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 3doc_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAVRVAINGF GRIGRNILRA IVESGRTDIQ VVAINDLGPV ETNAHLLRYD DATA SEQUENCE SVHGRFPKEV EVAGDTIDVG YGPIKVHAVR NPAELPWKEE NVDIALECTG DATA SEQUENCE IFTSRDKAAL HLEAGAKRVI VSAPADGADL TVVYGVNNDK LTKDHLVISN DATA SEQUENCE ASCTTNCLAP VAQVLNDTIG IEKGFMTTIH SYTGDQPTLD TMHKDLYRAR DATA SEQUENCE AAALSMIPTS TGAAKAVGLV LPELKGKLDG VAIRVPTPNV SVVDLTFIAK DATA SEQUENCE RETTVEEVNN AIREAANGRL KGILGYTDEK LVSHDFNHDS HSSVFHTDQT DATA SEQUENCE KVMDGTMVRI LSWYDNEWGF SSRMSDTAVA LGKLI 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 0.000 176.273 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 A N 1.227 124.016 122.820 -0.052 0.000 2.359 2 A HA 0.748 5.281 4.320 0.355 0.000 0.303 2 A C -0.876 176.667 177.584 -0.068 0.000 1.066 2 A CA -0.694 51.301 52.037 -0.069 0.000 0.730 2 A CB 1.947 20.896 19.000 -0.086 0.000 1.211 2 A HN 0.718 nan 8.150 nan 0.000 0.439 3 V N 3.488 123.358 119.914 -0.073 0.000 2.585 3 V HA 0.261 4.594 4.120 0.355 0.000 0.296 3 V C 0.357 176.400 176.094 -0.085 0.000 1.035 3 V CA 0.079 62.335 62.300 -0.073 0.000 1.084 3 V CB 0.314 32.093 31.823 -0.072 0.000 0.953 3 V HN 0.848 nan 8.190 nan 0.000 0.483 4 R N 5.478 125.927 120.500 -0.084 0.000 2.202 4 R HA 0.552 5.105 4.340 0.355 0.000 0.334 4 R C -0.571 175.648 176.300 -0.134 0.000 1.036 4 R CA -0.354 55.690 56.100 -0.094 0.000 0.878 4 R CB 1.383 31.637 30.300 -0.077 0.000 1.067 4 R HN 0.743 nan 8.270 nan 0.000 0.457 5 V N -0.416 119.415 119.914 -0.138 0.000 2.715 5 V HA 0.922 5.255 4.120 0.355 0.000 0.310 5 V C -0.320 175.639 176.094 -0.225 0.000 1.054 5 V CA -1.052 61.138 62.300 -0.183 0.000 0.928 5 V CB 1.910 33.648 31.823 -0.141 0.000 1.007 5 V HN 0.772 nan 8.190 nan 0.000 0.437 6 A N 4.671 127.281 122.820 -0.349 0.000 2.330 6 A HA 0.869 5.402 4.320 0.355 0.000 0.327 6 A C -0.509 176.964 177.584 -0.185 0.000 1.155 6 A CA -0.763 51.053 52.037 -0.369 0.000 0.803 6 A CB 0.857 19.325 19.000 -0.888 0.000 1.208 6 A HN 0.932 nan 8.150 nan 0.000 0.477 7 I N 2.533 123.087 120.570 -0.028 0.000 2.297 7 I HA 0.162 4.545 4.170 0.355 0.000 0.291 7 I C -0.074 176.143 176.117 0.166 0.000 1.033 7 I CA -0.293 61.057 61.300 0.084 0.000 1.253 7 I CB 1.021 39.139 38.000 0.197 0.000 1.396 7 I HN 0.654 nan 8.210 nan 0.000 0.476 8 N N 5.234 124.037 118.700 0.172 0.000 2.457 8 N HA 0.576 5.529 4.740 0.355 0.000 0.250 8 N C -0.270 175.412 175.510 0.288 0.000 0.982 8 N CA 0.105 53.326 53.050 0.285 0.000 0.941 8 N CB 1.179 39.886 38.487 0.367 0.000 1.120 8 N HN 0.802 nan 8.380 nan 0.000 0.505 9 G N 2.974 111.949 108.800 0.292 0.000 3.251 9 G HA2 -0.190 3.983 3.960 0.355 0.000 0.680 9 G HA3 -0.190 3.983 3.960 0.355 0.000 0.680 9 G C -0.826 174.257 174.900 0.306 0.000 1.129 9 G CA -0.747 44.512 45.100 0.264 0.000 0.994 9 G HN 0.502 nan 8.290 nan 0.000 0.450 10 F N 3.984 124.001 119.950 0.111 0.000 2.883 10 F HA 0.558 5.299 4.527 0.357 0.000 0.312 10 F C 1.103 176.956 175.800 0.088 0.000 1.246 10 F CA -0.194 57.861 58.000 0.092 0.000 1.238 10 F CB -0.018 39.032 39.000 0.083 0.000 1.195 10 F HN 0.640 nan 8.300 nan 0.000 0.526 11 G N 0.949 109.772 108.800 0.038 0.000 2.714 11 G HA2 0.148 4.322 3.960 0.355 0.000 0.197 11 G HA3 0.148 4.322 3.960 0.355 0.000 0.197 11 G C 1.057 175.929 174.900 -0.045 0.000 1.449 11 G CA -0.331 44.776 45.100 0.012 0.000 1.065 11 G HN 0.111 nan 8.290 nan 0.000 0.575 12 R N -0.634 119.880 120.500 0.023 0.000 2.080 12 R HA -0.045 4.508 4.340 0.355 0.000 0.236 12 R C 2.419 178.747 176.300 0.047 0.000 1.137 12 R CA 0.933 57.062 56.100 0.048 0.000 0.943 12 R CB -1.015 29.340 30.300 0.092 0.000 0.846 12 R HN 0.411 nan 8.270 nan 0.000 0.431 13 I N -0.133 120.481 120.570 0.072 0.000 2.233 13 I HA -0.088 4.295 4.170 0.355 0.000 0.243 13 I C 2.415 178.562 176.117 0.051 0.000 1.093 13 I CA 1.411 62.772 61.300 0.102 0.000 1.380 13 I CB -1.759 36.345 38.000 0.173 0.000 1.067 13 I HN 0.210 nan 8.210 nan 0.000 0.413 14 G N 1.329 110.154 108.800 0.042 0.000 2.545 14 G HA2 -0.277 3.896 3.960 0.355 0.000 0.217 14 G HA3 -0.277 3.896 3.960 0.355 0.000 0.217 14 G C 1.851 176.687 174.900 -0.108 0.000 1.218 14 G CA 0.642 45.770 45.100 0.048 0.000 0.787 14 G HN 0.304 nan 8.290 nan 0.000 0.571 15 R N 0.071 120.297 120.500 -0.457 0.000 2.096 15 R HA -0.083 4.471 4.340 0.355 0.000 0.240 15 R C 2.305 178.519 176.300 -0.145 0.000 1.139 15 R CA 1.367 57.099 56.100 -0.613 0.000 0.952 15 R CB -0.427 29.461 30.300 -0.687 0.000 0.854 15 R HN 0.282 nan 8.270 nan 0.000 0.436 16 N N 0.687 119.357 118.700 -0.050 0.000 2.459 16 N HA -0.046 4.907 4.740 0.355 0.000 0.181 16 N C 1.738 177.216 175.510 -0.053 0.000 1.046 16 N CA 0.748 53.821 53.050 0.038 0.000 0.904 16 N CB 0.055 38.583 38.487 0.069 0.000 0.964 16 N HN 0.288 nan 8.380 nan 0.000 0.444 17 I N 0.234 120.777 120.570 -0.046 0.000 2.252 17 I HA -0.228 4.155 4.170 0.355 0.000 0.245 17 I C 2.178 178.280 176.117 -0.024 0.000 1.102 17 I CA 0.575 61.826 61.300 -0.082 0.000 1.385 17 I CB -0.050 37.928 38.000 -0.037 0.000 1.064 17 I HN 0.053 nan 8.210 nan 0.000 0.414 18 L N 1.124 122.397 121.223 0.082 0.000 2.056 18 L HA -0.185 4.368 4.340 0.355 0.000 0.207 18 L C 2.636 179.639 176.870 0.221 0.000 1.078 18 L CA 1.764 56.706 54.840 0.170 0.000 0.749 18 L CB -0.650 41.571 42.059 0.269 0.000 0.901 18 L HN 0.081 nan 8.230 nan 0.000 0.433 19 R N -0.504 120.159 120.500 0.271 0.000 2.081 19 R HA -0.140 4.413 4.340 0.355 0.000 0.235 19 R C 2.170 178.638 176.300 0.281 0.000 1.131 19 R CA 1.427 57.772 56.100 0.409 0.000 0.960 19 R CB -0.448 30.170 30.300 0.530 0.000 0.856 19 R HN 0.480 nan 8.270 nan 0.000 0.436 20 A N 0.860 123.696 122.820 0.027 0.000 1.933 20 A HA -0.137 4.396 4.320 0.355 0.000 0.218 20 A C 2.114 179.649 177.584 -0.082 0.000 1.175 20 A CA 1.435 53.336 52.037 -0.227 0.000 0.628 20 A CB -0.474 18.034 19.000 -0.820 0.000 0.814 20 A HN 0.387 nan 8.150 nan 0.000 0.444 21 I N -0.755 119.787 120.570 -0.047 0.000 2.142 21 I HA -0.216 4.167 4.170 0.355 0.000 0.240 21 I C 2.399 178.531 176.117 0.024 0.000 1.078 21 I CA 1.226 62.507 61.300 -0.032 0.000 1.343 21 I CB -0.438 37.550 38.000 -0.018 0.000 1.046 21 I HN 0.155 nan 8.210 nan 0.000 0.405 22 V N 0.693 120.670 119.914 0.105 0.000 2.252 22 V HA -0.332 4.001 4.120 0.355 0.000 0.249 22 V C 2.423 178.545 176.094 0.046 0.000 1.056 22 V CA 2.112 64.477 62.300 0.108 0.000 1.022 22 V CB -0.705 31.209 31.823 0.152 0.000 0.641 22 V HN 0.437 nan 8.190 nan 0.000 0.445 23 E N 0.458 120.696 120.200 0.063 0.000 2.085 23 E HA -0.218 4.345 4.350 0.355 0.000 0.194 23 E C 2.345 178.981 176.600 0.060 0.000 0.994 23 E CA 1.762 58.206 56.400 0.072 0.000 0.801 23 E CB -0.235 29.587 29.700 0.204 0.000 0.743 23 E HN 0.774 nan 8.360 nan 0.000 0.453 24 S N -0.935 114.792 115.700 0.044 0.000 2.453 24 S HA 0.004 4.688 4.470 0.355 0.000 0.231 24 S C 1.810 176.403 174.600 -0.011 0.000 1.005 24 S CA 0.847 59.050 58.200 0.006 0.000 0.949 24 S CB 0.155 63.330 63.200 -0.043 0.000 0.774 24 S HN 0.423 nan 8.310 nan 0.000 0.510 25 G N 2.348 111.143 108.800 -0.009 0.000 2.205 25 G HA2 -0.369 3.804 3.960 0.355 0.000 0.261 25 G HA3 -0.369 3.804 3.960 0.355 0.000 0.261 25 G C 0.228 175.104 174.900 -0.040 0.000 0.980 25 G CA 0.207 45.298 45.100 -0.016 0.000 0.632 25 G HN 1.031 nan 8.290 nan 0.000 0.533 26 R N -0.448 120.019 120.500 -0.056 0.000 2.758 26 R HA 0.421 4.974 4.340 0.355 0.000 0.263 26 R C 0.547 176.789 176.300 -0.097 0.000 1.010 26 R CA 1.000 57.053 56.100 -0.077 0.000 1.114 26 R CB 0.393 30.636 30.300 -0.096 0.000 0.985 26 R HN 0.229 nan 8.270 nan 0.000 0.439 27 T N -0.332 114.165 114.554 -0.095 0.000 3.209 27 T HA 0.061 4.624 4.350 0.355 0.000 0.295 27 T C -0.133 174.503 174.700 -0.106 0.000 0.977 27 T CA 0.025 62.060 62.100 -0.108 0.000 0.922 27 T CB 0.042 68.862 68.868 -0.080 0.000 1.152 27 T HN 0.794 nan 8.240 nan 0.000 0.527 28 D N 0.554 120.893 120.400 -0.103 0.000 2.339 28 D HA 0.265 5.118 4.640 0.355 0.000 0.217 28 D C 0.531 176.768 176.300 -0.104 0.000 1.050 28 D CA -0.087 53.858 54.000 -0.092 0.000 0.856 28 D CB 0.641 41.392 40.800 -0.082 0.000 0.922 28 D HN 0.530 nan 8.370 nan 0.000 0.518 29 I N -0.678 119.815 120.570 -0.129 0.000 2.802 29 I HA 0.329 4.712 4.170 0.355 0.000 0.298 29 I C -2.105 173.909 176.117 -0.172 0.000 1.176 29 I CA -0.821 60.399 61.300 -0.133 0.000 1.025 29 I CB 2.537 40.459 38.000 -0.130 0.000 1.243 29 I HN -0.192 nan 8.210 nan 0.000 0.424 30 Q N 5.870 125.579 119.800 -0.151 0.000 2.269 30 Q HA 0.418 4.971 4.340 0.355 0.000 0.263 30 Q C -1.978 173.977 176.000 -0.075 0.000 0.983 30 Q CA -0.676 55.017 55.803 -0.184 0.000 0.777 30 Q CB 2.357 30.980 28.738 -0.192 0.000 1.273 30 Q HN 0.581 nan 8.270 nan 0.000 0.440 31 V N 4.733 124.648 119.914 0.002 0.000 2.479 31 V HA 0.060 4.393 4.120 0.355 0.000 0.281 31 V C 0.933 177.095 176.094 0.114 0.000 1.031 31 V CA 0.430 62.768 62.300 0.063 0.000 1.038 31 V CB 1.022 32.926 31.823 0.134 0.000 0.981 31 V HN 0.750 nan 8.190 nan 0.000 0.478 32 V N 1.931 121.863 119.914 0.030 0.000 3.477 32 V HA 0.812 5.145 4.120 0.355 0.000 0.297 32 V C 0.401 176.515 176.094 0.034 0.000 1.433 32 V CA 0.492 62.818 62.300 0.043 0.000 1.052 32 V CB 0.253 32.082 31.823 0.011 0.000 0.895 32 V HN 0.936 nan 8.190 nan 0.000 0.438 33 A N 0.389 123.216 122.820 0.012 0.000 2.555 33 A HA 0.845 5.378 4.320 0.355 0.000 0.297 33 A C -1.363 176.263 177.584 0.069 0.000 1.060 33 A CA -0.368 51.720 52.037 0.085 0.000 0.710 33 A CB 1.501 20.544 19.000 0.071 0.000 1.282 33 A HN 0.306 nan 8.150 nan 0.000 0.399 34 I N 1.717 122.342 120.570 0.093 0.000 2.582 34 I HA 0.447 4.830 4.170 0.355 0.000 0.292 34 I C -0.571 175.629 176.117 0.138 0.000 1.066 34 I CA -0.607 60.688 61.300 -0.010 0.000 1.053 34 I CB 2.589 40.358 38.000 -0.385 0.000 1.241 34 I HN 0.723 nan 8.210 nan 0.000 0.421 35 N N 4.193 123.009 118.700 0.193 0.000 2.249 35 N HA 0.486 5.439 4.740 0.355 0.000 0.296 35 N C -1.643 173.986 175.510 0.198 0.000 1.051 35 N CA -0.348 52.842 53.050 0.233 0.000 0.815 35 N CB 2.244 40.918 38.487 0.313 0.000 1.487 35 N HN 0.645 nan 8.380 nan 0.000 0.475 36 D N 1.683 122.181 120.400 0.163 0.000 3.236 36 D HA 0.351 5.204 4.640 0.355 0.000 0.325 36 D C -0.389 175.992 176.300 0.134 0.000 1.352 36 D CA -0.275 53.828 54.000 0.172 0.000 0.979 36 D CB 0.926 41.846 40.800 0.200 0.000 1.410 36 D HN 0.429 nan 8.370 nan 0.000 0.588 37 L N 0.640 121.936 121.223 0.121 0.000 2.959 37 L HA 0.448 5.001 4.340 0.355 0.000 0.259 37 L C 0.808 177.724 176.870 0.077 0.000 1.185 37 L CA -0.134 54.762 54.840 0.093 0.000 0.998 37 L CB 1.100 43.211 42.059 0.086 0.000 1.337 37 L HN 0.228 nan 8.230 nan 0.000 0.555 38 G N -0.810 108.038 108.800 0.080 0.000 2.949 38 G HA2 0.577 4.750 3.960 0.355 0.000 0.285 38 G HA3 0.577 4.750 3.960 0.355 0.000 0.285 38 G C -2.883 172.047 174.900 0.050 0.000 1.395 38 G CA -1.116 44.023 45.100 0.064 0.000 0.901 38 G HN -0.269 nan 8.290 nan 0.000 0.519 39 P HA 0.131 nan 4.420 nan 0.000 0.265 39 P C 1.418 178.732 177.300 0.024 0.000 1.187 39 P CA -0.380 62.736 63.100 0.025 0.000 0.766 39 P CB 0.964 32.678 31.700 0.023 0.000 0.820 40 V N 2.289 122.203 119.914 -0.000 0.000 2.313 40 V HA -0.285 4.048 4.120 0.355 0.000 0.253 40 V C 2.257 178.356 176.094 0.007 0.000 1.070 40 V CA 2.429 64.717 62.300 -0.021 0.000 1.057 40 V CB -1.064 30.736 31.823 -0.038 0.000 0.653 40 V HN 0.602 nan 8.190 nan 0.000 0.450 41 E N 0.027 120.240 120.200 0.021 0.000 2.152 41 E HA -0.135 4.428 4.350 0.355 0.000 0.192 41 E C 2.192 178.844 176.600 0.087 0.000 0.983 41 E CA 1.516 57.942 56.400 0.043 0.000 0.818 41 E CB -0.301 29.416 29.700 0.029 0.000 0.758 41 E HN 0.648 nan 8.360 nan 0.000 0.467 42 T N 0.790 115.393 114.554 0.082 0.000 2.737 42 T HA -0.093 