0.415 0.000 2.127 246 I HA -0.300 3.099 4.170 -1.285 0.000 0.241 246 I C 2.222 178.202 176.117 -0.228 0.000 1.075 246 I CA 1.255 62.293 61.300 -0.436 0.000 1.334 246 I CB -0.449 37.118 38.000 -0.722 0.000 1.040 246 I HN 0.326 nan 8.210 nan 0.000 0.405 247 W N 1.071 122.217 121.300 -0.258 0.000 2.363 247 W HA -0.132 3.759 4.660 -1.283 0.000 0.296 247 W C 2.661 179.088 176.519 -0.153 0.000 1.212 247 W CA 1.989 59.249 57.345 -0.142 0.000 1.260 247 W CB -1.252 28.134 29.460 -0.123 0.000 1.131 247 W HN 0.338 nan 8.180 nan 0.000 0.530 248 T N -4.516 109.960 114.554 -0.129 0.000 2.975 248 T HA 0.151 3.730 4.350 -1.285 0.000 0.261 248 T C 0.584 175.163 174.700 -0.201 0.000 0.984 248 T CA 0.466 62.445 62.100 -0.201 0.000 0.911 248 T CB -0.435 68.091 68.868 -0.569 0.000 1.127 248 T HN 0.257 nan 8.240 nan 0.000 0.514 249 N N 0.842 119.415 118.700 -0.213 0.000 2.800 249 N HA -0.129 3.840 4.740 -1.285 0.000 0.250 249 N C -0.529 174.918 175.510 -0.106 0.000 1.078 249 N CA 0.433 53.403 53.050 -0.132 0.000 0.804 249 N CB -1.756 36.690 38.487 -0.068 0.000 1.135 249 N HN 0.463 nan 8.380 nan 0.000 0.565 250 L N 0.021 121.146 121.223 -0.164 0.000 2.304 250 L HA 0.533 4.102 4.340 -1.285 0.000 0.268 250 L C 0.360 177.294 176.870 0.106 0.000 1.010 250 L CA -0.801 54.034 54.840 -0.008 0.000 0.813 250 L CB 1.303 43.411 42.059 0.081 0.000 1.315 250 L HN -0.064 nan 8.230 nan 0.000 0.445 251 E N 2.332 122.638 120.200 0.177 0.000 2.146 251 E HA 0.299 3.878 4.350 -1.285 0.000 0.282 251 E C -2.358 174.370 176.600 0.213 0.000 0.989 251 E CA -1.732 54.764 56.400 0.160 0.000 0.799 251 E CB 1.069 30.815 29.700 0.076 0.000 1.088 251 E HN 0.140 nan 8.360 nan 0.000 0.397 252 P HA 0.104 nan 4.420 nan 0.000 0.274 252 P C -0.719 176.508 177.300 -0.122 0.000 1.231 252 P CA -0.369 62.691 63.100 -0.066 0.000 0.790 252 P CB 0.806 32.439 31.700 -0.111 0.000 0.951 253 D N 1.785 122.066 120.400 -0.197 0.000 2.467 253 D HA 0.138 4.007 4.640 -1.285 0.000 0.220 253 D C 0.995 177.173 176.300 -0.203 0.000 1.103 253 D CA -0.535 53.375 54.000 -0.151 0.000 0.886 253 D CB -0.073 40.652 40.800 -0.124 0.000 1.025 253 D HN -0.027 nan 8.370 nan 0.000 0.514 254 I N 3.568 124.022 120.570 -0.193 0.000 2.286 254 I HA -0.177 3.222 4.170 -1.285 0.000 0.248 254 I C 2.309 178.313 176.117 -0.189 0.000 1.115 254 I CA 1.182 62.331 61.300 -0.251 0.000 1.392 254 I CB -0.191 37.663 38.000 -0.243 0.000 1.065 254 I HN 0.376 nan 8.210 nan 0.000 0.418 255 K N 0.277 120.603 120.400 -0.123 0.000 2.103 255 K HA -0.053 3.496 4.320 -1.285 0.000 0.204 255 K C 2.177 178.722 176.600 -0.092 0.000 1.052 255 K CA 1.240 57.477 56.287 -0.084 0.000 0.945 255 K CB -0.157 32.311 32.500 -0.054 0.000 0.722 255 K HN 0.287 nan 8.250 nan 0.000 0.443 256 A N 0.585 123.338 122.820 -0.111 0.000 1.930 256 A HA -0.130 3.419 4.320 -1.285 0.000 0.217 256 A C 2.079 179.579 177.584 -0.140 0.000 1.175 256 A CA 1.483 53.453 52.037 -0.112 0.000 0.627 256 A CB -0.403 18.525 19.000 -0.119 0.000 0.815 256 A HN 0.284 nan 8.150 nan 0.000 0.443 257 M N -0.986 118.494 119.600 -0.200 