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 2b8t_1_B DATA FIRST_RESID 11 DATA SEQUENCE IGWIEFITGP MFAGKTAELI RRLHRLEYAD VKYLVFKPKI XXXXXXXXXX DATA SEQUENCE XXXXXLPSVE VESAPEILNY IMSNSFNDET KVIGIDEVQF FDDRICEVAN DATA SEQUENCE ILAENGFVVI ISGLDKNFKG EPFGPIAKLF TYADKITKLT AICNECGAEA DATA SEQUENCE THSLRKIDGK HADYNDDIVK IGCQEFYSAV CRHHHKVPNR PYLNSNSEEF DATA SEQUENCE IKFF 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.234 176.117 0.195 0.000 1.063 11 I CA 0.000 61.387 61.300 0.146 0.000 1.566 11 I CB 0.000 38.105 38.000 0.174 0.000 1.214 12 G N 2.277 111.169 108.800 0.153 0.000 2.471 12 G HA2 0.823 4.749 3.960 -0.057 0.000 0.332 12 G HA3 0.823 4.749 3.960 -0.057 0.000 0.332 12 G C -1.663 173.405 174.900 0.280 0.000 1.176 12 G CA -0.679 44.472 45.100 0.086 0.000 0.949 12 G HN 1.235 nan 8.290 nan 0.000 0.488 13 W N -0.581 120.758 121.300 0.066 0.000 2.959 13 W HA 0.721 5.345 4.660 -0.060 0.000 0.358 13 W C -1.850 174.707 176.519 0.063 0.000 1.228 13 W CA -1.382 55.999 57.345 0.059 0.000 1.183 13 W CB 0.863 30.355 29.460 0.053 0.000 1.467 13 W HN 0.458 nan 8.180 nan 0.000 0.578 14 I N 2.084 122.867 120.570 0.354 0.000 2.406 14 I HA 0.315 4.450 4.170 -0.057 0.000 0.290 14 I C -0.502 175.827 176.117 0.354 0.000 0.999 14 I CA -1.023 60.411 61.300 0.224 0.000 1.124 14 I CB 1.778 39.853 38.000 0.125 0.000 1.289 14 I HN 0.422 nan 8.210 nan 0.000 0.441 15 E N 5.354 125.735 120.200 0.301 0.000 2.179 15 E HA 0.447 4.763 4.350 -0.057 0.000 0.275 15 E C -1.458 175.297 176.600 0.259 0.000 0.945 15 E CA -0.673 55.900 56.400 0.287 0.000 0.792 15 E CB 2.642 32.514 29.700 0.286 0.000 1.125 15 E HN 0.305 nan 8.360 nan 0.000 0.397 16 F N 3.604 123.568 119.950 0.024 0.000 2.477 16 F HA 0.470 4.959 4.527 -0.063 0.000 0.335 16 F C -1.296 174.466 175.800 -0.062 0.000 1.130 16 F CA -1.201 56.762 58.000 -0.062 0.000 0.948 16 F CB 0.671 39.581 39.000 -0.149 0.000 1.154 16 F HN 0.330 nan 8.300 nan 0.000 0.439 17 I N 5.705 126.031 120.570 -0.406 0.000 2.339 17 I HA 0.474 4.609 4.170 -0.057 0.000 0.290 17 I C 0.157 175.817 176.117 -0.761 0.000 0.994 17 I CA -0.107 60.932 61.300 -0.434 0.000 1.191 17 I CB 1.752 39.635 38.000 -0.194 0.000 1.343 17 I HN 0.648 nan 8.210 nan 0.000 0.458 18 T N 3.326 117.492 114.554 -0.647 0.000 2.681 18 T HA 0.908 5.223 4.350 -0.057 0.000 0.296 18 T C -0.571 173.987 174.700 -0.238 0.000 1.157 18 T CA 0.065 61.823 62.100 -0.569 0.000 1.025 18 T CB 1.800 70.150 68.868 -0.862 0.000 1.441 18 