4.470 4.350 0.355 0.000 0.265 42 T C 1.509 176.322 174.700 0.188 0.000 1.038 42 T CA 1.150 63.325 62.100 0.126 0.000 1.144 42 T CB -0.307 68.617 68.868 0.093 0.000 0.866 42 T HN 0.175 nan 8.240 nan 0.000 0.434 43 N N 1.601 120.400 118.700 0.165 0.000 2.094 43 N HA -0.078 4.876 4.740 0.355 0.000 0.191 43 N C 2.045 177.709 175.510 0.256 0.000 1.023 43 N CA 1.441 54.642 53.050 0.251 0.000 0.857 43 N CB -0.490 38.059 38.487 0.103 0.000 1.013 43 N HN 0.445 nan 8.380 nan 0.000 0.426 44 A N -0.017 122.887 122.820 0.140 0.000 1.929 44 A HA -0.151 4.382 4.320 0.355 0.000 0.216 44 A C 2.047 179.687 177.584 0.093 0.000 1.176 44 A CA 1.593 53.679 52.037 0.081 0.000 0.628 44 A CB -0.770 18.250 19.000 0.033 0.000 0.816 44 A HN 0.490 nan 8.150 nan 0.000 0.444 45 H N -0.302 118.814 119.070 0.076 0.000 2.389 45 H HA 0.090 4.860 4.556 0.356 0.000 0.299 45 H C 1.592 177.005 175.328 0.140 0.000 1.081 45 H CA 1.633 57.758 56.048 0.128 0.000 1.345 45 H CB -0.179 29.675 29.762 0.153 0.000 1.393 45 H HN 0.354 nan 8.280 nan 0.000 0.520 46 L N -0.337 120.961 121.223 0.125 0.000 2.291 46 L HA -0.056 4.497 4.340 0.355 0.000 0.214 46 L C 2.016 178.858 176.870 -0.047 0.000 1.120 46 L CA 0.252 55.121 54.840 0.047 0.000 0.799 46 L CB -0.087 42.037 42.059 0.109 0.000 0.925 46 L HN 0.316 nan 8.230 nan 0.000 0.446 47 L N -0.473 120.706 121.223 -0.072 0.000 2.162 47 L HA -0.053 4.500 4.340 0.355 0.000 0.205 47 L C 2.661 179.360 176.870 -0.285 0.000 1.086 47 L CA 1.427 56.141 54.840 -0.210 0.000 0.778 47 L CB -0.333 41.583 42.059 -0.238 0.000 0.928 47 L HN 0.043 nan 8.230 nan 0.000 0.446 48 R N -1.569 118.727 120.500 -0.340 0.000 2.081 48 R HA -0.099 4.455 4.340 0.355 0.000 0.235 48 R C -0.255 175.626 176.300 -0.699 0.000 1.131 48 R CA 1.126 56.885 56.100 -0.570 0.000 0.960 48 R CB -0.156 29.623 30.300 -0.868 0.000 0.856 48 R HN 0.220 nan 8.270 nan 0.000 0.436 49 Y N -0.274 119.956 120.300 -0.115 0.000 2.331 49 Y HA 0.307 5.069 4.550 0.355 0.000 0.334 49 Y C -0.592 175.278 175.900 -0.050 0.000 0.960 49 Y CA -1.418 56.625 58.100 -0.095 0.000 1.130 49 Y CB 1.536 39.877 38.460 -0.198 0.000 1.164 49 Y HN -0.129 nan 8.280 nan 0.000 0.458 50 D N 1.362 121.845 120.400 0.138 0.000 2.593 50 D HA 0.212 5.065 4.640 0.355 0.000 0.251 50 D C 0.024 176.383 176.300 0.098 0.000 1.140 50 D CA -0.166 53.906 54.000 0.120 0.000 0.855 50 D CB 1.955 42.850 40.800 0.159 0.000 1.267 50 D HN 0.550 nan 8.370 nan 0.000 0.532 51 S N 1.742 117.489 115.700 0.078 0.000 2.469 51 S HA -0.063 4.620 4.470 0.355 0.000 0.238 51 S C 1.671 176.273 174.600 0.003 0.000 0.998 51 S CA 0.374 58.602 58.200 0.046 0.000 0.957 51 S CB 0.518 63.749 63.200 0.052 0.000 0.764 51 S HN 0.450 nan 8.310 nan 0.000 0.514 52 V N 0.140 120.035 119.914 -0.031 0.000 2.908 52 V HA 0.084 4.417 4.120 0.355 0.000 0.240 52 V C 1.494 177.398 176.094 -0.316 0.000 1.117 52 V CA 0.604 62.792 62.300 -0.187 0.000 1.133 52 V CB -0.177 31.473 31.823 -0.289 0.000 0.857 52 V HN 0.489 nan 8.190 nan 0.000 0.478 53 H N 0.121 119.193 119.070 0.003 0.000 2.575 53 H HA 0.402 5.170 4.556 0.353 0.000 0.267 53 H C 1.311 176.575 175.328 -0.107 0.000 0.966 53 H CA 0.943 56.956 56.048 -0.059 0.000 1.165 53 H CB 0.638 30.403 29.762 0.005 0.000 1.433 53 H HN 0.488 nan 8.280 nan 0.000 0.544 54 G N 1.676 110.499 108.800 0.039 0.000 2.632 54 G HA2 -0.255 3.918 3.960 0.355 0.000 0.224 54 G HA3 -0.255 3.918 3.960 0.355 0.000 0.224 54 G C -0.429 174.506 174.900 0.058 0.000 1.341 54 G CA -0.735 44.380 45.100 0.025 0.000 0.880 54 G HN 0.306 nan 8.290 nan 0.000 0.566 55 R N -0.757 119.771 120.500 0.047 0.000 2.537 55 R HA 0.310 4.863 4.340 0.355 0.000 0.280 55 R C 0.281 176.601 176.300 0.033 0.000 1.058 55 R CA -0.322 55.803 56.100 0.042 0.000 1.057 55 R CB 0.359 30.690 30.300 0.051 0.000 0.973 55 R HN 0.385 nan 8.270 nan 0.000 0.438 56 F N 5.266 125.149 119.950 -0.112 0.000 2.602 56 F HA 0.026 4.766 4.527 0.355 0.000 0.385 56 F C -1.109 174.655 175.800 -0.061 0.000 1.063 56 F CA -1.473 56.480 58.000 -0.078 0.000 1.233 56 F CB 0.728 39.669 39.000 -0.099 0.000 1.067 56 F HN 0.459 nan 8.300 nan 0.000 0.564 57 P HA -0.035 nan 4.420 nan 0.000 0.236 57 P C -0.575 176.619 177.300 -0.176 0.000 1.177 57 P CA 1.074 64.013 63.100 -0.269 0.000 0.773 57 P CB 0.251 31.780 31.700 -0.285 0.000 0.878 58 K N -0.058 120.241 120.400 -0.169 0.000 2.295 58 K HA 0.316 4.850 4.320 0.355 0.000 0.239 58 K C -0.164 176.535 176.600 0.166 0.000 0.991 58 K CA -0.924 55.377 56.287 0.023 0.000 0.845 58 K CB 1.758 34.286 32.500 0.048 0.000 1.197 58 K HN -0.159 nan 8.250 nan 0.000 0.441 59 E N 1.080 121.342 120.200 0.104 0.000 2.384 59 E HA 0.075 4.639 4.350 0.355 0.000 0.266 59 E C -1.072 175.583 176.600 0.092 0.000 1.012 59 E CA -0.218 56.232 56.400 0.084 0.000 0.901 59 E CB 0.803 30.530 29.700 0.045 0.000 0.967 59 E HN 0.127 nan 8.360 nan 0.000 0.435 60 V N 5.003 124.943 119.914 0.042 0.000 2.313 60 V HA 0.196 4.529 4.120 0.355 0.000 0.278 60 V C -0.183 175.897 176.094 -0.023 0.000 1.017 60 V CA -0.465 61.823 62.300 -0.021 0.000 0.823 60 V CB 1.061 32.816 31.823 -0.112 0.000 1.010 60 V HN 0.659 nan 8.190 nan 0.000 0.443 61 E N 4.334 124.517 120.200 -0.029 0.000 2.171 61 E HA 0.640 5.203 4.350 0.355 0.000 0.271 61 E C -1.550 175.028 176.600 -0.037 0.000 0.916 61 E CA -0.539 55.847 56.400 -0.023 0.000 0.774 61 E CB 2.104 31.791 29.700 -0.021 0.000 1.128 61 E HN 0.432 nan 8.360 nan 0.000 0.403 62 V N 2.995 122.895 119.914 -0.024 0.000 2.459 62 V HA 0.708 5.042 4.120 0.355 0.000 0.295 62 V C -0.429 175.649 176.094 -0.026 0.000 1.029 62 V CA -0.534 61.748 62.300 -0.030 0.000 0.874 62 V CB 1.286 33.098 31.823 -0.018 0.000 0.985 62 V HN 0.783 nan 8.190 nan 0.000 0.438 63 A N 3.737 126.535 122.820 -0.036 0.000 2.357 63 A HA 0.814 5.347 4.320 0.355 0.000 0.295 63 A C 0.645 178.208 177.584 -0.035 0.000 1.121 63 A CA 0.197 52.216 52.037 -0.030 0.000 0.742 63 A CB 1.017 20.000 19.000 -0.029 0.000 1.181 63 A HN 1.797 nan 8.150 nan 0.000 0.454 64 G N 2.149 110.932 108.800 -0.028 0.000 2.660 64 G HA2 -0.307 3.866 3.960 0.355 0.000 0.321 64 G HA3 -0.307 3.866 3.960 0.355 0.000 0.321 64 G C 0.163 175.037 174.900 -0.044 0.000 1.246 64 G CA 0.968 46.050 45.100 -0.030 0.000 1.000 64 G HN 0.753 nan 8.290 nan 0.000 0.550 65 D N 2.092 122.458 120.400 -0.057 0.000 2.894 65 D HA 0.463 5.316 4.640 0.355 0.000 0.248 65 D C 0.654 176.886 176.300 -0.113 0.000 1.291 65 D CA 0.948 54.896 54.000 -0.086 0.000 0.840 65 D CB -0.085 40.657 40.800 -0.097 0.000 1.044 65 D HN 0.747 nan 8.370 nan 0.000 0.484 66 T N -1.847 112.650 114.554 -0.094 0.000 2.916 66 T HA 0.691 5.254 4.350 0.355 0.000 0.305 66 T C -0.158 174.481 174.700 -0.100 0.000 1.119 66 T CA -1.034 61.004 62.100 -0.103 0.000 1.008 66 T CB 1.891 70.710 68.868 -0.081 0.000 1.129 66 T HN 0.108 nan 8.240 nan 0.000 0.480 67 I N -0.894 119.604 120.570 -0.121 0.000 2.785 67 I HA 0.904 5.287 4.170 0.355 0.000 0.302 67 I C -1.770 174.259 176.117 -0.146 0.000 1.069 67 I CA -0.677 60.552 61.300 -0.118 0.000 1.045 67 I CB 2.431 40.358 38.000 -0.123 0.000 1.236 67 I HN 0.613 nan 8.210 nan 0.000 0.429 68 D N 4.106 124.421 120.400 -0.141 0.000 2.696 68 D HA 0.367 5.220 4.640 0.355 0.000 0.251 68 D C -0.605 175.597 176.300 -0.163 0.000 1.188 68 D CA -0.409 53.475 54.000 -0.194 0.000 0.876 68 D CB 2.528 43.237 40.800 -0.151 0.000 1.334 68 D HN 0.405 nan 8.370 nan 0.000 0.540 69 V N 3.150 122.916 119.914 -0.246 0.000 3.214 69 V HA 0.451 4.784 4.120 0.355 0.000 0.330 69 V C 1.438 177.533 176.094 0.001 0.000 1.403 69 V CA 0.775 63.038 62.300 -0.063 0.000 1.143 69 V CB 0.386 32.238 31.823 0.048 0.000 1.098 69 V HN 0.916 nan 8.190 nan 0.000 0.463 70 G N 0.720 109.470 108.800 -0.083 0.000 2.421 70 G HA2 -0.238 3.935 3.960 0.355 0.000 0.188 70 G HA3 -0.238 3.935 3.960 0.355 0.000 0.188 70 G C 0.333 175.273 174.900 0.067 0.000 1.001 70 G CA 0.204 45.322 45.100 0.030 0.000 0.693 70 G HN 0.682 nan 8.290 nan 0.000 0.479 71 Y N 0.244 120.563 120.300 0.031 0.000 2.719 71 Y HA 0.563 5.326 4.550 0.355 0.000 0.251 71 Y C 0.686 176.594 175.900 0.012 0.000 1.159 71 Y CA -0.916 57.195 58.100 0.019 0.000 1.166 71 Y CB 0.291 38.761 38.460 0.017 0.000 1.219 71 Y HN 1.479 nan 8.280 nan 0.000 0.551 72 G N 0.620 109.304 108.800 -0.194 0.000 2.576 72 G HA2 -0.032 4.141 3.960 0.355 0.000 0.686 72 G HA3 -0.032 4.141 3.960 0.355 0.000 0.686 72 G C -3.232 171.536 174.900 -0.220 0.000 1.242 72 G CA -1.226 43.807 45.100 -0.111 0.000 0.819 72 G HN 0.019 nan 8.290 nan 0.000 0.655 73 P HA 0.273 nan 4.420 nan 0.000 0.261 73 P C 0.197 177.436 177.300 -0.102 0.000 1.183 73 P CA 0.230 63.261 63.100 -0.115 0.000 0.761 73 P CB 0.263 31.925 31.700 -0.064 0.000 0.785 74 I N 3.082 123.575 120.570 -0.130 0.000 2.331 74 I HA 0.235 4.619 4.170 0.355 0.000 0.292 74 I C 0.844 176.904 176.117 -0.095 0.000 0.998 74 I CA -1.027 60.223 61.300 -0.083 0.000 1.267 74 I CB 0.986 38.931 38.000 -0.091 0.000 1.386 74 I HN 0.102 nan 8.210 nan 0.000 0.476 75 K N 5.685 126.045 120.400 -0.067 0.000 2.379 75 K HA 0.328 4.862 4.320 0.355 0.000 0.284 75 K C -1.051 175.401 176.600 -0.246 0.000 1.044 75 K CA -0.053 56.151 56.287 -0.137 0.000 0.974 75 K CB 0.714 33.177 32.500 -0.063 0.000 0.962 75 K HN 0.378 nan 8.250 nan 0.000 0.474 76 V N 5.929 125.637 119.914 -0.343 0.000 2.384 76 V HA 0.333 4.666 4.120 0.355 0.000 0.287 76 V C -0.629 175.227 176.094 -0.397 0.000 1.020 76 V CA -0.841 61.275 62.300 -0.306 0.000 0.850 76 V CB 1.047 32.742 31.823 -0.212 0.000 0.987 76 V HN 0.829 nan 8.190 nan 0.000 0.436 77 H N 2.114 121.188 119.070 0.006 0.000 2.616 77 H HA 0.826 5.595 4.556 0.355 0.000 0.353 77 H C 0.041 175.377 175.328 0.013 0.000 1.170 77 H CA -0.496 55.559 56.048 0.012 0.000 1.212 77 H CB 1.822 31.596 29.762 0.021 0.000 1.653 77 H HN 0.761 nan 8.280 nan 0.000 0.537 78 A N 1.929 124.834 122.820 0.141 0.000 2.978 78 A HA 0.495 5.028 4.320 0.355 0.000 0.341 78 A C -1.198 176.430 177.584 0.073 0.000 1.105 78 A CA -0.481 51.614 52.037 0.097 0.000 0.819 78 A CB -0.296 18.742 19.000 0.065 0.000 1.080 78 A HN 0.378 nan 8.150 nan 0.000 0.476 79 V N 2.492 122.444 119.914 0.062 0.000 2.378 79 V HA 0.322 4.655 4.120 0.355 0.000 0.288 79 V C 1.413 177.522 176.094 0.025 0.000 1.016 79 V CA -0.567 61.737 62.300 0.007 0.000 0.840 79 V CB 1.261 33.037 31.823 -0.079 0.000 0.994 79 V HN 0.971 nan 8.190 nan 0.000 0.431 80 R N 3.571 124.091 120.500 0.033 0.000 2.066 80 R HA -0.088 4.465 4.340 0.355 0.000 0.232 80 R C 0.943 177.285 176.300 0.069 0.000 1.131 80 R CA 1.501 57.644 56.100 0.072 0.000 0.955 80 R CB 0.143 30.483 30.300 0.068 0.000 0.851 80 R HN 0.787 nan 8.270 nan 0.000 0.432 81 N N 0.434 119.122 118.700 -0.019 0.000 2.434 81 N HA 0.105 5.058 4.740 0.355 0.000 0.272 81 N C -1.991 173.388 175.510 -0.218 0.000 1.040 81 N CA -1.821 51.170 53.050 -0.098 0.000 0.956 81 N CB 1.756 40.191 38.487 -0.087 0.000 1.108 81 N HN -0.116 nan 8.380 nan 0.000 0.481 82 P HA -0.035 nan 4.420 nan 0.000 0.226 82 P C 0.586 177.626 177.300 -0.434 0.000 1.153 82 P CA 0.645 63.457 63.100 -0.479 0.000 0.777 82 P CB 0.064 31.242 31.700 -0.870 0.000 0.794 83 A N 0.767 123.382 122.820 -0.341 0.000 2.121 83 A HA -0.138 4.395 4.320 0.355 0.000 0.218 83 A C 1.776 179.216 177.584 -0.241 0.000 1.154 83 A CA 1.023 52.909 52.037 -0.253 0.000 0.679 83 A CB -0.823 18.066 19.000 -0.185 0.000 0.795 83 A HN 0.289 nan 8.150 nan 0.000 0.458 84 E N -0.448 119.591 120.200 -0.269 0.000 2.474 84 E HA 0.223 4.786 4.350 0.355 0.000 0.195 84 E C -0.483 175.886 176.600 -0.384 0.000 1.039 84 E CA -0.360 55.883 56.400 -0.261 0.000 0.881 84 E CB 0.023 29.608 29.700 -0.192 0.000 0.970 84 E HN 0.524 nan 8.360 nan 0.000 0.486 85 L N 3.433 124.289 121.223 -0.612 0.000 2.349 85 L HA 0.175 4.729 4.340 0.355 0.000 0.275 