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 1vf7_1_D DATA FIRST_RESID 26 DATA SEQUENCE TLNTELPGRT NAFRIAEVRP QVNGIILKRL FKEGSDVKAG QQLYQIDPAT DATA SEQUENCE YEADYQSAQA NLASTQEQAQ RYKLLVADQA VSKQQYADAN AAYLQSKAAV DATA SEQUENCE EQARINLRYT KVLSPISGRI GRSAVTEGAL VTNGQANAMA TVQQLDPIYV DATA SEQUENCE DVTQPSTALL RLRRELASGQ LERAGDNAAK VSLKLEDGSQ YPLEGRLEFS DATA SEQUENCE EVSVDEGTGS VTIRAVFPNP NNELLPGMFV HAQLQ 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.709 174.700 0.015 0.000 1.109 26 T CA 0.000 62.107 62.100 0.012 0.000 1.349 26 T CB 0.000 68.874 68.868 0.011 0.000 0.612 27 L N 0.566 121.799 121.223 0.017 0.000 2.183 27 L HA 0.597 4.936 4.340 -0.001 0.000 0.253 27 L C -0.743 176.143 176.870 0.028 0.000 1.048 27 L CA -1.110 53.742 54.840 0.020 0.000 0.890 27 L CB 1.406 43.474 42.059 0.015 0.000 1.476 27 L HN 0.318 nan 8.230 nan 0.000 0.455 28 N N -0.485 118.233 118.700 0.030 0.000 2.472 28 N HA 0.249 4.989 4.740 -0.001 0.000 0.277 28 N C -1.036 174.500 175.510 0.042 0.000 1.081 28 N CA -0.343 52.732 53.050 0.042 0.000 0.973 28 N CB 1.110 39.625 38.487 0.047 0.000 1.105 28 N HN 0.494 nan 8.380 nan 0.000 0.470 29 T N 2.001 116.589 114.554 0.056 0.000 2.884 29 T HA 0.106 4.456 4.350 -0.001 0.000 0.298 29 T C -0.106 174.644 174.700 0.083 0.000 0.998 29 T CA -0.076 62.062 62.100 0.064 0.000 1.124 29 T CB 0.577 69.488 68.868 0.072 0.000 0.931 29 T HN 0.393 nan 8.240 nan 0.000 0.531 30 E N 2.823 123.076 120.200 0.087 0.000 2.145 30 E HA 0.322 4.672 4.350 -0.001 0.000 0.262 30 E C -0.833 175.897 176.600 0.217 0.000 0.883 30 E CA -0.481 56.000 56.400 0.135 0.000 0.748 30 E CB 1.215 30.941 29.700 0.043 0.000 1.140 30 E HN 0.478 nan 8.360 nan 0.000 0.417 31 L N 4.935 126.284 121.223 0.209 0.000 2.265 31 L HA 0.395 4.735 4.340 -0.001 0.000 0.289 31 L C -2.137 174.788 176.870 0.092 0.000 1.033 31 L CA -2.320 52.615 54.840 0.159 0.000 0.814 31 L CB 0.585 42.709 42.059 0.110 0.000 1.203 31 L HN 0.229 nan 8.230 nan 0.000 0.423 32 P HA 0.136 nan 4.420 nan 0.000 0.267 32 P C -0.167 177.042 177.300 -0.152 0.000 1.209 32 P CA 0.215 63.129 63.100 -0.310 0.000 0.763 32 P CB 1.307 32.915 31.700 -0.153 0.000 0.816 33 G N 3.087 111.778 108.800 -0.182 0.000 2.798 33 G HA2 0.677 4.637 3.960 -0.001 0.000 0.286 33 G HA3 0.677 4.637 3.960 -0.001 0.000 0.286 33 G C -1.265 173.561 174.900 -0.124 0.000 1.389 33 G CA -0.881 44.160 45.100 -0.100 0.000 0.894 33 G HN 0.357 nan 8.290 nan 0.000 0.488 34 R N 0.140 120.565 120.500 -0.126 0.000 2.575 34 R HA 0.468 4.807 4.340 -0.001 0.000 0.293 34 R C -0.152 176.069 176.300 -0.132 0.000 0.983 34 R CA -0.597 55.385 56.100 -0.198 0.000 0.887 34 R CB 1.936 32.069 30.300 -0.278 0.000 1.184 34 R HN 0.774 nan 8.270 nan 0.000 0.445 35 T N 0.442 114.905 114.554 -0.151 0.000 2.926 35 T HA 0.253 4.603 4.350 -0.001 0.000 0.307 35 T C 0.195 174.866 174.700 -0.048 0.000 1.059 35 T CA -0.471 61.578 62.100 -0.084 0.000 1.122 35 T CB 0.658 69.454 68.868 -0.120 0.000 0.972 35 T HN 0.404 nan 8.240 nan 0.000 0.545 36 N N -0.148 118.575 118.700 0.037 0.000 2.484 36 N HA 0.499 5.239 4.740 -0.001 0.000 0.269 36 N C -0.834 174.745 175.510 0.114 0.000 1.237 36 N CA -0.629 52.460 53.050 0.064 0.000 0.838 36 N CB 2.246 40.784 38.487 0.085 0.000 1.593 36 N HN 0.990 nan 8.380 nan 0.000 0.485 37 A N 0.831 123.699 122.820 0.080 0.000 2.498 37 A HA 0.079 4.399 4.320 -0.001 0.000 0.239 37 A C 0.927 178.571 177.584 0.100 0.000 1.068 37 A CA 0.049 52.128 52.037 0.070 0.000 0.766 37 A CB -0.255 18.768 19.000 0.039 0.000 1.003 37 A HN 0.701 nan 8.150 nan 0.000 0.497 38 F N 1.437 121.267 119.950 -0.200 0.000 2.186 38 F HA 0.061 4.588 4.527 0.000 0.000 0.299 38 F C 1.220 176.931 175.800 -0.148 0.000 1.090 38 F CA 1.734 59.464 58.000 -0.449 0.000 1.307 38 F CB 0.084 38.812 39.000 -0.454 0.000 1.019 38 F HN 0.612 nan 8.300 nan 0.000 0.489 39 R N 0.062 120.554 120.500 -0.014 0.000 2.561 39 R HA 0.485 4.824 4.340 -0.001 0.000 0.266 39 R C -1.840 174.460 176.300 -0.000 0.000 1.091 39 R CA -0.519 55.557 56.100 -0.040 0.000 0.927 39 R CB 1.628 31.921 30.300 -0.012 0.000 1.240 39 R HN -0.006 nan 8.270 nan 0.000 0.449 40 I N 2.369 122.931 120.570 -0.013 0.000 2.545 40 I HA 0.662 4.832 4.170 -0.001 0.000 0.292 40 I C -0.624 175.483 176.117 -0.016 0.000 1.040 40 I CA -0.854 60.441 61.300 -0.010 0.000 1.068 40 I CB 2.189 40.185 38.000 -0.007 0.000 1.251 40 I HN 0.673 nan 8.210 nan 0.000 0.424 41 A N 5.037 127.846 122.820 -0.018 0.000 2.475 41 A HA 0.711 5.031 4.320 -0.001 0.000 0.301 41 A C -0.984 176.588 177.584 -0.021 0.000 1.059 41 A CA -0.620 51.405 52.037 -0.020 0.000 0.710 41 A CB 1.491 20.478 19.000 -0.021 0.000 1.288 41 A HN 0.731 nan 8.150 nan 0.000 0.408 42 E N 0.279 120.469 120.200 -0.018 0.000 2.248 42 E HA 0.524 4.874 4.350 -0.001 0.000 0.272 42 E C -1.064 175.529 176.600 -0.011 0.000 1.008 42 E CA -0.773 55.618 56.400 -0.014 0.000 0.856 42 E CB 2.092 31.783 29.700 -0.016 0.000 1.120 42 E HN 0.336 nan 8.360 nan 0.000 0.397 43 V N 3.228 123.144 119.914 0.003 0.000 2.384 43 V HA 0.430 4.549 4.120 -0.001 0.000 0.287 43 V C -0.134 175.957 176.094 -0.005 0.000 1.020 43 V CA -0.496 61.818 62.300 0.024 0.000 0.850 43 V CB 0.887 32.763 31.823 0.088 0.000 0.987 43 V HN 0.584 nan 8.190 nan 0.000 0.436 44 R N 5.105 125.582 120.500 -0.038 0.000 2.698 44 R HA 0.571 4.910 4.340 -0.001 0.000 0.275 44 R C -2.897 173.335 176.300 -0.114 0.000 1.001 44 R CA -1.601 54.450 56.100 -0.082 0.000 0.896 44 R CB 3.061 33.313 30.300 -0.080 0.000 1.218 44 R HN 0.462 nan 8.270 nan 0.000 0.462 45 P HA 0.201 nan 4.420 nan 0.000 0.286 45 P C -0.908 176.260 177.300 -0.219 0.000 1.261 45 P CA -0.409 62.593 63.100 -0.162 0.000 0.821 45 P CB 1.427 33.038 31.700 -0.149 0.000 1.013 46 Q N 0.178 119.781 119.800 -0.329 0.000 2.139 46 Q HA 0.351 4.690 4.340 -0.001 0.000 0.219 46 Q C -0.274 175.482 176.000 -0.407 0.000 0.805 46 Q CA -0.145 55.330 55.803 -0.547 0.000 1.024 46 Q CB 1.376 29.381 28.738 -1.223 0.000 1.163 46 Q HN 0.212 nan 8.270 nan 0.000 0.485 47 V N 0.667 120.456 119.914 -0.209 0.000 3.012 47 V HA 0.335 4.455 4.120 -0.001 0.000 0.307 47 V C -1.437 174.644 176.094 -0.021 0.000 1.166 47 V CA -0.977 61.260 62.300 -0.106 0.000 0.974 47 V CB 2.454 34.166 31.823 -0.185 0.000 1.040 47 V HN 0.185 nan 8.190 nan 0.000 0.428 48 N N 2.799 121.545 118.700 0.076 0.000 2.520 48 N HA 0.741 5.480 4.740 -0.001 0.000 0.273 48 N C 0.262 175.880 175.510 0.179 0.000 1.155 48 N CA 0.971 54.083 53.050 0.103 0.000 0.967 48 N CB 1.526 40.078 38.487 0.108 0.000 1.092 48 N HN 1.189 nan 8.380 nan 0.000 0.457 49 G N 0.229 109.092 108.800 0.105 0.000 2.368 49 G HA2 0.175 4.135 3.960 -0.001 0.000 0.269 49 G HA3 0.175 4.135 3.960 -0.001 0.000 0.269 49 G C -1.797 173.139 174.900 0.060 0.000 1.291 49 G CA -0.665 44.505 45.100 0.116 0.000 0.903 49 G HN 0.321 nan 8.290 nan 0.000 0.483 50 I N 1.148 121.755 120.570 0.063 0.000 2.474 50 I HA 0.413 4.583 4.170 -0.001 0.000 0.294 50 I C 0.064 176.209 176.117 0.046 0.000 1.005 50 I CA -1.034 60.290 61.300 0.039 0.000 1.113 50 I CB 1.558 39.578 38.000 0.034 0.000 1.289 50 I HN 0.315 nan 8.210 nan 0.000 0.436 51 I N 6.426 127.016 120.570 0.033 0.000 2.494 51 I HA -0.043 4.127 4.170 -0.001 0.000 0.289 51 I C 1.110 177.269 176.117 0.071 0.000 1.106 51 I CA 0.107 61.442 61.300 0.059 0.000 1.369 51 I CB 0.548 38.584 38.000 0.060 0.000 1.410 51 I HN 0.516 nan 8.210 nan 0.000 0.523 52 L N 7.314 128.585 121.223 0.080 0.000 2.127 52 L HA 0.081 4.421 4.340 -0.001 0.000 0.203 52 L C 0.817 177.724 176.870 0.062 0.000 1.080 52 L CA 1.727 56.606 54.840 0.064 0.000 0.768 52 L CB -0.063 42.034 42.059 0.064 0.000 0.924 52 L HN 0.460 nan 8.230 nan 0.000 0.444 53 K N -1.481 118.970 120.400 0.085 0.000 2.477 53 K HA 0.290 4.610 4.320 -0.001 0.000 0.255 53 K C 0.218 176.864 176.600 0.077 0.000 0.952 53 K CA -0.554 55.764 56.287 0.052 0.000 0.826 53 K CB 2.238 34.752 32.500 0.023 0.000 1.331 53 K HN -0.182 nan 8.250 nan 0.000 0.437 54 R N 1.411 121.878 120.500 -0.055 0.000 2.105 54 R HA 0.124 4.464 4.340 -0.001 0.000 0.214 54 R C 0.599 176.669 176.300 -0.384 0.000 1.091 54 R CA 1.183 57.103 56.100 -0.300 0.000 1.007 54 R CB 0.046 30.094 30.300 -0.419 0.000 0.912 54 R HN 0.674 nan 8.270 nan 0.000 0.450 55 L N -1.415 119.663 121.223 -0.242 0.000 5.198 55 L HA -0.263 4.077 