T HN 1.031 nan 8.240 nan 0.000 0.504 19 G N 1.213 109.930 108.800 -0.139 0.000 2.347 19 G HA2 0.270 4.196 3.960 -0.057 0.000 0.341 19 G HA3 0.270 4.196 3.960 -0.057 0.000 0.341 19 G C -3.360 171.503 174.900 -0.061 0.000 1.287 19 G CA -0.358 44.703 45.100 -0.064 0.000 0.984 19 G HN 0.696 nan 8.290 nan 0.000 0.526 20 P HA 0.463 nan 4.420 nan 0.000 0.293 20 P C 0.381 177.645 177.300 -0.060 0.000 1.304 20 P CA -0.573 62.518 63.100 -0.016 0.000 0.767 20 P CB 0.489 32.222 31.700 0.055 0.000 1.247 21 M N -0.882 118.655 119.600 -0.106 0.000 2.250 21 M HA 0.098 4.543 4.480 -0.057 0.000 0.325 21 M C 0.129 176.314 176.300 -0.191 0.000 1.084 21 M CA 0.715 55.798 55.300 -0.362 0.000 1.161 21 M CB -0.776 31.421 32.600 -0.672 0.000 1.481 21 M HN 0.311 nan 8.290 nan 0.000 0.449 22 F N -1.148 118.815 119.950 0.021 0.000 2.988 22 F HA -0.278 4.261 4.527 0.020 0.000 0.287 22 F C 1.080 176.892 175.800 0.021 0.000 0.781 22 F CA 0.576 58.593 58.000 0.029 0.000 1.221 22 F CB -2.474 36.555 39.000 0.049 0.000 1.392 22 F HN 0.701 nan 8.300 nan 0.000 0.425 23 A N 0.004 122.874 122.820 0.083 0.000 2.195 23 A HA 0.540 4.826 4.320 -0.057 0.000 0.210 23 A C 2.107 179.707 177.584 0.027 0.000 1.165 23 A CA 0.962 53.031 52.037 0.054 0.000 0.806 23 A CB -0.338 18.669 19.000 0.012 0.000 0.847 23 A HN 1.823 nan 8.150 nan 0.000 0.482 24 G N 0.013 108.822 108.800 0.014 0.000 2.165 24 G HA2 -0.247 3.678 3.960 -0.057 0.000 0.226 24 G HA3 -0.247 3.678 3.960 -0.057 0.000 0.226 24 G C 0.723 175.608 174.900 -0.026 0.000 1.035 24 G CA 0.613 45.715 45.100 0.004 0.000 0.744 24 G HN 0.470 nan 8.290 nan 0.000 0.501 25 K N -0.669 119.697 120.400 -0.056 0.000 2.032 25 K HA -0.105 4.180 4.320 -0.057 0.000 0.209 25 K C 2.630 179.192 176.600 -0.065 0.000 1.048 25 K CA 1.966 58.204 56.287 -0.082 0.000 0.927 25 K CB -0.268 32.158 32.500 -0.123 0.000 0.712 25 K HN 0.401 nan 8.250 nan 0.000 0.441 26 T N 1.079 115.600 114.554 -0.056 0.000 2.746 26 T HA -0.129 4.187 4.350 -0.057 0.000 0.267 26 T C 2.008 176.691 174.700 -0.028 0.000 1.039 26 T CA 1.300 63.376 62.100 -0.041 0.000 1.142 26 T CB -0.267 68.580 68.868 -0.036 0.000 0.866 26 T HN 0.328 nan 8.240 nan 0.000 0.444 27 A N 1.555 124.364 122.820 -0.019 0.000 1.908 27 A HA -0.172 4.114 4.320 -0.057 0.000 0.218 27 A C 2.221 179.801 177.584 -0.006 0.000 1.181 27 A CA 2.103 54.136 52.037 -0.007 0.000 0.627 27 A CB -0.612 18.390 19.000 0.004 0.000 0.818 27 A HN 0.489 nan 8.150 nan 0.000 0.445 28 E N -0.276 