85 L C -1.880 174.424 176.870 -0.943 0.000 1.115 85 L CA -1.948 52.284 54.840 -1.014 0.000 0.820 85 L CB 0.318 41.350 42.059 -1.712 0.000 1.135 85 L HN -0.155 nan 8.230 nan 0.000 0.445 86 P HA -0.025 nan 4.420 nan 0.000 0.226 86 P C 0.339 177.696 177.300 0.095 0.000 1.783 86 P CA 0.121 63.079 63.100 -0.236 0.000 0.980 86 P CB -0.273 31.368 31.700 -0.098 0.000 1.967 87 W N 0.715 121.986 121.300 -0.048 0.000 2.467 87 W HA 0.001 4.874 4.660 0.356 0.000 0.275 87 W C 2.181 178.696 176.519 -0.006 0.000 1.239 87 W CA -0.194 57.139 57.345 -0.020 0.000 1.266 87 W CB -0.115 29.345 29.460 0.001 0.000 1.112 87 W HN 0.173 nan 8.180 nan 0.000 0.576 88 K N 0.961 121.502 120.400 0.234 0.000 2.001 88 K HA -0.175 4.359 4.320 0.355 0.000 0.208 88 K C 1.655 178.319 176.600 0.108 0.000 1.048 88 K CA 1.549 57.916 56.287 0.133 0.000 0.932 88 K CB -0.134 32.415 32.500 0.080 0.000 0.715 88 K HN -0.023 nan 8.250 nan 0.000 0.437 89 E N 0.780 121.042 120.200 0.104 0.000 2.114 89 E HA -0.204 4.359 4.350 0.355 0.000 0.199 89 E C 1.085 177.747 176.600 0.104 0.000 1.008 89 E CA 1.603 58.057 56.400 0.090 0.000 0.810 89 E CB 0.044 29.797 29.700 0.090 0.000 0.739 89 E HN 0.298 nan 8.360 nan 0.000 0.456 90 E N -0.303 119.987 120.200 0.150 0.000 2.465 90 E HA 0.082 4.645 4.350 0.355 0.000 0.195 90 E C -0.507 176.142 176.600 0.082 0.000 1.028 90 E CA -0.221 56.262 56.400 0.138 0.000 0.899 90 E CB 0.165 29.997 29.700 0.219 0.000 1.032 90 E HN 0.104 nan 8.360 nan 0.000 0.468 91 N N 0.631 119.372 118.700 0.069 0.000 2.671 91 N HA -0.167 4.786 4.740 0.355 0.000 0.261 91 N C -1.357 174.141 175.510 -0.020 0.000 1.053 91 N CA 0.185 53.252 53.050 0.028 0.000 0.732 91 N CB -0.833 37.665 38.487 0.018 0.000 0.887 91 N HN -0.068 nan 8.380 nan 0.000 0.546 92 V N 1.417 121.301 119.914 -0.050 0.000 2.408 92 V HA 0.097 4.430 4.120 0.355 0.000 0.267 92 V C 1.242 177.252 176.094 -0.139 0.000 1.047 92 V CA -0.404 61.782 62.300 -0.189 0.000 0.937 92 V CB 1.416 32.952 31.823 -0.478 0.000 0.999 92 V HN 0.350 nan 8.190 nan 0.000 0.472 93 D N 3.909 124.233 120.400 -0.127 0.000 2.084 93 D HA 0.056 4.909 4.640 0.355 0.000 0.196 93 D C 0.523 176.755 176.300 -0.114 0.000 0.985 93 D CA 1.662 55.606 54.000 -0.093 0.000 0.826 93 D CB 0.365 41.118 40.800 -0.077 0.000 0.978 93 D HN 0.453 nan 8.370 nan 0.000 0.456 94 I N 0.506 120.977 120.570 -0.166 0.000 2.500 94 I HA 0.348 4.731 4.170 0.355 0.000 0.286 94 I C -0.781 175.180 176.117 -0.261 0.000 1.063 94 I CA -0.962 60.240 61.300 -0.164 0.000 1.062 94 I CB 2.154 40.084 38.000 -0.117 0.000 1.223 94 I HN -0.192 nan 8.210 nan 0.000 0.435 95 A N 7.901 130.541 122.820 -0.300 0.000 2.354 95 A HA 0.616 5.149 4.320 0.355 0.000 0.281 95 A C -0.298 177.105 177.584 -0.301 0.000 1.174 95 A CA -0.207 51.562 52.037 -0.446 0.000 0.828 95 A CB 0.129 18.789 19.000 -0.567 0.000 1.099 95 A HN 0.722 nan 8.150 nan 0.000 0.516 96 L N 2.531 123.611 121.223 -0.239 0.000 2.259 96 L HA 0.304 4.858 4.340 0.355 0.000 0.288 96 L C 0.258 177.103 176.870 -0.042 0.000 1.051 96 L CA -0.535 54.242 54.840 -0.106 0.000 0.824 96 L CB 0.873 42.893 42.059 -0.064 0.000 1.206 96 L HN 0.723 nan 8.230 nan 0.000 0.429 97 E N 2.641 122.858 120.200 0.029 0.000 2.052 97 E HA 0.169 4.732 4.350 0.355 0.000 0.283 97 E C -0.409 176.309 176.600 0.197 0.000 1.071 97 E CA -0.214 56.294 56.400 0.179 0.000 0.851 97 E CB 0.591 30.463 29.700 0.287 0.000 1.066 97 E HN 0.601 nan 8.360 nan 0.000 0.396 98 C N 3.049 122.476 119.300 0.211 0.000 3.365 98 C HA 0.126 4.799 4.460 0.355 0.000 0.266 98 C C 1.676 176.765 174.990 0.165 0.000 1.631 98 C CA 0.288 59.414 59.018 0.179 0.000 1.789 98 C CB -0.959 26.880 27.740 0.165 0.000 3.088 98 C HN 0.834 nan 8.230 nan 0.000 0.547 99 T N -2.262 112.399 114.554 0.178 0.000 3.067 99 T HA 0.239 4.803 4.350 0.355 0.000 0.261 99 T C 1.821 176.531 174.700 0.017 0.000 1.110 99 T CA 1.613 63.774 62.100 0.103 0.000 1.113 99 T CB -0.138 68.778 68.868 0.081 0.000 0.917 99 T HN 1.037 nan 8.240 nan 0.000 0.499 100 G N 0.941 109.755 108.800 0.024 0.000 2.179 100 G HA2 -0.218 3.956 3.960 0.355 0.000 0.260 100 G HA3 -0.218 3.956 3.960 0.355 0.000 0.260 100 G C 0.651 175.495 174.900 -0.093 0.000 0.977 100 G CA 0.327 45.419 45.100 -0.013 0.000 0.641 100 G HN 0.511 nan 8.290 nan 0.000 0.533 101 I N -0.633 119.792 120.570 -0.241 0.000 4.181 101 I HA 0.390 4.774 4.170 0.355 0.000 0.331 101 I C 0.341 176.095 176.117 -0.605 0.000 1.312 101 I CA -0.018 60.991 61.300 -0.485 0.000 1.146 101 I CB -0.138 37.474 38.000 -0.647 0.000 1.074 101 I HN 0.123 nan 8.210 nan 0.000 0.402 102 F N 0.557 120.546 119.950 0.065 0.000 2.679 102 F HA 0.212 4.952 4.527 0.355 0.000 0.354 102 F C 1.738 177.581 175.800 0.072 0.000 1.423 102 F CA -0.421 57.615 58.000 0.060 0.000 1.141 102 F CB -0.503 38.536 39.000 0.065 0.000 1.168 102 F HN -0.136 nan 8.300 nan 0.000 0.530 103 T N -3.657 110.990 114.554 0.156 0.000 3.088 103 T HA 0.043 4.607 4.350 0.355 0.000 0.259 103 T C 0.951 175.716 174.700 0.108 0.000 1.122 103 T CA 0.427 62.602 62.100 0.124 0.000 1.095 103 T CB -0.219 68.695 68.868 0.076 0.000 0.930 103 T HN 0.226 nan 8.240 nan 0.000 0.508 104 S N 0.615 116.379 115.700 0.107 0.000 2.586 104 S HA 0.418 5.101 4.470 0.355 0.000 0.274 104 S C 1.100 175.752 174.600 0.086 0.000 1.281 104 S CA -0.989 57.260 58.200 0.082 0.000 1.035 104 S CB 2.010 65.251 63.200 0.068 0.000 0.962 104 S HN 0.370 nan 8.310 nan 0.000 0.512 105 R N 0.856 121.397 120.500 0.067 0.000 2.119 105 R HA -0.196 4.357 4.340 0.355 0.000 0.246 105 R C 0.707 177.041 176.300 0.057 0.000 1.146 105 R CA 2.294 58.432 56.100 0.063 0.000 0.962 105 R CB -0.538 29.792 30.300 0.050 0.000 0.863 105 R HN 0.765 nan 8.270 nan 0.000 0.442 106 D N -0.210 120.219 120.400 0.048 0.000 2.224 106 D HA -0.091 4.762 4.640 0.355 0.000 0.205 106 D C 1.567 177.881 176.300 0.024 0.000 0.965 106 D CA 0.935 54.954 54.000 0.032 0.000 0.852 106 D CB 0.155 40.971 40.800 0.027 0.000 0.947 106 D HN 0.242 nan 8.370 nan 0.000 0.494 107 K N 0.521 120.956 120.400 0.058 0.000 2.098 107 K HA 0.149 4.683 4.320 0.355 0.000 0.203 107 K C 2.070 178.672 176.600 0.003 0.000 1.051 107 K CA 0.708 57.027 56.287 0.053 0.000 0.957 107 K CB -0.383 32.255 32.500 0.230 0.000 0.738 107 K HN 0.020 nan 8.250 nan 0.000 0.447 108 A N 1.871 124.750 122.820 0.099 0.000 2.024 108 A HA -0.061 4.472 4.320 0.355 0.000 0.220 108 A C 2.293 179.939 177.584 0.103 0.000 1.164 108 A CA 1.884 54.008 52.037 0.144 0.000 0.643 108 A CB -0.489 18.612 19.000 0.168 0.000 0.806 108 A HN 0.321 nan 8.150 nan 0.000 0.451 109 A N -0.645 122.202 122.820 0.046 0.000 2.208 109 A HA 0.294 4.827 4.320 0.355 0.000 0.209 109 A C 1.837 179.419 177.584 -0.004 0.000 1.161 109 A CA 0.482 52.547 52.037 0.047 0.000 0.782 109 A CB -0.482 18.541 19.000 0.038 0.000 0.816 109 A HN 0.460 nan 8.150 nan 0.000 0.477 110 L N -0.877 120.282 121.223 -0.108 0.000 2.187 110 L HA -0.213 4.340 4.340 0.355 0.000 0.213 110 L C 2.349 179.125 176.870 -0.157 0.000 1.100 110 L CA 0.958 55.684 54.840 -0.190 0.000 0.765 110 L CB -0.742 41.113 42.059 -0.341 0.000 0.904 110 L HN 0.475 nan 8.230 nan 0.000 0.437 111 H N 0.057 119.137 119.070 0.017 0.000 2.389 111 H HA -0.087 4.683 4.556 0.356 0.000 0.299 111 H C 2.349 177.776 175.328 0.165 0.000 1.081 111 H CA 1.342 57.480 56.048 0.151 0.000 1.345 111 H CB -0.051 29.834 29.762 0.206 0.000 1.393 111 H HN 0.356 nan 8.280 nan 0.000 0.520 112 L N 0.367 121.706 121.223 0.193 0.000 2.056 112 L HA -0.131 4.422 4.340 0.355 0.000 0.207 112 L C 2.568 179.489 176.870 0.085 0.000 1.078 112 L CA 1.118 56.035 54.840 0.128 0.000 0.749 112 L CB -0.393 41.717 42.059 0.085 0.000 0.901 112 L HN 0.199 nan 8.230 nan 0.000 0.433 113 E N 0.439 120.664 120.200 0.041 0.000 2.118 113 E HA -0.259 4.304 4.350 0.355 0.000 0.195 113 E C 2.208 178.808 176.600 -0.000 0.000 0.992 113 E CA 1.235 57.637 56.400 0.003 0.000 0.804 113 E CB -0.015 29.662 29.700 -0.038 0.000 0.741 113 E HN 0.494 nan 8.360 nan 0.000 0.458 114 A N -0.677 122.147 122.820 0.007 0.000 2.066 114 A HA 0.093 4.626 4.320 0.355 0.000 0.218 114 A C 1.838 179.478 177.584 0.092 0.000 1.157 114 A CA 1.492 53.511 52.037 -0.030 0.000 0.670 114 A CB 0.004 18.887 19.000 -0.196 0.000 0.804 114 A HN 0.472 nan 8.150 nan 0.000 0.453 115 G N -3.023 105.891 108.800 0.190 0.000 2.935 115 G HA2 0.305 4.478 3.960 0.355 0.000 0.213 115 G HA3 0.305 4.478 3.960 0.355 0.000 0.213 115 G C 0.341 175.359 174.900 0.197 0.000 0.984 115 G CA 0.068 45.284 45.100 0.194 0.000 0.790 115 G HN 1.238 nan 8.290 nan 0.000 0.538 116 A N 0.307 123.276 122.820 0.248 0.000 2.371 116 A HA 0.745 5.278 4.320 0.355 0.000 0.257 116 A C 1.092 178.716 177.584 0.067 0.000 1.089 116 A CA 0.829 52.924 52.037 0.097 0.000 0.794 116 A CB 0.674 19.691 19.000 0.028 0.000 1.029 116 A HN 0.209 nan 8.150 nan 0.000 0.488 117 K N 0.095 120.505 120.400 0.017 0.000 2.211 117 K HA 0.106 4.639 4.320 0.355 0.000 0.201 117 K C 0.471 177.081 176.600 0.016 0.000 1.052 117 K CA 0.917 57.214 56.287 0.016 0.000 0.973 117 K CB 0.175 32.674 32.500 -0.002 0.000 0.766 117 K HN 0.607 nan 8.250 nan 0.000 0.466 118 R N -0.266 120.234 120.500 0.000 0.000 2.799 118 R HA 0.512 5.065 4.340 0.355 0.000 0.270 118 R C -1.275 175.025 176.300 -0.000 0.000 1.010 118 R CA -0.867 55.238 56.100 0.008 0.000 0.916 118 R CB 1.932 32.232 30.300 -0.000 0.000 1.228 118 R HN -0.243 nan 8.270 nan 0.000 0.469 119 V N 2.258 122.186 119.914 0.023 0.000 2.760 119 V HA 0.553 4.886 4.120 0.355 0.000 0.309 119 V C -0.337 175.771 176.094 0.023 0.000 1.077 119 V CA -0.728 61.587 62.300 0.024 0.000 0.910 119 V CB 2.430 34.313 31.823 0.101 0.000 1.008 119 V HN 0.560 nan 8.190 nan 0.000 0.424 120 I N 3.969 124.541 120.570 0.003 0.000 2.418 120 I HA 0.457 4.840 4.170 0.355 0.000 0.287 120 I C -0.489 175.656 176.117 0.046 0.000 1.008 120 I CA -0.883 60.424 61.300 0.013 0.000 1.104 120 I CB 2.166 40.152 38.000 -0.022 0.000 1.264 120 I HN 0.294 nan 8.210 nan 0.000 0.438 121 V N 4.846 124.808 119.914 0.080 0.000 2.498 121 V HA 0.072 4.405 4.120 0.355 0.000 0.279 121 V C 1.067 177.251 176.094 0.150 0.000 1.048 121 V CA -0.336 62.038 62.300 0.123 0.000 0.967 121 V CB 1.606 33.505 31.823 0.128 0.000 0.988 121 V HN 0.906 nan 8.190 nan 0.000 0.473 122 S N 3.260 119.074 115.700 0.191 0.000 3.033 122 S HA 0.586 5.269 4.470 0.355 0.000 0.258 122 S C 0.160 174.969 174.600 0.348 0.000 1.207 122 S CA 0.259 58.655 58.200 0.326 0.000 1.248 122 S CB -0.478 62.915 63.200 0.321 0.000 0.932 122 S HN 1.420 nan 8.310 nan 0.000 0.472 123 A N 0.637 123.608 122.820 0.252 0.000 2.522 123 A HA 0.659 5.192 4.320 0.355 0.000 0.291 123 A C -3.267 174.381 177.584 0.107 0.000 1.039 123 A CA -1.427 50.686 52.037 0.127 0.000 0.643 123 A CB -0.194 18.841 19.000 0.057 0.000 1.310 123 A HN 0.253 nan 8.150 nan 0.000 0.436 124 P HA 0.303 nan 4.420 nan 0.000 0.263 124 P C -0.424 176.907 177.300 0.052 0.000 1.168 124 P CA 1.011 64.139 63.100 0.046 0.000 0.759 124 P CB 0.451 32.163 31.700 0.020 0.000 0.782 125 A N 2.918 125.767 122.820 0.048 0.000 2.385 125 A HA 0.330 4.863 4.320 0.355 0.000 0.290 125 A C -0.616 176.993 177.584 0.041 0.000 1.094 125 A CA -0.675 51.395 52.037 0.054 0.000 0.729 125 A CB 0.690 19.731 19.000 0.067 0.000 1.194 125 A HN 0.385 nan 8.150 nan 0.000 0.442 126 D N 1.787 122.211 120.400 0.040 0.000 2.450 126 D HA 0.361 5.215 4.640 0.355 0.000 0.247 126 D C 1.371 177.691 176.300 0.034 0.000 1.162 126 D CA 2.005 56.024 54.000 0.032 0.000 0.879 126 D CB 0.965 41.785 40.800 0.033 0.000 1.163 126 D HN 1.300 nan 8.370 nan 0.000 0.472 127 G N 1.548 110.365 108.800 0.027 0.000 2.179 127 G HA2 -0.237 3.936 3.960 0.355 0.000 0.260 127 G HA3 -0.237 3.936 3.960 0.355 0.000 0.260 127 G C 0.575 175.494 174.900 0.031 0.000 0.977 127 G