4.340 -0.001 0.000 0.414 55 L C -0.317 176.517 176.870 -0.059 0.000 0.922 55 L CA 0.925 55.691 54.840 -0.122 0.000 1.585 55 L CB -2.242 39.798 42.059 -0.031 0.000 1.671 55 L HN 0.257 nan 8.230 nan 0.000 0.621 56 F N -0.792 119.046 119.950 -0.186 0.000 2.593 56 F HA 0.748 5.275 4.527 -0.000 0.000 0.320 56 F C 0.158 175.897 175.800 -0.102 0.000 1.060 56 F CA -1.511 56.408 58.000 -0.135 0.000 0.940 56 F CB 1.257 40.165 39.000 -0.154 0.000 1.268 56 F HN -0.135 nan 8.300 nan 0.000 0.475 57 K N 1.670 122.143 120.400 0.123 0.000 2.258 57 K HA 0.194 4.514 4.320 -0.001 0.000 0.284 57 K C -0.551 176.182 176.600 0.222 0.000 1.051 57 K CA -0.302 56.019 56.287 0.057 0.000 0.923 57 K CB 0.657 33.186 32.500 0.048 0.000 1.046 57 K HN 0.807 nan 8.250 nan 0.000 0.474 58 E N 2.135 122.415 120.200 0.134 0.000 2.415 58 E HA 0.032 4.382 4.350 -0.001 0.000 0.263 58 E C 0.532 177.210 176.600 0.130 0.000 0.995 58 E CA 0.779 57.305 56.400 0.209 0.000 0.915 58 E CB 0.434 30.200 29.700 0.109 0.000 0.951 58 E HN 0.947 nan 8.360 nan 0.000 0.449 59 G N 2.536 111.406 108.800 0.118 0.000 2.137 59 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.237 59 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.237 59 G C 0.191 175.120 174.900 0.048 0.000 1.002 59 G CA 0.348 45.484 45.100 0.061 0.000 0.702 59 G HN 0.620 nan 8.290 nan 0.000 0.515 60 S N -1.182 114.552 115.700 0.056 0.000 2.798 60 S HA 0.771 5.241 4.470 -0.001 0.000 0.312 60 S C -0.769 173.832 174.600 0.000 0.000 1.122 60 S CA -0.800 57.420 58.200 0.033 0.000 0.949 60 S CB 2.210 65.442 63.200 0.055 0.000 1.235 60 S HN 0.036 nan 8.310 nan 0.000 0.552 61 D N 1.220 121.617 120.400 -0.005 0.000 2.225 61 D HA 0.525 5.165 4.640 -0.001 0.000 0.248 61 D C -0.049 176.233 176.300 -0.030 0.000 1.096 61 D CA -0.155 53.832 54.000 -0.021 0.000 0.863 61 D CB 1.590 42.382 40.800 -0.014 0.000 1.156 61 D HN 0.620 nan 8.370 nan 0.000 0.450 62 V N -0.781 119.100 119.914 -0.054 0.000 3.001 62 V HA 0.613 4.732 4.120 -0.001 0.000 0.314 62 V C -0.321 175.746 176.094 -0.046 0.000 1.099 62 V CA -1.019 61.245 62.300 -0.061 0.000 0.989 62 V CB 2.229 33.978 31.823 -0.123 0.000 1.040 62 V HN 0.231 nan 8.190 nan 0.000 0.434 63 K N 1.882 122.262 120.400 -0.035 0.000 2.123 63 K HA 0.774 5.094 4.320 -0.001 0.000 0.259 63 K C 0.118 176.704 176.600 -0.023 0.000 0.960 63 K CA -0.197 56.076 56.287 -0.024 0.000 0.872 63 K CB 1.840 34.331 32.500 -0.015 0.000 1.079 63 K HN 1.146 nan 8.250 nan 0.000 0.440 64 A N 1.269 124.079 122.820 -0.016 0.000 2.580 64 A HA 0.298 4.618 4.320 -0.001 0.000 0.244 64 A C 1.239 178.819 177.584 -0.007 0.000 1.045 64 A CA 1.175 53.206 52.037 -0.010 0.000 0.761 64 A CB -1.043 17.955 19.000 -0.003 0.000 0.962 64 A HN 0.967 nan 8.150 nan 0.000 0.512 65 G N 0.990 109.787 108.800 -0.004 0.000 2.217 65 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.246 65 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.246 65 G C 0.430 175.332 174.900 0.004 0.000 0.990 65 G CA 0.529 45.631 45.100 0.003 0.000 0.627 65 G HN 1.198 nan 8.290 nan 0.000 0.522 66 Q N 0.833 120.631 119.800 -0.004 0.000 2.337 66 Q HA 0.372 4.712 4.340 -0.001 0.000 0.270 66 Q C 0.577 176.584 176.000 0.011 0.000 1.002 66 Q CA -0.084 55.718 55.803 -0.001 0.000 0.888 66 Q CB 0.331 29.059 28.738 -0.016 0.000 1.222 66 Q HN 0.531 nan 8.270 nan 0.000 0.400 67 Q N 3.836 123.652 119.800 0.026 0.000 2.297 67 Q HA 0.059 4.399 4.340 -0.001 0.000 0.267 67 Q C -0.200 175.835 176.000 0.058 0.000 1.006 67 Q CA 0.047 55.880 55.803 0.050 0.000 0.896 67 Q CB 0.581 29.349 28.738 0.051 0.000 1.186 67 Q HN 0.853 nan 8.270 nan 0.000 0.392 68 L N 3.799 125.074 121.223 0.087 0.000 2.500 68 L HA 0.236 4.576 4.340 -0.001 0.000 0.219 68 L C -0.354 176.474 176.870 -0.070 0.000 1.057 68 L CA 0.053 54.929 54.840 0.060 0.000 0.854 68 L CB 0.395 42.442 42.059 -0.020 0.000 1.078 68 L HN 0.610 nan 8.230 nan 0.000 0.480 69 Y N -0.990 119.402 120.300 0.154 0.000 2.581 69 Y HA 0.549 5.098 4.550 -0.000 0.000 0.345 69 Y C -0.489 175.452 175.900 0.069 0.000 1.036 69 Y CA -1.126 57.040 58.100 0.110 0.000 1.042 69 Y CB 1.609 40.131 38.460 0.103 0.000 1.289 69 Y HN -0.228 nan 8.280 nan 0.000 0.471 70 Q N 1.980 121.925 119.800 0.241 0.000 2.327 70 Q HA 0.549 4.889 4.340 -0.001 0.000 0.270 70 Q C -1.709 174.375 176.000 0.139 0.000 1.022 70 Q CA -0.201 55.690 55.803 0.147 0.000 0.773 70 Q CB 1.037 29.835 28.738 0.100 0.000 1.251 70 Q HN 0.665 nan 8.270 nan 0.000 0.457 71 I N 2.733 123.370 120.570 0.112 0.000 2.428 71 I HA 0.145 4.315 4.170 -0.001 0.000 0.289 71 I C 0.221 176.408 176.117 0.116 0.000 1.019 71 I CA -0.651 60.706 61.300 0.096 0.000 1.351 71 I CB 0.996 39.037 38.000 0.069 0.000 1.412 71 I HN 0.658 nan 8.210 nan 0.000 0.513 72 D N 9.226 129.694 120.400 0.114 0.000 2.479 72 D HA -0.020 4.620 4.640 -0.001 0.000 0.257 72 D C -1.589 174.811 176.300 0.166 0.000 1.230 72 D CA -1.155 52.912 54.000 0.111 0.000 0.912 72 D CB 0.912 41.761 40.800 0.081 0.000 1.130 72 D HN 0.281 nan 8.370 nan 0.000 0.515 73 P HA 0.164 nan 4.420 nan 0.000 0.268 73 P C 0.842 178.240 177.300 0.164 0.000 1.329 73 P CA -0.079 63.152 63.100 0.218 0.000 0.899 73 P CB 0.488 32.275 31.700 0.145 0.000 1.378 74 A N 0.963 123.838 122.820 0.092 0.000 1.873 74 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 74 A C 2.224 179.820 177.584 0.021 0.000 1.193 74 A CA 2.582 54.649 52.037 0.050 0.000 0.629 74 A CB -1.866 17.149 19.000 0.026 0.000 0.826 74 A HN 0.203 nan 8.150 nan 0.000 0.447 75 T N -1.560 112.963 114.554 -0.051 0.000 2.857 75 T HA -0.070 4.279 4.350 -0.001 0.000 0.266 75 T C 1.690 176.313 174.700 -0.129 0.000 1.048 75 T CA 1.491 63.509 62.100 -0.137 0.000 1.139 75 T CB -0.403 68.305 68.868 -0.266 0.000 0.874 75 T HN 0.584 nan 8.240 nan 0.000 0.455 76 Y N 1.210 121.538 120.300 0.047 0.000 2.242 76 Y HA -0.080 4.470 4.550 -0.001 0.000 0.291 76 Y C 2.693 178.647 175.900 0.089 0.000 1.137 76 Y CA 0.965 59.098 58.100 0.056 0.000 1.181 76 Y CB -0.100 38.382 38.460 0.037 0.000 0.989 76 Y HN 0.160 nan 8.280 nan 0.000 0.527 77 E N 0.595 120.936 120.200 0.235 0.000 2.051 77 E HA -0.214 4.136 4.350 -0.001 0.000 0.192 77 E C 2.274 178.972 176.600 0.164 0.000 0.991 77 E CA 1.473 57.993 56.400 0.199 0.000 0.799 77 E CB -0.380 29.405 29.700 0.141 0.000 0.748 77 E HN 0.336 nan 8.360 nan 0.000 0.449 78 A N 0.740 123.617 122.820 0.095 0.000 1.902 78 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 78 A C 1.922 179.541 177.584 0.059 0.000 1.181 78 A CA 1.896 53.965 52.037 0.054 0.000 0.623 78 A CB -0.761 18.249 19.000 0.017 0.000 0.818 78 A HN 0.279 nan 8.150 nan 0.000 0.443 79 D N -1.675 118.772 120.400 0.078 0.000 2.149 79 D HA -0.161 4.479 4.640 -0.001 0.000 0.198 79 D C 1.645 178.036 176.300 0.152 0.000 0.990 79 D CA 1.514 55.569 54.000 0.093 0.000 0.839 79 D CB -0.398 40.460 40.800 0.096 0.000 0.948 79 D HN 0.593 nan 8.370 nan 0.000 0.460 80 Y N 1.354 121.686 120.300 0.055 0.000 2.163 80 Y HA -0.171 4.379 4.550 -0.001 0.000 0.288 80 Y C 2.329 178.245 175.900 0.027 0.000 1.136 80 Y CA 1.465 59.591 58.100 0.043 0.000 1.147 80 Y CB -0.384 38.107 38.460 0.050 0.000 0.987 80 Y HN -0.156 nan 8.280 nan 0.000 0.509 81 Q N -0.279 119.436 119.800 -0.141 0.000 2.079 81 Q HA -0.145 4.194 4.340 -0.001 0.000 0.200 81 Q C 2.748 178.659 176.000 -0.149 0.000 0.974 81 Q CA 1.948 57.623 55.803 -0.214 0.000 0.840 81 Q CB -0.585 28.110 28.738 -0.071 0.000 0.898 81 Q HN 0.459 nan 8.270 nan 0.000 0.430 82 S N -0.634 115.024 115.700 -0.071 0.000 2.368 82 S HA -0.145 4.325 4.470 -0.001 0.000 0.225 82 S C 1.952 176.519 174.600 -0.054 0.000 1.030 82 S CA 1.238 59.410 58.200 -0.046 0.000 0.999 82 S CB -0.375 62.816 63.200 -0.015 0.000 0.844 82 S HN 0.450 nan 8.310 nan 0.000 0.459 83 A N 1.174 123.964 122.820 -0.049 0.000 1.933 83 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 83 A C 2.196 179.731 177.584 -0.081 0.000 1.175 83 A CA 1.564 53.580 52.037 -0.036 0.000 0.628 83 A CB -0.776 18.240 19.000 0.026 0.000 0.814 83 A HN 0.759 nan 8.150 nan 0.000 0.444 84 Q N -0.662 119.026 119.800 -0.186 0.000 2.170 84 Q HA -0.109 4.231 4.340 -0.001 0.000 0.203 84 Q C 2.292 178.234 176.000 -0.097 0.000 0.976 84 Q CA 1.362 57.057 55.803 -0.179 0.000 0.858 84 Q CB -0.335 28.219 28.738 -0.307 0.000 0.907 84 Q HN 0.699 nan 8.270 nan 0.000 