119.916 120.200 -0.013 0.000 2.072 28 E HA -0.154 4.161 4.350 -0.057 0.000 0.191 28 E C 1.780 178.371 176.600 -0.016 0.000 0.985 28 E CA 1.249 57.642 56.400 -0.011 0.000 0.801 28 E CB -0.446 29.241 29.700 -0.023 0.000 0.750 28 E HN 0.397 nan 8.360 nan 0.000 0.452 29 L N 0.456 121.662 121.223 -0.029 0.000 2.012 29 L HA -0.122 4.184 4.340 -0.057 0.000 0.210 29 L C 2.214 179.054 176.870 -0.050 0.000 1.073 29 L CA 1.781 56.599 54.840 -0.036 0.000 0.748 29 L CB -0.587 41.451 42.059 -0.036 0.000 0.891 29 L HN 0.300 nan 8.230 nan 0.000 0.431 30 I N -0.783 119.764 120.570 -0.037 0.000 2.163 30 I HA -0.325 3.810 4.170 -0.057 0.000 0.243 30 I C 2.760 178.878 176.117 0.001 0.000 1.085 30 I CA 1.518 62.797 61.300 -0.036 0.000 1.347 30 I CB -0.402 37.583 38.000 -0.026 0.000 1.044 30 I HN 0.315 nan 8.210 nan 0.000 0.408 31 R N 1.045 121.561 120.500 0.026 0.000 2.096 31 R HA -0.207 4.098 4.340 -0.057 0.000 0.240 31 R C 2.467 178.807 176.300 0.067 0.000 1.139 31 R CA 1.745 57.888 56.100 0.073 0.000 0.952 31 R CB -0.143 30.189 30.300 0.054 0.000 0.854 31 R HN 0.316 nan 8.270 nan 0.000 0.436 32 R N -0.006 120.504 120.500 0.016 0.000 2.092 32 R HA -0.075 4.231 4.340 -0.057 0.000 0.231 32 R C 2.361 178.631 176.300 -0.050 0.000 1.119 32 R CA 1.251 57.354 56.100 0.005 0.000 0.970 32 R CB -0.206 30.097 30.300 0.006 0.000 0.864 32 R HN 0.289 nan 8.270 nan 0.000 0.440 33 L N -0.988 120.142 121.223 -0.155 0.000 2.131 33 L HA -0.086 4.219 4.340 -0.057 0.000 0.206 33 L C 2.440 179.201 176.870 -0.181 0.000 1.087 33 L CA 0.904 55.487 54.840 -0.428 0.000 0.767 33 L CB -0.514 41.023 42.059 -0.871 0.000 0.917 33 L HN 0.165 nan 8.230 nan 0.000 0.441 34 H N 1.010 120.017 119.070 -0.105 0.000 2.387 34 H HA -0.115 4.407 4.556 -0.057 0.000 0.299 34 H C 2.335 177.736 175.328 0.122 0.000 1.090 34 H CA 1.546 57.606 56.048 0.020 0.000 1.332 34 H CB 0.058 29.861 29.762 0.068 0.000 1.386 34 H HN 0.091 nan 8.280 nan 0.000 0.516 35 R N -0.405 120.156 120.500 0.102 0.000 2.103 35 R HA -0.150 4.156 4.340 -0.057 0.000 0.242 35 R C 2.516 178.885 176.300 0.114 0.000 1.142 35 R CA 1.759 57.925 56.100 0.109 0.000 0.960 35 R CB -0.382 29.965 30.300 0.078 0.000 0.858 35 R HN 0.330 nan 8.270 nan 0.000 0.439 36 L N 0.478 121.752 121.223 0.084 0.000 2.083 36 L HA -0.174 4.132 4.340 -0.057 0.000 0.209 36 L C 2.179 179.114 176.870 0.108 0.000 1.083 36 L CA 1.400 56.308 54.840 0.113 0.000 0.752 36 L CB -0.487 41.663 42.059 0.152 0.000 0.899 36 L HN 0.242 