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 3qef_1_B DATA FIRST_RESID 29 DATA SEQUENCE AENPIFTDVF TAAPAALVHK GRVYLYAGRD EAPDNTTFFV MNEWLVYSSD DATA SEQUENCE DMANWEAHGP GLRAKDFTWA KGDAWASQVI ERNGKFYWYV TVRHDDTKPG DATA SEQUENCE FAIGVAVGDS PIGPFKDALG KALITNDMTT DTPIDWDDID PSVFIDDDGQ DATA SEQUENCE AYLFWGNTRP RYAKLKKNMV ELDGPIRAIE GLPEFTEAIW VHKYQDNYYL DATA SEQUENCE SYAMGFPEKI GYAMGKSIKG PWVYKGILNE VAGNTPTNHQ AIIEFNNKHY DATA SEQUENCE FIYHTGAGRP DGGQYRRSVS IDELFYNPDG TIKRIVMTTE GVAPNKS 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.580 177.584 -0.007 0.000 1.274 29 A CA 0.000 52.049 52.037 0.020 0.000 0.836 29 A CB 0.000 19.027 19.000 0.046 0.000 0.831 30 E N 1.188 121.376 120.200 -0.020 0.000 2.442 30 E HA 0.142 4.498 4.350 0.010 0.000 0.262 30 E C -0.198 176.353 176.600 -0.081 0.000 1.004 30 E CA -0.073 56.306 56.400 -0.035 0.000 0.928 30 E CB 0.405 30.088 29.700 -0.028 0.000 0.937 30 E HN 0.519 nan 8.360 nan 0.000 0.446 31 N N 4.938 123.590 118.700 -0.080 0.000 2.498 31 N HA 0.290 5.036 4.740 0.010 0.000 0.287 31 N C -2.339 173.106 175.510 -0.109 0.000 1.097 31 N CA -1.288 51.681 53.050 -0.134 0.000 0.973 31 N CB 1.084 39.505 38.487 -0.109 0.000 1.153 31 N HN 0.424 nan 8.380 nan 0.000 0.472 32 P HA 0.177 nan 4.420 nan 0.000 0.274 32 P C 0.994 178.107 177.300 -0.311 0.000 1.231 32 P CA -0.350 62.603 63.100 -0.244 0.000 0.790 32 P CB 0.962 32.550 31.700 -0.187 0.000 0.951 33 I N -2.612 117.628 120.570 -0.550 0.000 2.876 33 I HA 0.139 4.315 4.170 0.010 0.000 0.264 33 I C -0.162 175.551 176.117 -0.674 0.000 1.204 33 I CA 0.658 61.549 61.300 -0.682 0.000 1.485 33 I CB -0.361 37.031 38.000 -1.012 0.000 1.103 33 I HN -0.113 nan 8.210 nan 0.000 0.446 34 F N 2.100 121.863 119.950 -0.311 0.000 2.427 34 F HA 0.396 4.930 4.527 0.011 0.000 0.348 34 F C 1.064 176.738 175.800 -0.210 0.000 1.125 34 F CA -1.503 56.329 58.000 -0.280 0.000 0.989 34 F CB 1.463 40.228 39.000 -0.391 0.000 1.165 34 F HN -0.088 nan 8.300 nan 0.000 0.442 35 T N -3.710 110.847 114.554 0.005 0.000 3.044 35 T HA 0.139 4.495 4.350 0.010 0.000 0.260 35 T C 0.458 175.078 174.700 -0.133 0.000 1.019 35 T CA -0.014 62.033 62.100 -0.089 0.000 0.921 35 T CB 0.038 68.865 68.868 -0.068 0.000 1.053 35 T HN 0.330 nan 8.240 nan 0.000 0.533 36 D N 1.529 121.874 120.400 -0.092 0.000 2.423 36 D HA 0.223 4.869 4.640 0.010 0.000 0.208 36 D C 0.824 177.032 176.300 -0.153 0.000 1.068 36 D CA 0.376 54.313 54.000 -0.105 0.000 0.860 36 D CB 1.469 42.247 40.800 -0.038 0.000 0.992 36 D HN 0.543 nan 8.370 nan 0.000 0.504 37 V N -2.360 117.451 119.914 -0.172 0.000 3.159 37 V HA 0.579 4.706 4.120 0.010 0.000 0.308 37 V C -1.000 174.935 176.094 -0.264 0.000 1.190 37 V CA -1.211 60.982 62.300 -0.178 0.000 1.037 37 V CB 1.649 33.462 31.823 -0.017 0.000 1.060 37 V HN -0.262 nan 8.190 nan 0.000 0.437 38 F N 1.653 121.625 119.950 0.037 0.000 2.410 38 F HA 0.724 5.257 4.527 0.010 0.000 0.348 38 F C 0.985 176.812 175.800 0.044 0.000 1.106 38 F CA 0.082 58.097 58.000 0.026 0.000 1.163 38 F CB 1.763 40.765 39.000 0.004 0.000 1.129 38 F HN 0.839 nan 8.300 nan 0.000 0.516 39 T N 0.410 115.099 114.554 0.224 0.000 2.893 39 T HA 0.934 5.291 4.350 0.010 0.000 0.291 39 T C -0.777 174.008 174.700 0.142 0.000 1.028 39 T CA -0.884 61.328 62.100 0.187 0.000 0.995 39 T CB 1.901 70.903 68.868 0.224 0.000 1.051 39 T HN 0.848 nan 8.240 nan 0.000 0.470 40 A N 1.178 124.096 122.820 0.163 0.000 2.587 40 A HA 0.932 5.258 4.320 0.010 0.000 0.293 40 A C 0.340 178.127 177.584 0.337 0.000 1.087 40 A CA -0.564 51.583 52.037 0.182 0.000 0.692 40 A CB 0.811 19.796 19.000 -0.025 0.000 1.291 40 A HN 2.538 nan 8.150 nan 0.000 0.407 41 A N 0.417 123.567 122.820 0.549 0.000 2.519 41 A HA -0.034 4.293 4.320 0.010 0.000 0.297 41 A C -1.985 175.762 177.584 0.273 0.000 1.472 41 A CA 0.618 52.883 52.037 0.380 0.000 0.739 41 A CB -1.966 17.253 19.000 0.364 0.000 1.096 41 A HN 0.735 nan 8.150 nan 0.000 0.414 42 P HA 0.496 nan 4.420 nan 0.000 0.271 42 P C 0.002 177.360 177.300 0.096 0.000 1.218 42 P CA 0.722 63.894 63.100 0.119 0.000 0.780 42 P CB 1.367 33.050 31.700 -0.028 0.000 0.901 43 A N 1.522 124.456 122.820 0.189 0.000 2.469 43 A HA 0.860 5.186 4.320 0.010 0.000 0.299 43 A C -1.091 176.661 177.584 0.280 0.000 1.098 43 A CA -0.503 51.680 52.037 0.244 0.000 0.737 43 A CB 1.798 21.020 19.000 0.370 0.000 1.312 43 A HN 0.658 nan 8.150 nan 0.000 0.414 44 A N -0.018 122.995 122.820 0.323 0.000 2.609 44 A HA 0.860 5.186 4.320 0.010 0.000 0.291 44 A C -1.391 176.447 177.584 0.423 0.000 1.096 44 A CA -0.256 51.980 52.037 0.332 0.000 0.684 44 A CB 1.179 20.270 19.000 0.152 0.000 1.282 44 A HN 2.302 nan 8.150 nan 0.000 0.412 45 L N -2.071 119.399 121.223 0.410 0.000 2.568 45 L HA 0.914 5.261 4.340 0.010 0.000 0.257 45 L C -1.230 175.872 176.870 0.387 0.000 1.024 45 L CA -0.880 54.206 54.840 0.409 0.000 0.854 45 L CB 1.349 43.663 42.059 0.426 0.000 1.460 45 L HN 0.450 nan 8.230 nan 0.000 0.409 46 V N 0.896 121.039 119.914 0.381 0.000 2.459 46 V HA 0.617 4.743 4.120 0.010 0.000 0.295 46 V C -1.189 175.187 176.094 0.470 0.000 1.029 46 V CA -0.200 62.330 62.300 0.383 0.000 0.874 46 V CB 1.143 33.194 31.823 0.381 0.000 0.985 46 V HN 0.999 nan 8.190 nan 0.000 0.438 47 H N 3.890 123.198 119.070 0.398 0.000 2.840 47 H HA 0.402 4.964 4.556 0.010 0.000 0.340 47 H C -0.093 175.431 175.328 0.327 0.000 1.004 47 H CA -0.937 55.336 56.048 0.375 0.000 1.288 47 H CB 0.937 30.948 29.762 0.414 0.000 1.607 47 H HN 0.640 nan 8.280 nan 0.000 0.522 48 K N 4.149 124.446 120.400 -0.171 0.000 3.490 48 K HA -0.229 4.098 4.320 0.010 0.000 0.273 48 K C 0.841 177.471 176.600 0.049 0.000 0.916 48 K CA 0.940 57.148 56.287 -0.132 0.000 0.718 48 K CB -1.555 30.771 32.500 -0.290 0.000 1.477 48 K HN 1.182 nan 8.250 nan 0.000 0.452 49 G N -0.120 108.764 108.800 0.141 0.000 2.168 49 G HA2 -0.359 3.607 3.960 0.010 0.000 0.263 49 G HA3 -0.359 3.607 3.960 0.010 0.000 0.263 49 G C -0.066 175.007 174.900 0.289 0.000 0.977 49 G CA 0.760 45.985 45.100 0.209 0.000 0.659 49 G HN 0.459 nan 8.290 nan 0.000 0.533 50 R N -0.865 119.755 120.500 0.200 0.000 2.740 50 R HA 0.599 4.945 4.340 0.010 0.000 0.282 50 R C -0.435 175.754 176.300 -0.186 0.000 0.969 50 R CA -0.877 55.185 56.100 -0.063 0.000 0.918 50 R CB 2.440 32.622 30.300 -0.196 0.000 1.175 50 R HN 0.060 nan 8.270 nan 0.000 0.464 51 V N 3.312 122.903 119.914 -0.539 0.000 2.465 51 V HA 0.275 4.401 4.120 0.010 0.000 0.279 51 V C -0.831 175.061 176.094 -0.336 0.000 1.045 51 V CA -0.391 61.683 62.300 -0.377 0.000 0.938 51 V CB 0.705 32.193 31.823 -0.559 0.000 0.986 51 V HN 0.558 nan 8.190 nan 0.000 0.467 52 Y N 4.756 125.086 120.300 0.051 0.000 2.352 52 Y HA 0.655 5.211 4.550 0.010 0.000 0.339 52 Y C -0.065 175.765 175.900 -0.118 0.000 0.992 52 Y CA -0.511 57.553 58.100 -0.060 0.000 1.100 52 Y CB 1.786 40.157 38.460 -0.147 0.000 1.192 52 Y HN 0.491 nan 8.280 nan 0.000 0.458 53 L N 4.615 125.770 121.223 -0.113 0.000 2.356 53 L HA 0.602 4.948 4.340 0.010 0.000 0.277 53 L C -1.835 174.885 176.870 -0.251 0.000 0.996 53 L CA -0.693 54.094 54.840 -0.090 0.000 0.822 53 L CB 1.118 43.111 42.059 -0.110 0.000 1.256 53 L HN 0.617 nan 8.230 nan 0.000 0.413 54 Y N 3.770 124.131 120.300 0.102 0.000 2.393 54 Y HA 0.809 5.365 4.550 0.010 0.000 0.341 54 Y C 0.116 176.174 175.900 0.264 0.000 0.988 54 Y CA -0.680 57.493 58.100 0.123 0.000 1.078 54 Y CB 2.160 40.519 38.460 -0.168 0.000 1.203 54 Y HN 0.626 nan 8.280 nan 0.000 0.453 55 A N 1.353 124.484 122.820 0.519 0.000 2.574 55 A HA 0.738 5.064 4.320 0.010 0.000 0.297 55 A C -0.349 177.561 177.584 0.542 0.000 1.062 55 A CA -0.480 51.842 52.037 0.476 0.000 0.686 55 A CB 0.878 20.076 19.000 0.329 0.000 1.285 55 A HN 0.926 nan 8.150 nan 0.000 0.403 56 G N 0.280 109.374 108.800 0.489 0.000 2.483 56 G HA2 0.478 4.445 3.960 0.010 0.000 0.248 56 G HA3 0.478 4.445 3.960 0.010 0.000 0.248 56 G C 0.059 175.041 174.900 0.136 0.000 1.248 56 G CA -0.422 44.807 45.100 0.215 0.000 0.838 56 G HN 0.870 nan 8.290 nan 0.000 0.566 57 R N 1.555 122.084 120.500 0.048 0.000 2.202 57 R HA 0.164 4.510 4.340 0.010 0.000 0.334 57 R C -0.930 175.411 176.300 0.069 0.000 1.036 57 R CA -0.640 55.507 56.100 0.079 0.000 0.878 57 R CB 0.466 30.802 30.300 0.060 0.000 1.067 57 R HN 0.369 nan 8.270 nan 0.000 0.457 58 D N 3.926 124.399 120.400 0.121 0.000 2.371 58 D HA 0.018 4.664 4.640 0.010 0.000 0.256 58 D C 0.092 176.469 176.300 0.129 0.000 1.193 58 D CA 0.503 54.568 54.000 0.109 0.000 0.881 58 D CB 1.317 42.172 40.800 0.092 0.000 1.143 58 D HN 0.610 nan 8.370 nan 0.000 0.473 59 E N 0.561 120.810 120.200 0.082 0.000 2.583 59 E HA 0.213 4.569 4.350 0.010 0.000 0.213 59 E C 0.078 176.706 176.600 0.047 0.000 0.989 59 E CA -0.381 56.065 56.400 0.077 0.000 0.991 59 E CB 0.901 30.632 29.700 0.051 0.000 1.040 59 E HN 0.401 nan 8.360 nan 0.000 0.481 60 A N 2.934 125.765 122.820 0.019 0.000 2.511 60 A HA 0.095 4.422 4.320 0.010 0.000 0.242 60 A C -1.323 176.252 177.584 -0.015 0.000 1.069 60 A CA -0.846 51.182 52.037 -0.015 0.000 0.763 60 A CB 0.079 19.050 19.000 -0.048 0.000 1.001 60 A HN -0.012 nan 8.150 nan 0.000 0.498 61 P HA 0.037 nan 4.420 nan 0.000 0.231 61 P C -0.333 176.961 177.300 -0.011 0.000 1.168 61 P CA 1.217 64.320 63.100 0.006 0.000 0.779 61 P CB -0.039 31.668 31.700 0.011 0.000 0.844 62 D N -2.334 118.054 120.400 -0.019 0.000 2.768 62 D HA 0.136 4.783 4.640 0.010 0.000 0.327 62 D C -0.120 176.188 176.300 0.013 0.000 1.302 62 D CA -0.746 53.242 54.000 -0.020 0.000 0.897 62 D CB -0.442 40.359 40.800 0.001 0.000 1.420 62 D HN -0.357 nan 8.370 nan 0.000 0.494 63 N N -1.164 117.533 118.700 -0.004 0.000 2.273 63 N HA 0.116 4.862 4.740 0.010 0.000 0.231 63 N C 0.215 175.764 175.510 0.066 0.000 1.134 63 N CA 0.345 53.383 53.050 -0.019 0.000 0.856 63 N CB 0.783 39.146 38.487 -0.206 0.000 1.068 63 N HN 0.633 nan 8.380 nan 0.000 0.510 64 T N -4.067 110.578 114.554 0.151 0.000 3.040 64 T HA 0.081 4.437 4.350 0.010 0.000 0.266 64 T C 1.444 176.238 174.700 0.155 0.000 1.005 64 T CA 0.200 62.375 62.100 0.125 0.000 0.906 64 T CB 0.323 69.219 68.868 0.047 0.000 1.082 64 T HN 0.118 nan 8.240 nan 0.000 0.531 65 T N -0.927 113.711 114.554 0.139 0.000 3.479 65 T HA 0.619 4.975 4.350 0.010 0.000 0.197 65 T C -0.355 174.193 174.700 -0.254 0.000 0.912 65 T CA -0.148 61.938 62.100 -0.023 0.000 1.281 65 T CB 0.210 