0.433 85 A N 1.524 124.291 122.820 -0.089 0.000 1.935 85 A HA -0.125 4.194 4.320 -0.001 0.000 0.214 85 A C 1.895 179.461 177.584 -0.031 0.000 1.178 85 A CA 0.928 52.932 52.037 -0.055 0.000 0.640 85 A CB -0.493 18.476 19.000 -0.052 0.000 0.825 85 A HN 0.359 nan 8.150 nan 0.000 0.447 86 N N 0.081 118.764 118.700 -0.028 0.000 2.309 86 N HA -0.140 4.600 4.740 -0.001 0.000 0.182 86 N C 1.648 177.163 175.510 0.008 0.000 1.018 86 N CA 1.512 54.555 53.050 -0.012 0.000 0.876 86 N CB -0.136 38.344 38.487 -0.011 0.000 0.972 86 N HN 0.369 nan 8.380 nan 0.000 0.434 87 L N 1.263 122.492 121.223 0.011 0.000 2.095 87 L HA 0.149 4.489 4.340 -0.001 0.000 0.204 87 L C 2.426 179.339 176.870 0.072 0.000 1.080 87 L CA 1.605 56.478 54.840 0.055 0.000 0.759 87 L CB -0.991 41.093 42.059 0.041 0.000 0.914 87 L HN 0.128 nan 8.230 nan 0.000 0.439 88 A N -1.189 121.646 122.820 0.026 0.000 1.940 88 A HA -0.247 4.073 4.320 -0.001 0.000 0.219 88 A C 2.545 180.131 177.584 0.004 0.000 1.176 88 A CA 2.101 54.146 52.037 0.014 0.000 0.631 88 A CB -1.121 17.874 19.000 -0.008 0.000 0.814 88 A HN 0.581 nan 8.150 nan 0.000 0.446 89 S N -1.884 113.816 115.700 0.001 0.000 2.371 89 S HA -0.106 4.363 4.470 -0.001 0.000 0.224 89 S C 2.066 176.655 174.600 -0.018 0.000 1.029 89 S CA 2.038 60.230 58.200 -0.014 0.000 0.978 89 S CB -0.508 62.683 63.200 -0.015 0.000 0.833 89 S HN 0.513 nan 8.310 nan 0.000 0.466 90 T N 1.063 115.629 114.554 0.020 0.000 2.942 90 T HA 0.035 4.385 4.350 -0.001 0.000 0.265 90 T C 1.872 176.605 174.700 0.055 0.000 1.062 90 T CA 1.279 63.405 62.100 0.044 0.000 1.139 90 T CB -0.252 68.666 68.868 0.084 0.000 0.883 90 T HN 0.603 nan 8.240 nan 0.000 0.468 91 Q N 0.553 120.395 119.800 0.070 0.000 2.079 91 Q HA -0.125 4.214 4.340 -0.001 0.000 0.200 91 Q C 2.315 178.202 176.000 -0.188 0.000 0.974 91 Q CA 1.275 56.978 55.803 -0.166 0.000 0.840 91 Q CB -0.111 28.598 28.738 -0.049 0.000 0.898 91 Q HN 0.347 nan 8.270 nan 0.000 0.430 92 E N 0.707 120.849 120.200 -0.097 0.000 2.085 92 E HA -0.283 4.067 4.350 -0.001 0.000 0.194 92 E C 1.866 178.401 176.600 -0.107 0.000 0.994 92 E CA 1.860 58.208 56.400 -0.087 0.000 0.801 92 E CB -0.053 29.613 29.700 -0.056 0.000 0.743 92 E HN 0.501 nan 8.360 nan 0.000 0.453 93 Q N -0.228 119.488 119.800 -0.139 0.000 2.123 93 Q HA -0.029 4.310 4.340 -0.001 0.000 0.199 93 Q C 1.979 177.835 176.000 -0.241 0.000 0.966 93 Q CA 1.588 57.243 55.803 -0.246 0.000 0.845 93 Q CB -0.186 28.368 28.738 -0.308 0.000 0.907 93 Q HN 0.288 nan 8.270 nan 0.000 0.439 94 A N 0.324 123.061 122.820 -0.138 0.000 1.898 94 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 94 A C 1.963 179.587 177.584 0.066 0.000 1.181 94 A CA 1.536 53.581 52.037 0.012 0.000 0.620 94 A CB -0.523 18.435 19.000 -0.069 0.000 0.819 94 A HN 0.534 nan 8.150 nan 0.000 0.442 95 Q N -0.989 118.768 119.800 -0.072 0.000 2.084 95 Q HA -0.180 4.160 4.340 -0.001 0.000 0.202 95 Q C 2.373 178.368 176.000 -0.010 0.000 0.978 95 Q CA 1.693 57.462 55.803 -0.056 0.000 0.844 95 Q CB -0.185 28.499 28.738 -0.090 0.000 0.898 95 Q HN 0.673 nan 8.270 nan 0.000 0.426 96 R N -0.405 120.107 120.500 0.020 0.000 2.075 96 R HA -0.144 4.195 4.340 -0.001 0.000 0.232 96 R C 1.729 178.146 176.300 0.195 0.000 1.126 96 R CA 1.149 57.298 56.100 0.081 0.000 0.963 96 R CB -0.019 30.334 30.300 0.087 0.000 0.858 96 R HN 0.238 nan 8.270 nan 0.000 0.435 97 Y N 1.005 121.302 120.300 -0.006 0.000 2.497 97 Y HA -0.101 4.449 4.550 -0.001 0.000 0.292 97 Y C 2.118 177.890 175.900 -0.214 0.000 1.137 97 Y CA 0.750 58.853 58.100 0.006 0.000 1.285 97 Y CB -0.330 38.239 38.460 0.183 0.000 0.991 97 Y HN 0.101 nan 8.280 nan 0.000 0.556 98 K N 0.232 120.523 120.400 -0.181 0.000 2.025 98 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 98 K C 1.941 178.344 176.600 -0.327 0.000 1.049 98 K CA 1.073 57.005 56.287 -0.592 0.000 0.933 98 K CB -0.270 32.003 32.500 -0.378 0.000 0.714 98 K HN 0.246 nan 8.250 nan 0.000 0.438 99 L N 1.060 122.188 121.223 -0.158 0.000 2.017 99 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 99 L C 2.446 179.253 176.870 -0.105 0.000 1.073 99 L CA 1.114 55.890 54.840 -0.106 0.000 0.745 99 L CB -0.513 41.512 42.059 -0.056 0.000 0.894 99 L HN 0.232 nan 8.230 nan 0.000 0.432 100 L N -0.343 120.824 121.223 -0.093 0.000 2.079 100 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 100 L C 2.535 179.324 176.870 -0.135 0.000 1.081 100 L CA 1.054 55.829 54.840 -0.109 0.000 0.752 100 L CB -0.671 41.305 42.059 -0.139 0.000 0.896 100 L HN 0.222 nan 8.230 nan 0.000 0.433 101 V N -2.253 117.559 119.914 -0.169 0.000 2.548 101 V HA -0.108 4.011 4.120 -0.001 0.000 0.249 101 V C 2.726 178.756 176.094 -0.106 0.000 1.055 101 V CA 1.277 63.497 62.300 -0.133 0.000 1.065 101 V CB -1.333 30.417 31.823 -0.122 0.000 0.681 101 V HN 0.349 nan 8.190 nan 0.000 0.462 102 A N 0.672 123.418 122.820 -0.124 0.000 1.940 102 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 102 A C 1.799 179.345 177.584 -0.064 0.000 1.176 102 A CA 2.155 54.140 52.037 -0.087 0.000 0.631 102 A CB -0.676 18.271 19.000 -0.089 0.000 0.814 102 A HN 0.569 nan 8.150 nan 0.000 0.446 103 D N -0.780 119.580 120.400 -0.067 0.000 2.328 103 D HA 0.149 4.789 4.640 -0.001 0.000 0.226 103 D C 0.161 176.431 176.300 -0.051 0.000 1.066 103 D CA 0.339 54.308 54.000 -0.052 0.000 0.861 103 D CB -0.086 40.684 40.800 -0.050 0.000 0.912 103 D HN 0.583 nan 8.370 nan 0.000 0.521 104 Q N -1.114 118.652 119.800 -0.057 0.000 2.480 104 Q HA -0.258 4.081 4.340 -0.001 0.000 0.265 104 Q C 0.900 176.864 176.000 -0.061 0.000 1.072 104 Q CA 0.680 56.452 55.803 -0.052 0.000 1.018 104 Q CB -1.657 27.059 28.738 -0.036 0.000 1.433 104 Q HN 0.352 nan 8.270 nan 0.000 0.513 105 A N -0.694 122.078 122.820 -0.079 0.000 2.218 105 A HA 0.393 4.713 4.320 -0.001 0.000 0.209 105 A C 0.570 178.077 177.584 -0.128 0.000 1.168 105 A CA 0.715 52.699 52.037 -0.087 0.000 0.804 105 A CB 0.899 19.850 19.000 -0.082 0.000 0.834 105 A HN 0.154 nan 8.150 nan 0.000 0.482 106 V N -0.376 119.449 119.914 -0.148 0.000 3.120 106 V HA 0.397 4.517 4.120 -0.001 0.000 0.303 106 V C 0.008 176.037 176.094 -0.107 0.000 1.238 106 V CA -0.318 61.862 62.300 -0.199 0.000 1.008 106 V CB 2.380 33.953 31.823 -0.418 0.000 1.064 106 V HN 0.445 nan 8.190 nan 0.000 0.434 107 S N 2.870 118.530 115.700 -0.067 0.000 2.632 107 S HA 0.360 4.830 4.470 -0.001 0.000 0.267 107 S C 0.863 175.487 174.600 0.040 0.000 1.276 107 S CA -0.408 57.785 58.200 -0.013 0.000 0.998 107 S CB 1.026 64.224 63.200 -0.003 0.000 0.953 107 S HN 0.694 nan 8.310 nan 0.000 0.547 108 K N 0.302 120.741 120.400 0.064 0.000 2.074 108 K HA -0.221 4.099 4.320 -0.001 0.000 0.209 108 K C 2.284 178.948 176.600 0.106 0.000 1.048 108 K CA 1.812 58.172 56.287 0.122 0.000 0.926 108 K CB -0.359 32.195 32.500 0.090 0.000 0.713 108 K HN 0.684 nan 8.250 nan 0.000 0.444 109 Q N 1.602 121.439 119.800 0.062 0.000 2.030 109 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 109 Q C 1.927 177.969 176.000 0.070 0.000 0.986 109 Q CA 1.853 57.685 55.803 0.048 0.000 0.843 109 Q CB -0.134 28.624 28.738 0.033 0.000 0.904 109 Q HN 0.321 nan 8.270 nan 0.000 0.420 110 Q N -1.457 118.394 119.800 0.085 0.000 2.135 110 Q HA -0.217 4.123 4.340 -0.001 0.000 0.204 110 Q C 1.839 178.012 176.000 0.288 0.000 0.981 110 Q CA 1.633 57.525 55.803 0.148 0.000 0.856 110 Q CB -0.376 28.386 28.738 0.041 0.000 0.902 110 Q HN 0.514 nan 8.270 nan 0.000 0.425 111 Y N 0.689 121.064 120.300 0.124 0.000 2.263 111 Y HA -0.070 4.480 4.550 -0.000 0.000 0.292 111 Y C 2.123 178.108 175.900 0.142 0.000 1.130 111 Y CA 0.938 59.147 58.100 0.182 0.000 1.179 111 Y CB -0.522 37.996 38.460 0.096 0.000 0.998 111 Y HN 0.045 nan 8.280 nan 0.000 0.532 112 A N 0.240 122.949 122.820 -0.185 0.000 1.898 112 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 112 A C 1.938 179.436 177.584 -0.142 0.000 1.181 112 A CA 1.887 53.771 52.037 -0.254 0.000 0.620 112 A CB -0.785 18.160 19.000 -0.092 0.000 0.819 112 A HN 0.499 nan 8.150 nan 0.000 0.442 113 D N 0.239 120.621 120.400 -0.030 0.000 2.117 113 D HA -0.067 4.572 4.640 -0.001 0.000 0.197 113 D C 2.199 178.498 176.300 -0.002 0.000 0.987 113 D CA 1.610 55.612 54.000 0.003 0.000 0.829 113 D CB -0.453 40.375 40.800 0.047 0.000 0.961 113 D HN 0.433 nan 8.370 nan 0.000 0.460 114 