nan 8.230 nan 0.000 0.433 37 E N -0.475 119.768 120.200 0.072 0.000 2.118 37 E HA -0.234 4.082 4.350 -0.057 0.000 0.195 37 E C 2.083 178.598 176.600 -0.142 0.000 0.992 37 E CA 1.414 57.791 56.400 -0.039 0.000 0.804 37 E CB -0.214 29.430 29.700 -0.092 0.000 0.741 37 E HN 0.483 nan 8.360 nan 0.000 0.458 38 Y N 0.202 120.474 120.300 -0.048 0.000 2.352 38 Y HA -0.075 4.440 4.550 -0.058 0.000 0.292 38 Y C 2.110 178.000 175.900 -0.017 0.000 1.136 38 Y CA 0.973 59.041 58.100 -0.053 0.000 1.227 38 Y CB -0.045 38.355 38.460 -0.101 0.000 0.991 38 Y HN 0.031 nan 8.280 nan 0.000 0.545 39 A N -0.995 121.901 122.820 0.127 0.000 2.345 39 A HA 0.146 4.432 4.320 -0.057 0.000 0.225 39 A C 0.291 177.909 177.584 0.057 0.000 1.243 39 A CA 0.447 52.536 52.037 0.087 0.000 0.875 39 A CB -0.115 18.936 19.000 0.084 0.000 0.929 39 A HN 0.404 nan 8.150 nan 0.000 0.502 40 D N -1.083 119.342 120.400 0.041 0.000 3.017 40 D HA -0.122 4.483 4.640 -0.057 0.000 0.220 40 D C -0.339 175.975 176.300 0.024 0.000 1.141 40 D CA 0.949 54.961 54.000 0.019 0.000 0.848 40 D CB -1.883 38.925 40.800 0.013 0.000 1.102 40 D HN 0.245 nan 8.370 nan 0.000 0.427 41 V N 1.327 121.273 119.914 0.053 0.000 2.348 41 V HA 0.124 4.210 4.120 -0.057 0.000 0.270 41 V C 0.864 177.016 176.094 0.098 0.000 1.037 41 V CA -0.544 61.798 62.300 0.069 0.000 0.872 41 V CB 1.669 33.545 31.823 0.089 0.000 1.002 41 V HN -0.080 nan 8.190 nan 0.000 0.464 42 K N 4.721 125.141 120.400 0.035 0.000 2.295 42 K HA 0.402 4.687 4.320 -0.057 0.000 0.270 42 K C -0.584 176.060 176.600 0.072 0.000 1.011 42 K CA -0.021 56.245 56.287 -0.035 0.000 0.953 42 K CB 1.271 33.708 32.500 -0.104 0.000 0.956 42 K HN 0.745 nan 8.250 nan 0.000 0.477 43 Y N -1.044 119.259 120.300 0.004 0.000 2.644 43 Y HA 0.743 5.260 4.550 -0.056 0.000 0.338 43 Y C -1.478 174.431 175.900 0.014 0.000 1.119 43 Y CA -1.647 56.473 58.100 0.034 0.000 1.060 43 Y CB 1.118 39.597 38.460 0.031 0.000 1.294 43 Y HN 0.283 nan 8.280 nan 0.000 0.472 44 L N 1.880 123.256 121.223 0.254 0.000 2.464 44 L HA 0.787 5.093 4.340 -0.057 0.000 0.266 44 L C -1.779 175.112 176.870 0.034 0.000 0.965 44 L CA -0.716 54.163 54.840 0.065 0.000 0.833 44 L CB 2.266 44.376 42.059 0.085 0.000 1.296 44 L HN 0.678 nan 8.230 nan 0.000 0.405 45 V N 4.806 124.645 119.914 -0.125 0.000 2.513 45 V HA 0.562 4.648 4.120 -0.057 0.000 0.299 45 V C -0.550 175.317 176.094 -0.378 0.000 1.035 45 V CA -0.396 61.848 62.300 -0.094 0.000 0.889 45 V CB 1.495 33.332 