69.050 68.868 -0.047 0.000 1.588 65 T HN 0.215 nan 8.240 nan 0.000 0.389 66 F N -0.232 119.158 119.950 -0.933 0.000 2.807 66 F HA 0.576 5.109 4.527 0.010 0.000 0.316 66 F C -1.876 173.208 175.800 -1.194 0.000 1.162 66 F CA -2.769 54.373 58.000 -1.429 0.000 0.910 66 F CB 0.878 39.568 39.000 -0.516 0.000 1.314 66 F HN 0.272 nan 8.300 nan 0.000 0.454 67 F N 2.735 121.895 119.950 -1.316 0.000 2.607 67 F HA 0.411 4.944 4.527 0.010 0.000 0.374 67 F C 0.281 175.980 175.800 -0.169 0.000 1.104 67 F CA -0.112 57.531 58.000 -0.595 0.000 1.296 67 F CB -0.001 38.623 39.000 -0.628 0.000 1.085 67 F HN 0.063 nan 8.300 nan 0.000 0.584 68 V N 5.703 125.677 119.914 0.101 0.000 2.349 68 V HA 0.434 4.560 4.120 0.010 0.000 0.284 68 V C -0.227 175.936 176.094 0.116 0.000 1.014 68 V CA -0.680 61.695 62.300 0.125 0.000 0.826 68 V CB 1.074 32.933 31.823 0.060 0.000 1.009 68 V HN 0.697 nan 8.190 nan 0.000 0.431 69 M N 4.457 124.146 119.600 0.147 0.000 2.267 69 M HA 0.561 5.047 4.480 0.010 0.000 0.289 69 M C 0.001 176.268 176.300 -0.056 0.000 1.043 69 M CA -0.404 54.925 55.300 0.049 0.000 0.928 69 M CB 2.355 35.013 32.600 0.098 0.000 1.613 69 M HN 0.412 nan 8.290 nan 0.000 0.450 70 N N 1.181 119.791 118.700 -0.151 0.000 2.297 70 N HA 0.110 4.856 4.740 0.010 0.000 0.208 70 N C -0.553 174.763 175.510 -0.324 0.000 1.176 70 N CA 0.380 53.313 53.050 -0.195 0.000 0.882 70 N CB 1.276 39.702 38.487 -0.101 0.000 1.134 70 N HN 0.810 nan 8.380 nan 0.000 0.489 71 E N -0.724 119.259 120.200 -0.361 0.000 2.413 71 E HA 0.276 4.632 4.350 0.010 0.000 0.277 71 E C -1.283 175.133 176.600 -0.307 0.000 0.958 71 E CA -0.847 55.371 56.400 -0.304 0.000 0.779 71 E CB 1.526 31.179 29.700 -0.080 0.000 1.278 71 E HN -0.114 nan 8.360 nan 0.000 0.456 72 W N 2.010 123.354 121.300 0.074 0.000 2.573 72 W HA 0.485 5.151 4.660 0.010 0.000 0.326 72 W C -0.450 176.208 176.519 0.233 0.000 1.049 72 W CA -0.833 56.635 57.345 0.205 0.000 1.220 72 W CB 1.636 31.292 29.460 0.326 0.000 1.373 72 W HN 0.377 nan 8.180 nan 0.000 0.507 73 L N 2.260 123.733 121.223 0.417 0.000 2.352 73 L HA 0.708 5.054 4.340 0.010 0.000 0.269 73 L C -0.127 176.814 176.870 0.118 0.000 1.034 73 L CA -1.213 53.720 54.840 0.156 0.000 0.806 73 L CB 1.385 43.426 42.059 -0.029 0.000 1.244 73 L HN -0.033 nan 8.230 nan 0.000 0.447 74 V N 0.919 120.741 119.914 -0.155 0.000 2.656 74 V HA 0.505 4.631 4.120 0.010 0.000 0.307 74 V C -1.169 174.687 176.094 -0.396 0.000 1.051 74 V CA -0.700 61.479 62.300 -0.202 0.000 0.893 74 V CB 1.746 33.526 31.823 -0.071 0.000 0.999 74 V HN 0.462 nan 8.190 nan 0.000 0.426 75 Y N 1.309 121.592 120.300 -0.028 0.000 2.576 75 Y HA 0.761 5.318 4.550 0.011 0.000 0.346 75 Y C 0.305 176.364 175.900 0.266 0.000 1.018 75 Y CA -0.670 57.517 58.100 0.145 0.000 1.050 75 Y CB 2.556 40.981 38.460 -0.058 0.000 1.280 75 Y HN 0.725 nan 8.280 nan 0.000 0.474 76 S N 0.273 116.279 115.700 0.510 0.000 2.588 76 S HA 0.875 5.351 4.470 0.010 0.000 0.275 76 S C -1.123 173.423 174.600 -0.088 0.000 1.130 76 S CA -0.731 57.527 58.200 0.097 0.000 0.855 76 S CB 2.074 65.099 63.200 -0.292 0.000 1.116 76 S HN 0.682 nan 8.310 nan 0.000 0.472 77 S N -0.104 115.273 115.700 -0.539 0.000 2.537 77 S HA 0.503 4.980 4.470 0.010 0.000 0.270 77 S C -1.287 172.951 174.600 -0.603 0.000 1.142 77 S CA -0.394 57.329 58.200 -0.795 0.000 0.870 77 S CB 1.534 63.656 63.200 -1.798 0.000 1.112 77 S HN 0.913 nan 8.310 nan 0.000 0.466 78 D N 1.249 121.421 120.400 -0.379 0.000 2.363 78 D HA 0.161 4.807 4.640 0.010 0.000 0.214 78 D C 0.443 176.738 176.300 -0.008 0.000 1.093 78 D CA 0.083 54.000 54.000 -0.138 0.000 0.837 78 D CB 0.161 40.934 40.800 -0.046 0.000 0.948 78 D HN 0.549 nan 8.370 nan 0.000 0.507 79 D N -1.438 118.827 120.400 -0.224 0.000 2.497 79 D HA 0.042 4.688 4.640 0.010 0.000 0.256 79 D C 1.086 177.251 176.300 -0.226 0.000 1.273 79 D CA -0.282 53.667 54.000 -0.085 0.000 0.812 79 D CB 0.020 40.760 40.800 -0.102 0.000 1.190 79 D HN -0.120 nan 8.370 nan 0.000 0.524 80 M N -0.411 118.829 119.600 -0.600 0.000 2.907 80 M HA -0.223 4.264 4.480 0.010 0.000 0.186 80 M C 0.922 177.006 176.300 -0.360 0.000 0.631 80 M CA 1.126 56.050 55.300 -0.626 0.000 0.700 80 M CB -1.920 30.323 32.600 -0.595 0.000 2.523 80 M HN 0.465 nan 8.290 nan 0.000 0.323 81 A N -1.256 121.307 122.820 -0.429 0.000 2.009 81 A HA 0.295 4.621 4.320 0.010 0.000 0.197 81 A C 0.782 178.231 177.584 -0.226 0.000 1.471 81 A CA 0.105 52.038 52.037 -0.173 0.000 0.973 81 A CB 0.437 19.387 19.000 -0.083 0.000 1.020 81 A HN 0.469 nan 8.150 nan 0.000 0.476 82 N N 0.018 118.473 118.700 -0.409 0.000 2.444 82 N HA 0.357 5.103 4.740 0.010 0.000 0.262 82 N C -1.921 173.339 175.510 -0.418 0.000 0.974 82 N CA 0.004 52.897 53.050 -0.261 0.000 0.933 82 N CB 0.914 39.305 38.487 -0.160 0.000 1.137 82 N HN 0.417 nan 8.380 nan 0.000 0.498 83 W N 0.910 122.211 121.300 0.002 0.000 2.529 83 W HA 0.294 4.960 4.660 0.010 0.000 0.321 83 W C 0.693 177.252 176.519 0.067 0.000 1.047 83 W CA -0.743 56.640 57.345 0.064 0.000 1.216 83 W CB 1.227 30.814 29.460 0.211 0.000 1.357 83 W HN 0.344 nan 8.180 nan 0.000 0.489 84 E N 2.234 122.567 120.200 0.222 0.000 2.200 84 E HA 0.581 4.937 4.350 0.010 0.000 0.283 84 E C -0.508 176.090 176.600 -0.004 0.000 1.015 84 E CA -0.550 55.866 56.400 0.025 0.000 0.819 84 E CB 0.979 30.585 29.700 -0.157 0.000 1.081 84 E HN 0.518 nan 8.360 nan 0.000 0.397 85 A N 5.172 127.947 122.820 -0.075 0.000 2.309 85 A HA 0.181 4.507 4.320 0.010 0.000 0.290 85 A C 0.005 177.339 177.584 -0.417 0.000 1.206 85 A CA -0.395 51.491 52.037 -0.253 0.000 0.850 85 A CB 0.254 19.176 19.000 -0.130 0.000 1.118 85 A HN 0.860 nan 8.150 nan 0.000 0.523 86 H N 2.623 121.518 119.070 -0.291 0.000 2.575 86 H HA 0.257 4.819 4.556 0.010 0.000 0.267 86 H C 1.453 176.691 175.328 -0.150 0.000 0.966 86 H CA 0.878 56.834 56.048 -0.153 0.000 1.165 86 H CB 0.463 30.175 29.762 -0.083 0.000 1.433 86 H HN 1.179 nan 8.280 nan 0.000 0.544 87 G N 1.693 110.393 108.800 -0.166 0.000 2.681 87 G HA2 -0.216 3.750 3.960 0.010 0.000 0.220 87 G HA3 -0.216 3.750 3.960 0.010 0.000 0.220 87 G C -2.687 172.195 174.900 -0.030 0.000 1.353 87 G CA -1.076 43.960 45.100 -0.107 0.000 0.872 87 G HN 0.048 nan 8.290 nan 0.000 0.557 88 P HA 0.335 nan 4.420 nan 0.000 0.267 88 P C 0.891 178.300 177.300 0.181 0.000 1.205 88 P CA 0.973 64.136 63.100 0.105 0.000 0.765 88 P CB 0.823 32.564 31.700 0.069 0.000 0.828 89 G N 2.258 111.250 108.800 0.320 0.000 2.762 89 G HA2 0.304 4.270 3.960 0.010 0.000 0.209 89 G HA3 0.304 4.270 3.960 0.010 0.000 0.209 89 G C -0.267 174.831 174.900 0.331 0.000 1.134 89 G CA 0.396 45.770 45.100 0.456 0.000 0.781 89 G HN 0.458 nan 8.290 nan 0.000 0.528 90 L N -0.729 120.587 121.223 0.156 0.000 2.724 90 L HA 0.654 5.001 4.340 0.010 0.000 0.258 90 L C -1.586 175.398 176.870 0.191 0.000 0.967 90 L CA -0.868 53.964 54.840 -0.013 0.000 0.891 90 L CB 1.911 43.585 42.059 -0.641 0.000 1.456 90 L HN 0.050 nan 8.230 nan 0.000 0.416 91 R N 1.798 122.377 120.500 0.131 0.000 2.744 91 R HA 0.752 5.098 4.340 0.010 0.000 0.279 91 R C 0.459 176.843 176.300 0.139 0.000 0.977 91 R CA -0.191 55.945 56.100 0.060 0.000 0.906 91 R CB 1.877 32.164 30.300 -0.022 0.000 1.197 91 R HN 0.798 nan 8.270 nan 0.000 0.463 92 A N 1.900 124.704 122.820 -0.026 0.000 1.978 92 A HA -0.171 4.155 4.320 0.010 0.000 0.220 92 A C 1.313 178.934 177.584 0.061 0.000 1.170 92 A CA 1.496 53.577 52.037 0.072 0.000 0.636 92 A CB -0.171 18.747 19.000 -0.137 0.000 0.810 92 A HN 0.640 nan 8.150 nan 0.000 0.448 93 K N -0.107 120.269 120.400 -0.041 0.000 2.487 93 K HA 0.002 4.328 4.320 0.010 0.000 0.192 93 K C 0.363 176.886 176.600 -0.128 0.000 1.027 93 K CA 0.521 56.753 56.287 -0.091 0.000 1.054 93 K CB 0.077 32.524 32.500 -0.089 0.000 0.824 93 K HN 0.328 nan 8.250 nan 0.000 0.510 94 D N 0.222 120.527 120.400 -0.158 0.000 2.378 94 D HA -0.081 4.565 4.640 0.010 0.000 0.222 94 D C -0.388 175.579 176.300 -0.554 0.000 0.980 94 D CA 0.846 54.647 54.000 -0.331 0.000 0.907 94 D CB 0.051 40.613 40.800 -0.398 0.000 0.899 94 D HN 0.092 nan 8.370 nan 0.000 0.527 95 F N 0.483 120.236 119.950 -0.328 0.000 2.332 95 F HA 0.144 4.677 4.527 0.011 0.000 0.368 95 F C 1.848 177.256 175.800 -0.653 0.000 1.110 95 F CA -0.671 56.967 58.000 -0.604 0.000 1.087 95 F CB 1.284 39.627 39.000 -1.094 0.000 1.235 95 F HN -0.256 nan 8.300 nan 0.000 0.470 96 T N -0.814 113.591 114.554 -0.248 0.000 2.929 96 T HA -0.193 4.164 4.350 0.010 0.000 0.271 96 T C 1.434 176.075 174.700 -0.099 0.000 1.085 96 T CA 0.894 62.921 62.100 -0.121 0.000 1.125 96 T CB -0.275 68.596 68.868 0.006 0.000 0.874 96 T HN 0.774 nan 8.240 nan 0.000 0.494 97 W N 1.679 122.954 121.300 -0.042 0.000 3.180 97 W HA 0.683 5.349 4.660 0.010 0.000 0.254 97 W C 0.300 176.609 176.519 -0.350 0.000 1.318 97 W CA -0.715 56.518 57.345 -0.187 0.000 1.608 97 W CB -0.620 28.707 29.460 -0.222 0.000 1.124 97 W HN 0.335 nan 8.180 nan 0.000 0.694 98 A N 1.762 124.233 122.820 -0.582 0.000 2.306 98 A HA 0.392 4.718 4.320 0.010 0.000 0.330 98 A C 1.035 178.461 177.584 -0.263 0.000 1.146 98 A CA -0.597 51.139 52.037 -0.503 0.000 0.827 98 A CB 1.416 19.986 19.000 -0.717 0.000 1.178 98 A HN 0.125 nan 8.150 nan 0.000 0.490 99 K N 0.447 120.727 120.400 -0.201 0.000 2.211 99 K HA 0.300 4.627 4.320 0.010 0.000 0.201 99 K C 0.945 177.457 176.600 -0.146 0.000 1.052 99 K CA 0.993 57.192 56.287 -0.146 0.000 0.973 99 K CB 0.181 32.600 32.500 -0.136 0.000 0.766 99 K HN 1.052 nan 8.250 nan 0.000 0.466 100 G N 0.480 109.173 108.800 -0.177 0.000 2.356 100 G HA2 -0.018 3.949 3.960 0.010 0.000 0.266 100 G HA3 -0.018 3.949 3.960 0.010 0.000 0.266 100 G C -1.742 173.055 174.900 -0.171 0.000 1.312 100 G CA -0.547 44.464 45.100 -0.148 0.000 0.922 100 G HN 0.125 nan 8.290 nan 0.000 0.480 101 D N -0.744 119.579 120.400 -0.129 0.000 3.515 101 D HA 0.017 4.663 4.640 0.010 0.000 0.247 101 D C 0.568 176.807 176.300 -0.101 0.000 1.084 101 D CA 1.263 55.180 54.000 -0.138 0.000 1.030 101 D CB -1.255 39.315 40.800 -0.384 0.000 0.946 101 D HN 1.669 nan 8.370 nan 0.000 0.420 102 A N 1.771 124.510 122.820 -0.135 0.000 2.906 102 A HA 0.295 4.621 4.320 0.010 0.000 0.289 102 A C 0.433 178.079 177.584 0.103 0.000 1.675 102 A CA -0.186 51.551 52.037 -0.500 0.000 1.372 102 A CB -0.017 18.106 19.000 -1.461 0.000 1.091 102 A HN 0.347 nan 8.150 nan 0.000 0.579 103 W N 0.932 122.353 