A N 0.896 123.730 122.820 0.023 0.000 1.897 114 A HA -0.177 4.143 4.320 -0.001 0.000 0.215 114 A C 2.005 179.587 177.584 -0.003 0.000 1.181 114 A CA 1.346 53.380 52.037 -0.005 0.000 0.620 114 A CB -0.668 18.330 19.000 -0.003 0.000 0.821 114 A HN 0.231 nan 8.150 nan 0.000 0.443 115 N N 0.421 119.053 118.700 -0.113 0.000 2.120 115 N HA -0.149 4.591 4.740 -0.001 0.000 0.188 115 N C 1.951 177.475 175.510 0.022 0.000 1.024 115 N CA 1.394 54.409 53.050 -0.058 0.000 0.852 115 N CB -0.197 38.081 38.487 -0.349 0.000 1.003 115 N HN 0.361 nan 8.380 nan 0.000 0.424 116 A N 1.154 123.949 122.820 -0.042 0.000 1.883 116 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 116 A C 2.440 180.015 177.584 -0.015 0.000 1.186 116 A CA 1.947 53.966 52.037 -0.031 0.000 0.624 116 A CB -1.069 17.909 19.000 -0.036 0.000 0.822 116 A HN 0.475 nan 8.150 nan 0.000 0.444 117 A N -1.397 121.427 122.820 0.006 0.000 1.940 117 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 117 A C 2.161 179.769 177.584 0.041 0.000 1.176 117 A CA 1.863 53.908 52.037 0.014 0.000 0.631 117 A CB -0.805 18.203 19.000 0.012 0.000 0.814 117 A HN 0.892 nan 8.150 nan 0.000 0.446 118 Y N 0.309 120.584 120.300 -0.043 0.000 2.220 118 Y HA -0.045 4.505 4.550 -0.000 0.000 0.291 118 Y C 1.825 177.713 175.900 -0.019 0.000 1.129 118 Y CA 1.467 59.549 58.100 -0.029 0.000 1.161 118 Y CB -0.358 38.089 38.460 -0.023 0.000 0.997 118 Y HN 0.190 nan 8.280 nan 0.000 0.522 119 L N 0.111 121.125 121.223 -0.349 0.000 2.056 119 L HA -0.245 4.094 4.340 -0.001 0.000 0.207 119 L C 2.535 179.262 176.870 -0.239 0.000 1.078 119 L CA 1.684 56.299 54.840 -0.374 0.000 0.749 119 L CB -0.667 41.291 42.059 -0.170 0.000 0.901 119 L HN 0.284 nan 8.230 nan 0.000 0.433 120 Q N -0.393 119.324 119.800 -0.138 0.000 2.096 120 Q HA -0.187 4.153 4.340 -0.001 0.000 0.204 120 Q C 2.378 178.324 176.000 -0.090 0.000 0.982 120 Q CA 1.944 57.693 55.803 -0.089 0.000 0.850 120 Q CB -0.198 28.510 28.738 -0.050 0.000 0.901 120 Q HN 0.460 nan 8.270 nan 0.000 0.422 121 S N 1.055 116.696 115.700 -0.098 0.000 2.382 121 S HA -0.174 4.296 4.470 -0.001 0.000 0.228 121 S C 1.784 176.323 174.600 -0.101 0.000 1.027 121 S CA 1.238 59.395 58.200 -0.072 0.000 0.991 121 S CB -0.175 63.008 63.200 -0.028 0.000 0.823 121 S HN 0.270 nan 8.310 nan 0.000 0.469 122 K N 1.330 121.601 120.400 -0.216 0.000 2.097 122 K HA -0.049 4.271 4.320 -0.001 0.000 0.206 122 K C 2.215 178.753 176.600 -0.104 0.000 1.049 122 K CA 1.128 57.296 56.287 -0.198 0.000 0.933 122 K CB -0.297 31.970 32.500 -0.389 0.000 0.717 122 K HN 0.337 nan 8.250 nan 0.000 0.442 123 A N 0.822 123.581 122.820 -0.101 0.000 1.872 123 A HA -0.024 4.296 4.320 -0.001 0.000 0.214 123 A C 2.310 179.884 177.584 -0.017 0.000 1.187 123 A CA 1.564 53.569 52.037 -0.053 0.000 0.614 123 A CB -0.828 18.141 19.000 -0.053 0.000 0.826 123 A HN 0.414 nan 8.150 nan 0.000 0.442 124 A N -0.364 122.447 122.820 -0.014 0.000 1.917 124 A HA -0.086 4.234 4.320 -0.001 0.000 0.219 124 A C 2.232 179.848 177.584 0.054 0.000 1.182 124 A CA 2.015 54.063 52.037 0.019 0.000 0.633 124 A CB -1.053 17.954 19.000 0.011 0.000 0.819 124 A HN 0.416 nan 8.150 nan 0.000 0.448 125 V N 0.007 119.949 119.914 0.047 0.000 2.295 125 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 125 V C 2.640 178.816 176.094 0.136 0.000 1.049 125 V CA 2.511 64.879 62.300 0.113 0.000 1.024 125 V CB -0.717 31.153 31.823 0.078 0.000 0.648 125 V HN 0.762 nan 8.190 nan 0.000 0.447 126 E N 0.285 120.521 120.200 0.060 0.000 2.047 126 E HA -0.254 4.095 4.350 -0.001 0.000 0.191 126 E C 2.156 178.762 176.600 0.010 0.000 0.987 126 E CA 1.614 58.031 56.400 0.029 0.000 0.799 126 E CB -0.403 29.299 29.700 0.002 0.000 0.752 126 E HN 0.517 nan 8.360 nan 0.000 0.449 127 Q N 0.062 119.876 119.800 0.023 0.000 2.096 127 Q HA -0.015 4.324 4.340 -0.001 0.000 0.204 127 Q C 1.954 177.976 176.000 0.036 0.000 0.982 127 Q CA 2.178 57.996 55.803 0.026 0.000 0.850 127 Q CB -0.707 28.056 28.738 0.041 0.000 0.901 127 Q HN 0.354 nan 8.270 nan 0.000 0.422 128 A N 0.000 122.874 122.820 0.089 0.000 2.014 128 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 128 A C 2.085 179.654 177.584 -0.024 0.000 1.163 128 A CA 1.224 53.343 52.037 0.136 0.000 0.652 128 A CB -0.501 18.659 19.000 0.267 0.000 0.808 128 A HN 0.365 nan 8.150 nan 0.000 0.449 129 R N -0.215 120.215 120.500 -0.116 0.000 2.092 129 R HA -0.043 4.296 4.340 -0.001 0.000 0.231 129 R C 1.767 177.846 176.300 -0.369 0.000 1.119 129 R CA 1.587 57.406 56.100 -0.469 0.000 0.970 129 R CB -0.302 29.837 30.300 -0.269 0.000 0.864 129 R HN 0.542 nan 8.270 nan 0.000 0.440 130 I N 1.087 121.505 120.570 -0.252 0.000 2.193 130 I HA -0.246 3.924 4.170 -0.001 0.000 0.240 130 I C 1.723 177.631 176.117 -0.349 0.000 1.084 130 I CA 0.918 62.015 61.300 -0.338 0.000 1.365 130 I CB -0.399 37.476 38.000 -0.208 0.000 1.064 130 I HN 0.191 nan 8.210 nan 0.000 0.410 131 N N 0.969 119.572 118.700 -0.162 0.000 2.091 131 N HA -0.230 4.510 4.740 -0.001 0.000 0.193 131 N C 1.742 177.016 175.510 -0.393 0.000 1.021 131 N CA 1.386 54.322 53.050 -0.190 0.000 0.862 131 N CB -0.596 37.833 38.487 -0.097 0.000 1.018 131 N HN 0.220 nan 8.380 nan 0.000 0.429 132 L N 1.332 122.378 121.223 -0.296 0.000 2.093 132 L HA -0.013 4.327 4.340 -0.001 0.000 0.208 132 L C 2.304 179.029 176.870 -0.242 0.000 1.085 132 L CA 1.494 56.191 54.840 -0.237 0.000 0.755 132 L CB -0.527 41.414 42.059 -0.196 0.000 0.904 132 L HN 0.068 nan 8.230 nan 0.000 0.435 133 R N -1.442 118.868 120.500 -0.316 0.000 2.081 133 R HA -0.223 4.116 4.340 -0.001 0.000 0.235 133 R C 2.133 178.303 176.300 -0.216 0.000 1.131 133 R CA 1.980 57.903 56.100 -0.296 0.000 0.960 133 R CB -0.616 29.441 30.300 -0.406 0.000 0.856 133 R HN 0.522 nan 8.270 nan 0.000 0.436 134 Y N 0.483 120.680 120.300 -0.171 0.000 2.680 134 Y HA -0.104 4.446 4.550 -0.001 0.000 0.303 134 Y C 2.179 177.988 175.900 -0.152 0.000 1.166 134 Y CA 0.913 58.924 58.100 -0.149 0.000 1.344 134 Y CB 0.124 38.481 38.460 -0.172 0.000 1.002 134 Y HN 0.317 nan 8.280 nan 0.000 0.537 135 T N -2.274 112.252 114.554 -0.047 0.000 3.113 135 T HA -0.054 4.296 4.350 -0.001 0.000 0.263 135 T C 0.522 175.248 174.700 0.044 0.000 1.143 135 T CA 0.383 62.469 62.100 -0.022 0.000 1.090 135 T CB -0.134 68.726 68.868 -0.013 0.000 0.922 135 T HN 0.099 nan 8.240 nan 0.000 0.521 136 K N 2.055 122.484 120.400 0.049 0.000 2.347 136 K HA 0.494 4.813 4.320 -0.001 0.000 0.262 136 K C -1.138 175.525 176.600 0.106 0.000 1.052 136 K CA -0.521 55.811 56.287 0.074 0.000 0.946 136 K CB 1.937 34.462 32.500 0.041 0.000 1.220 136 K HN 0.065 nan 8.250 nan 0.000 0.450 137 V N 5.489 125.495 119.914 0.154 0.000 2.461 137 V HA 0.265 4.384 4.120 -0.001 0.000 0.275 137 V C 0.312 176.506 176.094 0.167 0.000 1.047 137 V CA -0.594 61.806 62.300 0.167 0.000 0.955 137 V CB 0.596 32.542 31.823 0.205 0.000 0.988 137 V HN 0.569 nan 8.190 nan 0.000 0.471 138 L N 2.988 124.278 121.223 0.111 0.000 2.334 138 L HA 0.520 4.860 4.340 -0.001 0.000 0.270 138 L C 0.575 177.470 176.870 0.043 0.000 1.018 138 L CA -0.432 54.448 54.840 0.068 0.000 0.811 138 L CB 1.776 43.865 42.059 0.051 0.000 1.271 138 L HN 0.581 nan 8.230 nan 0.000 0.443 139 S N 0.968 116.671 115.700 0.004 0.000 2.505 139 S HA 0.199 4.668 4.470 -0.001 0.000 0.276 139 S C -1.661 172.932 174.600 -0.011 0.000 1.274 139 S CA -1.179 57.005 58.200 -0.027 0.000 1.053 139 S CB 0.988 64.151 63.200 -0.061 0.000 0.919 139 S HN 0.355 nan 8.310 nan 0.000 0.490 140 P HA 0.099 nan 4.420 nan 0.000 0.219 140 P C 0.125 177.419 177.300 -0.009 0.000 1.150 140 P CA 0.799 63.896 63.100 -0.005 0.000 0.814 140 P CB -0.023 31.673 31.700 -0.007 0.000 0.787 141 I N -7.217 113.342 120.570 -0.017 0.000 3.191 141 I HA 0.498 4.667 4.170 -0.001 0.000 0.313 141 I C -0.901 175.203 176.117 -0.021 0.000 1.193 141 I CA -1.301 59.992 61.300 -0.012 0.000 0.968 141 I CB 2.151 40.147 38.000 -0.005 0.000 1.262 141 I HN -0.511 nan 8.210 nan 0.000 0.456 142 S N 1.133 116.825 115.700 -0.012 0.000 2.545 142 S HA 0.830 5.300 4.470 -0.001 0.000 0.275 142 S C 0.128 174.718 174.600 -0.017 0.000 1.299 142 S CA 0.265 58.454 58.200 -0.018 0.000 1.048 142 S CB 0.928 64.122 63.200 -0.009 0.000 0.938 142 S HN 1.160 nan 8.310 nan 0.000 0.496 143 G N 1.844 110.625 108.800 -0.032 0.000 2.323 