31.823 0.022 0.000 0.988 45 V HN 0.551 nan 8.190 nan 0.000 0.440 46 F N 2.617 122.572 119.950 0.008 0.000 2.538 46 F HA 0.711 5.201 4.527 -0.061 0.000 0.325 46 F C 0.181 176.027 175.800 0.077 0.000 1.066 46 F CA -0.696 57.307 58.000 0.005 0.000 0.946 46 F CB 2.022 41.018 39.000 -0.006 0.000 1.199 46 F HN 0.268 nan 8.300 nan 0.000 0.473 47 K N 2.675 123.233 120.400 0.263 0.000 2.469 47 K HA 0.484 4.769 4.320 -0.057 0.000 0.254 47 K C -2.905 173.739 176.600 0.073 0.000 0.939 47 K CA -2.182 54.200 56.287 0.157 0.000 0.812 47 K CB 2.579 35.111 32.500 0.054 0.000 1.301 47 K HN 0.173 nan 8.250 nan 0.000 0.433 48 P HA 0.063 nan 4.420 nan 0.000 0.274 48 P C -1.061 176.109 177.300 -0.217 0.000 1.246 48 P CA -0.363 62.448 63.100 -0.482 0.000 0.795 48 P CB 0.530 31.663 31.700 -0.945 0.000 1.006 49 K N 2.392 122.679 120.400 -0.190 0.000 2.402 49 K HA 0.139 4.425 4.320 -0.057 0.000 0.285 49 K C 1.089 177.568 176.600 -0.201 0.000 1.054 49 K CA 0.091 56.295 56.287 -0.139 0.000 1.001 49 K CB -0.657 31.785 32.500 -0.098 0.000 0.946 49 K HN 0.562 nan 8.250 nan 0.000 0.473 67 P HA 0.669 nan 4.420 nan 0.000 0.276 67 P C -0.224 177.055 177.300 -0.034 0.000 1.235 67 P CA 0.361 63.450 63.100 -0.018 0.000 0.772 67 P CB 1.403 33.093 31.700 -0.017 0.000 0.871 68 S N 0.540 116.202 115.700 -0.064 0.000 2.596 68 S HA 0.535 4.970 4.470 -0.057 0.000 0.270 68 S C -0.867 173.637 174.600 -0.161 0.000 1.155 68 S CA -0.896 57.236 58.200 -0.113 0.000 0.827 68 S CB 0.925 64.093 63.200 -0.054 0.000 1.130 68 S HN 0.086 nan 8.310 nan 0.000 0.467 69 V N 1.766 121.504 119.914 -0.294 0.000 2.406 69 V HA 0.371 4.457 4.120 -0.057 0.000 0.272 69 V C 0.265 176.323 176.094 -0.060 0.000 1.043 69 V CA -0.384 61.747 62.300 -0.282 0.000 0.915 69 V CB 0.749 32.166 31.823 -0.677 0.000 0.988 69 V HN 0.889 nan 8.190 nan 0.000 0.466 70 E N 3.300 123.490 120.200 -0.017 0.000 2.259 70 E HA 0.434 4.749 4.350 -0.057 0.000 0.281 70 E C -0.562 176.086 176.600 0.080 0.000 1.037 70 E CA -0.230 56.191 56.400 0.034 0.000 0.854 70 E CB 1.668 31.369 29.700 0.002 0.000 1.051 70 E HN 0.647 nan 8.360 nan 0.000 0.409 71 V N 0.423 120.412 119.914 0.126 0.000 2.823 71 V HA 0.291 4.377 4.120 -0.057 0.000 0.312 71 V C 0.454 176.610 176.094 0.104 0.000 1.072 71 V CA -0.776 61.609 62.300 0.143 0.000 0.937 71 V CB 1.864 33.808 31.823 0.201 0.000 1.013 71 V HN 0.685 nan 8.190 nan 0.000 0.430 72 E N 1.781 122.032 120.200 0.084 0.000 2.478 72 E HA 0.186 4.502 4.350 -0.057 0.000 