121.300 0.201 0.000 2.119 103 W HA 0.597 5.264 4.660 0.011 0.000 0.530 103 W C 0.932 177.726 176.519 0.458 0.000 1.988 103 W CA -0.939 56.539 57.345 0.221 0.000 2.234 103 W CB -0.179 29.336 29.460 0.092 0.000 2.045 103 W HN 0.630 nan 8.180 nan 0.000 0.754 104 A N 1.308 124.440 122.820 0.520 0.000 2.531 104 A HA 0.427 4.753 4.320 0.010 0.000 0.236 104 A C 0.141 177.980 177.584 0.425 0.000 1.062 104 A CA 0.684 52.968 52.037 0.412 0.000 0.760 104 A CB -0.436 18.693 19.000 0.214 0.000 0.995 104 A HN 0.554 nan 8.150 nan 0.000 0.501 105 S N 1.266 117.199 115.700 0.390 0.000 2.685 105 S HA 0.794 5.271 4.470 0.010 0.000 0.282 105 S C -0.938 173.844 174.600 0.304 0.000 1.159 105 S CA -0.668 57.707 58.200 0.292 0.000 0.833 105 S CB 1.831 65.073 63.200 0.069 0.000 1.151 105 S HN 1.044 nan 8.310 nan 0.000 0.485 106 Q N 0.486 120.448 119.800 0.271 0.000 2.386 106 Q HA 0.564 4.910 4.340 0.010 0.000 0.274 106 Q C -2.211 173.789 176.000 0.001 0.000 1.011 106 Q CA -0.700 55.206 55.803 0.172 0.000 0.867 106 Q CB 2.369 31.257 28.738 0.249 0.000 1.409 106 Q HN 0.742 nan 8.270 nan 0.000 0.395 107 V N 4.150 123.914 119.914 -0.251 0.000 2.628 107 V HA 0.681 4.807 4.120 0.010 0.000 0.306 107 V C -0.303 175.803 176.094 0.021 0.000 1.045 107 V CA -0.674 61.404 62.300 -0.369 0.000 0.905 107 V CB 1.817 32.932 31.823 -1.180 0.000 0.997 107 V HN 0.761 nan 8.190 nan 0.000 0.436 108 I N 2.184 122.857 120.570 0.172 0.000 2.802 108 I HA 0.506 4.682 4.170 0.010 0.000 0.298 108 I C -0.534 175.690 176.117 0.178 0.000 1.176 108 I CA -0.462 60.963 61.300 0.209 0.000 1.025 108 I CB 2.433 40.564 38.000 0.217 0.000 1.243 108 I HN 0.813 nan 8.210 nan 0.000 0.424 109 E N 6.926 127.153 120.200 0.045 0.000 2.249 109 E HA 0.451 4.807 4.350 0.010 0.000 0.280 109 E C -1.024 175.523 176.600 -0.087 0.000 1.016 109 E CA -0.631 55.597 56.400 -0.286 0.000 0.830 109 E CB 1.197 30.638 29.700 -0.432 0.000 1.081 109 E HN 0.507 nan 8.360 nan 0.000 0.395 110 R N 3.529 123.993 120.500 -0.060 0.000 2.515 110 R HA 0.167 4.513 4.340 0.010 0.000 0.278 110 R C -0.989 175.331 176.300 0.034 0.000 1.107 110 R CA -0.485 55.639 56.100 0.040 0.000 0.945 110 R CB 0.732 31.100 30.300 0.113 0.000 1.219 110 R HN 0.702 nan 8.270 nan 0.000 0.434 111 N N 2.537 121.236 118.700 -0.002 0.000 2.725 111 N HA -0.203 4.544 4.740 0.010 0.000 0.251 111 N C 0.485 175.977 175.510 -0.029 0.000 1.031 111 N CA 1.778 54.831 53.050 0.005 0.000 0.720 111 N CB -0.956 37.556 38.487 0.042 0.000 0.930 111 N HN 1.097 nan 8.380 nan 0.000 0.543 112 G N -1.826 106.917 108.800 -0.094 0.000 2.162 112 G HA2 -0.353 3.613 3.960 0.010 0.000 0.260 112 G HA3 -0.353 3.613 3.960 0.010 0.000 0.260 112 G C 0.066 174.851 174.900 -0.191 0.000 0.976 112 G CA 1.033 46.070 45.100 -0.105 0.000 0.655 112 G HN 0.468 nan 8.290 nan 0.000 0.533 113 K N -0.729 119.491 120.400 -0.301 0.000 2.281 113 K HA 0.749 5.076 4.320 0.010 0.000 0.242 113 K C -0.960 175.231 176.600 -0.681 0.000 0.971 113 K CA -0.779 55.278 56.287 -0.384 0.000 0.834 113 K CB 1.481 33.739 32.500 -0.404 0.000 1.181 113 K HN 0.062 nan 8.250 nan 0.000 0.435 114 F N 1.124 120.840 119.950 -0.391 0.000 2.477 114 F HA 0.338 4.871 4.527 0.010 0.000 0.335 114 F C -0.497 175.156 175.800 -0.245 0.000 1.130 114 F CA -0.839 57.042 58.000 -0.198 0.000 0.948 114 F CB 1.106 40.073 39.000 -0.055 0.000 1.154 114 F HN 0.298 nan 8.300 nan 0.000 0.439 115 Y N 2.248 122.652 120.300 0.174 0.000 2.331 115 Y HA 0.256 4.812 4.550 0.010 0.000 0.338 115 Y C -0.730 175.128 175.900 -0.071 0.000 0.976 115 Y CA -1.007 57.100 58.100 0.012 0.000 1.137 115 Y CB 1.231 39.641 38.460 -0.083 0.000 1.172 115 Y HN 0.552 nan 8.280 nan 0.000 0.478 116 W N 6.390 127.538 121.300 -0.254 0.000 2.296 116 W HA 0.387 5.053 4.660 0.010 0.000 0.316 116 W C -1.760 174.522 176.519 -0.395 0.000 1.022 116 W CA -1.927 55.185 57.345 -0.388 0.000 1.324 116 W CB 0.211 29.274 29.460 -0.662 0.000 1.227 116 W HN 0.501 nan 8.180 nan 0.000 0.409 117 Y N 4.785 125.247 120.300 0.270 0.000 2.316 117 Y HA 0.384 4.940 4.550 0.011 0.000 0.331 117 Y C 0.752 176.689 175.900 0.060 0.000 1.083 117 Y CA -0.445 57.736 58.100 0.136 0.000 1.206 117 Y CB 0.882 39.413 38.460 0.118 0.000 1.195 117 Y HN 0.168 nan 8.280 nan 0.000 0.497 118 V N -0.615 119.319 119.914 0.032 0.000 2.914 118 V HA 0.679 4.805 4.120 0.010 0.000 0.314 118 V C -0.347 175.809 176.094 0.103 0.000 1.084 118 V CA -0.914 61.331 62.300 -0.092 0.000 0.963 118 V CB 1.805 33.316 31.823 -0.520 0.000 1.025 118 V HN 0.673 nan 8.190 nan 0.000 0.432 119 T N 3.625 118.348 114.554 0.283 0.000 2.767 119 T HA 0.715 5.071 4.350 0.010 0.000 0.288 119 T C -0.096 174.819 174.700 0.359 0.000 0.963 119 T CA -0.187 62.120 62.100 0.346 0.000 1.019 119 T CB 1.062 70.195 68.868 0.440 0.000 0.923 119 T HN 1.452 nan 8.240 nan 0.000 0.468 120 V N 1.070 121.136 119.914 0.254 0.000 3.159 120 V HA 0.788 4.914 4.120 0.010 0.000 0.308 120 V C -0.634 175.489 176.094 0.048 0.000 1.190 120 V CA -1.750 60.610 62.300 0.101 0.000 1.037 120 V CB 2.046 33.783 31.823 -0.144 0.000 1.060 120 V HN 0.635 nan 8.190 nan 0.000 0.437 121 R N 1.937 122.268 120.500 -0.281 0.000 2.267 121 R HA 0.335 4.681 4.340 0.010 0.000 0.319 121 R C -0.010 176.157 176.300 -0.222 0.000 1.067 121 R CA 0.026 55.760 56.100 -0.610 0.000 0.936 121 R CB -0.196 29.644 30.300 -0.767 0.000 1.006 121 R HN 1.001 nan 8.270 nan 0.000 0.452 122 H N 2.382 121.366 119.070 -0.143 0.000 2.690 122 H HA 0.044 4.606 4.556 0.010 0.000 0.365 122 H C -0.295 175.031 175.328 -0.003 0.000 1.142 122 H CA 0.023 56.114 56.048 0.073 0.000 1.417 122 H CB 0.819 30.658 29.762 0.128 0.000 1.446 122 H HN 0.832 nan 8.280 nan 0.000 0.599 123 D N 1.630 122.099 120.400 0.115 0.000 2.369 123 D HA -0.103 4.543 4.640 0.010 0.000 0.241 123 D C 0.514 176.963 176.300 0.250 0.000 1.271 123 D CA -0.287 53.797 54.000 0.140 0.000 0.942 123 D CB 0.471 41.317 40.800 0.077 0.000 1.129 123 D HN 0.368 nan 8.370 nan 0.000 0.476 124 D N -1.189 119.283 120.400 0.120 0.000 2.351 124 D HA -0.118 4.528 4.640 0.010 0.000 0.216 124 D C 1.825 178.172 176.300 0.078 0.000 0.968 124 D CA 1.555 55.602 54.000 0.077 0.000 0.899 124 D CB -0.554 40.270 40.800 0.040 0.000 0.907 124 D HN 0.691 nan 8.370 nan 0.000 0.514 125 T N -2.092 112.541 114.554 0.132 0.000 2.962 125 T HA -0.070 4.286 4.350 0.010 0.000 0.270 125 T C 0.976 175.663 174.700 -0.022 0.000 1.088 125 T CA 0.628 62.778 62.100 0.082 0.000 1.127 125 T CB 0.237 69.186 68.868 0.136 0.000 0.883 125 T HN -0.145 nan 8.240 nan 0.000 0.493 126 K N 1.919 122.245 120.400 -0.123 0.000 3.050 126 K HA 0.332 4.658 4.320 0.010 0.000 0.185 126 K C -3.229 173.226 176.600 -0.242 0.000 1.147 126 K CA -1.646 54.437 56.287 -0.340 0.000 0.916 126 K CB 1.812 33.841 32.500 -0.785 0.000 1.119 126 K HN 0.215 nan 8.250 nan 0.000 0.605 127 P HA 0.128 nan 4.420 nan 0.000 0.266 127 P C 0.369 177.661 177.300 -0.014 0.000 1.195 127 P CA 0.793 63.880 63.100 -0.021 0.000 0.768 127 P CB 0.755 32.451 31.700 -0.006 0.000 0.838 128 G N 1.262 110.056 108.800 -0.010 0.000 2.408 128 G HA2 -0.041 3.925 3.960 0.010 0.000 0.682 128 G HA3 -0.041 3.925 3.960 0.010 0.000 0.682 128 G C -1.103 173.788 174.900 -0.015 0.000 1.303 128 G CA -1.086 44.035 45.100 0.035 0.000 0.966 128 G HN 0.245 nan 8.290 nan 0.000 0.560 129 F N 0.799 120.834 119.950 0.142 0.000 2.444 129 F HA 0.607 5.141 4.527 0.011 0.000 0.331 129 F C 1.193 177.090 175.800 0.162 0.000 1.167 129 F CA 1.333 59.413 58.000 0.134 0.000 1.262 129 F CB 1.502 40.596 39.000 0.156 0.000 1.196 129 F HN 1.028 nan 8.300 nan 0.000 0.583 130 A N 2.325 125.371 122.820 0.376 0.000 2.594 130 A HA 0.795 5.121 4.320 0.010 0.000 0.291 130 A C -1.336 176.390 177.584 0.237 0.000 1.105 130 A CA -0.692 51.510 52.037 0.276 0.000 0.694 130 A CB 1.149 20.377 19.000 0.380 0.000 1.291 130 A HN 0.602 nan 8.150 nan 0.000 0.410 131 I N 1.167 121.789 120.570 0.087 0.000 2.354 131 I HA 0.562 4.738 4.170 0.010 0.000 0.292 131 I C 0.774 176.931 176.117 0.066 0.000 0.989 131 I CA -0.266 61.063 61.300 0.048 0.000 1.188 131 I CB 1.974 39.897 38.000 -0.128 0.000 1.342 131 I HN 0.773 nan 8.210 nan 0.000 0.457 132 G N 4.369 113.225 108.800 0.093 0.000 2.644 132 G HA2 0.691 4.657 3.960 0.010 0.000 0.307 132 G HA3 0.691 4.657 3.960 0.010 0.000 0.307 132 G C -1.582 173.348 174.900 0.051 0.000 1.250 132 G CA -0.592 44.567 45.100 0.098 0.000 0.996 132 G HN 0.405 nan 8.290 nan 0.000 0.489 133 V N -0.513 119.504 119.914 0.172 0.000 2.733 133 V HA 0.788 4.914 4.120 0.010 0.000 0.306 133 V C -0.365 175.895 176.094 0.277 0.000 1.084 133 V CA -0.126 62.219 62.300 0.075 0.000 0.905 133 V CB 1.301 33.062 31.823 -0.102 0.000 1.010 133 V HN 1.458 nan 8.190 nan 0.000 0.424 134 A N 4.971 127.915 122.820 0.206 0.000 2.322 134 A HA 0.983 5.309 4.320 0.010 0.000 0.327 134 A C -0.956 176.764 177.584 0.227 0.000 1.134 134 A CA -0.448 51.714 52.037 0.208 0.000 0.831 134 A CB 2.095 21.163 19.000 0.114 0.000 1.288 134 A HN 1.735 nan 8.150 nan 0.000 0.472 135 V N -0.363 119.684 119.914 0.223 0.000 2.925 135 V HA 0.877 5.003 4.120 0.010 0.000 0.311 135 V C -0.017 176.095 176.094 0.031 0.000 1.104 135 V CA 0.543 62.886 62.300 0.072 0.000 0.954 135 V CB 2.115 33.876 31.823 -0.103 0.000 1.022 135 V HN 1.724 nan 8.190 nan 0.000 0.427 136 G N 2.692 111.383 108.800 -0.181 0.000 2.690 136 G HA2 0.479 4.446 3.960 0.010 0.000 0.291 136 G HA3 0.479 4.446 3.960 0.010 0.000 0.291 136 G C -0.627 174.099 174.900 -0.290 0.000 1.403 136 G CA -0.259 44.531 45.100 -0.516 0.000 0.864 136 G HN 0.575 nan 8.290 nan 0.000 0.480 137 D N -0.555 119.687 120.400 -0.264 0.000 2.350 137 D HA 0.139 4.786 4.640 0.010 0.000 0.213 137 D C 1.317 177.589 176.300 -0.047 0.000 1.031 137 D CA 1.000 54.938 54.000 -0.104 0.000 0.861 137 D CB 0.699 41.438 40.800 -0.103 0.000 0.926 137 D HN 0.478 nan 8.370 nan 0.000 0.520 138 S N -0.948 114.570 115.700 -0.303 0.000 2.651 138 S HA 0.413 4.889 4.470 0.010 0.000 0.279 138 S C -2.426 171.427 174.600 -1.245 0.000 1.148 138 S CA -1.043 56.804 58.200 -0.589 0.000 0.837 138 S CB 2.683 65.650 63.200 -0.388 0.000 1.138 138 S HN -0.314 nan 8.310 nan 0.000 0.478 139 P HA 0.026 nan 4.420 nan 0.000 0.225 139 P C 1.190 178.140 177.300 -0.583 0.000 1.148 139 P CA 0.886 63.081 63.100 -1.509 0.000 0.779 139 P CB -0.409 30.121 31.700 -1.950 0.000 0.780 140 I N -5.478 114.789 120.570 -0.506 0.000 