143 G HA2 0.319 4.279 3.960 -0.001 0.000 0.291 143 G HA3 0.319 4.279 3.960 -0.001 0.000 0.291 143 G C -1.593 173.281 174.900 -0.043 0.000 1.278 143 G CA -1.109 43.974 45.100 -0.028 0.000 0.860 143 G HN 0.609 nan 8.290 nan 0.000 0.504 144 R N 0.127 120.606 120.500 -0.036 0.000 2.216 144 R HA 0.577 4.917 4.340 -0.001 0.000 0.332 144 R C 0.112 176.377 176.300 -0.058 0.000 1.056 144 R CA -0.488 55.589 56.100 -0.038 0.000 0.901 144 R CB 0.485 30.773 30.300 -0.020 0.000 1.039 144 R HN 0.522 nan 8.270 nan 0.000 0.456 145 I N 3.676 124.189 120.570 -0.095 0.000 2.581 145 I HA 0.320 4.489 4.170 -0.001 0.000 0.288 145 I C 0.640 176.734 176.117 -0.038 0.000 1.047 145 I CA 0.235 61.449 61.300 -0.143 0.000 1.374 145 I CB 1.276 39.035 38.000 -0.402 0.000 1.423 145 I HN 0.810 nan 8.210 nan 0.000 0.549 146 G N 5.860 114.659 108.800 -0.002 0.000 3.075 146 G HA2 0.403 4.363 3.960 -0.001 0.000 0.156 146 G HA3 0.403 4.363 3.960 -0.001 0.000 0.156 146 G C -0.473 174.509 174.900 0.136 0.000 1.403 146 G CA -0.740 44.393 45.100 0.056 0.000 1.033 146 G HN 0.563 nan 8.290 nan 0.000 0.589 147 R N -0.009 120.565 120.500 0.123 0.000 2.594 147 R HA 0.383 4.722 4.340 -0.001 0.000 0.272 147 R C 0.239 176.675 176.300 0.227 0.000 1.074 147 R CA -0.050 56.142 56.100 0.153 0.000 1.105 147 R CB 1.049 31.404 30.300 0.093 0.000 1.008 147 R HN 0.351 nan 8.270 nan 0.000 0.472 148 S N 1.353 117.212 115.700 0.266 0.000 2.498 148 S HA 0.138 4.608 4.470 -0.001 0.000 0.281 148 S C 1.019 175.729 174.600 0.183 0.000 1.265 148 S CA -0.274 58.111 58.200 0.308 0.000 1.071 148 S CB 0.764 64.100 63.200 0.227 0.000 0.894 148 S HN 0.700 nan 8.310 nan 0.000 0.491 149 A N 5.103 128.023 122.820 0.166 0.000 2.169 149 A HA 0.341 4.661 4.320 -0.001 0.000 0.212 149 A C 0.512 178.139 177.584 0.071 0.000 1.153 149 A CA 0.176 52.268 52.037 0.092 0.000 0.756 149 A CB 0.151 19.190 19.000 0.064 0.000 0.813 149 A HN 0.629 nan 8.150 nan 0.000 0.471 150 V N 0.670 120.642 119.914 0.098 0.000 2.628 150 V HA 0.469 4.588 4.120 -0.001 0.000 0.306 150 V C 0.460 176.608 176.094 0.090 0.000 1.045 150 V CA -0.124 62.203 62.300 0.045 0.000 0.905 150 V CB 1.891 33.679 31.823 -0.058 0.000 0.997 150 V HN 0.486 nan 8.190 nan 0.000 0.436 151 T N 0.695 115.281 114.554 0.052 0.000 2.936 151 T HA 0.556 4.906 4.350 -0.001 0.000 0.282 151 T C -0.112 174.623 174.700 0.060 0.000 1.003 151 T CA -0.815 61.318 62.100 0.055 0.000 1.005 151 T CB 1.144 70.028 68.868 0.027 0.000 1.097 151 T HN 0.648 nan 8.240 nan 0.000 0.532 152 E N -0.047 120.185 120.200 0.052 0.000 2.437 152 E HA 0.343 4.692 4.350 -0.001 0.000 0.263 152 E C 1.361 177.978 176.600 0.030 0.000 1.030 152 E CA 0.567 56.995 56.400 0.047 0.000 0.934 152 E CB -0.078 29.638 29.700 0.027 0.000 0.943 152 E HN 1.096 nan 8.360 nan 0.000 0.444 153 G N 1.309 110.128 108.800 0.030 0.000 2.228 153 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.270 153 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.270 153 G C 0.463 175.372 174.900 0.015 0.000 0.976 153 G CA 0.286 45.398 45.100 0.021 0.000 0.636 153 G HN 0.834 nan 8.290 nan 0.000 0.542 154 A N -0.441 122.387 122.820 0.013 0.000 2.406 154 A HA 0.659 4.979 4.320 -0.001 0.000 0.243 154 A C 0.379 177.960 177.584 -0.005 0.000 1.082 154 A CA 0.266 52.304 52.037 0.001 0.000 0.786 154 A CB 0.627 19.623 19.000 -0.007 0.000 1.029 154 A HN 1.412 nan 8.150 nan 0.000 0.495 155 L N 2.778 123.996 121.223 -0.008 0.000 2.281 155 L HA 0.503 4.843 4.340 -0.001 0.000 0.285 155 L C 0.074 176.930 176.870 -0.024 0.000 1.074 155 L CA 0.076 54.911 54.840 -0.008 0.000 0.817 155 L CB 0.927 42.983 42.059 -0.005 0.000 1.168 155 L HN 0.661 nan 8.230 nan 0.000 0.434 156 V N 1.589 121.486 119.914 -0.028 0.000 2.881 156 V HA 0.823 4.942 4.120 -0.001 0.000 0.316 156 V C -0.151 175.924 176.094 -0.032 0.000 1.070 156 V CA -0.335 61.935 62.300 -0.050 0.000 0.976 156 V CB 1.796 33.564 31.823 -0.091 0.000 1.038 156 V HN 0.783 nan 8.190 nan 0.000 0.446 157 T N 2.619 117.147 114.554 -0.043 0.000 2.921 157 T HA 0.368 4.718 4.350 -0.001 0.000 0.297 157 T C -0.454 174.213 174.700 -0.055 0.000 1.013 157 T CA -0.367 61.714 62.100 -0.033 0.000 0.990 157 T CB 1.197 70.050 68.868 -0.025 0.000 1.023 157 T HN 1.043 nan 8.240 nan 0.000 0.447 158 N N 1.557 120.223 118.700 -0.058 0.000 2.411 158 N HA 0.319 5.059 4.740 -0.001 0.000 0.261 158 N C 1.337 176.804 175.510 -0.072 0.000 1.248 158 N CA 1.818 54.815 53.050 -0.089 0.000 0.885 158 N CB 0.039 38.472 38.487 -0.090 0.000 1.062 158 N HN 1.010 nan 8.380 nan 0.000 0.471 159 G N 1.958 110.708 108.800 -0.083 0.000 2.159 159 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.256 159 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.256 159 G C 0.007 174.877 174.900 -0.050 0.000 0.977 159 G CA 0.538 45.601 45.100 -0.062 0.000 0.652 159 G HN 0.962 nan 8.290 nan 0.000 0.531 160 Q N -0.425 119.343 119.800 -0.054 0.000 2.432 160 Q HA 0.671 5.010 4.340 -0.001 0.000 0.264 160 Q C 1.602 177.578 176.000 -0.040 0.000 1.035 160 Q CA 0.441 56.218 55.803 -0.043 0.000 0.908 160 Q CB 1.072 29.782 28.738 -0.047 0.000 1.280 160 Q HN 0.845 nan 8.270 nan 0.000 0.455 161 A N 3.381 126.183 122.820 -0.031 0.000 1.930 161 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 161 A C 0.297 177.865 177.584 -0.026 0.000 1.175 161 A CA 1.101 53.123 52.037 -0.026 0.000 0.627 161 A CB -0.514 18.474 19.000 -0.020 0.000 0.815 161 A HN 0.884 nan 8.150 nan 0.000 0.443 162 N N -0.286 118.397 118.700 -0.027 0.000 2.456 162 N HA 0.521 5.261 4.740 -0.001 0.000 0.288 162 N C -0.325 175.166 175.510 -0.030 0.000 1.059 162 N CA -0.133 52.903 53.050 -0.023 0.000 0.946 162 N CB 1.327 39.804 38.487 -0.017 0.000 1.150 162 N HN 0.372 nan 8.380 nan 0.000 0.479 163 A N 1.991 124.798 122.820 -0.020 0.000 2.386 163 A HA 0.150 4.470 4.320 -0.001 0.000 0.248 163 A C 1.027 178.605 177.584 -0.010 0.000 1.082 163 A CA -0.107 51.918 52.037 -0.020 0.000 0.789 163 A CB 0.253 19.249 19.000 -0.007 0.000 1.025 163 A HN 0.824 nan 8.150 nan 0.000 0.490 164 M N 0.693 120.282 119.600 -0.018 0.000 2.334 164 M HA 0.211 4.690 4.480 -0.001 0.000 0.266 164 M C 0.780 177.176 176.300 0.161 0.000 1.082 164 M CA 1.739 57.039 55.300 0.001 0.000 1.141 164 M CB -0.062 32.419 32.600 -0.198 0.000 1.380 164 M HN 0.874 nan 8.290 nan 0.000 0.440 165 A N -1.045 121.858 122.820 0.138 0.000 2.511 165 A HA 0.688 5.008 4.320 -0.001 0.000 0.293 165 A C -1.077 176.531 177.584 0.039 0.000 1.098 165 A CA -0.775 51.340 52.037 0.129 0.000 0.643 165 A CB 0.953 20.065 19.000 0.187 0.000 1.302 165 A HN 0.044 nan 8.150 nan 0.000 0.446 166 T N 0.454 115.010 114.554 0.002 0.000 2.921 166 T HA 0.606 4.956 4.350 -0.001 0.000 0.297 166 T C -1.141 173.527 174.700 -0.053 0.000 1.013 166 T CA -0.375 61.714 62.100 -0.019 0.000 0.990 166 T CB 1.485 70.351 68.868 -0.003 0.000 1.023 166 T HN 0.906 nan 8.240 nan 0.000 0.447 167 V N 3.561 123.441 119.914 -0.056 0.000 2.495 167 V HA 0.512 4.632 4.120 -0.001 0.000 0.298 167 V C -0.496 175.577 176.094 -0.036 0.000 1.031 167 V CA -0.826 61.433 62.300 -0.069 0.000 0.871 167 V CB 1.786 33.558 31.823 -0.084 0.000 0.988 167 V HN 0.828 nan 8.190 nan 0.000 0.432 168 Q N 2.958 122.741 119.800 -0.027 0.000 2.310 168 Q HA 0.394 4.734 4.340 -0.001 0.000 0.270 168 Q C -0.717 175.283 176.000 -0.000 0.000 1.025 168 Q CA -0.441 55.357 55.803 -0.007 0.000 0.772 168 Q CB 2.757 31.492 28.738 -0.004 0.000 1.253 168 Q HN 0.748 nan 8.270 nan 0.000 0.450 169 Q N 3.698 123.512 119.800 0.023 0.000 2.281 169 Q HA 0.108 4.447 4.340 -0.001 0.000 0.267 169 Q C -0.251 175.770 176.000 0.034 0.000 1.053 169 Q CA 0.268 56.093 55.803 0.038 0.000 0.905 169 Q CB 0.495 29.293 28.738 0.100 0.000 1.195 169 Q HN 0.763 nan 8.270 nan 0.000 0.398 170 L N 3.180 124.397 121.223 -0.010 0.000 2.731 170 L HA 0.103 4.443 4.340 -0.001 0.000 0.240 170 L C 1.363 178.194 176.870 -0.065 0.000 1.120 170 L CA -0.163 54.662 54.840 -0.026 0.000 0.913 170 L CB 0.140 42.187 42.059 -0.021 0.000 1.213 170 L HN 0.672 nan 8.230 nan 0.000 0.515 171 D N 1.637 121.979 120.400 -0.095 0.000 2.121 171 D HA -0.011 4.628 4.640 -0.001 0.000 0.209 171 D C -1.684 174.507 176.300 -0.181 0.000 0.981 171 D CA 0.426 54.361 54.000 -0.108 0.000 0.875 171 D CB -0.961 39.783 40.800 -0.093 0.000 1.016 171 D HN 0.007 nan 8.370 nan 0.000 0.452 