0.194 72 E C 0.532 177.185 176.600 0.089 0.000 1.045 72 E CA 0.909 57.339 56.400 0.049 0.000 0.868 72 E CB 0.591 30.310 29.700 0.032 0.000 0.885 72 E HN 0.944 nan 8.360 nan 0.000 0.505 73 S N -1.796 114.006 115.700 0.171 0.000 2.587 73 S HA 0.521 4.957 4.470 -0.057 0.000 0.269 73 S C 0.463 175.186 174.600 0.205 0.000 1.154 73 S CA -0.381 57.953 58.200 0.222 0.000 0.824 73 S CB 1.322 64.580 63.200 0.097 0.000 1.118 73 S HN -0.050 nan 8.310 nan 0.000 0.462 74 A N 0.868 123.731 122.820 0.070 0.000 1.902 74 A HA 0.201 4.487 4.320 -0.057 0.000 0.217 74 A C -0.674 176.736 177.584 -0.289 0.000 1.181 74 A CA 1.811 53.633 52.037 -0.357 0.000 0.623 74 A CB -2.153 16.571 19.000 -0.460 0.000 0.818 74 A HN 0.684 nan 8.150 nan 0.000 0.443 75 P HA -0.138 nan 4.420 nan 0.000 0.219 75 P C 0.928 178.136 177.300 -0.154 0.000 1.146 75 P CA 1.196 64.199 63.100 -0.161 0.000 0.808 75 P CB -0.113 31.528 31.700 -0.098 0.000 0.779 76 E N -0.720 119.415 120.200 -0.109 0.000 2.265 76 E HA -0.133 4.183 4.350 -0.057 0.000 0.196 76 E C 1.828 178.340 176.600 -0.147 0.000 0.996 76 E CA 0.649 57.008 56.400 -0.068 0.000 0.832 76 E CB -0.504 29.202 29.700 0.010 0.000 0.756 76 E HN 0.342 nan 8.360 nan 0.000 0.491 77 I N 0.896 121.256 120.570 -0.350 0.000 2.179 77 I HA -0.287 3.849 4.170 -0.057 0.000 0.242 77 I C 2.302 178.122 176.117 -0.495 0.000 1.088 77 I CA 1.066 61.934 61.300 -0.719 0.000 1.357 77 I CB -0.223 37.196 38.000 -0.969 0.000 1.051 77 I HN 0.127 nan 8.210 nan 0.000 0.409 78 L N 0.459 121.465 121.223 -0.362 0.000 2.141 78 L HA -0.173 4.132 4.340 -0.057 0.000 0.209 78 L C 2.223 178.977 176.870 -0.193 0.000 1.094 78 L CA 1.004 55.673 54.840 -0.286 0.000 0.763 78 L CB -0.759 41.161 42.059 -0.231 0.000 0.908 78 L HN 0.349 nan 8.230 nan 0.000 0.437 79 N N -0.329 118.295 118.700 -0.126 0.000 2.142 79 N HA -0.219 4.487 4.740 -0.057 0.000 0.186 79 N C 1.762 177.263 175.510 -0.016 0.000 1.023 79 N CA 1.218 54.233 53.050 -0.059 0.000 0.852 79 N CB -0.442 38.031 38.487 -0.023 0.000 0.998 79 N HN 0.311 nan 8.380 nan 0.000 0.424 80 Y N 1.582 121.833 120.300 -0.082 0.000 2.181 80 Y HA -0.064 4.454 4.550 -0.054 0.000 0.288 80 Y C 2.189 178.069 175.900 -0.032 0.000 1.146 80 Y CA 1.295 59.411 58.100 0.026 0.000 1.164 80 Y CB -0.269 38.310 38.460 0.198 0.000 0.982 80 Y HN -0.049 nan 8.280 nan 0.000 0.515 81 I N -0.306 120.203 120.570 -0.103 0.000 2.286 81 I HA -0.373 3.762 4.170 -0.057 0.000 0.248 81 I C 2.385 178.222 176.117 -0.467 0.000 