3.914 140 I HA 0.489 4.665 4.170 0.010 0.000 0.333 140 I C 0.764 176.825 176.117 -0.094 0.000 1.449 140 I CA -0.247 60.950 61.300 -0.172 0.000 1.135 140 I CB -0.243 37.588 38.000 -0.281 0.000 1.073 140 I HN -0.031 nan 8.210 nan 0.000 0.401 141 G N 2.608 111.104 108.800 -0.506 0.000 2.542 141 G HA2 -0.227 3.739 3.960 0.010 0.000 0.235 141 G HA3 -0.227 3.739 3.960 0.010 0.000 0.235 141 G C -2.597 172.047 174.900 -0.427 0.000 1.286 141 G CA -0.289 44.318 45.100 -0.822 0.000 0.904 141 G HN 0.360 nan 8.290 nan 0.000 0.577 142 P HA 0.473 nan 4.420 nan 0.000 0.269 142 P C -0.757 176.347 177.300 -0.326 0.000 1.215 142 P CA 0.274 63.264 63.100 -0.182 0.000 0.780 142 P CB 0.264 31.908 31.700 -0.093 0.000 0.898 143 F N 1.475 121.427 119.950 0.003 0.000 2.480 143 F HA 0.490 5.024 4.527 0.011 0.000 0.329 143 F C 1.050 176.793 175.800 -0.095 0.000 1.091 143 F CA -0.241 57.754 58.000 -0.009 0.000 0.972 143 F CB 2.061 41.111 39.000 0.082 0.000 1.150 143 F HN 0.067 nan 8.300 nan 0.000 0.467 144 K N 0.904 121.345 120.400 0.069 0.000 2.477 144 K HA 0.200 4.526 4.320 0.010 0.000 0.255 144 K C -1.556 174.999 176.600 -0.075 0.000 0.952 144 K CA -1.233 55.014 56.287 -0.066 0.000 0.826 144 K CB 2.085 34.553 32.500 -0.052 0.000 1.331 144 K HN 0.472 nan 8.250 nan 0.000 0.437 145 D N 1.292 121.571 120.400 -0.201 0.000 2.586 145 D HA -0.048 4.598 4.640 0.010 0.000 0.234 145 D C 0.292 176.654 176.300 0.103 0.000 1.132 145 D CA 0.406 54.384 54.000 -0.037 0.000 0.860 145 D CB 1.164 41.967 40.800 0.006 0.000 1.159 145 D HN 0.627 nan 8.370 nan 0.000 0.490 146 A N 3.867 126.796 122.820 0.181 0.000 2.238 146 A HA 0.132 4.459 4.320 0.010 0.000 0.210 146 A C 1.746 179.414 177.584 0.139 0.000 1.179 146 A CA 0.123 52.251 52.037 0.151 0.000 0.827 146 A CB 0.130 19.243 19.000 0.189 0.000 0.856 146 A HN 0.664 nan 8.150 nan 0.000 0.488 147 L N -3.076 118.247 121.223 0.167 0.000 2.663 147 L HA 0.319 4.665 4.340 0.010 0.000 0.218 147 L C 1.708 178.643 176.870 0.108 0.000 1.043 147 L CA 0.795 55.701 54.840 0.111 0.000 0.876 147 L CB 0.430 42.532 42.059 0.072 0.000 1.263 147 L HN 0.475 nan 8.230 nan 0.000 0.486 148 G N 1.498 110.423 108.800 0.209 0.000 2.176 148 G HA2 -0.276 3.690 3.960 0.010 0.000 0.253 148 G HA3 -0.276 3.690 3.960 0.010 0.000 0.253 148 G C 0.144 175.131 174.900 0.145 0.000 0.979 148 G CA 0.762 45.997 45.100 0.226 0.000 0.641 148 G HN 0.468 nan 8.290 nan 0.000 0.530 149 K N -1.582 118.737 120.400 -0.136 0.000 2.571 149 K HA 0.829 5.155 4.320 0.010 0.000 0.289 149 K C -0.005 175.895 176.600 -1.167 0.000 1.028 149 K CA -0.516 55.288 56.287 -0.805 0.000 0.895 149 K CB 0.717 32.988 32.500 -0.382 0.000 1.534 149 K HN 1.240 nan 8.250 nan 0.000 0.421 150 A N 0.841 122.695 122.820 -1.610 0.000 2.445 150 A HA 0.230 4.556 4.320 0.010 0.000 0.242 150 A C 0.700 178.011 177.584 -0.455 0.000 1.075 150 A CA -0.494 50.848 52.037 -1.158 0.000 0.777 150 A CB 0.179 18.696 19.000 -0.805 0.000 1.013 150 A HN 0.738 nan 8.150 nan 0.000 0.493 151 L N 2.191 123.260 121.223 -0.257 0.000 2.095 151 L HA 0.207 4.553 4.340 0.010 0.000 0.204 151 L C 0.279 177.022 176.870 -0.212 0.000 1.080 151 L CA 1.529 56.269 54.840 -0.166 0.000 0.759 151 L CB -0.054 41.964 42.059 -0.069 0.000 0.914 151 L HN 0.593 nan 8.230 nan 0.000 0.439 152 I N 0.368 120.795 120.570 -0.239 0.000 2.466 152 I HA 0.298 4.474 4.170 0.010 0.000 0.289 152 I C -0.243 175.791 176.117 -0.138 0.000 1.026 152 I CA -0.292 60.859 61.300 -0.248 0.000 1.078 152 I CB 1.158 38.869 38.000 -0.482 0.000 1.249 152 I HN 0.152 nan 8.210 nan 0.000 0.429 153 T N 0.969 115.459 114.554 -0.107 0.000 2.945 153 T HA 0.274 4.630 4.350 0.010 0.000 0.286 153 T C 0.946 175.634 174.700 -0.019 0.000 1.025 153 T CA -0.642 61.405 62.100 -0.088 0.000 1.039 153 T CB 1.971 70.724 68.868 -0.192 0.000 1.068 153 T HN 0.478 nan 8.240 nan 0.000 0.497 154 N N 1.564 120.264 118.700 0.001 0.000 2.094 154 N HA -0.206 4.540 4.740 0.010 0.000 0.191 154 N C 1.408 176.934 175.510 0.028 0.000 1.023 154 N CA 2.200 55.282 53.050 0.053 0.000 0.857 154 N CB -0.486 38.032 38.487 0.051 0.000 1.013 154 N HN 0.836 nan 8.380 nan 0.000 0.426 155 D N -0.720 119.668 120.400 -0.019 0.000 2.348 155 D HA -0.144 4.503 4.640 0.010 0.000 0.216 155 D C 1.507 177.803 176.300 -0.006 0.000 0.970 155 D CA 0.433 54.421 54.000 -0.019 0.000 0.889 155 D CB -0.318 40.455 40.800 -0.045 0.000 0.912 155 D HN 0.446 nan 8.370 nan 0.000 0.524 156 M N 0.773 120.377 119.600 0.007 0.000 2.557 156 M HA -0.025 4.461 4.480 0.010 0.000 0.259 156 M C 0.290 176.627 176.300 0.061 0.000 1.086 156 M CA 0.881 56.197 55.300 0.027 0.000 1.096 156 M CB 0.121 32.739 32.600 0.030 0.000 1.424 156 M HN 0.010 nan 8.290 nan 0.000 0.488 157 T N -2.379 112.218 114.554 0.071 0.000 3.008 157 T HA 0.383 4.739 4.350 0.010 0.000 0.328 157 T C 0.272 174.988 174.700 0.025 0.000 1.020 157 T CA -0.766 61.374 62.100 0.067 0.000 1.043 157 T CB 0.864 69.813 68.868 0.134 0.000 1.010 157 T HN 0.207 nan 8.240 nan 0.000 0.466 158 T N -1.804 112.750 114.554 0.001 0.000 3.182 158 T HA 0.137 4.493 4.350 0.010 0.000 0.277 158 T C 0.985 175.670 174.700 -0.025 0.000 1.013 158 T CA -0.214 61.878 62.100 -0.013 0.000 0.900 158 T CB -0.066 68.795 68.868 -0.012 0.000 1.098 158 T HN 0.610 nan 8.240 nan 0.000 0.543 159 D N 0.933 121.314 120.400 -0.032 0.000 2.378 159 D HA -0.006 4.641 4.640 0.010 0.000 0.227 159 D C 0.555 176.827 176.300 -0.046 0.000 1.012 159 D CA 0.248 54.224 54.000 -0.039 0.000 0.905 159 D CB 0.082 40.854 40.800 -0.047 0.000 0.895 159 D HN 0.437 nan 8.370 nan 0.000 0.532 160 T N 0.171 114.692 114.554 -0.055 0.000 2.933 160 T HA 0.352 4.708 4.350 0.010 0.000 0.305 160 T C -2.369 172.279 174.700 -0.087 0.000 1.092 160 T CA -1.442 60.612 62.100 -0.077 0.000 1.008 160 T CB 2.428 71.231 68.868 -0.108 0.000 1.102 160 T HN -0.295 nan 8.240 nan 0.000 0.469 161 P HA 0.201 nan 4.420 nan 0.000 0.240 161 P C 0.980 178.205 177.300 -0.125 0.000 1.190 161 P CA -0.034 63.021 63.100 -0.075 0.000 0.781 161 P CB -0.324 31.350 31.700 -0.043 0.000 0.931 162 I N -0.339 120.069 120.570 -0.270 0.000 2.993 162 I HA 0.108 4.284 4.170 0.010 0.000 0.286 162 I C 0.354 176.285 176.117 -0.311 0.000 1.215 162 I CA 0.056 61.034 61.300 -0.537 0.000 1.393 162 I CB 0.313 37.507 38.000 -1.345 0.000 1.371 162 I HN -0.243 nan 8.210 nan 0.000 0.602 163 D N 3.153 123.490 120.400 -0.104 0.000 2.593 163 D HA 0.076 4.723 4.640 0.010 0.000 0.241 163 D C -0.021 176.566 176.300 0.478 0.000 1.257 163 D CA -0.489 53.617 54.000 0.177 0.000 0.828 163 D CB -0.528 40.403 40.800 0.218 0.000 1.049 163 D HN 0.927 nan 8.370 nan 0.000 0.490 164 W N 0.319 121.805 121.300 0.309 0.000 2.252 164 W HA 0.325 4.991 4.660 0.009 0.000 0.338 164 W C 0.500 177.170 176.519 0.252 0.000 0.914 164 W CA -0.478 57.072 57.345 0.341 0.000 1.754 164 W CB -0.063 29.568 29.460 0.285 0.000 1.135 164 W HN -0.226 nan 8.180 nan 0.000 0.531 165 D N 0.105 120.527 120.400 0.035 0.000 2.277 165 D HA -0.143 4.503 4.640 0.010 0.000 0.208 165 D C -0.024 176.454 176.300 0.297 0.000 0.962 165 D CA 0.838 54.884 54.000 0.077 0.000 0.865 165 D CB -0.467 40.313 40.800 -0.034 0.000 0.939 165 D HN 0.242 nan 8.370 nan 0.000 0.510 166 D N 1.543 122.172 120.400 0.382 0.000 2.639 166 D HA 0.244 4.890 4.640 0.010 0.000 0.233 166 D C 0.503 177.082 176.300 0.465 0.000 1.161 166 D CA -0.148 54.173 54.000 0.536 0.000 1.003 166 D CB 0.459 41.501 40.800 0.404 0.000 1.034 166 D HN 0.498 nan 8.370 nan 0.000 0.514 167 I N -3.190 117.679 120.570 0.499 0.000 3.145 167 I HA 0.475 4.651 4.170 0.010 0.000 0.313 167 I C -0.411 175.958 176.117 0.421 0.000 1.122 167 I CA -0.808 60.731 61.300 0.399 0.000 0.987 167 I CB 2.655 40.850 38.000 0.324 0.000 1.236 167 I HN -0.222 nan 8.210 nan 0.000 0.453 168 D N 2.325 122.933 120.400 0.346 0.000 3.061 168 D HA -0.071 4.575 4.640 0.010 0.000 0.252 168 D C -2.506 174.011 176.300 0.362 0.000 1.080 168 D CA 0.080 54.263 54.000 0.305 0.000 0.871 168 D CB -0.289 40.651 40.800 0.233 0.000 1.018 168 D HN 0.575 nan 8.370 nan 0.000 0.425 169 P HA 0.289 nan 4.420 nan 0.000 0.278 169 P C -0.655 176.798 177.300 0.255 0.000 1.238 169 P CA -0.318 62.966 63.100 0.306 0.000 0.794 169 P CB 1.739 33.560 31.700 0.202 0.000 0.955 170 S N 1.568 117.408 115.700 0.233 0.000 2.557 170 S HA 0.531 5.007 4.470 0.010 0.000 0.291 170 S C -1.021 173.636 174.600 0.095 0.000 1.116 170 S CA -0.592 57.667 58.200 0.098 0.000 0.992 170 S CB 0.719 63.944 63.200 0.040 0.000 1.028 170 S HN 0.173 nan 8.310 nan 0.000 0.484 171 V N 5.129 125.028 119.914 -0.026 0.000 2.628 171 V HA 0.704 4.830 4.120 0.010 0.000 0.306 171 V C -0.927 175.263 176.094 0.160 0.000 1.045 171 V CA -0.686 61.626 62.300 0.019 0.000 0.905 171 V CB 1.631 33.291 31.823 -0.271 0.000 0.997 171 V HN 0.842 nan 8.190 nan 0.000 0.436 172 F N 5.071 125.108 119.950 0.145 0.000 2.561 172 F HA 0.701 5.235 4.527 0.012 0.000 0.313 172 F C -0.860 175.100 175.800 0.266 0.000 1.126 172 F CA -0.654 57.450 58.000 0.173 0.000 0.918 172 F CB 1.489 40.600 39.000 0.186 0.000 1.199 172 F HN 0.353 nan 8.300 nan 0.000 0.444 173 I N 5.391 125.685 120.570 -0.461 0.000 2.330 173 I HA 0.237 4.414 4.170 0.010 0.000 0.289 173 I C -0.281 175.506 176.117 -0.550 0.000 1.001 173 I CA -0.568 60.561 61.300 -0.286 0.000 1.193 173 I CB 0.996 38.900 38.000 -0.160 0.000 1.345 173 I HN 0.539 nan 8.210 nan 0.000 0.461 174 D N 3.816 124.212 120.400 -0.006 0.000 2.398 174 D HA 0.044 4.691 4.640 0.010 0.000 0.247 174 D C 0.840 177.231 176.300 0.152 0.000 1.227 174 D CA -0.160 54.005 54.000 0.275 0.000 0.980 174 D CB 1.005 42.183 40.800 0.631 0.000 1.106 174 D HN 0.413 nan 8.370 nan 0.000 0.493 175 D N -0.525 120.009 120.400 0.225 0.000 2.264 175 D HA -0.127 4.520 4.640 0.010 0.000 0.208 175 D C 0.887 177.256 176.300 0.114 0.000 0.966 175 D CA 0.749 54.834 54.000 0.143 0.000 0.864 175 D CB -0.092 40.802 40.800 0.157 0.000 0.933 175 D HN 0.499 nan 8.370 nan 0.000 0.499 176 D N -0.918 119.565 120.400 0.139 0.000 2.340 176 D HA 0.094 4.741 4.640 0.010 0.000 0.220 176 D C 1.505 177.849 176.300 0.075 0.000 1.039 176 D CA 0.641 54.703 54.000 0.102 0.000 0.866 176 D CB -0.167 40.702 40.800 0.116 0.000 0.913 176 D HN 0.176 nan 8.370 nan 0.000 0.523 177 G N 0.179 109.021 108.800 0.070 0.000 2.179 177 G HA2 -0.326 3.640 3.960 0.010 0.000 0.260 177 G HA3 -0.326 3.640 3.960 0.010 0.000 0.260 177 G