172 P HA 0.165 nan 4.420 nan 0.000 0.268 172 P C -0.377 176.702 177.300 -0.368 0.000 1.204 172 P CA 0.253 63.057 63.100 -0.493 0.000 0.768 172 P CB 0.788 31.885 31.700 -1.005 0.000 0.842 173 I N 2.975 123.450 120.570 -0.159 0.000 2.797 173 I HA 0.394 4.564 4.170 -0.001 0.000 0.307 173 I C -0.685 175.467 176.117 0.060 0.000 1.033 173 I CA -1.411 59.856 61.300 -0.055 0.000 1.071 173 I CB 1.554 39.536 38.000 -0.030 0.000 1.255 173 I HN 0.237 nan 8.210 nan 0.000 0.445 174 Y N 4.290 124.686 120.300 0.161 0.000 2.352 174 Y HA 0.503 5.052 4.550 -0.000 0.000 0.326 174 Y C -0.319 175.625 175.900 0.075 0.000 1.166 174 Y CA -1.011 57.172 58.100 0.138 0.000 1.182 174 Y CB 1.860 40.378 38.460 0.097 0.000 1.216 174 Y HN 0.113 nan 8.280 nan 0.000 0.474 175 V N 3.373 123.466 119.914 0.298 0.000 2.350 175 V HA 0.148 4.268 4.120 -0.001 0.000 0.285 175 V C -0.857 175.276 176.094 0.064 0.000 1.014 175 V CA -0.923 61.459 62.300 0.137 0.000 0.831 175 V CB 1.119 33.038 31.823 0.160 0.000 1.000 175 V HN 0.678 nan 8.190 nan 0.000 0.433 176 D N 3.733 124.134 120.400 0.001 0.000 2.325 176 D HA 0.361 5.001 4.640 -0.001 0.000 0.251 176 D C -0.298 175.980 176.300 -0.037 0.000 1.196 176 D CA 0.185 54.155 54.000 -0.049 0.000 0.866 176 D CB 1.807 42.567 40.800 -0.066 0.000 1.101 176 D HN 0.276 nan 8.370 nan 0.000 0.476 177 V N 2.901 122.797 119.914 -0.030 0.000 2.334 177 V HA 0.330 4.450 4.120 -0.001 0.000 0.281 177 V C 0.503 176.594 176.094 -0.006 0.000 1.016 177 V CA -0.818 61.476 62.300 -0.010 0.000 0.832 177 V CB 1.324 33.153 31.823 0.011 0.000 0.999 177 V HN 0.620 nan 8.190 nan 0.000 0.439 178 T N 2.654 117.207 114.554 -0.002 0.000 2.744 178 T HA 0.626 4.976 4.350 -0.001 0.000 0.291 178 T C -0.438 174.275 174.700 0.022 0.000 0.957 178 T CA -0.698 61.405 62.100 0.006 0.000 1.002 178 T CB 1.521 70.390 68.868 0.001 0.000 0.919 178 T HN 0.479 nan 8.240 nan 0.000 0.468 179 Q N 2.541 122.359 119.800 0.030 0.000 2.359 179 Q HA 0.549 4.888 4.340 -0.001 0.000 0.275 179 Q C -2.685 173.333 176.000 0.030 0.000 1.082 179 Q CA -2.427 53.400 55.803 0.039 0.000 0.849 179 Q CB 1.955 30.726 28.738 0.055 0.000 1.377 179 Q HN 0.492 nan 8.270 nan 0.000 0.452 180 P HA 0.090 nan 4.420 nan 0.000 0.278 180 P C 0.394 177.707 177.300 0.021 0.000 1.238 180 P CA -0.060 63.053 63.100 0.021 0.000 0.794 180 P CB 0.633 32.344 31.700 0.019 0.000 0.955 181 S N 0.757 116.466 115.700 0.016 0.000 2.407 181 S HA -0.247 4.223 4.470 -0.001 0.000 0.235 181 S C 1.631 176.236 174.600 0.009 0.000 1.036 181 S CA 2.262 60.470 58.200 0.013 0.000 1.013 181 S CB -2.006 61.199 63.200 0.008 0.000 0.820 181 S HN 0.667 nan 8.310 nan 0.000 0.476 182 T N 0.751 115.309 114.554 0.007 0.000 2.809 182 T HA 0.243 4.592 4.350 -0.001 0.000 0.260 182 T C 2.103 176.803 174.700 0.001 0.000 1.039 182 T CA 0.898 62.998 62.100 0.002 0.000 1.141 182 T CB -1.002 67.867 68.868 0.002 0.000 0.869 182 T HN 0.527 nan 8.240 nan 0.000 0.437 183 A N 2.034 124.862 122.820 0.012 0.000 1.903 183 A HA -0.076 4.244 4.320 -0.001 0.000 0.219 183 A C 2.357 179.953 177.584 0.019 0.000 1.191 183 A CA 2.007 54.056 52.037 0.021 0.000 0.638 183 A CB -1.166 17.856 19.000 0.036 0.000 0.823 183 A HN 0.465 nan 8.150 nan 0.000 0.451 184 L N -0.483 120.757 121.223 0.027 0.000 2.046 184 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 184 L C 2.305 179.154 176.870 -0.035 0.000 1.077 184 L CA 1.752 56.611 54.840 0.032 0.000 0.747 184 L CB -0.563 41.530 42.059 0.056 0.000 0.896 184 L HN 0.423 nan 8.230 nan 0.000 0.432 185 L N -0.889 120.313 121.223 -0.034 0.000 2.093 185 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 185 L C 2.764 179.584 176.870 -0.084 0.000 1.085 185 L CA 1.289 56.093 54.840 -0.061 0.000 0.755 185 L CB -0.570 41.467 42.059 -0.037 0.000 0.904 185 L HN 0.307 nan 8.230 nan 0.000 0.435 186 R N 0.844 121.309 120.500 -0.059 0.000 2.096 186 R HA -0.207 4.133 4.340 -0.001 0.000 0.240 186 R C 2.286 178.526 176.300 -0.100 0.000 1.139 186 R CA 1.719 57.784 56.100 -0.058 0.000 0.952 186 R CB -0.360 29.924 30.300 -0.027 0.000 0.854 186 R HN 0.314 nan 8.270 nan 0.000 0.436 187 L N 0.006 121.154 121.223 -0.124 0.000 2.083 187 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 187 L C 2.752 179.320 176.870 -0.503 0.000 1.083 187 L CA 1.408 56.112 54.840 -0.227 0.000 0.752 187 L CB -0.357 41.636 42.059 -0.111 0.000 0.899 187 L HN 0.215 nan 8.230 nan 0.000 0.433 188 R N -0.348 119.863 120.500 -0.480 0.000 2.090 188 R HA -0.067 4.273 4.340 -0.001 0.000 0.228 188 R C 2.451 178.589 176.300 -0.270 0.000 1.110 188 R CA 0.834 56.639 56.100 -0.491 0.000 0.973 188 R CB -0.160 29.951 30.300 -0.314 0.000 0.869 188 R HN 0.308 nan 8.270 nan 0.000 0.440 189 R N 0.929 121.322 120.500 -0.178 0.000 2.082 189 R HA -0.166 4.174 4.340 -0.001 0.000 0.234 189 R C 2.129 178.368 176.300 -0.102 0.000 1.136 189 R CA 1.867 57.901 56.100 -0.111 0.000 0.935 189 R CB -0.269 29.985 30.300 -0.077 0.000 0.842 189 R HN 0.312 nan 8.270 nan 0.000 0.430 190 E N 0.592 120.728 120.200 -0.107 0.000 2.130 190 E HA -0.244 4.106 4.350 -0.001 0.000 0.196 190 E C 1.987 178.544 176.600 -0.072 0.000 0.998 190 E CA 1.265 57.621 56.400 -0.073 0.000 0.806 190 E CB -0.196 29.470 29.700 -0.057 0.000 0.738 190 E HN 0.158 nan 8.360 nan 0.000 0.459 191 L N 0.628 121.772 121.223 -0.132 0.000 2.056 191 L HA -0.091 4.248 4.340 -0.001 0.000 0.207 191 L C 2.180 179.022 176.870 -0.046 0.000 1.078 191 L CA 1.920 56.713 54.840 -0.079 0.000 0.749 191 L CB -0.391 41.588 42.059 -0.133 0.000 0.901 191 L HN 0.040 nan 8.230 nan 0.000 0.433 192 A N -0.830 121.949 122.820 -0.069 0.000 1.897 192 A HA -0.151 4.168 4.320 -0.001 0.000 0.215 192 A C 2.450 180.018 177.584 -0.026 0.000 1.181 192 A CA 1.782 53.794 52.037 -0.042 0.000 0.620 192 A CB -1.137 17.833 19.000 -0.050 0.000 0.821 192 A HN 0.657 nan 8.150 nan 0.000 0.443 193 S N -1.003 114.678 115.700 -0.031 0.000 2.380 193 S HA 0.245 4.715 4.470 -0.001 0.000 0.217 193 S C 1.505 176.099 174.600 -0.010 0.000 1.036 193 S CA 2.075 60.263 58.200 -0.019 0.000 1.050 193 S CB -0.704 62.483 63.200 -0.021 0.000 1.016 193 S HN 1.706 nan 8.310 nan 0.000 0.419 194 G N -0.424 108.371 108.800 -0.008 0.000 4.199 194 G HA2 0.024 3.984 3.960 -0.001 0.000 0.220 194 G HA3 0.024 3.984 3.960 -0.001 0.000 0.220 194 G C 0.520 175.424 174.900 0.007 0.000 0.841 194 G CA 0.211 45.313 45.100 0.002 0.000 0.973 194 G HN 0.476 nan 8.290 nan 0.000 0.743 195 Q N -0.016 119.785 119.800 0.002 0.000 2.488 195 Q HA 0.295 4.635 4.340 -0.001 0.000 0.211 195 Q C 0.661 176.673 176.000 0.020 0.000 0.967 195 Q CA 0.666 56.474 55.803 0.008 0.000 0.926 195 Q CB 0.345 29.084 28.738 0.002 0.000 0.992 195 Q HN 0.474 nan 8.270 nan 0.000 0.506 196 L N 1.047 122.285 121.223 0.026 0.000 2.333 196 L HA 0.294 4.633 4.340 -0.001 0.000 0.280 196 L C 0.067 176.970 176.870 0.055 0.000 1.004 196 L CA -0.965 53.906 54.840 0.051 0.000 0.820 196 L CB 1.709 43.814 42.059 0.076 0.000 1.247 196 L HN 0.006 nan 8.230 nan 0.000 0.416 197 E N 3.998 124.231 120.200 0.054 0.000 2.585 197 E HA -0.081 4.268 4.350 -0.001 0.000 0.252 197 E C -0.234 176.400 176.600 0.057 0.000 0.981 197 E CA 0.322 56.749 56.400 0.047 0.000 0.943 197 E CB 0.488 30.213 29.700 0.042 0.000 0.923 197 E HN 0.377 nan 8.360 nan 0.000 0.486 198 R N 3.039 123.568 120.500 0.047 0.000 2.265 198 R HA 0.341 4.681 4.340 -0.001 0.000 0.314 198 R C 0.384 176.704 176.300 0.033 0.000 1.053 198 R CA 0.202 56.335 56.100 0.054 0.000 0.931 198 R CB 0.807 31.135 30.300 0.047 0.000 1.024 198 R HN 0.446 nan 8.270 nan 0.000 0.457 199 A N 3.409 126.246 122.820 0.029 0.000 2.115 199 A HA 0.341 4.660 4.320 -0.001 0.000 0.211 199 A C 0.718 178.303 177.584 0.002 0.000 1.169 199 A CA 0.840 52.876 52.037 -0.002 0.000 0.787 199 A CB 0.336 19.313 19.000 -0.037 0.000 0.858 199 A HN 0.874 nan 8.150 nan 0.000 0.474 200 G N -0.931 107.883 108.800 0.023 0.000 2.340 200 G HA2 0.388 4.348 3.960 -0.001 0.000 0.299 200 G HA3 0.388 4.348 3.960 -0.001 0.000 0.299 200 G C -2.176 172.751 174.900 0.044 0.000 1.291 200 G CA -0.604 44.511 45.100 0.025 0.000 0.841 200 G HN -0.062 nan 8.290 nan 0.000 0.500 201 D N 0.937 121.360 120.400 0.038 0.000 2.368 201 D HA 0.196 4.836 4.640 -0.001 0.000 0.268 201 D C 0.925 177.266 176.300 0.068 0.000 1.298 201 D CA 0.757 54.786 54.000 0.047 