CA 0.234 45.352 45.100 0.029 0.000 0.641 127 G HN 0.883 nan 8.290 nan 0.000 0.533 128 A N 0.260 123.096 122.820 0.028 0.000 2.531 128 A HA 0.442 4.975 4.320 0.355 0.000 0.236 128 A C 1.347 178.936 177.584 0.009 0.000 1.062 128 A CA 1.012 53.062 52.037 0.022 0.000 0.760 128 A CB 0.272 19.280 19.000 0.014 0.000 0.995 128 A HN 0.249 nan 8.150 nan 0.000 0.501 129 D N -0.286 120.124 120.400 0.017 0.000 2.264 129 D HA 0.086 4.939 4.640 0.355 0.000 0.208 129 D C 0.221 176.464 176.300 -0.096 0.000 0.966 129 D CA 1.404 55.429 54.000 0.042 0.000 0.864 129 D CB -0.153 40.739 40.800 0.154 0.000 0.933 129 D HN 0.388 nan 8.370 nan 0.000 0.499 130 L N -1.236 119.876 121.223 -0.185 0.000 2.653 130 L HA 0.304 4.857 4.340 0.355 0.000 0.257 130 L C -1.534 175.246 176.870 -0.150 0.000 0.969 130 L CA -0.289 54.383 54.840 -0.281 0.000 0.869 130 L CB 2.463 44.111 42.059 -0.686 0.000 1.439 130 L HN -0.356 nan 8.230 nan 0.000 0.414 131 T N 2.636 117.125 114.554 -0.109 0.000 2.812 131 T HA 0.713 5.276 4.350 0.355 0.000 0.282 131 T C -1.120 173.546 174.700 -0.056 0.000 0.990 131 T CA -0.404 61.663 62.100 -0.056 0.000 0.960 131 T CB 1.565 70.418 68.868 -0.025 0.000 0.948 131 T HN 0.348 nan 8.240 nan 0.000 0.438 132 V N 3.733 123.625 119.914 -0.036 0.000 2.495 132 V HA 0.491 4.824 4.120 0.355 0.000 0.298 132 V C -0.282 175.810 176.094 -0.004 0.000 1.031 132 V CA -0.809 61.469 62.300 -0.036 0.000 0.871 132 V CB 1.975 33.776 31.823 -0.037 0.000 0.988 132 V HN 0.681 nan 8.190 nan 0.000 0.432 133 V N 5.167 125.074 119.914 -0.012 0.000 2.313 133 V HA 0.285 4.618 4.120 0.355 0.000 0.278 133 V C -0.407 175.692 176.094 0.009 0.000 1.017 133 V CA -0.714 61.594 62.300 0.014 0.000 0.823 133 V CB 0.979 32.802 31.823 0.001 0.000 1.010 133 V HN 0.784 nan 8.190 nan 0.000 0.443 134 Y N 4.187 124.450 120.300 -0.063 0.000 2.717 134 Y HA 0.366 5.128 4.550 0.352 0.000 0.330 134 Y C 1.402 177.276 175.900 -0.044 0.000 1.217 134 Y CA 2.022 60.083 58.100 -0.065 0.000 1.506 134 Y CB 0.775 39.179 38.460 -0.093 0.000 1.268 134 Y HN 0.887 nan 8.280 nan 0.000 0.561 135 G N 2.517 111.130 108.800 -0.312 0.000 2.213 135 G HA2 -0.268 3.905 3.960 0.355 0.000 0.226 135 G HA3 -0.268 3.905 3.960 0.355 0.000 0.226 135 G C 0.314 175.142 174.900 -0.120 0.000 0.992 135 G CA 0.306 45.333 45.100 -0.122 0.000 0.632 135 G HN 0.687 nan 8.290 nan 0.000 0.511 136 V N 0.636 120.472 119.914 -0.131 0.000 3.029 136 V HA 0.252 4.585 4.120 0.355 0.000 0.230 136 V C 1.396 177.426 176.094 -0.106 0.000 1.254 136 V CA 1.546 63.791 62.300 -0.092 0.000 1.276 136 V CB 0.447 32.236 31.823 -0.058 0.000 1.080 136 V HN 0.648 nan 8.190 nan 0.000 0.495 137 N N 0.581 119.208 118.700 -0.122 0.000 2.307 137 N HA 0.029 4.982 4.740 0.355 0.000 0.248 137 N C 0.521 175.954 175.510 -0.129 0.000 1.322 137 N CA 0.490 53.476 53.050 -0.107 0.000 0.861 137 N CB -0.915 37.527 38.487 -0.076 0.000 1.303 137 N HN 0.634 nan 8.380 nan 0.000 0.498 138 N N 0.405 118.981 118.700 -0.208 0.000 2.494 138 N HA -0.138 4.815 4.740 0.355 0.000 0.182 138 N C 0.885 176.304 175.510 -0.152 0.000 1.076 138 N CA 0.875 53.793 53.050 -0.220 0.000 0.908 138 N CB -0.034 38.186 38.487 -0.444 0.000 0.967 138 N HN 0.125 nan 8.380 nan 0.000 0.449 139 D N 1.143 121.462 120.400 -0.136 0.000 2.269 139 D HA -0.165 4.688 4.640 0.355 0.000 0.208 139 D C 1.214 177.492 176.300 -0.037 0.000 0.963 139 D CA 0.903 54.854 54.000 -0.082 0.000 0.864 139 D CB -0.181 40.571 40.800 -0.079 0.000 0.936 139 D HN 0.161 nan 8.370 nan 0.000 0.505 140 K N 0.112 120.494 120.400 -0.031 0.000 2.515 140 K HA 0.047 4.580 4.320 0.355 0.000 0.196 140 K C 0.798 177.455 176.600 0.095 0.000 1.038 140 K CA -0.065 56.232 56.287 0.018 0.000 0.967 140 K CB -0.104 32.396 32.500 -0.001 0.000 0.780 140 K HN 0.320 nan 8.250 nan 0.000 0.483 141 L N 1.897 123.164 121.223 0.073 0.000 2.483 141 L HA -0.025 4.528 4.340 0.355 0.000 0.276 141 L C 0.939 177.906 176.870 0.162 0.000 1.213 141 L CA 0.320 55.274 54.840 0.190 0.000 0.843 141 L CB 0.470 42.592 42.059 0.105 0.000 1.107 141 L HN 0.156 nan 8.230 nan 0.000 0.487 142 T N -1.871 112.784 114.554 0.169 0.000 2.916 142 T HA 0.348 4.911 4.350 0.355 0.000 0.292 142 T C 0.497 175.135 174.700 -0.103 0.000 1.064 142 T CA -0.983 61.059 62.100 -0.097 0.000 1.011 142 T CB 1.516 70.212 68.868 -0.286 0.000 1.152 142 T HN 0.626 nan 8.240 nan 0.000 0.510 143 K N 0.269 120.615 120.400 -0.091 0.000 2.519 143 K HA -0.026 4.507 4.320 0.355 0.000 0.196 143 K C 0.588 177.136 176.600 -0.087 0.000 1.041 143 K CA 1.059 57.308 56.287 -0.062 0.000 0.954 143 K CB -0.123 32.348 32.500 -0.048 0.000 0.774 143 K HN 0.464 nan 8.250 nan 0.000 0.480 144 D N 0.460 120.749 120.400 -0.186 0.000 2.327 144 D HA -0.015 4.838 4.640 0.355 0.000 0.205 144 D C 0.009 176.225 176.300 -0.140 0.000 0.989 144 D CA 0.337 54.230 54.000 -0.178 0.000 0.873 144 D CB 0.096 40.767 40.800 -0.215 0.000 0.955 144 D HN 0.296 nan 8.370 nan 0.000 0.515 145 H N 1.360 120.430 119.070 0.000 0.000 2.955 145 H HA 0.127 4.897 4.556 0.356 0.000 0.290 145 H C 1.449 176.781 175.328 0.007 0.000 1.047 145 H CA 0.151 56.201 56.048 0.004 0.000 1.484 145 H CB 1.327 31.090 29.762 0.002 0.000 1.501 145 H HN 0.053 nan 8.280 nan 0.000 0.521 146 L N 2.507 123.802 121.223 0.119 0.000 2.221 146 L HA 0.083 4.636 4.340 0.355 0.000 0.202 146 L C 0.556 177.471 176.870 0.074 0.000 1.074 146 L CA 0.564 55.450 54.840 0.076 0.000 0.795 146 L CB 0.399 42.491 42.059 0.055 0.000 0.960 146 L HN 0.199 nan 8.230 nan 0.000 0.458 147 V N 2.739 122.699 119.914 0.077 0.000 2.334 147 V HA 0.371 4.705 4.120 0.355 0.000 0.281 147 V C -0.170 175.954 176.094 0.051 0.000 1.016 147 V CA -0.506 61.835 62.300 0.068 0.000 0.832 147 V CB 1.414 33.280 31.823 0.071 0.000 0.999 147 V HN 0.141 nan 8.190 nan 0.000 0.439 148 I N 1.971 122.563 120.570 0.037 0.000 2.846 148 I HA 0.857 5.240 4.170 0.355 0.000 0.307 148 I C -0.209 175.920 176.117 0.021 0.000 1.053 148 I CA -0.534 60.769 61.300 0.006 0.000 1.050 148 I CB 2.450 40.435 38.000 -0.025 0.000 1.239 148 I HN 0.477 nan 8.210 nan 0.000 0.439 149 S N 2.187 117.894 115.700 0.011 0.000 2.509 149 S HA 0.318 5.001 4.470 0.355 0.000 0.297 149 S C 0.163 174.786 174.600 0.039 0.000 1.118 149 S CA -0.758 57.468 58.200 0.043 0.000 1.074 149 S CB 1.091 64.319 63.200 0.047 0.000 1.038 149 S HN 0.861 nan 8.310 nan 0.000 0.498 150 N N 2.619 121.365 118.700 0.076 0.000 2.314 150 N HA 0.254 5.207 4.740 0.355 0.000 0.200 150 N C 0.646 176.264 175.510 0.180 0.000 1.135 150 N CA 0.492 53.571 53.050 0.049 0.000 0.835 150 N CB -0.178 38.249 38.487 -0.101 0.000 0.989 150 N HN 0.913 nan 8.380 nan 0.000 0.478 151 A N 0.331 123.255 122.820 0.174 0.000 6.226 151 A HA -0.229 4.304 4.320 0.355 0.000 0.254 151 A C 0.218 177.946 177.584 0.241 0.000 2.160 151 A CA 0.628 52.765 52.037 0.166 0.000 0.705 151 A CB -1.834 17.238 19.000 0.119 0.000 1.036 151 A HN 0.559 nan 8.150 nan 0.000 0.366 152 S N -1.381 114.384 115.700 0.109 0.000 2.722 152 S HA 0.511 5.194 4.470 0.355 0.000 0.292 152 S C 1.515 176.074 174.600 -0.067 0.000 1.135 152 S CA 0.298 58.456 58.200 -0.070 0.000 1.003 152 S CB 0.909 64.060 63.200 -0.083 0.000 1.067 152 S HN 2.434 nan 8.310 nan 0.000 0.546 153 C N 0.191 119.303 119.300 -0.314 0.000 2.413 153 C HA -0.048 4.625 4.460 0.355 0.000 0.276 153 C C 2.493 177.421 174.990 -0.102 0.000 1.248 153 C CA 1.391 60.388 59.018 -0.035 0.000 1.742 153 C CB -2.340 25.466 27.740 0.110 0.000 2.017 153 C HN 0.905 nan 8.230 nan 0.000 0.481 154 T N 1.423 115.916 114.554 -0.102 0.000 2.737 154 T HA -0.116 4.447 4.350 0.355 0.000 0.265 154 T C 1.876 176.407 174.700 -0.281 0.000 1.038 154 T CA 2.396 64.306 62.100 -0.315 0.000 1.144 154 T CB -0.762 68.075 68.868 -0.051 0.000 0.866 154 T HN 0.718 nan 8.240 nan 0.000 0.434 155 T N 2.146 116.622 114.554 -0.129 0.000 2.788 155 T HA -0.095 4.468 4.350 0.355 0.000 0.268 155 T C 1.889 176.547 174.700 -0.072 0.000 1.044 155 T CA 1.239 63.286 62.100 -0.087 0.000 1.139 155 T CB -0.473 68.374 68.868 -0.034 0.000 0.867 155 T HN 0.389 nan 8.240 nan 0.000 0.454 156 N N -0.153 118.530 118.700 -0.029 0.000 2.381 156 N HA -0.035 4.918 4.740 0.355 0.000 0.182 156 N C 1.933 177.411 175.510 -0.054 0.000 1.025 156 N CA 0.667 53.727 53.050 0.017 0.000 0.888 156 N CB -0.212 38.362 38.487 0.144 0.000 0.965 156 N HN 0.438 nan 8.380 nan 0.000 0.438 157 C N -0.701 118.470 119.300 -0.215 0.000 2.519 157 C HA 0.230 4.903 4.460 0.355 0.000 0.281 157 C C 2.311 177.211 174.990 -0.151 0.000 1.331 157 C CA -0.058 58.811 59.018 -0.248 0.000 1.725 157 C CB -1.000 26.328 27.740 -0.686 0.000 2.079 157 C HN 0.439 nan 8.230 nan 0.000 0.496 158 L N 2.201 123.319 121.223 -0.176 0.000 2.095 158 L HA 0.262 4.815 4.340 0.355 0.000 0.204 158 L C 2.587 179.408 176.870 -0.082 0.000 1.080 158 L CA 2.433 57.202 54.840 -0.118 0.000 0.759 158 L CB -1.092 40.887 42.059 -0.134 0.000 0.914 158 L HN 0.344 nan 8.230 nan 0.000 0.439 159 A N 0.296 123.071 122.820 -0.074 0.000 1.902 159 A HA -0.072 4.461 4.320 0.355 0.000 0.217 159 A C 0.024 177.579 177.584 -0.048 0.000 1.181 159 A CA 1.816 53.816 52.037 -0.061 0.000 0.623 159 A CB -2.007 16.964 19.000 -0.049 0.000 0.818 159 A HN 0.454 nan 8.150 nan 0.000 0.443 160 P HA -0.069 nan 4.420 nan 0.000 0.217 160 P C 1.576 178.866 177.300 -0.016 0.000 1.150 160 P CA 1.035 64.129 63.100 -0.010 0.000 0.832 160 P CB -0.077 31.637 31.700 0.025 0.000 0.787 161 V N 0.157 120.069 119.914 -0.003 0.000 2.379 161 V HA -0.190 4.143 4.120 0.355 0.000 0.245 161 V C 2.475 178.534 176.094 -0.057 0.000 1.044 161 V CA 2.127 64.433 62.300 0.010 0.000 1.036 161 V CB -1.668 30.216 31.823 0.101 0.000 0.664 161 V HN 0.082 nan 8.190 nan 0.000 0.453 162 A N -0.869 121.896 122.820 -0.093 0.000 1.902 162 A HA -0.289 4.244 4.320 0.355 0.000 0.217 162 A C 2.246 179.749 177.584 -0.136 0.000 1.181 162 A CA 2.057 53.996 52.037 -0.163 0.000 0.623 162 A CB -0.522 18.383 19.000 -0.159 0.000 0.818 162 A HN 0.576 nan 8.150 nan 0.000 0.443 163 Q N -0.044 119.701 119.800 -0.092 0.000 1.993 163 Q HA -0.155 4.398 4.340 0.355 0.000 0.202 163 Q C 2.106 178.063 176.000 -0.071 0.000 0.984 163 Q CA 2.364 58.121 55.803 -0.075 0.000 0.837 163 Q CB -0.313 28.390 28.738 -0.058 0.000 0.902 163 Q HN 0.414 nan 8.270 nan 0.000 0.423 164 V N 1.689 121.563 119.914 -0.067 0.000 2.250 164 V HA -0.338 3.995 4.120 0.355 0.000 0.250 164 V C 2.529 178.581 176.094 -0.069 0.000 1.060 164 V CA 2.025 64.283 62.300 -0.069 0.000 1.030 164 V CB -0.797 30.975 31.823 -0.085 0.000 0.643 164 V HN 0.387 nan 8.190 nan 0.000 0.445 165 L N 0.029 121.206 121.223 -0.078 0.000 1.994 165 L HA -0.202 4.351 4.340 0.355 0.000 0.208 165 L C 2.521 179.359 176.870 -0.053 0.000 1.071 165 L CA 2.227 57.037 54.840 -0.050 0.000 0.745 165 L CB -0.979 41.051 42.059 -0.047 0.000 0.892 165 L HN 0.418 nan 8.230 nan 0.000 0.431 166 N N 0.478 119.115 118.700 -0.106 0.000 2.061 166 N HA -0.231 4.722 4.740 0.355 0.000 0.193 166 N C 1.465 176.952 175.510 -0.039 0.000 1.030 166 N CA 1.824 54.826 53.050 -0.079 0.000 0.856 166 N CB -0.167 38.262 38.487 -0.097 0.000 1.023 166 N HN 0.224 nan 8.380 nan 0.000 0.424 167 D N -1.402 118.973 120.400 -0.042 0.000 2.263 167 D HA -0.074 4.780 4.640 0.355 0.000 0.208 167 D C 1.380 177.668 176.300 -0.020 0.000 0.971 167 D CA 1.110 55.092 54.000 -0.030 0.000 0.867 167 D CB -0.248 40.532 40.800 -0.034 0.000 0.929 167 D HN 0.402 nan 8.370 nan 0.000 0.492 168 T N 0.178 114.722 114.554 -0.017 0.000 3.004 168 T HA 0.110 4.673 4.350 0.355 0.000 0.243 168 T C 1.860 176.566 174.700 0.011 0.000 1.020 168 T CA 0.278 62.373 62.100 -0.008 0.000 1.145 168 T CB 0.517 69.376 68.868 -0.015 0.000 0.876 168 T HN 0.291 nan 8.240 nan 0.000 0.449 169 I N -1.562 119.026 120.570 0.031 0.000 4.442 169 I HA 0.537 