C 0.128 175.036 174.900 0.013 0.000 0.977 177 G CA 0.244 45.363 45.100 0.031 0.000 0.641 177 G HN 0.594 nan 8.290 nan 0.000 0.533 178 Q N 0.989 120.816 119.800 0.045 0.000 2.307 178 Q HA 0.713 5.060 4.340 0.010 0.000 0.259 178 Q C 0.380 176.321 176.000 -0.098 0.000 0.998 178 Q CA 0.616 56.380 55.803 -0.065 0.000 0.923 178 Q CB 0.822 29.525 28.738 -0.060 0.000 1.196 178 Q HN 1.046 nan 8.270 nan 0.000 0.416 179 A N 4.550 127.257 122.820 -0.188 0.000 2.316 179 A HA 0.646 4.972 4.320 0.010 0.000 0.284 179 A C -1.322 176.110 177.584 -0.253 0.000 1.115 179 A CA -0.266 51.721 52.037 -0.083 0.000 0.812 179 A CB 0.438 19.400 19.000 -0.063 0.000 1.064 179 A HN 0.773 nan 8.150 nan 0.000 0.489 180 Y N 0.090 120.519 120.300 0.215 0.000 2.477 180 Y HA 0.520 5.077 4.550 0.012 0.000 0.347 180 Y C -0.439 175.586 175.900 0.209 0.000 0.981 180 Y CA -0.764 57.477 58.100 0.234 0.000 1.033 180 Y CB 2.148 40.861 38.460 0.421 0.000 1.245 180 Y HN 0.615 nan 8.280 nan 0.000 0.455 181 L N 3.673 125.048 121.223 0.253 0.000 2.287 181 L HA 0.614 4.961 4.340 0.010 0.000 0.287 181 L C -1.754 175.325 176.870 0.349 0.000 1.022 181 L CA -0.388 54.580 54.840 0.212 0.000 0.814 181 L CB -0.003 42.075 42.059 0.032 0.000 1.217 181 L HN 0.460 nan 8.230 nan 0.000 0.420 182 F N 4.659 124.811 119.950 0.337 0.000 2.450 182 F HA 0.692 5.225 4.527 0.010 0.000 0.332 182 F C -0.352 175.733 175.800 0.475 0.000 1.093 182 F CA -0.061 58.140 58.000 0.334 0.000 1.003 182 F CB 1.342 40.413 39.000 0.118 0.000 1.151 182 F HN 0.705 nan 8.300 nan 0.000 0.474 183 W N 1.084 122.516 121.300 0.219 0.000 2.926 183 W HA 0.761 5.428 4.660 0.012 0.000 0.361 183 W C -0.873 175.767 176.519 0.202 0.000 1.195 183 W CA -1.302 56.166 57.345 0.205 0.000 1.177 183 W CB 0.976 30.534 29.460 0.163 0.000 1.453 183 W HN 0.929 nan 8.180 nan 0.000 0.571 184 G N 1.706 110.716 108.800 0.350 0.000 2.348 184 G HA2 0.228 4.194 3.960 0.010 0.000 0.606 184 G HA3 0.228 4.194 3.960 0.010 0.000 0.606 184 G C -2.375 172.785 174.900 0.434 0.000 1.466 184 G CA -0.859 44.380 45.100 0.232 0.000 0.950 184 G HN 1.049 nan 8.290 nan 0.000 0.657 185 N N 0.278 119.194 118.700 0.361 0.000 2.342 185 N HA 0.600 5.346 4.740 0.010 0.000 0.293 185 N C 1.121 176.807 175.510 0.293 0.000 1.026 185 N CA 0.805 54.055 53.050 0.333 0.000 0.857 185 N CB 1.620 40.325 38.487 0.363 0.000 1.256 185 N HN 1.156 nan 8.380 nan 0.000 0.484 186 T N 1.232 115.985 114.554 0.332 0.000 12.493 186 T HA -0.192 4.164 4.350 0.010 0.000 0.412 186 T C -0.108 174.763 174.700 0.285 0.000 1.492 186 T CA 0.957 63.222 62.100 0.276 0.000 2.445 186 T CB -0.688 68.243 68.868 0.105 0.000 2.784 186 T HN 0.617 nan 8.240 nan 0.000 0.755 187 R N 2.379 122.969 120.500 0.150 0.000 2.320 187 R HA 0.427 4.774 4.340 0.010 0.000 0.319 187 R C -2.941 173.185 176.300 -0.290 0.000 0.969 187 R CA -2.264 53.789 56.100 -0.077 0.000 0.857 187 R CB 1.209 31.442 30.300 -0.110 0.000 1.160 187 R HN 0.382 nan 8.270 nan 0.000 0.491 188 P HA 0.367 nan 4.420 nan 0.000 0.285 188 P C -0.635 176.312 177.300 -0.589 0.000 1.259 188 P CA -0.452 62.099 63.100 -0.914 0.000 0.794 188 P CB 1.401 32.171 31.700 -1.550 0.000 0.940 189 R N 2.087 122.217 120.500 -0.618 0.000 2.799 189 R HA 0.682 5.029 4.340 0.010 0.000 0.270 189 R C -0.878 175.131 176.300 -0.484 0.000 1.010 189 R CA -0.798 54.921 56.100 -0.634 0.000 0.916 189 R CB 2.068 31.723 30.300 -1.074 0.000 1.228 189 R HN 0.620 nan 8.270 nan 0.000 0.469 190 Y N -1.875 118.089 120.300 -0.560 0.000 2.638 190 Y HA 0.885 5.441 4.550 0.011 0.000 0.335 190 Y C -1.911 173.900 175.900 -0.148 0.000 1.155 190 Y CA -1.206 56.614 58.100 -0.467 0.000 1.046 190 Y CB 1.799 39.571 38.460 -1.145 0.000 1.303 190 Y HN 0.784 nan 8.280 nan 0.000 0.460 191 A N 1.928 124.647 122.820 -0.168 0.000 2.604 191 A HA 0.566 4.892 4.320 0.010 0.000 0.295 191 A C -1.688 175.877 177.584 -0.032 0.000 1.067 191 A CA -1.374 50.550 52.037 -0.188 0.000 0.683 191 A CB 1.588 20.595 19.000 0.012 0.000 1.281 191 A HN 0.722 nan 8.150 nan 0.000 0.407 192 K N 0.676 121.016 120.400 -0.100 0.000 2.355 192 K HA 0.411 4.737 4.320 0.010 0.000 0.270 192 K C -0.874 175.636 176.600 -0.151 0.000 1.003 192 K CA 0.301 56.462 56.287 -0.209 0.000 0.957 192 K CB 0.459 32.815 32.500 -0.241 0.000 0.939 192 K HN 0.517 nan 8.250 nan 0.000 0.482 193 L N 2.846 123.960 121.223 -0.181 0.000 2.325 193 L HA 0.307 4.653 4.340 0.010 0.000 0.278 193 L C 0.305 177.096 176.870 -0.131 0.000 1.023 193 L CA -0.805 53.962 54.840 -0.121 0.000 0.811 193 L CB 1.543 43.546 42.059 -0.093 0.000 1.249 193 L HN 0.490 nan 8.230 nan 0.000 0.431 194 K N 1.345 121.686 120.400 -0.098 0.000 2.286 194 K HA -0.018 4.308 4.320 0.010 0.000 0.256 194 K C 0.824 177.367 176.600 -0.095 0.000 0.999 194 K CA -0.044 56.191 56.287 -0.088 0.000 0.908 194 K CB 0.685 33.146 32.500 -0.065 0.000 0.981 194 K HN 0.434 nan 8.250 nan 0.000 0.500 195 K N 1.528 121.880 120.400 -0.078 0.000 2.280 195 K HA -0.182 4.145 4.320 0.010 0.000 0.202 195 K C 1.244 177.789 176.600 -0.092 0.000 1.047 195 K CA 1.843 58.085 56.287 -0.075 0.000 0.942 195 K CB -0.046 32.427 32.500 -0.045 0.000 0.739 195 K HN 0.547 nan 8.250 nan 0.000 0.457 196 N N 0.417 119.069 118.700 -0.080 0.000 2.550 196 N HA -0.147 4.599 4.740 0.010 0.000 0.186 196 N C 0.354 175.738 175.510 -0.209 0.000 1.110 196 N CA 0.881 53.883 53.050 -0.079 0.000 0.912 196 N CB -0.068 38.405 38.487 -0.024 0.000 0.968 196 N HN 0.104 nan 8.380 nan 0.000 0.448 197 M N -1.885 117.571 119.600 -0.241 0.000 2.907 197 M HA -0.157 4.329 4.480 0.010 0.000 0.186 197 M C 0.326 176.552 176.300 -0.124 0.000 0.631 197 M CA 1.172 56.281 55.300 -0.318 0.000 0.700 197 M CB -2.375 29.656 32.600 -0.948 0.000 2.523 197 M HN 0.426 nan 8.290 nan 0.000 0.323 198 V N -3.759 116.119 119.914 -0.060 0.000 3.252 198 V HA 0.498 4.624 4.120 0.010 0.000 0.320 198 V C 0.334 176.432 176.094 0.006 0.000 1.459 198 V CA 0.064 62.378 62.300 0.023 0.000 1.095 198 V CB 0.826 32.679 31.823 0.049 0.000 0.997 198 V HN 0.395 nan 8.190 nan 0.000 0.469 199 E N 0.932 121.121 120.200 -0.020 0.000 2.331 199 E HA 0.585 4.941 4.350 0.010 0.000 0.275 199 E C -1.127 175.443 176.600 -0.050 0.000 0.895 199 E CA -0.896 55.483 56.400 -0.036 0.000 0.753 199 E CB 2.949 32.627 29.700 -0.037 0.000 1.216 199 E HN 0.242 nan 8.360 nan 0.000 0.434 200 L N 1.615 122.803 121.223 -0.058 0.000 2.461 200 L HA 0.114 4.461 4.340 0.010 0.000 0.272 200 L C 0.435 177.266 176.870 -0.065 0.000 1.197 200 L CA 0.401 55.203 54.840 -0.064 0.000 0.836 200 L CB 0.161 42.184 42.059 -0.059 0.000 1.105 200 L HN 0.635 nan 8.230 nan 0.000 0.477 201 D N 1.074 121.427 120.400 -0.078 0.000 2.895 201 D HA 0.431 5.078 4.640 0.010 0.000 0.350 201 D C -0.120 176.133 176.300 -0.078 0.000 1.389 201 D CA 0.096 54.050 54.000 -0.077 0.000 0.812 201 D CB 0.534 41.280 40.800 -0.091 0.000 1.164 201 D HN 0.690 nan 8.370 nan 0.000 0.455 202 G N 0.449 109.205 108.800 -0.073 0.000 2.315 202 G HA2 0.307 4.273 3.960 0.010 0.000 0.294 202 G HA3 0.307 4.273 3.960 0.010 0.000 0.294 202 G C -2.829 172.025 174.900 -0.076 0.000 1.300 202 G CA -0.876 44.179 45.100 -0.075 0.000 0.843 202 G HN 0.019 nan 8.290 nan 0.000 0.527 203 P HA 0.494 nan 4.420 nan 0.000 0.274 203 P C -0.307 176.923 177.300 -0.116 0.000 1.237 203 P CA -0.352 62.699 63.100 -0.082 0.000 0.793 203 P CB 1.097 32.748 31.700 -0.081 0.000 0.977 204 I N 2.098 122.624 120.570 -0.073 0.000 2.396 204 I HA 0.200 4.376 4.170 0.010 0.000 0.289 204 I C 1.078 177.093 176.117 -0.169 0.000 1.056 204 I CA -0.216 61.036 61.300 -0.081 0.000 1.365 204 I CB 0.266 38.298 38.000 0.054 0.000 1.407 204 I HN 0.145 nan 8.210 nan 0.000 0.509 205 R N 5.030 125.354 120.500 -0.293 0.000 2.589 205 R HA 0.700 5.046 4.340 0.010 0.000 0.293 205 R C -0.445 175.754 176.300 -0.168 0.000 0.963 205 R CA -0.850 55.113 56.100 -0.227 0.000 0.905 205 R CB 1.883 32.017 30.300 -0.276 0.000 1.144 205 R HN 0.687 nan 8.270 nan 0.000 0.459 206 A N 3.730 126.480 122.820 -0.118 0.000 2.388 206 A HA 0.325 4.651 4.320 0.010 0.000 0.257 206 A C 0.153 177.704 177.584 -0.056 0.000 1.095 206 A CA -0.338 51.621 52.037 -0.130 0.000 0.791 206 A CB 0.171 19.099 19.000 -0.120 0.000 1.029 206 A HN 0.668 nan 8.150 nan 0.000 0.489 207 I N 2.020 122.515 120.570 -0.125 0.000 2.353 207 I HA 0.227 4.403 4.170 0.010 0.000 0.293 207 I C 0.285 176.332 176.117 -0.118 0.000 0.992 207 I CA 0.025 61.270 61.300 -0.092 0.000 1.268 207 I CB 1.161 39.030 38.000 -0.219 0.000 1.387 207 I HN 0.716 nan 8.210 nan 0.000 0.478 208 E N 3.687 123.879 120.200 -0.013 0.000 2.212 208 E HA 0.552 4.908 4.350 0.010 0.000 0.270 208 E C 0.497 177.113 176.600 0.026 0.000 0.956 208 E CA -0.462 55.927 56.400 -0.018 0.000 0.825 208 E CB 1.798 31.500 29.700 0.004 0.000 1.167 208 E HN 0.874 nan 8.360 nan 0.000 0.400 209 G N 1.592 110.392 108.800 0.000 0.000 2.163 209 G HA2 -0.218 3.748 3.960 0.010 0.000 0.213 209 G HA3 -0.218 3.748 3.960 0.010 0.000 0.213 209 G C -0.096 174.822 174.900 0.029 0.000 0.991 209 G CA -0.441 44.688 45.100 0.048 0.000 0.653 209 G HN 0.338 nan 8.290 nan 0.000 0.518 210 L N 2.425 123.596 121.223 -0.087 0.000 2.297 210 L HA 0.392 4.738 4.340 0.010 0.000 0.277 210 L C -1.826 174.996 176.870 -0.080 0.000 1.040 210 L CA -1.998 52.746 54.840 -0.161 0.000 0.867 210 L CB 1.230 42.951 42.059 -0.564 0.000 1.244 210 L HN -0.033 nan 8.230 nan 0.000 0.433 211 P HA 0.049 nan 4.420 nan 0.000 0.271 211 P C -0.081 177.261 177.300 0.069 0.000 1.216 211 P CA 0.068 63.111 63.100 -0.095 0.000 0.776 211 P CB 0.792 32.286 31.700 -0.342 0.000 0.881 212 E N -0.496 119.756 120.200 0.087 0.000 2.440 212 E HA -0.253 4.103 4.350 0.010 0.000 0.246 212 E C -0.379 176.383 176.600 0.271 0.000 1.165 212 E CA 0.072 56.560 56.400 0.148 0.000 0.726 212 E CB -1.730 28.033 29.700 0.104 0.000 1.271 212 E HN 0.450 nan 8.360 nan 0.000 0.397 213 F N 0.334 120.349 119.950 0.110 0.000 2.578 213 F HA -0.011 4.521 4.527 0.009 0.000 0.381 213 F C 1.332 177.230 175.800 0.163 0.000 1.069 213 F CA 1.423 59.484 58.000 0.101 0.000 1.231 213 F CB 0.846 39.746 39.000 -0.167 0.000 1.086 213 F HN -0.117 nan 8.300 nan 0.000 0.564 214 T N 4.511 118.719 114.554 -0.577 0.000 3.151 214 T HA 0.162 4.518 4.350 0.010 0.000 0.239 214 T C -0.283 174.025 174.700 -0.653 0.000 0.979 214 T CA 0.551 62.429 62.100 -0.370 0.000 1.194 214 T CB 0.117 68.980 68.868 -0.008 0.000 0.982 