0.000 0.938 201 D CB 0.853 41.673 40.800 0.034 0.000 1.101 201 D HN 0.580 nan 8.370 nan 0.000 0.509 202 N N 0.107 118.872 118.700 0.108 0.000 2.948 202 N HA -0.207 4.533 4.740 -0.001 0.000 0.239 202 N C -1.098 174.554 175.510 0.236 0.000 0.954 202 N CA 1.229 54.389 53.050 0.184 0.000 0.941 202 N CB -0.632 37.932 38.487 0.130 0.000 1.101 202 N HN 0.571 nan 8.380 nan 0.000 0.579 203 A N -0.645 122.253 122.820 0.130 0.000 2.355 203 A HA 0.887 5.207 4.320 -0.001 0.000 0.317 203 A C -0.164 177.467 177.584 0.078 0.000 1.094 203 A CA 0.081 52.123 52.037 0.008 0.000 0.764 203 A CB 1.612 20.573 19.000 -0.065 0.000 1.230 203 A HN 0.558 nan 8.150 nan 0.000 0.448 204 A N 2.334 125.184 122.820 0.049 0.000 2.305 204 A HA 0.601 4.921 4.320 -0.001 0.000 0.322 204 A C 0.124 177.703 177.584 -0.008 0.000 1.187 204 A CA -0.670 51.428 52.037 0.102 0.000 0.825 204 A CB 0.322 19.476 19.000 0.256 0.000 1.164 204 A HN 0.780 nan 8.150 nan 0.000 0.498 205 K N 0.816 121.220 120.400 0.006 0.000 2.485 205 K HA 0.285 4.605 4.320 -0.001 0.000 0.277 205 K C -0.412 176.187 176.600 -0.000 0.000 0.990 205 K CA 0.235 56.510 56.287 -0.020 0.000 0.994 205 K CB 0.732 33.234 32.500 0.003 0.000 0.906 205 K HN 0.427 nan 8.250 nan 0.000 0.488 206 V N 1.026 120.925 119.914 -0.025 0.000 3.181 206 V HA 0.472 4.591 4.120 -0.001 0.000 0.308 206 V C -1.086 175.116 176.094 0.180 0.000 1.214 206 V CA -0.480 61.859 62.300 0.065 0.000 1.053 206 V CB 2.765 34.616 31.823 0.047 0.000 1.069 206 V HN 0.878 nan 8.190 nan 0.000 0.441 207 S N 1.418 117.307 115.700 0.315 0.000 2.697 207 S HA 0.896 5.366 4.470 -0.001 0.000 0.289 207 S C -1.652 173.172 174.600 0.373 0.000 1.149 207 S CA -0.467 57.963 58.200 0.383 0.000 0.850 207 S CB 1.828 65.154 63.200 0.209 0.000 1.151 207 S HN 0.746 nan 8.310 nan 0.000 0.491 208 L N 2.002 123.343 121.223 0.196 0.000 2.455 208 L HA 0.629 4.969 4.340 -0.001 0.000 0.264 208 L C -1.172 175.714 176.870 0.027 0.000 0.968 208 L CA -0.243 54.581 54.840 -0.027 0.000 0.827 208 L CB 1.800 43.487 42.059 -0.619 0.000 1.317 208 L HN 0.599 nan 8.230 nan 0.000 0.407 209 K N 4.975 125.399 120.400 0.039 0.000 2.345 209 K HA 0.632 4.952 4.320 -0.001 0.000 0.255 209 K C -1.365 175.272 176.600 0.061 0.000 0.934 209 K CA -0.622 55.705 56.287 0.066 0.000 0.801 209 K CB 1.259 33.809 32.500 0.084 0.000 1.137 209 K HN 0.693 nan 8.250 nan 0.000 0.424 210 L N 2.421 123.672 121.223 0.048 0.000 2.469 210 L HA 0.243 4.582 4.340 -0.001 0.000 0.253 210 L C 1.720 178.639 176.870 0.081 0.000 1.143 210 L CA -0.332 54.529 54.840 0.034 0.000 0.804 210 L CB 0.612 42.684 42.059 0.022 0.000 1.214 210 L HN 0.833 nan 8.230 nan 0.000 0.476 211 E N 0.492 120.744 120.200 0.087 0.000 2.273 211 E HA -0.242 4.108 4.350 -0.001 0.000 0.198 211 E C 0.670 177.315 176.600 0.075 0.000 1.002 211 E CA 1.475 57.942 56.400 0.112 0.000 0.828 211 E CB 0.159 29.936 29.700 0.129 0.000 0.747 211 E HN 0.722 nan 8.360 nan 0.000 0.491 212 D N -1.784 118.650 120.400 0.056 0.000 2.368 212 D HA 0.074 4.714 4.640 -0.001 0.000 0.218 212 D C 1.198 177.517 176.300 0.031 0.000 1.112 212 D CA 0.597 54.620 54.000 0.038 0.000 0.834 212 D CB 0.332 41.151 40.800 0.033 0.000 0.953 212 D HN 0.272 nan 8.370 nan 0.000 0.505 213 G N 0.863 109.685 108.800 0.037 0.000 2.245 213 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.264 213 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.264 213 G C 0.507 175.424 174.900 0.029 0.000 0.985 213 G CA 0.555 45.670 45.100 0.025 0.000 0.625 213 G HN 0.742 nan 8.290 nan 0.000 0.536 214 S N 0.607 116.329 115.700 0.036 0.000 2.568 214 S HA 0.512 4.982 4.470 -0.001 0.000 0.282 214 S C 0.121 174.753 174.600 0.054 0.000 1.338 214 S CA -0.224 58.000 58.200 0.040 0.000 1.045 214 S CB 1.615 64.841 63.200 0.043 0.000 0.873 214 S HN 0.335 nan 8.310 nan 0.000 0.516 215 Q N 1.754 121.585 119.800 0.051 0.000 2.314 215 Q HA 0.229 4.568 4.340 -0.001 0.000 0.257 215 Q C -0.870 175.184 176.000 0.089 0.000 0.975 215 Q CA -0.291 55.552 55.803 0.067 0.000 0.933 215 Q CB 0.676 29.441 28.738 0.044 0.000 1.195 215 Q HN 0.780 nan 8.270 nan 0.000 0.426 216 Y N 5.487 125.765 120.300 -0.037 0.000 2.721 216 Y HA -0.005 4.545 4.550 -0.000 0.000 0.329 216 Y C -1.391 174.508 175.900 -0.002 0.000 1.211 216 Y CA -1.217 56.852 58.100 -0.051 0.000 1.512 216 Y CB 0.592 38.963 38.460 -0.148 0.000 1.249 216 Y HN 0.517 nan 8.280 nan 0.000 0.549 217 P HA -0.110 nan 4.420 nan 0.000 0.222 217 P C 1.138 178.291 177.300 -0.245 0.000 1.147 217 P CA 1.404 64.325 63.100 -0.299 0.000 0.790 217 P CB 0.281 31.786 31.700 -0.326 0.000 0.780 218 L N -1.565 119.441 121.223 -0.362 0.000 2.286 218 L HA 0.142 4.482 4.340 -0.001 0.000 0.203 218 L C 0.453 177.452 176.870 0.215 0.000 1.068 218 L CA 0.035 54.848 54.840 -0.046 0.000 0.811 218 L CB -0.346 41.694 42.059 -0.032 0.000 0.989 218 L HN 0.040 nan 8.230 nan 0.000 0.467 219 E N -0.356 120.152 120.200 0.514 0.000 7.552 219 E HA -0.068 4.282 4.350 -0.001 0.000 0.415 219 E C -0.771 175.812 176.600 -0.028 0.000 0.495 219 E CA 0.303 56.913 56.400 0.349 0.000 0.933 219 E CB -0.948 28.834 29.700 0.136 0.000 0.951 219 E HN 0.240 nan 8.360 nan 0.000 0.262 220 G N 3.320 111.770 108.800 -0.583 0.000 3.222 220 G HA2 0.723 4.683 3.960 -0.001 0.000 0.263 220 G HA3 0.723 4.683 3.960 -0.001 0.000 0.263 220 G C -1.038 173.547 174.900 -0.525 0.000 1.312 220 G CA -0.916 43.634 45.100 -0.916 0.000 0.934 220 G HN 0.464 nan 8.290 nan 0.000 0.577 221 R N -0.343 119.878 120.500 -0.465 0.000 2.439 221 R HA 0.436 4.776 4.340 -0.001 0.000 0.310 221 R C -1.535 174.610 176.300 -0.257 0.000 0.955 221 R CA -0.681 55.264 56.100 -0.258 0.000 0.853 221 R CB 1.771 31.971 30.300 -0.167 0.000 1.171 221 R HN 0.297 nan 8.270 nan 0.000 0.449 222 L N 3.311 124.376 121.223 -0.262 0.000 2.257 222 L HA 0.347 4.686 4.340 -0.001 0.000 0.290 222 L C -0.637 175.882 176.870 -0.585 0.000 1.044 222 L CA -0.126 54.497 54.840 -0.362 0.000 0.810 222 L CB 1.320 43.159 42.059 -0.367 0.000 1.193 222 L HN 0.502 nan 8.230 nan 0.000 0.425 223 E N 3.327 123.255 120.200 -0.453 0.000 2.156 223 E HA 0.246 4.595 4.350 -0.001 0.000 0.279 223 E C 0.001 176.351 176.600 -0.416 0.000 0.965 223 E CA 0.015 56.195 56.400 -0.367 0.000 0.789 223 E CB 0.829 30.442 29.700 -0.144 0.000 1.098 223 E HN 0.590 nan 8.360 nan 0.000 0.397 224 F N 0.973 120.919 119.950 -0.006 0.000 2.512 224 F HA -0.020 4.506 4.527 -0.001 0.000 0.296 224 F C 1.578 177.369 175.800 -0.015 0.000 1.110 224 F CA -0.126 57.869 58.000 -0.009 0.000 1.446 224 F CB 0.265 39.262 39.000 -0.004 0.000 1.092 224 F HN 0.318 nan 8.300 nan 0.000 0.554 225 S N 2.190 117.953 115.700 0.105 0.000 2.887 225 S HA -0.088 4.382 4.470 -0.001 0.000 0.337 225 S C 0.063 174.667 174.600 0.007 0.000 1.209 225 S CA -0.685 57.541 58.200 0.043 0.000 1.186 225 S CB -0.564 62.645 63.200 0.015 0.000 0.925 225 S HN 0.239 nan 8.310 nan 0.000 0.522 226 E N 3.742 123.953 120.200 0.018 0.000 2.481 226 E HA 0.094 4.444 4.350 -0.001 0.000 0.263 226 E C 0.756 177.336 176.600 -0.035 0.000 0.992 226 E CA -0.092 56.306 56.400 -0.004 0.000 0.938 226 E CB 0.395 30.098 29.700 0.005 0.000 0.933 226 E HN 0.355 nan 8.360 nan 0.000 0.453 227 V N 0.939 120.818 119.914 -0.058 0.000 3.090 227 V HA 0.081 4.201 4.120 -0.001 0.000 0.237 227 V C 0.134 176.189 176.094 -0.066 0.000 1.209 227 V CA 1.188 63.438 62.300 -0.083 0.000 1.209 227 V CB 0.553 32.288 31.823 -0.147 0.000 0.971 227 V HN 0.773 nan 8.190 nan 0.000 0.477 228 S N -0.787 114.879 115.700 -0.055 0.000 2.595 228 S HA 0.801 5.271 4.470 -0.001 0.000 0.281 228 S C -1.196 173.389 174.600 -0.025 0.000 1.117 228 S CA -0.612 57.565 58.200 -0.039 0.000 0.873 228 S CB 2.401 65.575 63.200 -0.043 0.000 1.108 228 S HN -0.060 nan 8.310 nan 0.000 0.477 229 V N 1.385 121.288 119.914 -0.018 0.000 2.540 229 V HA 0.429 4.549 4.120 -0.001 0.000 0.302 229 V C -0.481 175.608 176.094 -0.010 0.000 1.035 229 V CA -0.713 61.581 62.300 -0.011 0.000 0.873 229 V CB 1.512 33.331 31.823 -0.007 0.000 0.992 229 V HN 1.062 nan 8.190 nan 0.000 0.428 230 D N 2.782 123.178 120.400 -0.007 0.000 2.417 230 D HA 0.158 4.798 4.640 -0.001 0.000 0.250 230 D C 1.082 177.380 176.300 -0.004 0.000 1.166 230 D CA -0.130 53.867 54.000 -0.005 0.000 0.881 230 D CB 1.327 42.126 40.800 -0.002 0.000 1.164 230 D HN 0.705 nan 8.370 nan 0.000 