1.115 81 I CA 1.583 62.464 61.300 -0.697 0.000 1.392 81 I CB -0.328 37.155 38.000 -0.861 0.000 1.065 81 I HN 0.318 nan 8.210 nan 0.000 0.418 82 M N 0.135 119.592 119.600 -0.238 0.000 2.319 82 M HA -0.068 4.378 4.480 -0.057 0.000 0.265 82 M C 1.409 177.664 176.300 -0.075 0.000 1.068 82 M CA 0.573 55.799 55.300 -0.123 0.000 1.118 82 M CB -0.280 32.264 32.600 -0.094 0.000 1.395 82 M HN 0.325 nan 8.290 nan 0.000 0.435 83 S N 0.625 116.261 115.700 -0.107 0.000 2.600 83 S HA 0.082 4.518 4.470 -0.057 0.000 0.265 83 S C 0.593 175.152 174.600 -0.069 0.000 1.325 83 S CA -0.543 57.593 58.200 -0.106 0.000 1.002 83 S CB 0.518 63.611 63.200 -0.178 0.000 0.921 83 S HN 0.285 nan 8.310 nan 0.000 0.554 84 N N 0.851 119.515 118.700 -0.060 0.000 2.383 84 N HA 0.084 4.790 4.740 -0.057 0.000 0.192 84 N C 0.882 176.360 175.510 -0.053 0.000 1.141 84 N CA 0.268 53.303 53.050 -0.025 0.000 0.851 84 N CB 0.098 38.575 38.487 -0.018 0.000 0.976 84 N HN 0.606 nan 8.380 nan 0.000 0.465 85 S N -0.226 115.391 115.700 -0.139 0.000 2.593 85 S HA 0.120 4.556 4.470 -0.057 0.000 0.217 85 S C 0.074 174.595 174.600 -0.130 0.000 0.966 85 S CA -0.420 57.680 58.200 -0.166 0.000 0.914 85 S CB -0.199 62.847 63.200 -0.258 0.000 0.776 85 S HN 0.250 nan 8.310 nan 0.000 0.523 86 F N 3.104 122.909 119.950 -0.242 0.000 2.408 86 F HA 0.514 5.006 4.527 -0.058 0.000 0.344 86 F C -0.012 175.783 175.800 -0.008 0.000 1.112 86 F CA -1.343 56.608 58.000 -0.082 0.000 1.096 86 F CB 0.585 39.556 39.000 -0.049 0.000 1.129 86 F HN -0.050 nan 8.300 nan 0.000 0.486 87 N N 4.945 123.234 118.700 -0.685 0.000 2.431 87 N HA -0.012 4.694 4.740 -0.057 0.000 0.265 87 N C 0.629 175.660 175.510 -0.799 0.000 1.184 87 N CA 0.190 52.895 53.050 -0.575 0.000 0.943 87 N CB 0.470 38.709 38.487 -0.414 0.000 1.080 87 N HN 0.640 nan 8.380 nan 0.000 0.477 88 D N 2.971 123.187 120.400 -0.306 0.000 2.263 88 D HA -0.144 4.462 4.640 -0.057 0.000 0.208 88 D C 0.824 177.080 176.300 -0.073 0.000 0.971 88 D CA 1.162 55.117 54.000 -0.076 0.000 0.867 88 D CB 0.355 41.164 40.800 0.015 0.000 0.929 88 D HN 0.716 nan 8.370 nan 0.000 0.492 89 E N 0.056 120.171 120.200 -0.141 0.000 2.208 89 E HA -0.037 4.279 4.350 -0.057 0.000 0.193 89 E C 0.408 176.972 176.600 -0.061 0.000 0.988 89 E CA 0.420 56.767 56.400 -0.087 0.000 0.828 89 E CB 0.017 29.661 29.700 -0.093 0.000 0.763 89 E HN 0.057 nan 8.360 nan 0.000 0.478 90 T N 2.277 116.756 114.554 -0.126 0.000 2.792 90 T HA -0.038 4.278 4.350 -0.057 