214 T HN 0.796 nan 8.240 nan 0.000 0.428 215 E N -0.576 119.157 120.200 -0.778 0.000 2.094 215 E HA 0.527 4.883 4.350 0.010 0.000 0.237 215 E C -1.044 175.491 176.600 -0.108 0.000 1.460 215 E CA -0.626 55.568 56.400 -0.343 0.000 0.965 215 E CB 0.350 30.042 29.700 -0.013 0.000 1.641 215 E HN 0.260 nan 8.360 nan 0.000 0.532 216 A N 0.161 122.994 122.820 0.022 0.000 2.739 216 A HA -0.165 4.162 4.320 0.010 0.000 0.296 216 A C 0.027 177.761 177.584 0.250 0.000 1.488 216 A CA 0.881 52.943 52.037 0.042 0.000 0.746 216 A CB -2.487 16.476 19.000 -0.062 0.000 1.047 216 A HN 0.443 nan 8.150 nan 0.000 0.477 217 I N 0.224 121.004 120.570 0.349 0.000 2.710 217 I HA 0.158 4.334 4.170 0.010 0.000 0.286 217 I C 0.738 177.058 176.117 0.338 0.000 1.181 217 I CA 0.593 62.105 61.300 0.353 0.000 1.430 217 I CB 0.585 38.759 38.000 0.290 0.000 1.367 217 I HN 0.619 nan 8.210 nan 0.000 0.577 218 W N 7.236 128.594 121.300 0.097 0.000 2.900 218 W HA 0.568 5.233 4.660 0.009 0.000 0.336 218 W C -2.072 174.458 176.519 0.019 0.000 1.064 218 W CA -0.620 56.775 57.345 0.083 0.000 1.237 218 W CB 1.628 31.160 29.460 0.120 0.000 1.391 218 W HN 0.069 nan 8.180 nan 0.000 0.468 219 V N 7.169 126.822 119.914 -0.436 0.000 2.513 219 V HA 0.465 4.592 4.120 0.010 0.000 0.299 219 V C 0.123 176.138 176.094 -0.131 0.000 1.035 219 V CA -0.335 61.734 62.300 -0.385 0.000 0.889 219 V CB 1.694 33.002 31.823 -0.859 0.000 0.988 219 V HN 0.621 nan 8.190 nan 0.000 0.440 220 H N 3.030 122.151 119.070 0.084 0.000 2.990 220 H HA 0.646 5.208 4.556 0.010 0.000 0.343 220 H C -1.615 173.937 175.328 0.374 0.000 1.270 220 H CA -1.140 55.101 56.048 0.320 0.000 1.118 220 H CB 2.406 32.458 29.762 0.483 0.000 1.861 220 H HN 0.542 nan 8.280 nan 0.000 0.544 221 K N 1.144 121.808 120.400 0.439 0.000 2.316 221 K HA 0.410 4.736 4.320 0.010 0.000 0.251 221 K C -2.140 174.700 176.600 0.400 0.000 0.934 221 K CA -0.831 55.581 56.287 0.210 0.000 0.802 221 K CB 2.019 34.552 32.500 0.055 0.000 1.171 221 K HN 0.541 nan 8.250 nan 0.000 0.426 222 Y N 4.071 124.479 120.300 0.180 0.000 2.396 222 Y HA 0.155 4.711 4.550 0.009 0.000 0.332 222 Y C -0.005 175.889 175.900 -0.010 0.000 1.034 222 Y CA -0.153 57.986 58.100 0.066 0.000 1.057 222 Y CB 1.096 39.449 38.460 -0.178 0.000 1.220 222 Y HN 1.021 nan 8.280 nan 0.000 0.440 223 Q N 1.696 121.124 119.800 -0.619 0.000 2.049 223 Q HA -0.323 4.024 4.340 0.010 0.000 0.409 223 Q C 0.166 176.024 176.000 -0.236 0.000 0.726 223 Q CA 2.096 57.619 55.803 -0.468 0.000 0.896 223 Q CB -0.878 27.492 28.738 -0.614 0.000 3.134 223 Q HN 0.900 nan 8.270 nan 0.000 0.836 224 D N 0.432 120.719 120.400 -0.189 0.000 2.340 224 D HA 0.097 4.743 4.640 0.010 0.000 0.217 224 D C -0.161 176.057 176.300 -0.136 0.000 1.081 224 D CA 0.162 54.085 54.000 -0.129 0.000 0.842 224 D CB -0.008 40.744 40.800 -0.081 0.000 0.934 224 D HN 0.158 nan 8.370 nan 0.000 0.511 225 N N 0.311 118.914 118.700 -0.161 0.000 2.319 225 N HA 0.231 4.977 4.740 0.010 0.000 0.305 225 N C -1.149 174.156 175.510 -0.343 0.000 1.103 225 N CA -0.468 52.450 53.050 -0.222 0.000 0.815 225 N CB 1.559 39.871 38.487 -0.292 0.000 1.288 225 N HN 0.019 nan 8.380 nan 0.000 0.493 226 Y N 0.739 120.879 120.300 -0.267 0.000 2.334 226 Y HA 0.370 4.926 4.550 0.009 0.000 0.328 226 Y C -0.429 175.355 175.900 -0.192 0.000 1.130 226 Y CA -0.454 57.557 58.100 -0.149 0.000 1.163 226 Y CB 1.006 39.368 38.460 -0.164 0.000 1.207 226 Y HN 0.379 nan 8.280 nan 0.000 0.471 227 Y N 2.886 123.264 120.300 0.131 0.000 2.391 227 Y HA 0.502 5.057 4.550 0.009 0.000 0.341 227 Y C -0.772 175.134 175.900 0.010 0.000 0.965 227 Y CA -0.904 57.265 58.100 0.116 0.000 1.067 227 Y CB 1.764 40.104 38.460 -0.201 0.000 1.199 227 Y HN 0.428 nan 8.280 nan 0.000 0.450 228 L N 4.525 125.790 121.223 0.071 0.000 2.342 228 L HA 0.621 4.967 4.340 0.010 0.000 0.276 228 L C -0.650 176.356 176.870 0.227 0.000 0.997 228 L CA -0.317 54.396 54.840 -0.213 0.000 0.838 228 L CB 0.707 42.139 42.059 -1.044 0.000 1.224 228 L HN 0.749 nan 8.230 nan 0.000 0.416 229 S N 3.440 119.354 115.700 0.357 0.000 2.593 229 S HA 0.803 5.279 4.470 0.010 0.000 0.297 229 S C -0.870 174.013 174.600 0.471 0.000 1.112 229 S CA -0.560 57.898 58.200 0.429 0.000 1.043 229 S CB 1.767 65.182 63.200 0.359 0.000 1.054 229 S HN 0.617 nan 8.310 nan 0.000 0.516 230 Y N -1.826 118.621 120.300 0.244 0.000 2.604 230 Y HA 0.758 5.313 4.550 0.009 0.000 0.331 230 Y C -0.649 175.328 175.900 0.129 0.000 1.158 230 Y CA -1.616 56.605 58.100 0.202 0.000 1.056 230 Y CB 0.564 39.206 38.460 0.303 0.000 1.330 230 Y HN 0.896 nan 8.280 nan 0.000 0.457 231 A N 4.354 127.257 122.820 0.138 0.000 2.492 231 A HA 0.498 4.824 4.320 0.010 0.000 0.254 231 A C -0.362 177.254 177.584 0.053 0.000 1.091 231 A CA -0.161 51.914 52.037 0.064 0.000 0.768 231 A CB -0.009 19.077 19.000 0.144 0.000 1.028 231 A HN 0.881 nan 8.150 nan 0.000 0.498 232 M N 3.911 123.516 119.600 0.008 0.000 2.259 232 M HA 0.557 5.043 4.480 0.010 0.000 0.304 232 M C 0.412 176.761 176.300 0.081 0.000 1.019 232 M CA 0.908 56.247 55.300 0.065 0.000 0.922 232 M CB 1.450 34.002 32.600 -0.081 0.000 1.600 232 M HN 1.815 nan 8.290 nan 0.000 0.433 233 G N 3.107 111.985 108.800 0.130 0.000 2.697 233 G HA2 -0.262 3.704 3.960 0.010 0.000 0.240 233 G HA3 -0.262 3.704 3.960 0.010 0.000 0.240 233 G C -1.306 173.732 174.900 0.230 0.000 1.346 233 G CA 0.027 45.215 45.100 0.146 0.000 0.887 233 G HN 1.065 nan 8.290 nan 0.000 0.569 234 F N 0.419 120.393 119.950 0.041 0.000 2.651 234 F HA 0.527 5.060 4.527 0.010 0.000 0.327 234 F C -2.096 173.722 175.800 0.030 0.000 1.133 234 F CA -1.101 56.923 58.000 0.040 0.000 1.076 234 F CB 1.282 40.318 39.000 0.060 0.000 1.315 234 F HN 0.612 nan 8.300 nan 0.000 0.499 235 P HA 0.131 nan 4.420 nan 0.000 0.265 235 P C -1.196 175.863 177.300 -0.403 0.000 1.187 235 P CA 0.007 62.634 63.100 -0.788 0.000 0.766 235 P CB 0.532 31.963 31.700 -0.448 0.000 0.820 236 E N 2.100 122.057 120.200 -0.406 0.000 2.290 236 E HA 0.141 4.497 4.350 0.010 0.000 0.277 236 E C -0.059 176.482 176.600 -0.098 0.000 1.035 236 E CA -0.295 56.023 56.400 -0.137 0.000 0.873 236 E CB 0.845 30.517 29.700 -0.047 0.000 1.029 236 E HN 0.343 nan 8.360 nan 0.000 0.419 237 K N 1.946 122.313 120.400 -0.056 0.000 2.240 237 K HA 0.441 4.768 4.320 0.010 0.000 0.237 237 K C -0.175 176.395 176.600 -0.049 0.000 1.027 237 K CA -0.856 55.399 56.287 -0.053 0.000 0.937 237 K CB 0.870 33.346 32.500 -0.041 0.000 1.171 237 K HN 0.317 nan 8.250 nan 0.000 0.479 238 I N 1.599 122.137 120.570 -0.053 0.000 2.339 238 I HA 0.273 4.449 4.170 0.010 0.000 0.290 238 I C 0.551 176.603 176.117 -0.108 0.000 0.994 238 I CA -0.181 61.081 61.300 -0.063 0.000 1.191 238 I CB 0.655 38.681 38.000 0.044 0.000 1.343 238 I HN 0.688 nan 8.210 nan 0.000 0.458 239 G N 5.904 114.517 108.800 -0.310 0.000 2.552 239 G HA2 0.686 4.652 3.960 0.010 0.000 0.324 239 G HA3 0.686 4.652 3.960 0.010 0.000 0.324 239 G C -1.479 173.368 174.900 -0.089 0.000 1.217 239 G CA -0.391 44.587 45.100 -0.204 0.000 0.989 239 G HN 0.622 nan 8.290 nan 0.000 0.490 240 Y N -2.370 117.920 120.300 -0.017 0.000 2.609 240 Y HA 0.772 5.329 4.550 0.012 0.000 0.336 240 Y C -0.521 175.521 175.900 0.236 0.000 1.129 240 Y CA -1.408 56.795 58.100 0.172 0.000 1.040 240 Y CB 1.203 39.751 38.460 0.147 0.000 1.310 240 Y HN 0.880 nan 8.280 nan 0.000 0.460 241 A N 4.021 126.980 122.820 0.233 0.000 2.423 241 A HA 0.869 5.195 4.320 0.010 0.000 0.304 241 A C -1.240 176.508 177.584 0.274 0.000 1.104 241 A CA -1.109 51.012 52.037 0.140 0.000 0.757 241 A CB 1.710 20.892 19.000 0.304 0.000 1.313 241 A HN 0.831 nan 8.150 nan 0.000 0.423 242 M N 0.749 120.457 119.600 0.180 0.000 2.528 242 M HA 0.615 5.102 4.480 0.010 0.000 0.321 242 M C 0.244 176.580 176.300 0.060 0.000 1.153 242 M CA -0.289 55.067 55.300 0.092 0.000 0.951 242 M CB 2.581 35.124 32.600 -0.095 0.000 1.705 242 M HN 0.893 nan 8.290 nan 0.000 0.451 243 G N 0.743 109.462 108.800 -0.135 0.000 2.642 243 G HA2 0.506 4.473 3.960 0.010 0.000 0.293 243 G HA3 0.506 4.473 3.960 0.010 0.000 0.293 243 G C -0.273 174.466 174.900 -0.269 0.000 1.341 243 G CA -0.526 44.298 45.100 -0.460 0.000 0.916 243 G HN 0.580 nan 8.290 nan 0.000 0.474 244 K N -0.370 119.869 120.400 -0.268 0.000 2.361 244 K HA 0.209 4.536 4.320 0.010 0.000 0.194 244 K C 0.856 177.385 176.600 -0.119 0.000 1.032 244 K CA 0.216 56.443 56.287 -0.100 0.000 1.048 244 K CB 0.917 33.354 32.500 -0.105 0.000 0.842 244 K HN 0.385 nan 8.250 nan 0.000 0.526 245 S N -0.086 115.325 115.700 -0.481 0.000 2.599 245 S HA 0.312 4.788 4.470 0.010 0.000 0.287 245 S C 0.547 174.385 174.600 -1.269 0.000 1.105 245 S CA -0.684 57.061 58.200 -0.758 0.000 0.899 245 S CB 1.233 64.151 63.200 -0.470 0.000 1.100 245 S HN -0.014 nan 8.310 nan 0.000 0.482 246 I N 3.059 122.802 120.570 -1.379 0.000 2.614 246 I HA 0.117 4.293 4.170 0.010 0.000 0.258 246 I C 1.616 177.353 176.117 -0.634 0.000 1.189 246 I CA 1.632 62.337 61.300 -0.991 0.000 1.462 246 I CB -0.266 37.296 38.000 -0.729 0.000 1.092 246 I HN 0.693 nan 8.210 nan 0.000 0.442 247 K N 0.621 120.670 120.400 -0.586 0.000 2.404 247 K HA 0.353 4.679 4.320 0.010 0.000 0.194 247 K C 0.953 177.257 176.600 -0.493 0.000 1.023 247 K CA 0.465 56.520 56.287 -0.388 0.000 1.094 247 K CB -0.160 32.255 32.500 -0.141 0.000 0.841 247 K HN 0.474 nan 8.250 nan 0.000 0.523 248 G N 2.535 110.756 108.800 -0.965 0.000 2.632 248 G HA2 -0.217 3.750 3.960 0.010 0.000 0.224 248 G HA3 -0.217 3.750 3.960 0.010 0.000 0.224 248 G C -2.625 171.897 174.900 -0.629 0.000 1.341 248 G CA -0.940 43.444 45.100 -1.194 0.000 0.880 248 G HN 0.058 nan 8.290 nan 0.000 0.566 249 P HA 0.328 nan 4.420 nan 0.000 0.269 249 P C -0.750 176.269 177.300 -0.468 0.000 1.215 249 P CA 0.106 62.992 63.100 -0.356 0.000 0.780 249 P CB 0.357 31.955 31.700 -0.170 0.000 0.898 250 W N 0.946 122.191 121.300 -0.091 0.000 2.433 250 W HA 0.417 5.081 4.660 0.007 0.000 0.315 250 W C -0.539 175.959 176.519 -0.035 0.000 1.087 250 W CA -0.577 56.724 57.345 -0.074 0.000 1.205 250 W CB 1.337 30.751 29.460 -0.076 0.000 1.288 250 W HN -0.005 nan 8.180 nan 0.000 0.504 251 V N 4.830 124.857 119.914 0.190 0.000 2.334 251 V HA 0.094 4.220 4.120 0.010 0.000 0.281 251 V C -0.470 175.697 176.094 0.122 0.000 1.016 251 V CA -1.263 61.108 62.300 0.119 0.000 0.832 251 V CB 0.265 32.106 31.823 0.030 0.000 0.999 251 V