0.467 231 E N 2.690 122.887 120.200 -0.004 0.000 2.017 231 E HA -0.080 4.269 4.350 -0.001 0.000 0.193 231 E C 2.058 178.656 176.600 -0.002 0.000 0.997 231 E CA 1.270 57.667 56.400 -0.004 0.000 0.804 231 E CB -1.055 28.642 29.700 -0.004 0.000 0.757 231 E HN 0.504 nan 8.360 nan 0.000 0.448 232 G N 1.167 109.966 108.800 -0.001 0.000 2.666 232 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.215 232 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.215 232 G C 0.703 175.604 174.900 0.001 0.000 1.294 232 G CA 1.757 46.858 45.100 0.000 0.000 0.811 232 G HN 0.401 nan 8.290 nan 0.000 0.594 233 T N 0.249 114.804 114.554 0.002 0.000 2.791 233 T HA 0.366 4.715 4.350 -0.001 0.000 0.323 233 T C 1.593 176.295 174.700 0.003 0.000 1.082 233 T CA 0.200 62.303 62.100 0.004 0.000 1.084 233 T CB 1.177 70.048 68.868 0.005 0.000 0.992 233 T HN 0.308 nan 8.240 nan 0.000 0.547 234 G N 0.493 109.296 108.800 0.005 0.000 2.813 234 G HA2 0.100 4.060 3.960 -0.001 0.000 0.209 234 G HA3 0.100 4.060 3.960 -0.001 0.000 0.209 234 G C 0.625 175.528 174.900 0.006 0.000 1.150 234 G CA -0.127 44.976 45.100 0.004 0.000 0.785 234 G HN 0.831 nan 8.290 nan 0.000 0.535 235 S N 0.116 115.820 115.700 0.006 0.000 2.549 235 S HA 0.430 4.899 4.470 -0.001 0.000 0.286 235 S C -0.145 174.458 174.600 0.006 0.000 1.314 235 S CA -0.627 57.578 58.200 0.009 0.000 1.062 235 S CB 1.928 65.134 63.200 0.010 0.000 0.865 235 S HN 0.085 nan 8.310 nan 0.000 0.498 236 V N 2.373 122.293 119.914 0.010 0.000 2.581 236 V HA 0.527 4.647 4.120 -0.001 0.000 0.303 236 V C 0.290 176.386 176.094 0.003 0.000 1.041 236 V CA -0.801 61.503 62.300 0.007 0.000 0.907 236 V CB 1.809 33.643 31.823 0.019 0.000 0.994 236 V HN 0.985 nan 8.190 nan 0.000 0.442 237 T N 5.699 120.244 114.554 -0.014 0.000 2.771 237 T HA 0.677 5.027 4.350 -0.001 0.000 0.281 237 T C -0.075 174.599 174.700 -0.044 0.000 0.982 237 T CA -0.118 61.964 62.100 -0.031 0.000 0.978 237 T CB 0.700 69.539 68.868 -0.049 0.000 0.930 237 T HN 0.659 nan 8.240 nan 0.000 0.447 238 I N 0.498 121.041 120.570 -0.043 0.000 3.436 238 I HA 0.819 4.989 4.170 -0.001 0.000 0.296 238 I C -0.553 175.493 176.117 -0.119 0.000 1.143 238 I CA -1.645 59.609 61.300 -0.077 0.000 1.009 238 I CB 1.826 39.799 38.000 -0.044 0.000 1.301 238 I HN 0.323 nan 8.210 nan 0.000 0.503 239 R N 1.086 121.493 120.500 -0.156 0.000 2.574 239 R HA 0.719 5.059 4.340 -0.001 0.000 0.288 239 R C -1.202 175.050 176.300 -0.079 0.000 1.004 239 R CA -0.679 55.328 56.100 -0.155 0.000 0.895 239 R CB 2.231 32.313 30.300 -0.363 0.000 1.191 239 R HN 0.884 nan 8.270 nan 0.000 0.444 240 A N 2.439 125.274 122.820 0.026 0.000 2.303 240 A HA 0.648 4.968 4.320 -0.001 0.000 0.317 240 A C -0.493 177.220 177.584 0.216 0.000 1.149 240 A CA -0.558 51.506 52.037 0.045 0.000 0.822 240 A CB 1.161 20.213 19.000 0.088 0.000 1.131 240 A HN 0.399 nan 8.150 nan 0.000 0.493 241 V N 1.731 121.693 119.914 0.080 0.000 2.417 241 V HA 0.515 4.635 4.120 -0.001 0.000 0.291 241 V C -1.011 174.986 176.094 -0.161 0.000 1.024 241 V CA -0.117 62.244 62.300 0.101 0.000 0.861 241 V CB 0.650 32.535 31.823 0.102 0.000 0.985 241 V HN 0.712 nan 8.190 nan 0.000 0.436 242 F N 5.366 125.308 119.950 -0.013 0.000 2.540 242 F HA 0.614 5.141 4.527 -0.001 0.000 0.317 242 F C -2.253 173.530 175.800 -0.027 0.000 1.104 242 F CA -2.425 55.577 58.000 0.004 0.000 0.913 242 F CB 2.685 41.673 39.000 -0.020 0.000 1.170 242 F HN 0.324 nan 8.300 nan 0.000 0.450 243 P HA 0.095 nan 4.420 nan 0.000 0.271 243 P C -0.781 176.641 177.300 0.204 0.000 1.216 243 P CA -0.030 63.132 63.100 0.104 0.000 0.776 243 P CB 0.607 32.351 31.700 0.074 0.000 0.881 244 N N 2.613 121.370 118.700 0.094 0.000 2.672 244 N HA 0.182 4.922 4.740 -0.001 0.000 0.295 244 N C -1.956 173.590 175.510 0.060 0.000 1.924 244 N CA -1.952 51.172 53.050 0.123 0.000 0.851 244 N CB 0.311 38.821 38.487 0.037 0.000 1.281 244 N HN 0.133 nan 8.380 nan 0.000 0.494 245 P HA 0.033 nan 4.420 nan 0.000 0.229 245 P C -0.753 176.556 177.300 0.015 0.000 1.160 245 P CA 0.656 63.764 63.100 0.013 0.000 0.777 245 P CB 0.353 32.054 31.700 0.002 0.000 0.814 246 N N 0.839 119.559 118.700 0.035 0.000 2.354 246 N HA 0.127 4.867 4.740 -0.001 0.000 0.287 246 N C -0.543 175.000 175.510 0.055 0.000 1.016 246 N CA -0.495 52.574 53.050 0.031 0.000 0.871 246 N CB 0.717 39.221 38.487 0.029 0.000 1.299 246 N HN -0.169 nan 8.380 nan 0.000 0.482 247 N N 1.043 119.763 118.700 0.034 0.000 3.115 247 N HA 0.013 4.753 4.740 -0.001 0.000 0.305 247 N C 0.969 176.499 175.510 0.034 0.000 1.305 247 N CA 0.106 53.172 53.050 0.026 0.000 1.154 247 N CB 0.166 38.659 38.487 0.010 0.000 1.454 247 N HN 0.537 nan 8.380 nan 0.000 0.551 248 E N -0.305 119.939 120.200 0.073 0.000 2.106 248 E HA -0.061 4.289 4.350 -0.001 0.000 0.192 248 E C -0.007 176.604 176.600 0.019 0.000 0.984 248 E CA 0.677 57.123 56.400 0.077 0.000 0.806 248 E CB 0.218 30.026 29.700 0.181 0.000 0.750 248 E HN 0.450 nan 8.360 nan 0.000 0.458 249 L N 1.692 122.897 121.223 -0.030 0.000 2.334 249 L HA 0.372 4.712 4.340 -0.001 0.000 0.277 249 L C -0.092 176.735 176.870 -0.071 0.000 1.075 249 L CA -0.347 54.424 54.840 -0.115 0.000 0.804 249 L CB 0.782 42.687 42.059 -0.256 0.000 1.174 249 L HN -0.023 nan 8.230 nan 0.000 0.438 250 L N 2.313 123.493 121.223 -0.072 0.000 2.350 250 L HA 0.579 4.919 4.340 -0.001 0.000 0.260 250 L C -2.436 174.393 176.870 -0.068 0.000 1.015 250 L CA -2.143 52.666 54.840 -0.052 0.000 0.821 250 L CB 2.410 44.448 42.059 -0.036 0.000 1.370 250 L HN 0.295 nan 8.230 nan 0.000 0.416 251 P HA 0.137 nan 4.420 nan 0.000 0.268 251 P C 0.586 177.824 177.300 -0.103 0.000 1.208 251 P CA 0.608 63.668 63.100 -0.066 0.000 0.777 251 P CB 0.653 32.330 31.700 -0.040 0.000 0.875 252 G N 0.534 109.238 108.800 -0.160 0.000 2.175 252 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.244 252 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.244 252 G C 0.100 174.769 174.900 -0.385 0.000 0.982 252 G CA -0.243 44.706 45.100 -0.252 0.000 0.641 252 G HN 0.433 nan 8.290 nan 0.000 0.527 253 M N 0.416 119.849 119.600 -0.278 0.000 2.233 253 M HA 0.554 5.034 4.480 -0.001 0.000 0.350 253 M C -0.030 176.057 176.300 -0.354 0.000 1.176 253 M CA -0.144 55.012 55.300 -0.240 0.000 1.150 253 M CB 0.406 32.933 32.600 -0.121 0.000 1.530 253 M HN 0.051 nan 8.290 nan 0.000 0.459 254 F N 2.631 122.546 119.950 -0.058 0.000 2.424 254 F HA 0.479 5.005 4.527 -0.001 0.000 0.356 254 F C 0.356 176.101 175.800 -0.090 0.000 1.110 254 F CA -0.579 57.374 58.000 -0.078 0.000 1.161 254 F CB 0.371 39.342 39.000 -0.049 0.000 1.115 254 F HN 0.336 nan 8.300 nan 0.000 0.507 255 V N 0.151 120.048 119.914 -0.029 0.000 3.156 255 V HA 0.623 4.743 4.120 -0.001 0.000 0.310 255 V C -1.194 174.762 176.094 -0.230 0.000 1.234 255 V CA -0.862 61.403 62.300 -0.058 0.000 1.065 255 V CB 2.571 34.321 31.823 -0.122 0.000 1.088 255 V HN 0.657 nan 8.190 nan 0.000 0.451 256 H N 0.522 119.596 119.070 0.006 0.000 2.744 256 H HA 0.744 5.300 4.556 -0.000 0.000 0.339 256 H C -0.147 175.200 175.328 0.033 0.000 1.004 256 H CA 0.163 56.228 56.048 0.030 0.000 1.257 256 H CB 2.011 31.796 29.762 0.038 0.000 1.552 256 H HN 1.175 nan 8.280 nan 0.000 0.522 257 A N 3.337 126.244 122.820 0.145 0.000 2.354 257 A HA 0.349 4.669 4.320 -0.001 0.000 0.269 257 A C -0.122 177.571 177.584 0.181 0.000 1.109 257 A CA -0.459 51.688 52.037 0.184 0.000 0.800 257 A CB 0.568 19.685 19.000 0.195 0.000 1.045 257 A HN 0.734 nan 8.150 nan 0.000 0.489 258 Q N 0.812 120.721 119.800 0.181 0.000 2.325 258 Q HA 0.526 4.866 4.340 -0.001 0.000 0.270 258 Q C -1.562 174.516 176.000 0.129 0.000 1.020 258 Q CA -0.682 55.206 55.803 0.141 0.000 0.785 258 Q CB 2.277 31.090 28.738 0.124 0.000 1.259 258 Q HN 0.535 nan 8.270 nan 0.000 0.452 259 L N 2.608 123.898 121.223 0.111 0.000 2.322 259 L HA 0.402 4.742 4.340 -0.001 0.000 0.281 259 L C -0.469 176.451 176.870 0.084 0.000 1.014 259 L CA -0.371 54.532 54.840 0.105 0.000 0.815 259 L CB 1.703 43.835 42.059 0.121 0.000 1.247 259 L HN 0.594 nan 8.230 nan 0.000 0.421 260 Q N 0.000 119.846 119.800 0.077 0.000 2.315 260 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 260 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 260 Q CB 0.000 28.770 28.738 0.054 0.000 1.108 260 Q HN 0.000 nan 8.270 nan 0.000 0.481