4.920 4.170 0.355 0.000 0.331 169 I C 0.438 176.596 176.117 0.069 0.000 1.364 169 I CA -0.199 61.133 61.300 0.054 0.000 1.207 169 I CB 0.343 38.392 38.000 0.081 0.000 1.298 169 I HN 0.303 nan 8.210 nan 0.000 0.463 170 G N 2.965 111.794 108.800 0.049 0.000 2.850 170 G HA2 -0.142 4.031 3.960 0.355 0.000 0.686 170 G HA3 -0.142 4.031 3.960 0.355 0.000 0.686 170 G C -1.038 173.914 174.900 0.087 0.000 1.164 170 G CA -0.406 44.720 45.100 0.044 0.000 0.826 170 G HN 0.369 nan 8.290 nan 0.000 0.586 171 I N 1.572 122.157 120.570 0.025 0.000 2.389 171 I HA 0.316 4.699 4.170 0.355 0.000 0.288 171 I C 1.236 177.390 176.117 0.062 0.000 0.999 171 I CA -0.605 60.719 61.300 0.040 0.000 1.129 171 I CB 1.835 39.713 38.000 -0.203 0.000 1.288 171 I HN 0.874 nan 8.210 nan 0.000 0.444 172 E N 5.483 125.757 120.200 0.124 0.000 2.086 172 E HA 0.089 4.652 4.350 0.355 0.000 0.190 172 E C 0.285 176.931 176.600 0.077 0.000 0.975 172 E CA 0.840 57.290 56.400 0.083 0.000 0.813 172 E CB 0.661 30.411 29.700 0.083 0.000 0.768 172 E HN 0.447 nan 8.360 nan 0.000 0.457 173 K N -0.907 119.565 120.400 0.120 0.000 2.580 173 K HA 0.406 4.939 4.320 0.355 0.000 0.258 173 K C -1.542 175.164 176.600 0.178 0.000 0.936 173 K CA -0.202 56.152 56.287 0.112 0.000 0.852 173 K CB 1.804 34.363 32.500 0.098 0.000 1.329 173 K HN 0.171 nan 8.250 nan 0.000 0.430 174 G N 2.065 110.956 108.800 0.152 0.000 2.672 174 G HA2 0.696 4.869 3.960 0.355 0.000 0.292 174 G HA3 0.696 4.869 3.960 0.355 0.000 0.292 174 G C -2.235 172.785 174.900 0.200 0.000 1.375 174 G CA -0.614 44.611 45.100 0.209 0.000 0.890 174 G HN 0.359 nan 8.290 nan 0.000 0.476 175 F N 1.058 121.052 119.950 0.073 0.000 2.551 175 F HA 0.790 5.530 4.527 0.355 0.000 0.316 175 F C -0.295 175.524 175.800 0.030 0.000 1.089 175 F CA -1.198 56.824 58.000 0.036 0.000 0.915 175 F CB 2.451 41.466 39.000 0.024 0.000 1.186 175 F HN 0.440 nan 8.300 nan 0.000 0.456 176 M N 5.373 124.538 119.600 -0.725 0.000 2.259 176 M HA 0.424 5.117 4.480 0.355 0.000 0.304 176 M C -1.668 174.413 176.300 -0.366 0.000 1.019 176 M CA -0.156 54.928 55.300 -0.360 0.000 0.922 176 M CB 1.759 34.185 32.600 -0.290 0.000 1.600 176 M HN 0.673 nan 8.290 nan 0.000 0.433 177 T N 2.721 117.249 114.554 -0.045 0.000 2.770 177 T HA 0.284 4.848 4.350 0.355 0.000 0.283 177 T C -0.306 174.388 174.700 -0.010 0.000 0.988 177 T CA -0.269 61.840 62.100 0.015 0.000 0.957 177 T CB 1.230 70.157 68.868 0.098 0.000 0.930 177 T HN 0.675 nan 8.240 nan 0.000 0.443 178 T N 3.906 118.461 114.554 0.003 0.000 2.733 178 T HA 0.499 5.062 4.350 0.355 0.000 0.294 178 T C -0.044 174.700 174.700 0.073 0.000 0.956 178 T CA -0.663 61.472 62.100 0.060 0.000 0.987 178 T CB -0.366 68.590 68.868 0.146 0.000 0.920 178 T HN 0.358 nan 8.240 nan 0.000 0.470 179 I N 6.612 127.208 120.570 0.044 0.000 2.337 179 I HA 0.325 4.709 4.170 0.355 0.000 0.291 179 I C 0.586 176.737 176.117 0.056 0.000 1.046 179 I CA -0.302 61.026 61.300 0.047 0.000 1.324 179 I CB 0.445 38.452 38.000 0.012 0.000 1.409 179 I HN 0.544 nan 8.210 nan 0.000 0.494 180 H N 4.660 123.724 119.070 -0.010 0.000 2.637 180 H HA 0.455 5.227 4.556 0.360 0.000 0.363 180 H C -0.627 174.686 175.328 -0.024 0.000 1.131 180 H CA -0.574 55.453 56.048 -0.035 0.000 1.183 180 H CB 2.026 31.788 29.762 -0.001 0.000 1.637 180 H HN 0.507 nan 8.280 nan 0.000 0.531 181 S N 2.923 118.546 115.700 -0.128 0.000 2.568 181 S HA 0.039 4.722 4.470 0.355 0.000 0.282 181 S C -0.352 174.337 174.600 0.148 0.000 1.338 181 S CA -0.352 57.804 58.200 -0.072 0.000 1.045 181 S CB -0.098 62.950 63.200 -0.253 0.000 0.873 181 S HN 0.440 nan 8.310 nan 0.000 0.516 182 Y N 0.864 121.233 120.300 0.115 0.000 2.511 182 Y HA 0.488 5.254 4.550 0.359 0.000 0.347 182 Y C 0.804 176.771 175.900 0.112 0.000 1.257 182 Y CA -0.644 57.518 58.100 0.103 0.000 1.469 182 Y CB -0.272 38.226 38.460 0.063 0.000 1.353 182 Y HN 0.612 nan 8.280 nan 0.000 0.617 183 T N -2.175 112.556 114.554 0.294 0.000 2.742 183 T HA 0.524 5.087 4.350 0.355 0.000 0.282 183 T C 1.053 175.873 174.700 0.199 0.000 1.025 183 T CA -0.584 61.637 62.100 0.202 0.000 1.020 183 T CB 1.127 70.072 68.868 0.129 0.000 1.317 183 T HN 0.864 nan 8.240 nan 0.000 0.538 184 G N 0.337 109.224 108.800 0.146 0.000 2.498 184 G HA2 -0.095 4.079 3.960 0.355 0.000 0.219 184 G HA3 -0.095 4.079 3.960 0.355 0.000 0.219 184 G C 0.974 175.940 174.900 0.109 0.000 1.119 184 G CA 0.923 46.098 45.100 0.124 0.000 0.766 184 G HN 0.961 nan 8.290 nan 0.000 0.552 185 D N -0.256 120.210 120.400 0.110 0.000 2.328 185 D HA 0.015 4.868 4.640 0.355 0.000 0.226 185 D C 0.549 176.955 176.300 0.177 0.000 1.066 185 D CA 0.045 54.123 54.000 0.130 0.000 0.861 185 D CB 0.138 41.013 40.800 0.125 0.000 0.912 185 D HN 0.319 nan 8.370 nan 0.000 0.521 186 Q N 1.090 120.966 119.800 0.128 0.000 2.248 186 Q HA 0.472 5.025 4.340 0.355 0.000 0.263 186 Q C -2.384 173.655 176.000 0.065 0.000 1.007 186 Q CA -1.844 54.010 55.803 0.085 0.000 0.877 186 Q CB 1.926 30.688 28.738 0.040 0.000 1.315 186 Q HN 0.103 nan 8.270 nan 0.000 0.454 187 P HA 0.072 nan 4.420 nan 0.000 0.283 187 P C 0.137 177.412 177.300 -0.041 0.000 1.271 187 P CA -0.395 62.717 63.100 0.020 0.000 0.841 187 P CB 1.224 32.947 31.700 0.038 0.000 1.122 188 T N -1.293 113.239 114.554 -0.037 0.000 2.821 188 T HA 0.026 4.589 4.350 0.355 0.000 0.267 188 T C 0.854 175.518 174.700 -0.061 0.000 1.046 188 T CA 0.893 62.952 62.100 -0.069 0.000 1.139 188 T CB -0.199 68.644 68.868 -0.042 0.000 0.871 188 T HN 0.148 nan 8.240 nan 0.000 0.454 189 L N 1.094 122.298 121.223 -0.032 0.000 2.350 189 L HA 0.507 5.060 4.340 0.355 0.000 0.260 189 L C -1.116 175.747 176.870 -0.011 0.000 1.015 189 L CA -1.224 53.602 54.840 -0.023 0.000 0.821 189 L CB 1.873 43.924 42.059 -0.013 0.000 1.370 189 L HN 0.070 nan 8.230 nan 0.000 0.416 190 D N 1.232 121.627 120.400 -0.009 0.000 2.570 190 D HA 0.292 5.146 4.640 0.355 0.000 0.243 190 D C 0.231 176.537 176.300 0.010 0.000 1.171 190 D CA 0.820 54.819 54.000 -0.001 0.000 0.879 190 D CB 0.478 41.276 40.800 -0.004 0.000 1.143 190 D HN 0.464 nan 8.370 nan 0.000 0.511 191 T N 1.279 115.847 114.554 0.024 0.000 2.802 191 T HA 0.340 4.903 4.350 0.355 0.000 0.311 191 T C -0.662 174.073 174.700 0.058 0.000 1.405 191 T CA -0.894 61.226 62.100 0.034 0.000 1.016 191 T CB 0.976 69.864 68.868 0.033 0.000 1.352 191 T HN 0.281 nan 8.240 nan 0.000 0.498 192 M N 4.075 123.702 119.600 0.046 0.000 2.243 192 M HA 0.202 4.895 4.480 0.355 0.000 0.365 192 M C -0.616 175.744 176.300 0.101 0.000 1.327 192 M CA 0.918 56.250 55.300 0.053 0.000 0.918 192 M CB -0.380 32.234 32.600 0.023 0.000 1.894 192 M HN 0.675 nan 8.290 nan 0.000 0.473 193 H N 3.822 122.891 119.070 -0.002 0.000 3.042 193 H HA 0.246 5.015 4.556 0.356 0.000 0.346 193 H C -0.524 174.805 175.328 0.001 0.000 1.294 193 H CA -0.200 55.850 56.048 0.003 0.000 1.141 193 H CB 1.220 30.987 29.762 0.009 0.000 1.872 193 H HN 0.886 nan 8.280 nan 0.000 0.541 194 K N 1.123 121.574 120.400 0.085 0.000 2.432 194 K HA -0.007 4.526 4.320 0.355 0.000 0.196 194 K C -0.402 176.319 176.600 0.202 0.000 1.038 194 K CA 0.805 57.156 56.287 0.106 0.000 0.986 194 K CB 0.410 32.917 32.500 0.011 0.000 0.782 194 K HN 0.219 nan 8.250 nan 0.000 0.485 195 D N 0.398 121.044 120.400 0.410 0.000 2.492 195 D HA 0.124 4.977 4.640 0.355 0.000 0.248 195 D C 0.460 176.773 176.300 0.021 0.000 1.101 195 D CA -0.736 53.363 54.000 0.165 0.000 0.840 195 D CB 1.581 42.470 40.800 0.149 0.000 1.209 195 D HN -0.114 nan 8.370 nan 0.000 0.524 196 L N 3.609 124.800 121.223 -0.053 0.000 2.275 196 L HA -0.051 4.502 4.340 0.355 0.000 0.215 196 L C 1.240 177.997 176.870 -0.187 0.000 1.119 196 L CA 1.346 56.101 54.840 -0.143 0.000 0.790 196 L CB -0.995 40.932 42.059 -0.220 0.000 0.919 196 L HN 0.594 nan 8.230 nan 0.000 0.443 197 Y N -0.476 119.786 120.300 -0.063 0.000 2.176 197 Y HA -0.072 4.693 4.550 0.358 0.000 0.291 197 Y C 2.451 178.269 175.900 -0.136 0.000 1.122 197 Y CA 1.032 59.088 58.100 -0.073 0.000 1.128 197 Y CB -0.377 38.051 38.460 -0.054 0.000 1.005 197 Y HN 0.005 nan 8.280 nan 0.000 0.509 198 R N 0.083 120.534 120.500 -0.082 0.000 2.323 198 R HA 0.094 4.647 4.340 0.355 0.000 0.198 198 R C 1.871 177.911 176.300 -0.434 0.000 0.988 198 R CA 0.514 56.430 56.100 -0.308 0.000 1.041 198 R CB -0.217 29.792 30.300 -0.486 0.000 0.926 198 R HN 0.244 nan 8.270 nan 0.000 0.476 199 A N 0.981 123.648 122.820 -0.254 0.000 2.206 199 A HA -0.001 4.532 4.320 0.355 0.000 0.211 199 A C 0.564 178.128 177.584 -0.032 0.000 1.158 199 A CA 0.496 52.490 52.037 -0.072 0.000 0.761 199 A CB 0.087 19.090 19.000 0.005 0.000 0.801 199 A HN 0.007 nan 8.150 nan 0.000 0.473 200 R N -0.194 120.282 120.500 -0.041 0.000 2.500 200 R HA 0.548 5.101 4.340 0.355 0.000 0.277 200 R C 0.207 176.489 176.300 -0.030 0.000 1.026 200 R CA -0.019 56.069 56.100 -0.019 0.000 1.058 200 R CB 0.249 30.550 30.300 0.001 0.000 1.078 200 R HN 0.188 nan 8.270 nan 0.000 0.509 201 A N 1.479 124.280 122.820 -0.031 0.000 2.580 201 A HA 0.199 4.732 4.320 0.355 0.000 0.244 201 A C 1.288 178.820 177.584 -0.087 0.000 1.045 201 A CA 0.757 52.760 52.037 -0.057 0.000 0.761 201 A CB -0.003 18.968 19.000 -0.047 0.000 0.962 201 A HN 0.858 nan 8.150 nan 0.000 0.512 202 A N 2.900 125.624 122.820 -0.161 0.000 1.929 202 A HA 0.281 4.815 4.320 0.355 0.000 0.216 202 A C 1.983 179.391 177.584 -0.293 0.000 1.176 202 A CA 1.644 53.537 52.037 -0.240 0.000 0.628 202 A CB -0.365 18.404 19.000 -0.386 0.000 0.816 202 A HN 1.762 nan 8.150 nan 0.000 0.444 203 A N -1.095 121.530 122.820 -0.324 0.000 2.337 203 A HA 0.531 5.064 4.320 0.355 0.000 0.227 203 A C 1.427 178.984 177.584 -0.045 0.000 1.259 203 A CA 0.054 51.984 52.037 -0.178 0.000 0.870 203 A CB -0.290 18.605 19.000 -0.175 0.000 0.927 203 A HN 0.408 nan 8.150 nan 0.000 0.497 204 L N -1.555 119.642 121.223 -0.044 0.000 2.672 204 L HA 0.254 4.807 4.340 0.355 0.000 0.236 204 L C 0.288 177.162 176.870 0.007 0.000 1.092 204 L CA 0.258 55.090 54.840 -0.013 0.000 0.887 204 L CB 0.478 42.525 42.059 -0.021 0.000 1.168 204 L HN 0.214 nan 8.230 nan 0.000 0.502 205 S N -0.378 115.331 115.700 0.014 0.000 2.588 205 S HA 0.554 5.237 4.470 0.355 0.000 0.275 205 S C -0.477 174.148 174.600 0.042 0.000 1.130 205 S CA -0.618 57.598 58.200 0.027 0.000 0.855 205 S CB 2.330 65.545 63.200 0.026 0.000 1.116 205 S HN -0.012 nan 8.310 nan 0.000 0.472 206 M N 2.512 122.136 119.600 0.040 0.000 2.143 206 M HA 0.380 5.073 4.480 0.355 0.000 0.348 206 M C -1.002 175.318 176.300 0.032 0.000 1.375 206 M CA 0.409 55.733 55.300 0.039 0.000 1.124 206 M CB -0.221 32.399 32.600 0.032 0.000 1.669 206 M HN 0.400 nan 8.290 nan 0.000 0.469 207 I N 6.153 126.738 120.570 0.025 0.000 2.390 207 I HA 0.335 4.718 4.170 0.355 0.000 0.283 207 I C -2.227 173.842 176.117 -0.080 0.000 1.016 207 I CA -2.122 59.183 61.300 0.009 0.000 1.151 207 I CB 1.509 39.527 38.000 0.030 0.000 1.293 207 I HN 0.311 nan 8.210 nan 0.000 0.458 208 P HA 0.140 nan 4.420 nan 0.000 0.268 208 P C -0.306 176.671 177.300 -0.538 0.000 1.204 208 P CA 0.165 63.053 63.100 -0.354 0.000 0.768 208 P CB 0.965 32.382 31.700 -0.472 0.000 0.842 209 T N 1.075 115.437 114.554 -0.321 0.000 2.792 209 T HA 0.401 4.964 4.350 0.355 0.000 0.303 209 T C -0.955 173.661 174.700 -0.140 0.000 1.310 209 T CA -0.509 61.441 62.100 -0.251 0.000 1.007 209 T CB 0.918 69.705 68.868 -0.134 0.000 1.335 209 T HN 0.140 nan 8.240 nan 0.000 0.504 210 S N 1.138 116.790 115.700 -0.079 0.000 2.523 210 S HA 0.608 5.291 4.470 0.355 0.000 0.275 210 S C -0.496 174.077 174.600 -0.044 0.000 1.281 210 S CA -0.087 58.091 58.200 -0.036 0.000 1.050 210 S CB 0.381 63.585 63.200 0.007 0.000 0.937 210 S HN 0.785 nan 8.310 nan 0.000 0.492 211 T N 2.460 116.986 114.554 -0.046 0.000 2.956 211 T HA 0.560 