0.000 2.123 257 M HA -0.100 3.609 4.480 -1.285 0.000 0.263 257 M C 2.314 178.518 176.300 -0.160 0.000 1.069 257 M CA 1.910 57.065 55.300 -0.242 0.000 1.133 257 M CB -0.269 32.114 32.600 -0.362 0.000 1.356 257 M HN 0.421 nan 8.290 nan 0.000 0.415 258 K N 0.382 120.697 120.400 -0.141 0.000 2.057 258 K HA -0.146 3.403 4.320 -1.285 0.000 0.206 258 K C 1.617 178.191 176.600 -0.043 0.000 1.050 258 K CA 1.360 57.602 56.287 -0.076 0.000 0.935 258 K CB 0.020 32.482 32.500 -0.063 0.000 0.715 258 K HN 0.236 nan 8.250 nan 0.000 0.439 259 N N 1.158 119.828 118.700 -0.050 0.000 2.149 259 N HA -0.186 3.783 4.740 -1.285 0.000 0.188 259 N C 1.721 177.214 175.510 -0.029 0.000 1.019 259 N CA 1.014 54.045 53.050 -0.032 0.000 0.857 259 N CB -0.198 38.269 38.487 -0.033 0.000 0.997 259 N HN 0.218 nan 8.380 nan 0.000 0.426 260 I N 0.707 121.254 120.570 -0.040 0.000 2.500 260 I HA -0.149 3.250 4.170 -1.285 0.000 0.252 260 I C 1.971 178.082 176.117 -0.011 0.000 1.142 260 I CA 0.388 61.671 61.300 -0.028 0.000 1.451 260 I CB -0.047 37.930 38.000 -0.039 0.000 1.093 260 I HN -0.016 nan 8.210 nan 0.000 0.430 261 V N -1.107 118.806 119.914 -0.002 0.000 2.307 261 V HA -0.211 3.138 4.120 -1.285 0.000 0.245 261 V C 2.395 178.501 176.094 0.019 0.000 1.045 261 V CA 1.809 64.124 62.300 0.026 0.000 1.024 261 V CB -1.250 30.613 31.823 0.067 0.000 0.651 261 V HN 0.336 nan 8.190 nan 0.000 0.449 262 I N 0.188 120.768 120.570 0.016 0.000 2.145 262 I HA -0.280 3.119 4.170 -1.285 0.000 0.244 262 I C 3.050 179.158 176.117 -0.014 0.000 1.075 262 I CA 2.001 63.306 61.300 0.009 0.000 1.332 262 I CB -0.445 37.559 38.000 0.007 0.000 1.033 262 I HN 0.354 nan 8.210 nan 0.000 0.410 263 Q N 0.282 120.073 119.800 -0.014 0.000 2.167 263 Q HA -0.237 3.332 4.340 -1.285 0.000 0.202 263 Q C 2.132 178.119 176.000 -0.021 0.000 0.970 263 Q CA 1.406 57.197 55.803 -0.020 0.000 0.855 263 Q CB -0.259 28.468 28.738 -0.018 0.000 0.911 263 Q HN 0.427 nan 8.270 nan 0.000 0.438 264 K N 1.040 121.432 120.400 -0.013 0.000 2.031 264 K HA -0.045 3.504 4.320 -1.285 0.000 0.205 264 K C 2.073 178.660 176.600 -0.022 0.000 1.049 264 K CA 0.792 57.071 56.287 -0.014 0.000 0.939 264 K CB -0.369 32.129 32.500 -0.004 0.000 0.717 264 K HN 0.088 nan 8.250 nan 0.000 0.438 265 L N 1.033 122.248 121.223 -0.013 0.000 2.043 265 L HA -0.164 3.405 4.340 -1.285 0.000 0.212 265 L C 0.533 177.373 176.870 -0.049 0.000 1.075 265 L CA 0.996 55.826 54.840 -0.016 0.000 0.752 265 L CB -0.632 41.439 42.059 0.021 0.000 0.891 265 L HN 0.137 nan 8.230 nan 0.000 0.432 266 K N 1.940 122.305 120.400 -0.059 0.000 2.363 266 K HA 0.437 3.986 4.320 -1.285 0.000 0.289 266 K C 0.352 176.923 176.600 -0.048 0.000 1.063 266 K CA 0.697 56.945 56.287 -0.065 0.000 0.967 266 K CB 0.258 32.718 32.500 -0.067 0.000 0.987 266 K HN 0.287 nan 8.250 nan 0.000 0.473 267 G N 0.000 108.771 108.800 -0.048 0.000 5.446 267 G HA2 0.000 3.189 3.960 -1.285 0.000 0.244 267 G HA3 0.000 3.189 3.960 -1.285 0.000 0.244 267 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 267 G HN 0.000 nan 8.290 nan 0.000 0.925