HN 0.368 nan 8.190 nan 0.000 0.439 252 Y N 6.030 126.347 120.300 0.029 0.000 2.620 252 Y HA 0.118 4.671 4.550 0.004 0.000 0.330 252 Y C 1.201 177.026 175.900 -0.125 0.000 1.186 252 Y CA 0.447 58.538 58.100 -0.015 0.000 1.467 252 Y CB 0.680 39.169 38.460 0.048 0.000 1.262 252 Y HN 0.521 nan 8.280 nan 0.000 0.550 253 K N 4.384 124.213 120.400 -0.952 0.000 2.373 253 K HA 0.385 4.712 4.320 0.010 0.000 0.200 253 K C 0.590 176.639 176.600 -0.918 0.000 1.054 253 K CA 0.638 56.409 56.287 -0.860 0.000 1.065 253 K CB 0.661 32.612 32.500 -0.915 0.000 0.886 253 K HN 1.002 nan 8.250 nan 0.000 0.546 254 G N 1.139 109.055 108.800 -1.473 0.000 2.298 254 G HA2 -0.078 3.888 3.960 0.010 0.000 0.309 254 G HA3 -0.078 3.888 3.960 0.010 0.000 0.309 254 G C -1.317 173.453 174.900 -0.215 0.000 1.279 254 G CA -1.019 43.640 45.100 -0.734 0.000 1.042 254 G HN 0.004 nan 8.290 nan 0.000 0.480 255 I N 1.454 122.029 120.570 0.009 0.000 2.352 255 I HA 0.284 4.460 4.170 0.010 0.000 0.290 255 I C 1.461 177.594 176.117 0.026 0.000 1.036 255 I CA -0.429 60.900 61.300 0.049 0.000 1.336 255 I CB 1.415 39.428 38.000 0.022 0.000 1.407 255 I HN 0.523 nan 8.210 nan 0.000 0.497 256 L N 6.370 127.592 121.223 -0.001 0.000 2.202 256 L HA 0.275 4.621 4.340 0.010 0.000 0.205 256 L C 0.294 176.963 176.870 -0.335 0.000 1.083 256 L CA 1.443 56.166 54.840 -0.195 0.000 0.790 256 L CB -0.129 41.790 42.059 -0.234 0.000 0.942 256 L HN 0.620 nan 8.230 nan 0.000 0.452 257 N N -0.235 118.320 118.700 -0.242 0.000 2.371 257 N HA 0.203 4.949 4.740 0.010 0.000 0.291 257 N C -1.035 174.379 175.510 -0.160 0.000 1.053 257 N CA -0.516 52.362 53.050 -0.286 0.000 0.870 257 N CB 1.403 39.721 38.487 -0.281 0.000 1.503 257 N HN -0.003 nan 8.380 nan 0.000 0.485 258 E N 0.431 120.536 120.200 -0.157 0.000 2.428 258 E HA 0.060 4.416 4.350 0.010 0.000 0.257 258 E C 0.053 176.597 176.600 -0.094 0.000 1.197 258 E CA -0.198 56.139 56.400 -0.105 0.000 0.974 258 E CB 0.555 30.198 29.700 -0.096 0.000 0.976 258 E HN 0.343 nan 8.360 nan 0.000 0.463 259 V N 1.392 121.258 119.914 -0.079 0.000 2.644 259 V HA -0.019 4.107 4.120 0.010 0.000 0.305 259 V C 0.708 176.764 176.094 -0.063 0.000 1.053 259 V CA 0.416 62.667 62.300 -0.082 0.000 1.186 259 V CB 0.143 31.910 31.823 -0.093 0.000 0.895 259 V HN 0.693 nan 8.190 nan 0.000 0.490 260 A N 4.609 127.405 122.820 -0.041 0.000 2.351 260 A HA 0.608 4.934 4.320 0.010 0.000 0.257 260 A C 1.005 178.596 177.584 0.012 0.000 1.087 260 A CA 0.107 52.155 52.037 0.018 0.000 0.798 260 A CB 0.226 19.288 19.000 0.104 0.000 1.033 260 A HN 1.261 nan 8.150 nan 0.000 0.488 261 G N 0.662 109.487 108.800 0.041 0.000 2.202 261 G HA2 0.268 4.234 3.960 0.010 0.000 0.251 261 G HA3 0.268 4.234 3.960 0.010 0.000 0.251 261 G C 0.514 175.410 174.900 -0.008 0.000 1.219 261 G CA 0.777 45.886 45.100 0.014 0.000 0.943 261 G HN 1.385 nan 8.290 nan 0.000 0.465 262 N N -0.450 118.227 118.700 -0.038 0.000 2.710 262 N HA -0.216 4.530 4.740 0.010 0.000 0.249 262 N C -0.018 175.435 175.510 -0.095 0.000 1.059 262 N CA 1.685 54.695 53.050 -0.067 0.000 0.720 262 N CB -0.984 37.468 38.487 -0.059 0.000 0.983 262 N HN 0.859 nan 8.380 nan 0.000 0.544 263 T N -1.576 112.923 114.554 -0.092 0.000 3.041 263 T HA 0.515 4.871 4.350 0.010 0.000 0.321 263 T C -2.459 172.147 174.700 -0.156 0.000 1.184 263 T CA -1.031 60.996 62.100 -0.122 0.000 1.050 263 T CB 1.754 70.584 68.868 -0.063 0.000 1.159 263 T HN -0.054 nan 8.240 nan 0.000 0.469 264 P HA 0.182 nan 4.420 nan 0.000 0.245 264 P C 0.406 177.492 177.300 -0.357 0.000 1.203 264 P CA 0.135 63.002 63.100 -0.388 0.000 0.792 264 P CB -0.019 31.411 31.700 -0.451 0.000 0.997 265 T N -1.568 112.898 114.554 -0.146 0.000 2.829 265 T HA 0.444 4.800 4.350 0.010 0.000 0.282 265 T C -0.244 174.361 174.700 -0.157 0.000 0.990 265 T CA -0.728 61.284 62.100 -0.146 0.000 1.028 265 T CB 1.240 69.980 68.868 -0.213 0.000 0.951 265 T HN -0.226 nan 8.240 nan 0.000 0.460 266 N N 1.492 120.047 118.700 -0.242 0.000 2.491 266 N HA 0.305 5.051 4.740 0.010 0.000 0.274 266 N C -1.661 173.798 175.510 -0.084 0.000 1.023 266 N CA -0.465 52.482 53.050 -0.173 0.000 0.902 266 N CB 1.048 39.507 38.487 -0.046 0.000 1.267 266 N HN 0.798 nan 8.380 nan 0.000 0.503 267 H N 1.180 119.980 119.070 -0.450 0.000 2.744 267 H HA 0.263 4.825 4.556 0.010 0.000 0.339 267 H C -0.558 174.555 175.328 -0.358 0.000 1.004 267 H CA -0.916 54.930 56.048 -0.337 0.000 1.257 267 H CB 2.018 31.598 29.762 -0.303 0.000 1.552 267 H HN 0.448 nan 8.280 nan 0.000 0.522 268 Q N 2.703 122.402 119.800 -0.169 0.000 2.399 268 Q HA 0.827 5.173 4.340 0.010 0.000 0.276 268 Q C -1.632 174.028 176.000 -0.566 0.000 1.098 268 Q CA -1.277 54.239 55.803 -0.478 0.000 0.827 268 Q CB 2.948 31.368 28.738 -0.530 0.000 1.386 268 Q HN 0.631 nan 8.270 nan 0.000 0.443 269 A N 2.197 124.480 122.820 -0.895 0.000 2.475 269 A HA 0.782 5.108 4.320 0.010 0.000 0.301 269 A C -1.150 175.728 177.584 -1.178 0.000 1.059 269 A CA -0.800 50.308 52.037 -1.549 0.000 0.710 269 A CB 1.348 19.589 19.000 -1.265 0.000 1.288 269 A HN 0.691 nan 8.150 nan 0.000 0.408 270 I N 2.800 122.583 120.570 -1.312 0.000 2.466 270 I HA 0.548 4.724 4.170 0.010 0.000 0.289 270 I C -0.589 175.472 176.117 -0.093 0.000 1.026 270 I CA -0.521 60.486 61.300 -0.489 0.000 1.078 270 I CB 1.676 39.407 38.000 -0.450 0.000 1.249 270 I HN 0.743 nan 8.210 nan 0.000 0.429 271 I N 1.956 122.549 120.570 0.037 0.000 2.969 271 I HA 0.628 4.804 4.170 0.010 0.000 0.307 271 I C -1.030 175.253 176.117 0.275 0.000 1.149 271 I CA -0.732 60.703 61.300 0.225 0.000 1.008 271 I CB 2.393 40.544 38.000 0.251 0.000 1.232 271 I HN 0.545 nan 8.210 nan 0.000 0.435 272 E N 3.110 123.494 120.200 0.307 0.000 2.166 272 E HA 0.535 4.891 4.350 0.010 0.000 0.275 272 E C -2.131 174.664 176.600 0.326 0.000 0.941 272 E CA -0.637 55.895 56.400 0.219 0.000 0.784 272 E CB 1.862 31.680 29.700 0.196 0.000 1.115 272 E HN 0.579 nan 8.360 nan 0.000 0.399 273 F N 4.417 124.444 119.950 0.129 0.000 2.630 273 F HA 0.294 4.827 4.527 0.010 0.000 0.325 273 F C -0.766 175.101 175.800 0.113 0.000 1.184 273 F CA -0.706 57.373 58.000 0.132 0.000 1.011 273 F CB 0.953 40.014 39.000 0.102 0.000 1.268 273 F HN 0.772 nan 8.300 nan 0.000 0.480 274 N N 5.074 123.439 118.700 -0.558 0.000 2.705 274 N HA -0.329 4.417 4.740 0.010 0.000 0.255 274 N C -0.110 175.287 175.510 -0.187 0.000 1.008 274 N CA 0.916 53.694 53.050 -0.454 0.000 0.742 274 N CB -1.090 37.004 38.487 -0.654 0.000 0.906 274 N HN 0.897 nan 8.380 nan 0.000 0.541 275 N N -2.160 116.455 118.700 -0.142 0.000 2.828 275 N HA -0.223 4.523 4.740 0.010 0.000 0.248 275 N C -0.926 174.477 175.510 -0.178 0.000 1.044 275 N CA 1.405 54.386 53.050 -0.115 0.000 0.851 275 N CB -0.292 38.162 38.487 -0.055 0.000 1.136 275 N HN 0.536 nan 8.380 nan 0.000 0.572 276 K N -0.007 120.248 120.400 -0.241 0.000 2.352 276 K HA 0.471 4.798 4.320 0.010 0.000 0.240 276 K C -0.848 175.334 176.600 -0.697 0.000 1.017 276 K CA -0.740 55.299 56.287 -0.413 0.000 0.851 276 K CB 1.485 33.768 32.500 -0.361 0.000 1.261 276 K HN 0.076 nan 8.250 nan 0.000 0.451 277 H N 0.752 119.514 119.070 -0.513 0.000 2.524 277 H HA 0.319 4.882 4.556 0.012 0.000 0.353 277 H C -1.123 173.785 175.328 -0.699 0.000 1.136 277 H CA -0.459 55.338 56.048 -0.419 0.000 1.193 277 H CB 1.184 30.741 29.762 -0.342 0.000 1.558 277 H HN 0.458 nan 8.280 nan 0.000 0.515 278 Y N 1.218 121.505 120.300 -0.021 0.000 2.425 278 Y HA 0.210 4.767 4.550 0.011 0.000 0.344 278 Y C -0.592 175.286 175.900 -0.035 0.000 0.969 278 Y CA -0.948 57.132 58.100 -0.033 0.000 1.052 278 Y CB 1.807 40.269 38.460 0.003 0.000 1.215 278 Y HN 0.479 nan 8.280 nan 0.000 0.451 279 F N 5.214 125.138 119.950 -0.043 0.000 2.361 279 F HA 0.648 5.182 4.527 0.012 0.000 0.364 279 F C -1.079 174.759 175.800 0.062 0.000 1.117 279 F CA -0.911 57.026 58.000 -0.105 0.000 1.071 279 F CB 0.237 39.115 39.000 -0.203 0.000 1.188 279 F HN 0.324 nan 8.300 nan 0.000 0.464 280 I N 8.217 128.541 120.570 -0.410 0.000 2.354 280 I HA 0.370 4.546 4.170 0.010 0.000 0.292 280 I C -0.858 174.997 176.117 -0.436 0.000 0.989 280 I CA -0.798 60.317 61.300 -0.309 0.000 1.188 280 I CB 1.086 38.907 38.000 -0.299 0.000 1.342 280 I HN 0.686 nan 8.210 nan 0.000 0.457 281 Y N 3.888 123.909 120.300 -0.464 0.000 2.900 281 Y HA 0.612 5.169 4.550 0.012 0.000 0.318 281 Y C -0.966 174.816 175.900 -0.195 0.000 1.457 281 Y CA -1.242 56.600 58.100 -0.431 0.000 1.082 281 Y CB 1.181 39.389 38.460 -0.420 0.000 1.419 281 Y HN 0.565 nan 8.280 nan 0.000 0.459 282 H N -0.740 118.297 119.070 -0.054 0.000 2.865 282 H HA 0.813 5.376 4.556 0.011 0.000 0.372 282 H C -1.343 173.972 175.328 -0.022 0.000 1.173 282 H CA -0.534 55.432 56.048 -0.137 0.000 1.147 282 H CB 2.599 32.316 29.762 -0.075 0.000 1.805 282 H HN 1.009 nan 8.280 nan 0.000 0.553 283 T N -1.884 112.755 114.554 0.142 0.000 2.831 283 T HA 0.463 4.820 4.350 0.010 0.000 0.287 283 T C 0.668 175.376 174.700 0.013 0.000 1.070 283 T CA -0.564 61.603 62.100 0.111 0.000 1.010 283 T CB 1.431 70.343 68.868 0.073 0.000 1.264 283 T HN 0.760 nan 8.240 nan 0.000 0.532 284 G N -0.779 108.013 108.800 -0.014 0.000 3.707 284 G HA2 0.498 4.464 3.960 0.010 0.000 0.286 284 G HA3 0.498 4.464 3.960 0.010 0.000 0.286 284 G C 0.911 175.802 174.900 -0.015 0.000 1.112 284 G CA 0.125 45.191 45.100 -0.057 0.000 0.861 284 G HN 1.066 nan 8.290 nan 0.000 0.534 285 A N -0.005 122.823 122.820 0.013 0.000 2.251 285 A HA 0.546 4.872 4.320 0.010 0.000 0.209 285 A C 1.576 179.185 177.584 0.042 0.000 1.187 285 A CA 0.522 52.570 52.037 0.017 0.000 0.823 285 A CB -0.021 18.984 19.000 0.009 0.000 0.846 285 A HN 0.484 nan 8.150 nan 0.000 0.486 286 G N -0.304 108.558 108.800 0.103 0.000 2.651 286 G HA2 0.497 4.463 3.960 0.010 0.000 0.260 286 G HA3 0.497 4.463 3.960 0.010 0.000 0.260 286 G C -0.096 174.924 174.900 0.200 0.000 1.216 286 G CA -0.623 44.571 45.100 0.156 0.000 0.913 286 G HN 0.475 nan 8.290 nan 0.000 0.535 287 R N -0.068 120.519 120.500 0.144 0.000 2.725 287 R HA 0.437 4.783 4.340 0.010 0.000 0.277 287 R C -2.539 173.830 176.300 0.115 0.000 0.987 287 R CA -1.395 54.785 56.100 0.133 0.000 0.901 287 R CB 2.286 32.615 30.300 0.048 0.000 1.207 287 R HN 0.454 nan 8.270 nan 0.000 0.463 288 P HA 0.141 nan 4.420 nan 0.000 0.288 288 P C -0.664 176.763 177.300 0.212 0.000 1.267 288 P CA -0.165 63.033 63.100 0.163 0.000 