5.123 4.350 0.355 0.000 0.312 211 T C 0.630 175.297 174.700 -0.055 0.000 1.151 211 T CA -0.184 61.883 62.100 -0.055 0.000 1.024 211 T CB 1.119 69.946 68.868 -0.069 0.000 1.140 211 T HN 0.639 nan 8.240 nan 0.000 0.473 212 G N 1.513 110.285 108.800 -0.047 0.000 3.189 212 G HA2 0.407 4.580 3.960 0.355 0.000 0.225 212 G HA3 0.407 4.580 3.960 0.355 0.000 0.225 212 G C 1.458 176.323 174.900 -0.057 0.000 1.159 212 G CA 0.547 45.620 45.100 -0.044 0.000 0.763 212 G HN 0.961 nan 8.290 nan 0.000 0.549 213 A N 1.026 123.804 122.820 -0.070 0.000 1.978 213 A HA 0.201 4.735 4.320 0.355 0.000 0.220 213 A C 2.686 180.213 177.584 -0.094 0.000 1.170 213 A CA 2.135 54.126 52.037 -0.077 0.000 0.636 213 A CB -0.411 18.539 19.000 -0.084 0.000 0.810 213 A HN 0.628 nan 8.150 nan 0.000 0.448 214 A N -0.634 122.114 122.820 -0.119 0.000 1.897 214 A HA -0.068 4.465 4.320 0.355 0.000 0.215 214 A C 2.136 179.661 177.584 -0.097 0.000 1.181 214 A CA 1.675 53.630 52.037 -0.137 0.000 0.620 214 A CB -0.365 18.509 19.000 -0.211 0.000 0.821 214 A HN 0.482 nan 8.150 nan 0.000 0.443 215 K N -0.288 120.065 120.400 -0.078 0.000 2.097 215 K HA -0.041 4.492 4.320 0.355 0.000 0.205 215 K C 2.063 178.637 176.600 -0.044 0.000 1.050 215 K CA 1.041 57.297 56.287 -0.050 0.000 0.938 215 K CB -0.237 32.242 32.500 -0.035 0.000 0.718 215 K HN 0.382 nan 8.250 nan 0.000 0.442 216 A N 0.592 123.384 122.820 -0.046 0.000 2.067 216 A HA -0.060 4.473 4.320 0.355 0.000 0.219 216 A C 2.109 179.668 177.584 -0.041 0.000 1.158 216 A CA 0.910 52.925 52.037 -0.036 0.000 0.661 216 A CB -0.342 18.640 19.000 -0.029 0.000 0.801 216 A HN 0.144 nan 8.150 nan 0.000 0.452 217 V N 0.095 119.976 119.914 -0.055 0.000 2.332 217 V HA -0.236 4.097 4.120 0.355 0.000 0.248 217 V C 2.723 178.786 176.094 -0.052 0.000 1.055 217 V CA 1.963 64.227 62.300 -0.059 0.000 1.038 217 V CB -1.277 30.500 31.823 -0.077 0.000 0.651 217 V HN 0.623 nan 8.190 nan 0.000 0.450 218 G N 0.274 109.045 108.800 -0.048 0.000 2.564 218 G HA2 -0.154 4.019 3.960 0.355 0.000 0.217 218 G HA3 -0.154 4.019 3.960 0.355 0.000 0.217 218 G C 1.035 175.915 174.900 -0.033 0.000 1.120 218 G CA 1.127 46.203 45.100 -0.040 0.000 0.752 218 G HN 0.621 nan 8.290 nan 0.000 0.558 219 L N -0.967 120.236 121.223 -0.033 0.000 3.358 219 L HA 0.413 4.967 4.340 0.355 0.000 0.301 219 L C 1.098 177.947 176.870 -0.034 0.000 1.276 219 L CA -0.312 54.511 54.840 -0.029 0.000 1.028 219 L CB 0.072 42.117 42.059 -0.023 0.000 1.421 219 L HN -0.030 nan 8.230 nan 0.000 0.604 220 V N -2.389 117.502 119.914 -0.039 0.000 3.565 220 V HA 0.382 4.715 4.120 0.355 0.000 0.260 220 V C 0.838 176.906 176.094 -0.044 0.000 1.231 220 V CA 0.322 62.597 62.300 -0.042 0.000 1.100 220 V CB -0.007 31.791 31.823 -0.042 0.000 0.807 220 V HN 0.241 nan 8.190 nan 0.000 0.454 221 L N 1.082 122.279 121.223 -0.043 0.000 2.481 221 L HA 0.408 4.961 4.340 0.355 0.000 0.255 221 L C -2.018 174.829 176.870 -0.038 0.000 1.192 221 L CA -1.353 53.461 54.840 -0.044 0.000 0.924 221 L CB 2.076 44.103 42.059 -0.053 0.000 1.179 221 L HN 0.011 nan 8.230 nan 0.000 0.491 222 P HA -0.217 nan 4.420 nan 0.000 0.216 222 P C 0.926 178.212 177.300 -0.024 0.000 1.154 222 P CA 1.354 64.439 63.100 -0.024 0.000 0.865 222 P CB 0.292 31.980 31.700 -0.019 0.000 0.789 223 E N -0.748 119.436 120.200 -0.026 0.000 2.333 223 E HA -0.142 4.421 4.350 0.355 0.000 0.200 223 E C 1.423 178.006 176.600 -0.029 0.000 1.010 223 E CA 0.829 57.215 56.400 -0.025 0.000 0.841 223 E CB -0.856 28.827 29.700 -0.028 0.000 0.757 223 E HN 0.318 nan 8.360 nan 0.000 0.508 224 L N 0.166 121.368 121.223 -0.036 0.000 2.728 224 L HA 0.150 4.704 4.340 0.355 0.000 0.238 224 L C 0.705 177.556 176.870 -0.033 0.000 1.143 224 L CA -0.410 54.405 54.840 -0.041 0.000 0.937 224 L CB 0.200 42.221 42.059 -0.063 0.000 1.225 224 L HN -0.013 nan 8.230 nan 0.000 0.507 225 K N 1.114 121.500 120.400 -0.025 0.000 2.530 225 K HA -0.005 4.528 4.320 0.355 0.000 0.280 225 K C 1.199 177.792 176.600 -0.012 0.000 1.004 225 K CA 1.087 57.363 56.287 -0.018 0.000 1.071 225 K CB 0.349 32.841 32.500 -0.013 0.000 0.876 225 K HN 0.296 nan 8.250 nan 0.000 0.487 226 G N 3.564 112.358 108.800 -0.010 0.000 2.175 226 G HA2 -0.325 3.849 3.960 0.355 0.000 0.265 226 G HA3 -0.325 3.849 3.960 0.355 0.000 0.265 226 G C 0.636 175.539 174.900 0.005 0.000 0.979 226 G CA 0.990 46.090 45.100 -0.000 0.000 0.663 226 G HN 0.762 nan 8.290 nan 0.000 0.533 227 K N -0.937 119.462 120.400 -0.003 0.000 2.361 227 K HA 0.418 4.951 4.320 0.355 0.000 0.194 227 K C 0.712 177.317 176.600 0.009 0.000 1.032 227 K CA 0.286 56.577 56.287 0.006 0.000 1.048 227 K CB 0.388 32.884 32.500 -0.005 0.000 0.842 227 K HN 0.410 nan 8.250 nan 0.000 0.526 228 L N 0.636 121.850 121.223 -0.015 0.000 2.386 228 L HA 0.421 4.974 4.340 0.355 0.000 0.271 228 L C -0.939 175.898 176.870 -0.056 0.000 0.993 228 L CA -1.012 53.807 54.840 -0.035 0.000 0.819 228 L CB 1.795 43.805 42.059 -0.082 0.000 1.294 228 L HN -0.147 nan 8.230 nan 0.000 0.414 229 D N 0.448 120.798 120.400 -0.084 0.000 2.477 229 D HA 0.864 5.717 4.640 0.355 0.000 0.234 229 D C -0.541 175.381 176.300 -0.631 0.000 1.048 229 D CA -0.116 53.795 54.000 -0.149 0.000 0.959 229 D CB 2.705 43.573 40.800 0.114 0.000 1.408 229 D HN 0.692 nan 8.370 nan 0.000 0.496 230 G N -0.994 107.426 108.800 -0.633 0.000 2.495 230 G HA2 0.619 4.792 3.960 0.355 0.000 0.294 230 G HA3 0.619 4.792 3.960 0.355 0.000 0.294 230 G C -1.295 173.397 174.900 -0.347 0.000 1.397 230 G CA -0.075 44.486 45.100 -0.899 0.000 0.790 230 G HN 0.948 nan 8.290 nan 0.000 0.486 231 V N -4.104 115.683 119.914 -0.212 0.000 3.258 231 V HA 1.002 5.335 4.120 0.355 0.000 0.298 231 V C -0.349 175.722 176.094 -0.039 0.000 1.489 231 V CA -0.520 61.755 62.300 -0.042 0.000 1.062 231 V CB 1.012 32.885 31.823 0.083 0.000 1.116 231 V HN 2.489 nan 8.190 nan 0.000 0.464 232 A N 0.376 123.174 122.820 -0.036 0.000 2.469 232 A HA 0.986 5.519 4.320 0.355 0.000 0.299 232 A C -1.127 176.438 177.584 -0.033 0.000 1.098 232 A CA -0.801 51.222 52.037 -0.023 0.000 0.737 232 A CB 1.740 20.717 19.000 -0.038 0.000 1.312 232 A HN 1.082 nan 8.150 nan 0.000 0.414 233 I N 1.949 122.520 120.570 0.002 0.000 2.468 233 I HA 0.323 4.706 4.170 0.355 0.000 0.285 233 I C -0.263 175.880 176.117 0.042 0.000 1.039 233 I CA -0.638 60.661 61.300 -0.003 0.000 1.074 233 I CB 1.691 39.695 38.000 0.007 0.000 1.228 233 I HN 0.610 nan 8.210 nan 0.000 0.436 234 R N 5.432 125.957 120.500 0.041 0.000 2.441 234 R HA 0.646 5.199 4.340 0.355 0.000 0.284 234 R C -0.396 175.967 176.300 0.104 0.000 1.070 234 R CA -0.461 55.699 56.100 0.100 0.000 1.047 234 R CB 1.847 32.208 30.300 0.101 0.000 1.016 234 R HN 0.519 nan 8.270 nan 0.000 0.477 235 V N -0.791 119.206 119.914 0.137 0.000 3.160 235 V HA 0.479 4.812 4.120 0.355 0.000 0.310 235 V C -2.584 173.640 176.094 0.217 0.000 1.181 235 V CA -2.631 59.750 62.300 0.134 0.000 1.047 235 V CB 2.410 34.289 31.823 0.094 0.000 1.068 235 V HN 0.456 nan 8.190 nan 0.000 0.441 236 P HA 0.204 nan 4.420 nan 0.000 0.232 236 P C -0.144 177.317 177.300 0.268 0.000 1.738 236 P CA 0.531 63.820 63.100 0.316 0.000 0.948 236 P CB -0.857 30.946 31.700 0.171 0.000 1.943 237 T N -3.242 111.385 114.554 0.122 0.000 2.908 237 T HA 0.499 5.063 4.350 0.355 0.000 0.290 237 T C -2.325 172.050 174.700 -0.543 0.000 1.034 237 T CA -2.418 59.634 62.100 -0.082 0.000 1.010 237 T CB 2.482 71.320 68.868 -0.051 0.000 1.068 237 T HN -0.149 nan 8.240 nan 0.000 0.481 238 P HA 0.237 nan 4.420 nan 0.000 0.252 238 P C -0.212 176.860 177.300 -0.380 0.000 1.218 238 P CA 0.231 62.921 63.100 -0.684 0.000 0.807 238 P CB 0.154 31.687 31.700 -0.279 0.000 1.072 239 N N -1.230 117.315 118.700 -0.257 0.000 3.043 239 N HA 0.352 5.305 4.740 0.355 0.000 0.243 239 N C -1.886 173.526 175.510 -0.164 0.000 1.347 239 N CA -0.327 52.614 53.050 -0.181 0.000 0.896 239 N CB 1.239 39.645 38.487 -0.134 0.000 1.501 239 N HN -0.289 nan 8.380 nan 0.000 0.504 240 V N 0.216 120.023 119.914 -0.179 0.000 3.313 240 V HA -0.053 4.280 4.120 0.355 0.000 0.477 240 V C -0.780 175.134 176.094 -0.299 0.000 0.682 240 V CA 0.179 62.370 62.300 -0.182 0.000 2.019 240 V CB -1.286 30.500 31.823 -0.061 0.000 2.473 240 V HN 0.813 nan 8.190 nan 0.000 0.500 241 S N 2.174 117.576 115.700 -0.496 0.000 2.697 241 S HA 0.936 5.619 4.470 0.355 0.000 0.289 241 S C -0.705 173.598 174.600 -0.496 0.000 1.149 241 S CA -0.358 57.431 58.200 -0.686 0.000 0.850 241 S CB 2.613 64.999 63.200 -1.357 0.000 1.151 241 S HN 1.373 nan 8.310 nan 0.000 0.491 242 V N 1.125 120.884 119.914 -0.259 0.000 3.049 242 V HA 0.672 5.006 4.120 0.355 0.000 0.309 242 V C -1.522 174.595 176.094 0.039 0.000 1.148 242 V CA -0.483 61.723 62.300 -0.157 0.000 0.990 242 V CB 2.225 33.694 31.823 -0.590 0.000 1.039 242 V HN 0.678 nan 8.190 nan 0.000 0.430 243 V N 4.080 123.973 119.914 -0.036 0.000 2.417 243 V HA 0.517 4.850 4.120 0.355 0.000 0.291 243 V C -0.844 175.150 176.094 -0.167 0.000 1.024 243 V CA -0.425 61.840 62.300 -0.057 0.000 0.861 243 V CB 1.799 33.590 31.823 -0.054 0.000 0.985 243 V HN 0.889 nan 8.190 nan 0.000 0.436 244 D N 4.738 125.067 120.400 -0.118 0.000 2.453 244 D HA 0.441 5.294 4.640 0.355 0.000 0.238 244 D C -1.115 175.167 176.300 -0.030 0.000 1.088 244 D CA -0.280 53.657 54.000 -0.106 0.000 0.854 244 D CB 1.624 42.365 40.800 -0.099 0.000 1.076 244 D HN 0.340 nan 8.370 nan 0.000 0.533 245 L N 3.181 124.402 121.223 -0.003 0.000 2.341 245 L HA 0.619 5.172 4.340 0.355 0.000 0.278 245 L C -0.900 176.063 176.870 0.155 0.000 1.005 245 L CA -0.099 54.790 54.840 0.081 0.000 0.818 245 L CB 2.212 44.329 42.059 0.096 0.000 1.259 245 L HN 0.218 nan 8.230 nan 0.000 0.418 246 T N 6.033 120.703 114.554 0.193 0.000 2.841 246 T HA 0.731 5.294 4.350 0.355 0.000 0.285 246 T C -1.096 173.754 174.700 0.249 0.000 0.991 246 T CA -0.132 62.059 62.100 0.152 0.000 0.966 246 T CB 0.675 69.598 68.868 0.092 0.000 0.962 246 T HN 0.475 nan 8.240 nan 0.000 0.438 247 F N 1.754 121.728 119.950 0.040 0.000 2.662 247 F HA 0.783 5.517 4.527 0.344 0.000 0.312 247 F C -1.671 174.146 175.800 0.028 0.000 1.113 247 F CA -1.610 56.413 58.000 0.038 0.000 0.951 247 F CB 0.954 39.972 39.000 0.030 0.000 1.344 247 F HN 0.167 nan 8.300 nan 0.000 0.462 248 I N 2.888 123.551 120.570 0.155 0.000 2.315 248 I HA 0.508 4.891 4.170 0.355 0.000 0.291 248 I C 0.717 176.947 176.117 0.189 0.000 1.006 248 I CA -0.747 60.586 61.300 0.056 0.000 1.265 248 I CB 0.467 38.509 38.000 0.071 0.000 1.387 248 I HN 0.926 nan 8.210 nan 0.000 0.475 249 A N 6.721 129.575 122.820 0.057 0.000 2.310 249 A HA 0.292 4.825 4.320 0.355 0.000 0.260 249 A C 1.071 178.718 177.584 0.105 0.000 1.112 249 A CA -0.124 52.011 52.037 0.163 0.000 0.804 249 A CB 0.406 19.451 19.000 0.076 0.000 1.081 249 A HN 0.749 nan 8.150 nan 0.000 0.499 250 K N -0.691 119.767 120.400 0.097 0.000 2.393 250 K HA 0.082 4.615 4.320 0.355 0.000 0.193 250 K C 0.524 177.147 176.600 0.038 0.000 1.026 250 K CA 0.553 56.876 56.287 0.060 0.000 1.064 250 K CB 0.127 32.658 32.500 0.053 0.000 0.833 250 K HN 0.730 nan 8.250 nan 0.000 0.521 251 R N -1.041 119.480 120.500 0.036 0.000 2.747 251 R HA 0.290 4.843 4.340 0.355 0.000 0.272 251 R C -1.456 174.852 176.300 0.014 0.000 1.032 251 R CA -0.941 55.172 56.100 0.021 0.000 0.896 251 R CB 0.683 30.995 30.300 0.020 0.000 1.253 251 R HN -0.192 nan 8.270 nan 0.000 0.461 252 E N 0.724 120.928 120.200 0.005 0.000 2.344 252 E HA 0.128 4.692 4.350 0.355 0.000 0.270 252 E C -0.859 175.741 176.600 0.000 0.000 1.021 252 E CA 0.402 56.800 56.400 -0.002 0.000 0.887 252 E CB 1.295 30.992 29.700 -0.005 0.000 0.997 252 E HN 0.448 nan 8.360 nan 0.000 0.429 253 T N 1.510 116.060 114.554 -0.007 0.000 2.742 253 T HA 0.592 5.155 4.350 0.355 0.000 0.282 253 T C -0.923 173.772 174.700 -0.008 0.000 1.025 253 T CA -0.387 61.711 62.100 -0.002 0.000 1.020 253 T CB 1.531 70.404 68.868 0.010 0.000 1.317 253 T HN 0.582 nan 8.240 nan 0.000 0.538 254 T N -1.169 113.385 114.554 -0.001 0.000 2.883 254 T HA 0.516 5.080 4.350 0.355 0.000 0.296 254 T C 1.218 175.924 174.700 0.009 0.000 1.117 254 T CA -0.499 61.601 62.100 -0.001 0.000 1.006 254 T CB 1.002 69.871 68.868 0.002 0.000 1.191 254 T HN 0.251 nan 8.240 nan 0.000 0.508 255 V N 1.284 121.206 119.914 0.013 0.000 2.324 255 V HA -0.184 4.149 4.120 0.355 0.000 0.250 255 V C 2.650 178.766 176.094 0.037 0.000 1.060 255 V CA 2.413 64.732 62.300 0.032 0.000 1.042 255 V CB -1.018 30.824 31.823 0.033 0.000 0.650 255 V HN 0.946 nan 8.190 nan 0.000 0.450 256 E N -0.177 120.036 120.200 0.021 0.000 2.051 256 E HA -0.231 4.333 4.350 0.355 0.000 0.192 256 E C 2.247 178.844 176.600 -0.005 0.000 0.991 256 E CA 1.533 57.939 56.400 0.009 0.000 0.799 256 E CB -0.274 29.430 29.700 0.006 0.000 0.748 256 E HN 0.718 nan 8.360 nan 0.000 0.449 257 E N 0.252 120.450 120.200 -0.003 0.000 2.106 257 E HA -0.147 4.416 4.350 0.355 0.000 0.192 257 E C 1.950 178.539 176.600 -0.018 0.000 0.984 257 E CA 0.945 57.338 56.400 -0.012 0.000 0.806 257 E CB 0.150 29.848 29.700 -0.003 0.000 0.750 257 E HN 0.075 nan 8.360 nan 0.000 0.458 258 V N 1.583 121.501 119.914 0.006 0.000 2.295 258 V HA -0.305 4.029 4.120 0.355 0.000 0.246 258 V C 1.885 177.939 176.094 -0.065 0.000 1.049 258 V CA 2.304 64.613 62.300 0.014 0.000 1.024 258 V CB -0.707 31.172 31.823 0.093 0.000 0.648 258 V HN 0.354 nan 8.190 nan 0.000 0.447 259 N N 0.764 119.446 118.700 -0.031 0.000 2.120 259 N HA -0.211 4.742 4.740 0.355 0.000 0.188 259 N C 1.628 177.018 175.510 -0.200 0.000 1.024 259 N CA 1.569 54.567 53.050 -0.085 0.000 0.852 259 N CB -0.237 38.260 38.487 0.016 0.000 1.003 259 N HN 0.777 nan 8.380 nan 0.000 0.424 260 N N 0.584 119.199 118.700 -0.141 0.000 2.409 260 N HA 0.017 4.970 4.740 0.355 0.000 0.179 260 N C 1.556 176.971 175.510 -0.158 0.000 1.032 260 N CA 0.775 53.730 53.050 -0.159 0.000 0.898 260 N CB -0.038 38.390 38.487 -0.099 0.000 0.971 260 N HN 0.087 nan 8.380 nan 0.000 0.441 261 A N 1.025 123.762 122.820 -0.139 0.000 1.978 261 A HA -0.065 4.468 4.320 0.355 0.000 0.220 261 A C 2.121 179.593 177.584 -0.187 0.000 1.170 261 A CA 1.088 53.048 52.037 -0.129 0.000 0.636 261 A CB -0.588 18.353 19.000 -0.097 0.000 0.810 261 A HN 0.375 nan 8.150 nan 0.000 0.448 262 I N -0.661 119.726 120.570 -0.304 0.000 2.233 262 I HA -0.151 4.232 4.170 0.355 0.000 0.243 262 I C 2.537 178.474 176.117 -0.299 0.000 1.093 262 I CA 1.186 62.252 61.300 -0.390 0.000 1.380 262 I CB -1.224 36.288 38.000 -0.813 0.000 1.067 262 I HN 0.363 nan 8.210 nan 0.000 0.413 263 R N 0.686 120.935 120.500 -0.417 0.000 2.117 263 R HA -0.217 4.336 4.340 0.355 0.000 0.243 263 R C 2.138 178.361 176.300 -0.128 0.000 1.143 263 R CA 1.545 57.363 56.100 -0.469 0.000 0.968 263 R CB -0.234 29.699 30.300 -0.611 0.000 0.863 263 R HN 0.445 nan 8.270 nan 0.000 0.444 264 E N 0.003 120.136 120.200 -0.113 0.000 2.107 264 E HA -0.107 4.456 4.350 0.355 0.000 0.191 264 E C 1.980 178.570 176.600 -0.016 0.000 0.982 264 E CA 0.971 57.343 56.400 -0.047 0.000 0.809 264 E CB 0.025 29.692 29.700 -0.055 0.000 0.756 264 E HN 0.368 nan 8.360 nan 0.000 0.459 265 A N 1.032 123.833 122.820 -0.032 0.000 1.898 265 A HA -0.084 4.449 4.320 0.355 0.000 0.216 265 A C 2.335 179.945 177.584 0.043 0.000 1.181 265 A CA 1.603 53.636 52.037 -0.006 0.000 0.620 265 A CB -0.637 18.345 19.000 -0.030 0.000 0.819 265 A HN 0.316 nan 8.150 nan 0.000 0.442 266 A N 0.041 122.905 122.820 0.074 0.000 1.930 266 A HA -0.151 4.382 4.320 0.355 0.000 0.217 266 A C 1.815 179.504 177.584 0.175 0.000 1.175 266 A CA 1.713 53.849 52.037 0.166 0.000 0.627 266 A CB -0.469 18.722 19.000 0.318 0.000 0.815 266 A HN 0.528 nan 8.150 nan 0.000 0.443 267 N N -0.393 118.403 118.700 0.160 0.000 2.424 267 N HA 0.060 5.013 4.740 0.355 0.000 0.178 267 N C 1.296 176.856 175.510 0.083 0.000 1.060 267 N CA 0.986 54.117 53.050 0.135 0.000 0.901 267 N CB -0.005 38.569 38.487 0.144 0.000 0.979 267 N HN 0.466 nan 8.380 nan 0.000 0.451 268 G N 1.327 110.165 108.800 0.063 0.000 3.387 268 G HA2 0.024 4.197 3.960 0.355 0.000 0.195 268 G HA3 0.024 4.197 3.960 0.355 0.000 0.195 268 G C 1.006 175.930 174.900 0.041 0.000 1.853 268 G CA -0.059 45.066 45.100 0.041 0.000 0.879 268 G HN 0.238 nan 8.290 nan 0.000 0.651 269 R N -0.087 120.429 120.500 0.026 0.000 2.293 269 R HA 0.183 4.736 4.340 0.355 0.000 0.219 269 R C 1.378 177.698 176.300 0.033 0.000 1.091 269 R CA 1.005 57.118 56.100 0.022 0.000 1.004 269 R CB -0.341 29.962 30.300 0.005 0.000 0.865 269 R HN 0.307 nan 8.270 nan 0.000 0.469 270 L N 0.939 122.192 121.223 0.049 0.000 2.818 270 L HA 0.248 4.801 4.340 0.355 0.000 0.243 270 L C 0.138 177.074 176.870 0.110 0.000 1.185 270 L CA -0.663 54.220 54.840 0.071 0.000 0.988 270 L CB 0.244 42.341 42.059 0.064 0.000 1.292 270 L HN 0.067 nan 8.230 nan 0.000 0.519 271 K N 0.781 121.242 120.400 0.101 0.000 2.527 271 K HA 0.141 4.674 4.320 0.355 0.000 0.278 271 K C 1.308 177.975 176.600 0.112 0.000 0.981 271 K CA 1.354 57.714 56.287 0.123 0.000 1.009 271 K CB 0.374 32.927 32.500 0.088 0.000 0.895 271 K HN 0.216 nan 8.250 nan 0.000 0.493 272 G N 2.997 111.877 108.800 0.133 0.000 2.234 272 G HA2 -0.303 3.871 3.960 0.355 0.000 0.260 272 G HA3 -0.303 3.871 3.960 0.355 0.000 0.260 272 G C 0.759 175.648 174.900 -0.019 0.000 0.987 272 G CA 0.607 45.679 45.100 -0.047 0.000 0.625 272 G HN 0.577 nan 8.290 nan 0.000 0.532 273 I N -0.902 119.769 120.570 0.167 0.000 3.366 273 I HA 0.427 4.811 4.170 0.355 0.000 0.267 273 I C 0.636 176.921 176.117 0.279 0.000 1.149 273 I CA 0.076 61.484 61.300 0.180 0.000 1.436 273 I CB 0.398 38.482 38.000 0.141 0.000 1.379 273 I HN 0.172 nan 8.210 nan 0.000 0.460 274 L N 0.977 122.355 121.223 0.259 0.000 2.313 274 L HA 0.777 5.330 4.340 0.355 0.000 0.283 274 L C -0.153 176.820 176.870 0.171 0.000 1.013 274 L CA -0.075 54.888 54.840 0.205 0.000 0.816 274 L CB 1.102 43.238 42.059 0.128 0.000 1.236 274 L HN 0.075 nan 8.230 nan 0.000 0.419 275 G N 3.140 111.918 108.800 -0.036 0.000 3.140 275 G HA2 0.687 4.860 3.960 0.355 0.000 0.271 275 G HA3 0.687 4.860 3.960 0.355 0.000 0.271 275 G C -1.848 173.089 174.900 0.062 0.000 1.370 275 G CA -0.240 44.707 45.100 -0.255 0.000 1.014 275 G HN 0.800 nan 8.290 nan 0.000 0.541 276 Y N -2.966 117.320 120.300 -0.024 0.000 2.689 276 Y HA 0.794 5.519 4.550 0.291 0.000 0.333 276 Y C -0.799 175.168 175.900 0.112 0.000 1.208 276 Y CA -1.158 57.015 58.100 0.122 0.000 1.055 276 Y CB 1.573 40.122 38.460 0.148 0.000 1.304 276 Y HN 0.731 nan 8.280 nan 0.000 0.455 277 T N 0.346 115.087 114.554 0.312 0.000 2.893 277 T HA 0.358 4.922 4.350 0.355 0.000 0.293 277 T C -0.891 173.959 174.700 0.250 0.000 1.027 277 T CA -0.500 61.702 62.100 0.169 0.000 0.988 277 T CB 1.209 70.126 68.868 0.082 0.000 1.043 277 T HN 0.780 nan 8.240 nan 0.000 0.461 278 D N 2.550 123.075 120.400 0.209 0.000 2.369 278 D HA 0.225 5.078 4.640 0.355 0.000 0.211 278 D C 0.428 176.798 176.300 0.115 0.000 1.077 278 D CA 0.241 54.354 54.000 0.189 0.000 0.842 278 D CB 0.835 41.753 40.800 0.196 0.000 0.947 278 D HN 0.633 nan 8.370 nan 0.000 0.509 279 E N 0.325 120.560 120.200 0.059 0.000 2.254 279 E HA 0.327 4.890 4.350 0.355 0.000 0.258 279 E C -0.076 176.561 176.600 0.062 0.000 1.033 279 E CA -0.723 55.703 56.400 0.043 0.000 0.893 279 E CB 1.447 31.146 29.700 -0.001 0.000 1.204 279 E HN -0.220 nan 8.360 nan 0.000 0.425 280 K N 1.667 122.121 120.400 0.089 0.000 2.222 280 K HA 0.267 4.800 4.320 0.355 0.000 0.243 280 K C -0.521 176.156 176.600 0.128 0.000 1.160 280 K CA -0.033 56.355 56.287 0.168 0.000 1.090 280 K CB -0.127 32.453 32.500 0.133 0.000 1.694 280 K HN 0.184 nan 8.250 nan 0.000 0.361 281 L N 1.550 122.861 121.223 0.146 0.000 2.400 281 L HA 0.545 5.099 4.340 0.355 0.000 0.264 281 L C 0.361 177.298 176.870 0.112 0.000 1.061 281 L CA -1.205 53.641 54.840 0.010 0.000 0.799 281 L CB 1.316 43.249 42.059 -0.211 0.000 1.240 281 L HN 0.178 nan 8.230 nan 0.000 0.461 282 V N -2.705 117.146 119.914 -0.106 0.000 3.126 282 V HA 0.400 4.733 4.120 0.355 0.000 0.314 282 V C 0.904 176.760 176.094 -0.397 0.000 1.138 282 V CA 0.006 62.217 62.300 -0.148 0.000 1.034 282 V CB 1.458 33.258 31.823 -0.039 0.000 1.075 282 V HN 0.918 nan 8.190 nan 0.000 0.442 283 S N -0.499 114.940 115.700 -0.435 0.000 2.372 283 S HA -0.367 4.316 4.470 0.355 0.000 0.227 283 S C 1.836 176.350 174.600 -0.143 0.000 1.044 283 S CA 2.331 60.308 58.200 -0.371 0.000 1.050 283 S CB -1.234 61.949 63.200 -0.028 0.000 0.901 283 S HN 1.088 nan 8.310 nan 0.000 0.447 284 H N 1.984 120.949 119.070 -0.175 0.000 2.422 284 H HA -0.086 4.684 4.556 0.356 0.000 0.298 284 H C 1.150 176.346 175.328 -0.220 0.000 1.098 284 H CA 1.811 57.764 56.048 -0.159 0.000 1.315 284 H CB -0.587 29.095 29.762 -0.133 0.000 1.382 284 H HN 0.456 nan 8.280 nan 0.000 0.523 285 D N 0.071 120.275 120.400 -0.328 0.000 2.315 285 D HA -0.163 4.690 4.640 0.355 0.000 0.211 285 D C 1.017 176.846 176.300 -0.786 0.000 0.977 285 D CA 0.859 54.507 54.000 -0.587 0.000 0.894 285 D CB -0.448 39.889 40.800 -0.772 0.000 0.910 285 D HN 0.438 nan 8.370 nan 0.000 0.490 286 F N -0.363 119.415 119.950 -0.285 0.000 2.639 286 F HA 0.179 4.949 4.527 0.406 0.000 0.302 286 F C 0.698 176.419 175.800 -0.132 0.000 1.097 286 F CA -0.919 56.979 58.000 -0.169 0.000 1.294 286 F CB -0.355 38.560 39.000 -0.143 0.000 1.027 286 F HN -0.310 nan 8.300 nan 0.000 0.550 287 N N 0.696 119.289 118.700 -0.179 0.000 2.452 287 N HA -0.024 4.929 4.740 0.355 0.000 0.266 287 N C 0.456 175.936 175.510 -0.049 0.000 1.209 287 N CA 0.908 53.834 53.050 -0.207 0.000 0.929 287 N CB -0.123 38.010 38.487 -0.590 0.000 1.063 287 N HN 0.342 nan 8.380 nan 0.000 0.472 288 H N 0.183 119.203 119.070 -0.084 0.000 3.132 288 H HA -0.197 4.571 4.556 0.353 0.000 0.237 288 H C -1.071 174.177 175.328 -0.132 0.000 1.189 288 H CA 1.069 56.904 56.048 -0.355 0.000 1.129 288 H CB -1.180 28.305 29.762 -0.461 0.000 1.225 288 H HN 0.636 nan 8.280 nan 0.000 0.323 289 D N 0.030 120.552 120.400 0.204 0.000 2.277 289 D HA 0.199 5.052 4.640 0.355 0.000 0.249 289 D C 1.128 177.700 176.300 0.455 0.000 1.134 289 D CA 0.568 54.758 54.000 0.317 0.000 0.863 289 D CB 0.969 41.984 40.800 0.357 0.000 1.143 289 D HN 0.375 nan 8.370 nan 0.000 0.458 290 S N 3.115 119.026 115.700 0.352 0.000 2.593 290 S HA -0.010 4.674 4.470 0.355 0.000 0.217 290 S C 0.895 175.505 174.600 0.016 0.000 0.966 290 S CA -0.259 58.024 58.200 0.138 0.000 0.914 290 S CB -0.220 62.963 63.200 -0.028 0.000 0.776 290 S HN 0.495 nan 8.310 nan 0.000 0.523 291 H N 1.447 120.604 119.070 0.145 0.000 2.852 291 H HA 0.173 4.965 4.556 0.393 0.000 0.362 291 H C 0.908 176.315 175.328 0.132 0.000 1.122 291 H CA 0.588 56.711 56.048 0.125 0.000 1.419 291 H CB 0.885 30.739 29.762 0.152 0.000 1.401 291 H HN 0.264 nan 8.280 nan 0.000 0.609 292 S N 0.406 116.246 115.700 0.233 0.000 2.489 292 S HA -0.027 4.656 4.470 0.355 0.000 0.228 292 S C 0.589 175.304 174.600 0.192 0.000 0.995 292 S CA 0.518 58.826 58.200 0.181 0.000 0.934 292 S CB 0.222 63.497 63.200 0.124 0.000 0.771 292 S HN 0.613 nan 8.310 nan 0.000 0.522 293 S N 0.336 116.171 115.700 0.224 0.000 2.582 293 S HA 0.355 5.038 4.470 0.355 0.000 0.296 293 S C -1.647 173.053 174.600 0.167 0.000 1.118 293 S CA -0.640 57.667 58.200 0.178 0.000 0.947 293 S CB 0.845 64.110 63.200 0.109 0.000 1.131 293 S HN -0.090 nan 8.310 nan 0.000 0.453 294 V N 5.663 125.661 119.914 0.139 0.000 2.325 294 V HA 0.457 4.790 4.120 0.355 0.000 0.280 294 V C -0.171 176.027 176.094 0.174 0.000 1.016 294 V CA -0.638 61.723 62.300 0.101 0.000 0.818 