0.815 288 P CB 0.885 32.651 31.700 0.109 0.000 0.989 289 D N 0.605 121.064 120.400 0.098 0.000 2.699 289 D HA -0.122 4.524 4.640 0.010 0.000 0.239 289 D C 0.533 176.797 176.300 -0.061 0.000 1.136 289 D CA 1.231 55.241 54.000 0.016 0.000 0.668 289 D CB -1.251 39.547 40.800 -0.004 0.000 1.060 289 D HN 0.670 nan 8.370 nan 0.000 0.429 290 G N -0.416 108.392 108.800 0.013 0.000 2.554 290 G HA2 0.553 4.519 3.960 0.010 0.000 0.238 290 G HA3 0.553 4.519 3.960 0.010 0.000 0.238 290 G C 0.764 175.564 174.900 -0.168 0.000 1.259 290 G CA 0.339 45.382 45.100 -0.094 0.000 0.843 290 G HN 0.884 nan 8.290 nan 0.000 0.582 291 G N -0.073 108.578 108.800 -0.249 0.000 2.356 291 G HA2 0.327 4.293 3.960 0.010 0.000 0.281 291 G HA3 0.327 4.293 3.960 0.010 0.000 0.281 291 G C 0.683 175.388 174.900 -0.325 0.000 1.246 291 G CA 0.417 45.369 45.100 -0.245 0.000 0.889 291 G HN 0.790 nan 8.290 nan 0.000 0.486 292 Q N -1.077 118.463 119.800 -0.433 0.000 2.226 292 Q HA -0.070 4.276 4.340 0.010 0.000 0.204 292 Q C 1.046 176.674 176.000 -0.620 0.000 0.975 292 Q CA 2.109 57.572 55.803 -0.566 0.000 0.866 292 Q CB -0.206 28.077 28.738 -0.759 0.000 0.915 292 Q HN 0.496 nan 8.270 nan 0.000 0.440 293 Y N 0.065 120.164 120.300 -0.335 0.000 2.531 293 Y HA 0.427 4.984 4.550 0.011 0.000 0.249 293 Y C -0.136 175.578 175.900 -0.309 0.000 1.168 293 Y CA -0.569 57.314 58.100 -0.362 0.000 1.226 293 Y CB 0.863 39.059 38.460 -0.439 0.000 1.177 293 Y HN -0.018 nan 8.280 nan 0.000 0.527 294 R N 0.589 120.891 120.500 -0.330 0.000 2.718 294 R HA 0.376 4.722 4.340 0.010 0.000 0.266 294 R C -0.391 175.590 176.300 -0.532 0.000 1.776 294 R CA -0.281 55.385 56.100 -0.723 0.000 1.567 294 R CB 0.995 30.562 30.300 -1.223 0.000 1.336 294 R HN 0.090 nan 8.270 nan 0.000 0.619 295 R N 0.098 120.483 120.500 -0.191 0.000 2.608 295 R HA 0.613 4.959 4.340 0.010 0.000 0.255 295 R C -0.393 175.987 176.300 0.134 0.000 1.086 295 R CA -0.718 55.319 56.100 -0.106 0.000 1.125 295 R CB 1.663 31.723 30.300 -0.400 0.000 1.193 295 R HN 0.147 nan 8.270 nan 0.000 0.553 296 S N 0.006 115.740 115.700 0.057 0.000 2.614 296 S HA 0.217 4.694 4.470 0.010 0.000 0.275 296 S C -0.799 173.761 174.600 -0.066 0.000 1.161 296 S CA -0.811 57.418 58.200 0.049 0.000 0.969 296 S CB 2.001 65.225 63.200 0.040 0.000 1.059 296 S HN 0.243 nan 8.310 nan 0.000 0.482 297 V N 3.209 123.056 119.914 -0.111 0.000 2.655 297 V HA 0.375 4.501 4.120 0.010 0.000 0.300 297 V C 0.345 176.118 176.094 -0.535 0.000 1.044 297 V CA 0.515 62.642 62.300 -0.287 0.000 1.095 297 V CB 1.204 32.876 31.823 -0.251 0.000 0.952 297 V HN 0.940 nan 8.190 nan 0.000 0.485 298 S N 4.618 119.891 115.700 -0.713 0.000 2.595 298 S HA 0.766 5.242 4.470 0.010 0.000 0.281 298 S C -0.776 173.371 174.600 -0.754 0.000 1.117 298 S CA -0.578 57.136 58.200 -0.809 0.000 0.873 298 S CB 1.935 64.532 63.200 -1.005 0.000 1.108 298 S HN 0.507 nan 8.310 nan 0.000 0.477 299 I N 1.496 121.857 120.570 -0.349 0.000 2.569 299 I HA 0.492 4.668 4.170 0.010 0.000 0.290 299 I C -1.189 175.052 176.117 0.208 0.000 1.088 299 I CA -0.538 60.747 61.300 -0.025 0.000 1.047 299 I CB 2.130 40.107 38.000 -0.038 0.000 1.237 299 I HN 0.450 nan 8.210 nan 0.000 0.421 300 D N 3.825 124.449 120.400 0.374 0.000 2.523 300 D HA 0.274 4.920 4.640 0.010 0.000 0.236 300 D C -0.991 175.385 176.300 0.127 0.000 1.094 300 D CA -0.484 53.667 54.000 0.252 0.000 0.942 300 D CB 2.826 43.764 40.800 0.230 0.000 1.447 300 D HN 0.502 nan 8.370 nan 0.000 0.479 301 E N 0.649 120.817 120.200 -0.053 0.000 2.343 301 E HA 0.382 4.738 4.350 0.010 0.000 0.269 301 E C -0.975 175.255 176.600 -0.617 0.000 1.047 301 E CA -0.474 55.673 56.400 -0.422 0.000 0.874 301 E CB 1.099 30.469 29.700 -0.550 0.000 1.033 301 E HN 0.263 nan 8.360 nan 0.000 0.409 302 L N 4.244 125.005 121.223 -0.769 0.000 2.329 302 L HA 0.533 4.879 4.340 0.010 0.000 0.279 302 L C -1.592 174.693 176.870 -0.975 0.000 1.014 302 L CA -0.557 53.844 54.840 -0.731 0.000 0.814 302 L CB 0.613 42.356 42.059 -0.527 0.000 1.257 302 L HN 0.503 nan 8.230 nan 0.000 0.424 303 F N 3.064 122.771 119.950 -0.406 0.000 2.540 303 F HA 0.476 5.008 4.527 0.009 0.000 0.317 303 F C -0.767 174.785 175.800 -0.413 0.000 1.104 303 F CA -0.498 57.319 58.000 -0.305 0.000 0.913 303 F CB 1.408 40.307 39.000 -0.168 0.000 1.170 303 F HN 0.257 nan 8.300 nan 0.000 0.450 304 Y N 1.578 121.858 120.300 -0.033 0.000 2.352 304 Y HA 0.323 4.879 4.550 0.009 0.000 0.326 304 Y C 0.614 176.550 175.900 0.060 0.000 1.166 304 Y CA -0.719 57.360 58.100 -0.035 0.000 1.182 304 Y CB 0.726 39.151 38.460 -0.058 0.000 1.216 304 Y HN 0.477 nan 8.280 nan 0.000 0.474 305 N N 3.194 122.028 118.700 0.224 0.000 2.467 305 N HA 0.119 4.865 4.740 0.010 0.000 0.262 305 N C -1.795 173.827 175.510 0.186 0.000 1.234 305 N CA -1.422 51.726 53.050 0.164 0.000 0.952 305 N CB 0.692 39.255 38.487 0.126 0.000 1.158 305 N HN 0.354 nan 8.380 nan 0.000 0.463 306 P HA -0.117 nan 4.420 nan 0.000 0.219 306 P C 0.482 177.847 177.300 0.109 0.000 1.146 306 P CA 1.171 64.338 63.100 0.111 0.000 0.808 306 P CB 0.143 31.887 31.700 0.073 0.000 0.779 307 D N -2.020 118.449 120.400 0.114 0.000 2.340 307 D HA 0.077 4.723 4.640 0.010 0.000 0.220 307 D C 1.447 177.835 176.300 0.147 0.000 1.039 307 D CA 0.652 54.715 54.000 0.104 0.000 0.866 307 D CB -0.683 40.166 40.800 0.082 0.000 0.913 307 D HN 0.233 nan 8.370 nan 0.000 0.523 308 G N 0.058 108.993 108.800 0.226 0.000 2.232 308 G HA2 -0.272 3.694 3.960 0.010 0.000 0.226 308 G HA3 -0.272 3.694 3.960 0.010 0.000 0.226 308 G C 0.589 175.799 174.900 0.517 0.000 0.996 308 G CA 0.360 45.665 45.100 0.343 0.000 0.626 308 G HN 0.766 nan 8.290 nan 0.000 0.509 309 T N -0.213 114.569 114.554 0.381 0.000 2.813 309 T HA 0.625 4.982 4.350 0.010 0.000 0.297 309 T C 0.584 175.477 174.700 0.321 0.000 1.036 309 T CA -0.091 62.265 62.100 0.427 0.000 1.044 309 T CB 1.552 70.594 68.868 0.289 0.000 0.993 309 T HN 0.587 nan 8.240 nan 0.000 0.535 310 I N 1.110 121.768 120.570 0.147 0.000 2.412 310 I HA 0.330 4.507 4.170 0.010 0.000 0.296 310 I C 0.620 176.637 176.117 -0.167 0.000 0.987 310 I CA -1.190 59.968 61.300 -0.236 0.000 1.180 310 I CB 1.582 39.178 38.000 -0.673 0.000 1.340 310 I HN 0.585 nan 8.210 nan 0.000 0.455 311 K N 5.045 125.352 120.400 -0.156 0.000 2.382 311 K HA 0.170 4.496 4.320 0.010 0.000 0.275 311 K C 0.187 176.678 176.600 -0.182 0.000 1.009 311 K CA -0.394 55.830 56.287 -0.104 0.000 0.970 311 K CB 0.637 33.109 32.500 -0.048 0.000 0.934 311 K HN 0.487 nan 8.250 nan 0.000 0.479 312 R N 2.844 123.255 120.500 -0.147 0.000 2.570 312 R HA -0.017 4.330 4.340 0.010 0.000 0.277 312 R C 0.229 176.379 176.300 -0.251 0.000 1.039 312 R CA -0.413 55.563 56.100 -0.205 0.000 1.065 312 R CB 0.339 30.553 30.300 -0.143 0.000 0.964 312 R HN 0.438 nan 8.270 nan 0.000 0.428 313 I N 4.423 124.750 120.570 -0.405 0.000 2.815 313 I HA -0.056 4.121 4.170 0.010 0.000 0.291 313 I C 0.184 176.131 176.117 -0.285 0.000 1.209 313 I CA 0.369 61.394 61.300 -0.458 0.000 1.431 313 I CB 0.758 38.229 38.000 -0.881 0.000 1.351 313 I HN 0.344 nan 8.210 nan 0.000 0.585 314 V N 7.570 127.375 119.914 -0.181 0.000 2.313 314 V HA 0.291 4.417 4.120 0.010 0.000 0.278 314 V C 0.438 176.479 176.094 -0.087 0.000 1.017 314 V CA -0.585 61.648 62.300 -0.112 0.000 0.823 314 V CB 1.058 32.851 31.823 -0.049 0.000 1.010 314 V HN 0.594 nan 8.190 nan 0.000 0.443 315 M N 4.889 124.426 119.600 -0.104 0.000 2.200 315 M HA 0.373 4.859 4.480 0.010 0.000 0.355 315 M C 0.396 176.728 176.300 0.052 0.000 1.283 315 M CA 0.373 55.666 55.300 -0.011 0.000 1.124 315 M CB 1.092 33.675 32.600 -0.027 0.000 1.625 315 M HN 0.789 nan 8.290 nan 0.000 0.463 316 T N -1.304 113.312 114.554 0.103 0.000 2.906 316 T HA 0.358 4.714 4.350 0.010 0.000 0.295 316 T C 0.653 175.391 174.700 0.063 0.000 1.075 316 T CA -0.873 61.267 62.100 0.066 0.000 1.005 316 T CB 1.674 70.576 68.868 0.056 0.000 1.136 316 T HN 0.561 nan 8.240 nan 0.000 0.498 317 T N 1.153 115.728 114.554 0.035 0.000 2.746 317 T HA -0.055 4.301 4.350 0.010 0.000 0.267 317 T C 1.572 176.279 174.700 0.013 0.000 1.039 317 T CA 1.792 63.902 62.100 0.017 0.000 1.142 317 T CB -0.341 68.532 68.868 0.009 0.000 0.866 317 T HN 0.761 nan 8.240 nan 0.000 0.444 318 E N 0.299 120.513 120.200 0.022 0.000 2.152 318 E HA 0.258 4.615 4.350 0.010 0.000 0.192 318 E C 1.422 178.039 176.600 0.030 0.000 0.983 318 E CA 0.585 56.998 56.400 0.022 0.000 0.818 318 E CB -0.505 29.211 29.700 0.026 0.000 0.758 318 E HN 0.547 nan 8.360 nan 0.000 0.467 319 G N 0.004 108.832 108.800 0.047 0.000 2.601 319 G HA2 -0.287 3.679 3.960 0.010 0.000 0.252 319 G HA3 -0.287 3.679 3.960 0.010 0.000 0.252 319 G C 0.084 175.036 174.900 0.087 0.000 1.294 319 G CA 0.039 45.177 45.100 0.063 0.000 0.912 319 G HN 0.684 nan 8.290 nan 0.000 0.574 320 V N -1.715 118.265 119.914 0.111 0.000 2.716 320 V HA 0.900 5.026 4.120 0.010 0.000 0.304 320 V C 0.879 177.043 176.094 0.116 0.000 1.053 320 V CA 0.136 62.529 62.300 0.154 0.000 0.984 320 V CB 1.087 33.084 31.823 0.290 0.000 1.021 320 V HN 2.531 nan 8.190 nan 0.000 0.467 321 A N 4.111 127.002 122.820 0.118 0.000 2.322 321 A HA 0.746 5.072 4.320 0.010 0.000 0.269 321 A C -2.197 175.435 177.584 0.079 0.000 1.094 321 A CA -1.506 50.579 52.037 0.081 0.000 0.807 321 A CB -0.535 18.509 19.000 0.073 0.000 1.047 321 A HN 0.879 nan 8.150 nan 0.000 0.487 322 P HA 0.089 nan 4.420 nan 0.000 0.265 322 P C -0.572 176.757 177.300 0.048 0.000 1.187 322 P CA 0.376 63.484 63.100 0.013 0.000 0.766 322 P CB 0.316 32.009 31.700 -0.011 0.000 0.820 323 N N 1.751 120.490 118.700 0.065 0.000 2.726 323 N HA 0.102 4.848 4.740 0.010 0.000 0.253 323 N C -0.945 174.600 175.510 0.059 0.000 1.530 323 N CA -0.483 52.620 53.050 0.087 0.000 0.772 323 N CB 0.193 38.798 38.487 0.198 0.000 1.220 323 N HN 0.141 nan 8.380 nan 0.000 0.508 324 K N 1.265 121.673 120.400 0.013 0.000 2.298 324 K HA 0.565 4.891 4.320 0.010 0.000 0.280 324 K C -0.683 175.891 176.600 -0.044 0.000 1.032 324 K CA 0.163 56.454 56.287 0.006 0.000 0.958 324 K CB 0.411 32.904 32.500 -0.012 0.000 0.978 324 K HN 0.389 nan 8.250 nan 0.000 0.472 325 S N 0.000 115.687 115.700 -0.022 0.000 2.498 325 S HA 0.000 4.476 4.470 0.010 0.000 0.327 325 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 325 S CB 0.000 63.125 63.200 -0.124 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517