294 V CB 0.637 32.488 31.823 0.047 0.000 1.019 294 V HN 0.863 nan 8.190 nan 0.000 0.434 295 F N 4.022 124.036 119.950 0.106 0.000 2.571 295 F HA 0.204 4.963 4.527 0.388 0.000 0.384 295 F C 0.778 176.716 175.800 0.229 0.000 1.058 295 F CA 0.218 58.299 58.000 0.134 0.000 1.200 295 F CB 0.183 39.260 39.000 0.127 0.000 1.077 295 F HN 0.593 nan 8.300 nan 0.000 0.558 296 H N 4.927 123.885 119.070 -0.187 0.000 2.872 296 H HA 0.130 4.868 4.556 0.304 0.000 0.273 296 H C 1.360 176.679 175.328 -0.016 0.000 1.205 296 H CA 0.072 56.141 56.048 0.035 0.000 1.342 296 H CB 0.787 30.600 29.762 0.084 0.000 1.469 296 H HN 0.855 nan 8.280 nan 0.000 0.487 297 T N 0.133 114.918 114.554 0.384 0.000 2.746 297 T HA -0.245 4.319 4.350 0.355 0.000 0.267 297 T C 1.848 176.707 174.700 0.265 0.000 1.039 297 T CA 1.321 63.636 62.100 0.359 0.000 1.142 297 T CB -0.083 68.975 68.868 0.317 0.000 0.866 297 T HN 0.744 nan 8.240 nan 0.000 0.444 298 D N 0.762 121.345 120.400 0.304 0.000 2.351 298 D HA -0.153 4.700 4.640 0.355 0.000 0.216 298 D C 1.693 178.061 176.300 0.112 0.000 0.968 298 D CA 0.770 54.895 54.000 0.207 0.000 0.899 298 D CB -0.286 40.636 40.800 0.203 0.000 0.907 298 D HN 0.362 nan 8.370 nan 0.000 0.514 299 Q N -0.060 119.780 119.800 0.066 0.000 2.319 299 Q HA 0.102 4.656 4.340 0.355 0.000 0.202 299 Q C 0.210 176.175 176.000 -0.058 0.000 0.896 299 Q CA 0.187 55.946 55.803 -0.073 0.000 0.942 299 Q CB 0.354 28.941 28.738 -0.253 0.000 1.083 299 Q HN 0.207 nan 8.270 nan 0.000 0.510 300 T N 2.681 117.242 114.554 0.012 0.000 2.870 300 T HA 0.218 4.781 4.350 0.355 0.000 0.300 300 T C 0.216 174.929 174.700 0.022 0.000 0.989 300 T CA 0.174 62.300 62.100 0.043 0.000 1.139 300 T CB 0.644 69.606 68.868 0.156 0.000 0.920 300 T HN -0.074 nan 8.240 nan 0.000 0.537 301 K N 2.086 122.484 120.400 -0.003 0.000 2.469 301 K HA 0.681 5.214 4.320 0.355 0.000 0.254 301 K C -1.434 175.140 176.600 -0.043 0.000 0.939 301 K CA -0.890 55.385 56.287 -0.019 0.000 0.812 301 K CB 2.691 35.173 32.500 -0.029 0.000 1.301 301 K HN 0.283 nan 8.250 nan 0.000 0.433 302 V N 2.813 122.701 119.914 -0.043 0.000 2.525 302 V HA 0.341 4.675 4.120 0.355 0.000 0.299 302 V C -1.152 174.909 176.094 -0.055 0.000 1.034 302 V CA -0.800 61.462 62.300 -0.064 0.000 0.863 302 V CB 1.623 33.416 31.823 -0.050 0.000 0.999 302 V HN 0.671 nan 8.190 nan 0.000 0.423 303 M N 3.527 123.085 119.600 -0.069 0.000 2.101 303 M HA 0.465 5.158 4.480 0.355 0.000 0.340 303 M C 0.088 176.358 176.300 -0.050 0.000 1.057 303 M CA -0.381 54.887 55.300 -0.053 0.000 0.984 303 M CB 0.185 32.753 32.600 -0.053 0.000 1.560 303 M HN 0.693 nan 8.290 nan 0.000 0.435 304 D N 3.048 123.427 120.400 -0.036 0.000 2.735 304 D HA -0.181 4.673 4.640 0.355 0.000 0.235 304 D C 1.294 177.575 176.300 -0.032 0.000 1.175 304 D CA 1.801 55.784 54.000 -0.029 0.000 0.683 304 D CB -0.681 40.103 40.800 -0.025 0.000 1.008 304 D HN 1.096 nan 8.370 nan 0.000 0.416 305 G N 0.363 109.143 108.800 -0.033 0.000 2.542 305 G HA2 -0.449 3.725 3.960 0.355 0.000 0.251 305 G HA3 -0.449 3.725 3.960 0.355 0.000 0.251 305 G C 1.134 176.006 174.900 -0.046 0.000 1.016 305 G CA 1.820 46.901 45.100 -0.033 0.000 0.646 305 G HN 1.334 nan 8.290 nan 0.000 0.553 306 T N -3.323 111.196 114.554 -0.058 0.000 2.975 306 T HA 0.591 5.155 4.350 0.355 0.000 0.257 306 T C 0.958 175.576 174.700 -0.136 0.000 1.003 306 T CA 0.844 62.899 62.100 -0.075 0.000 0.932 306 T CB 0.257 69.101 68.868 -0.039 0.000 1.087 306 T HN 0.406 nan 8.240 nan 0.000 0.512 307 M N 2.941 122.457 119.600 -0.139 0.000 2.084 307 M HA 0.557 5.250 4.480 0.355 0.000 0.351 307 M C -1.765 174.380 176.300 -0.258 0.000 1.240 307 M CA -0.510 54.680 55.300 -0.182 0.000 1.083 307 M CB 1.016 33.551 32.600 -0.108 0.000 1.593 307 M HN -0.010 nan 8.290 nan 0.000 0.463 308 V N 5.583 125.216 119.914 -0.468 0.000 2.540 308 V HA 0.620 4.953 4.120 0.355 0.000 0.302 308 V C -0.376 175.497 176.094 -0.369 0.000 1.035 308 V CA -0.862 61.129 62.300 -0.516 0.000 0.873 308 V CB 1.840 33.124 31.823 -0.899 0.000 0.992 308 V HN 0.769 nan 8.190 nan 0.000 0.428 309 R N 4.622 125.037 120.500 -0.142 0.000 2.599 309 R HA 0.792 5.345 4.340 0.355 0.000 0.295 309 R C -1.476 174.825 176.300 0.002 0.000 0.963 309 R CA -0.385 55.691 56.100 -0.039 0.000 0.883 309 R CB 1.944 32.215 30.300 -0.047 0.000 1.171 309 R HN 0.823 nan 8.270 nan 0.000 0.450 310 I N 0.347 120.928 120.570 0.018 0.000 3.095 310 I HA 0.610 4.994 4.170 0.355 0.000 0.310 310 I C -1.947 174.039 176.117 -0.219 0.000 1.196 310 I CA -1.164 60.087 61.300 -0.081 0.000 0.985 310 I CB 2.031 40.075 38.000 0.072 0.000 1.250 310 I HN 0.414 nan 8.210 nan 0.000 0.446 311 L N 2.237 123.196 121.223 -0.440 0.000 2.438 311 L HA 0.817 5.370 4.340 0.355 0.000 0.270 311 L C -0.933 175.563 176.870 -0.623 0.000 0.972 311 L CA 0.102 54.644 54.840 -0.497 0.000 0.831 311 L CB 1.783 43.531 42.059 -0.519 0.000 1.273 311 L HN 0.843 nan 8.230 nan 0.000 0.405 312 S N 3.668 119.058 115.700 -0.517 0.000 2.571 312 S HA 0.657 5.340 4.470 0.355 0.000 0.284 312 S C -1.543 172.866 174.600 -0.317 0.000 1.128 312 S CA -0.475 57.505 58.200 -0.366 0.000 0.970 312 S CB 0.584 63.723 63.200 -0.101 0.000 1.039 312 S HN 0.488 nan 8.310 nan 0.000 0.485 313 W N 3.945 125.138 121.300 -0.179 0.000 2.303 313 W HA 0.602 5.282 4.660 0.035 0.000 0.334 313 W C -0.329 176.195 176.519 0.009 0.000 1.197 313 W CA -0.530 56.667 57.345 -0.246 0.000 1.262 313 W CB 0.571 29.500 29.460 -0.884 0.000 1.153 313 W HN 0.676 nan 8.180 nan 0.000 0.596 314 Y N -0.599 119.772 120.300 0.117 0.000 2.401 314 Y HA 0.261 5.011 4.550 0.334 0.000 0.330 314 Y C -0.722 175.252 175.900 0.123 0.000 1.071 314 Y CA -1.611 56.557 58.100 0.114 0.000 1.049 314 Y CB 1.011 39.523 38.460 0.087 0.000 1.239 314 Y HN 0.321 nan 8.280 nan 0.000 0.437 315 D N 3.807 124.328 120.400 0.201 0.000 2.367 315 D HA -0.025 4.828 4.640 0.355 0.000 0.255 315 D C 0.510 176.938 176.300 0.213 0.000 1.300 315 D CA 0.376 54.477 54.000 0.168 0.000 0.959 315 D CB 0.295 41.264 40.800 0.282 0.000 1.064 315 D HN 0.944 nan 8.370 nan 0.000 0.509 316 N N 2.713 121.464 118.700 0.084 0.000 2.364 316 N HA -0.178 4.775 4.740 0.355 0.000 0.183 316 N C 1.084 176.713 175.510 0.199 0.000 1.022 316 N CA 0.993 54.148 53.050 0.175 0.000 0.883 316 N CB 0.129 38.627 38.487 0.018 0.000 0.965 316 N HN 0.456 nan 8.380 nan 0.000 0.438 317 E N -0.626 119.704 120.200 0.217 0.000 2.045 317 E HA -0.043 4.520 4.350 0.355 0.000 0.190 317 E C 1.321 178.087 176.600 0.277 0.000 0.968 317 E CA 0.343 56.900 56.400 0.260 0.000 0.813 317 E CB -0.292 29.605 29.700 0.328 0.000 0.780 317 E HN 0.452 nan 8.360 nan 0.000 0.455 318 W N 1.274 122.624 121.300 0.082 0.000 2.443 318 W HA -0.018 4.849 4.660 0.346 0.000 0.296 318 W C 1.955 178.470 176.519 -0.007 0.000 1.202 318 W CA 1.452 58.769 57.345 -0.047 0.000 1.312 318 W CB 0.005 29.398 29.460 -0.111 0.000 1.120 318 W HN 0.102 nan 8.180 nan 0.000 0.536 319 G N 0.252 109.128 108.800 0.127 0.000 2.404 319 G HA2 -0.354 3.820 3.960 0.355 0.000 0.215 319 G HA3 -0.354 3.820 3.960 0.355 0.000 0.215 319 G C 1.326 176.225 174.900 -0.000 0.000 1.174 319 G CA 0.863 45.989 45.100 0.043 0.000 0.780 319 G HN 0.286 nan 8.290 nan 0.000 0.537 320 F N 1.832 121.765 119.950 -0.027 0.000 2.234 320 F HA 0.021 4.758 4.527 0.350 0.000 0.299 320 F C 2.747 178.480 175.800 -0.111 0.000 1.087 320 F CA 1.536 59.517 58.000 -0.031 0.000 1.340 320 F CB 0.101 39.127 39.000 0.043 0.000 1.031 320 F HN 0.129 nan 8.300 nan 0.000 0.500 321 S N -0.879 114.774 115.700 -0.077 0.000 2.453 321 S HA -0.104 4.580 4.470 0.355 0.000 0.231 321 S C 2.102 176.467 174.600 -0.391 0.000 1.005 321 S CA 1.104 59.174 58.200 -0.216 0.000 0.949 321 S CB -0.195 62.878 63.200 -0.211 0.000 0.774 321 S HN 0.368 nan 8.310 nan 0.000 0.510 322 S N 1.206 116.620 115.700 -0.476 0.000 2.388 322 S HA 0.099 4.782 4.470 0.355 0.000 0.223 322 S C 1.941 176.292 174.600 -0.415 0.000 1.034 322 S CA 0.393 58.294 58.200 -0.497 0.000 0.963 322 S CB -0.069 62.801 63.200 -0.551 0.000 0.827 322 S HN 0.277 nan 8.310 nan 0.000 0.481 323 R N 1.289 121.552 120.500 -0.394 0.000 2.120 323 R HA 0.122 4.675 4.340 0.355 0.000 0.234 323 R C 2.098 178.145 176.300 -0.423 0.000 1.123 323 R CA 0.909 56.770 56.100 -0.400 0.000 0.975 323 R CB -0.805 29.302 30.300 -0.322 0.000 0.866 323 R HN 0.389 nan 8.270 nan 0.000 0.446 324 M N 0.097 119.420 119.600 -0.461 0.000 2.080 324 M HA -0.111 4.582 4.480 0.355 0.000 0.260 324 M C 2.163 178.299 176.300 -0.274 0.000 1.068 324 M CA 1.527 56.605 55.300 -0.370 0.000 1.109 324 M CB -0.796 31.605 32.600 -0.332 0.000 1.342 324 M HN 0.008 nan 8.290 nan 0.000 0.405 325 S N 0.610 116.140 115.700 -0.284 0.000 2.356 325 S HA -0.146 4.537 4.470 0.355 0.000 0.223 325 S C 1.438 175.874 174.600 -0.273 0.000 1.032 325 S CA 1.256 59.310 58.200 -0.244 0.000 1.005 325 S CB -0.315 62.744 63.200 -0.235 0.000 0.867 325 S HN 0.396 nan 8.310 nan 0.000 0.449 326 D N 1.093 121.250 120.400 -0.404 0.000 2.116 326 D HA -0.094 4.759 4.640 0.355 0.000 0.193 326 D C 2.032 178.106 176.300 -0.375 0.000 0.998 326 D CA 1.439 55.077 54.000 -0.604 0.000 0.836 326 D CB -0.772 39.284 40.800 -1.239 0.000 0.951 326 D HN 0.318 nan 8.370 nan 0.000 0.449 327 T N 0.412 114.830 114.554 -0.228 0.000 2.867 327 T HA -0.030 4.533 4.350 0.355 0.000 0.268 327 T C 1.933 176.622 174.700 -0.017 0.000 1.057 327 T CA 1.157 63.277 62.100 0.033 0.000 1.136 327 T CB -0.137 68.733 68.868 0.002 0.000 0.874 327 T HN 0.201 nan 8.240 nan 0.000 0.466 328 A N 1.042 123.808 122.820 -0.091 0.000 1.873 328 A HA -0.026 4.507 4.320 0.355 0.000 0.215 328 A C 2.544 180.092 177.584 -0.060 0.000 1.186 328 A CA 1.215 53.204 52.037 -0.080 0.000 0.616 328 A CB -0.980 17.954 19.000 -0.110 0.000 0.823 328 A HN 0.343 nan 8.150 nan 0.000 0.442 329 V N 0.052 119.921 119.914 -0.074 0.000 2.287 329 V HA -0.292 4.041 4.120 0.355 0.000 0.248 329 V C 3.058 179.148 176.094 -0.005 0.000 1.053 329 V CA 2.084 64.353 62.300 -0.052 0.000 1.027 329 V CB -1.354 30.425 31.823 -0.074 0.000 0.646 329 V HN 0.622 nan 8.190 nan 0.000 0.447 330 A N -0.237 122.610 122.820 0.045 0.000 1.877 330 A HA -0.198 4.335 4.320 0.355 0.000 0.216 330 A C 2.169 179.773 177.584 0.034 0.000 1.186 330 A CA 2.092 54.171 52.037 0.071 0.000 0.620 330 A CB -0.644 18.444 19.000 0.147 0.000 0.822 330 A HN 0.435 nan 8.150 nan 0.000 0.443 331 L N 0.254 121.493 121.223 0.026 0.000 2.083 331 L HA -0.040 4.513 4.340 0.355 0.000 0.209 331 L C 2.387 179.259 176.870 0.003 0.000 1.083 331 L CA 2.179 57.030 54.840 0.018 0.000 0.752 331 L CB -1.104 40.961 42.059 0.011 0.000 0.899 331 L HN 0.324 nan 8.230 nan 0.000 0.433 332 G N -0.949 107.843 108.800 -0.012 0.000 2.422 332 G HA2 -0.264 3.909 3.960 0.355 0.000 0.218 332 G HA3 -0.264 3.909 3.960 0.355 0.000 0.218 332 G C 1.647 176.538 174.900 -0.016 0.000 1.146 332 G CA 0.654 45.740 45.100 -0.023 0.000 0.769 332 G HN 0.419 nan 8.290 nan 0.000 0.547 333 K N -0.345 120.049 120.400 -0.010 0.000 2.362 333 K HA 0.131 4.664 4.320 0.355 0.000 0.200 333 K C 1.831 178.427 176.600 -0.007 0.000 1.046 333 K CA 0.353 56.635 56.287 -0.009 0.000 0.952 333 K CB -0.064 32.434 32.500 -0.004 0.000 0.753 333 K HN 0.301 nan 8.250 nan 0.000 0.466 334 L N 0.546 121.767 121.223 -0.003 0.000 2.640 334 L HA 0.196 4.749 4.340 0.355 0.000 0.230 334 L C 0.814 177.680 176.870 -0.007 0.000 1.123 334 L CA -0.244 54.593 54.840 -0.004 0.000 0.900 334 L CB 0.210 42.272 42.059 0.005 0.000 1.146 334 L HN 0.053 nan 8.230 nan 0.000 0.484 335 I N 0.000 120.565 120.570 -0.008 0.000 2.984 335 I HA 0.000 4.383 4.170 0.355 0.000 0.288 335 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 335 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 335 I HN 0.000 nan 8.210 nan 0.000 0.494