0.000 0.286 90 T C 0.956 175.817 174.700 0.269 0.000 0.970 90 T CA 0.534 62.649 62.100 0.024 0.000 1.187 90 T CB 0.378 69.194 68.868 -0.087 0.000 0.915 90 T HN 0.297 nan 8.240 nan 0.000 0.529 91 K N 1.405 121.926 120.400 0.202 0.000 2.402 91 K HA 0.333 4.619 4.320 -0.057 0.000 0.203 91 K C -0.158 176.601 176.600 0.264 0.000 1.077 91 K CA -0.249 56.129 56.287 0.152 0.000 1.051 91 K CB 0.708 33.199 32.500 -0.014 0.000 0.907 91 K HN 0.354 nan 8.250 nan 0.000 0.554 92 V N 3.104 123.185 119.914 0.279 0.000 2.487 92 V HA 0.382 4.468 4.120 -0.057 0.000 0.298 92 V C -0.745 175.503 176.094 0.256 0.000 1.028 92 V CA -0.913 61.511 62.300 0.207 0.000 0.860 92 V CB 1.746 33.649 31.823 0.134 0.000 0.991 92 V HN 0.143 nan 8.190 nan 0.000 0.427 93 I N 4.052 124.726 120.570 0.172 0.000 2.362 93 I HA 0.535 4.671 4.170 -0.057 0.000 0.289 93 I C 0.754 176.942 176.117 0.118 0.000 0.994 93 I CA -0.076 61.322 61.300 0.164 0.000 1.158 93 I CB 1.381 39.410 38.000 0.048 0.000 1.315 93 I HN 0.704 nan 8.210 nan 0.000 0.451 94 G N 6.939 115.828 108.800 0.149 0.000 2.367 94 G HA2 0.750 4.675 3.960 -0.057 0.000 0.314 94 G HA3 0.750 4.675 3.960 -0.057 0.000 0.314 94 G C -0.607 174.384 174.900 0.152 0.000 1.130 94 G CA -0.404 44.755 45.100 0.098 0.000 0.864 94 G HN 0.516 nan 8.290 nan 0.000 0.486 95 I N 1.468 122.109 120.570 0.117 0.000 2.500 95 I HA 0.230 4.366 4.170 -0.057 0.000 0.286 95 I C -1.180 175.015 176.117 0.129 0.000 1.063 95 I CA -0.742 60.653 61.300 0.158 0.000 1.062 95 I CB 2.234 40.299 38.000 0.109 0.000 1.223 95 I HN 0.350 nan 8.210 nan 0.000 0.435 96 D N 4.979 125.456 120.400 0.129 0.000 2.268 96 D HA 0.265 4.871 4.640 -0.057 0.000 0.249 96 D C 0.197 176.532 176.300 0.058 0.000 1.008 96 D CA 0.288 54.327 54.000 0.065 0.000 0.939 96 D CB 1.111 41.933 40.800 0.036 0.000 1.170 96 D HN 0.424 nan 8.370 nan 0.000 0.468 97 E N 0.696 120.878 120.200 -0.030 0.000 2.328 97 E HA -0.174 4.141 4.350 -0.057 0.000 0.233 97 E C 1.019 177.512 176.600 -0.178 0.000 1.219 97 E CA 0.221 56.537 56.400 -0.141 0.000 0.717 97 E CB -1.625 28.069 29.700 -0.010 0.000 1.210 97 E HN 0.314 nan 8.360 nan 0.000 0.381 98 V N 1.120 121.000 119.914 -0.056 0.000 2.720 98 V HA -0.288 3.798 4.120 -0.057 0.000 0.256 98 V C 2.678 178.746 176.094 -0.042 0.000 1.082 98 V CA 2.483 64.851 62.300 0.113 0.000 1.101 98 V CB -0.170 31.726 31.823 0.122 0.000 0.693 98 V HN 0.478 nan 8.190 nan 0.000 0.479 99 Q N -1.073 118.493 119.800 -0.390 0.000 2.439 99 Q HA -0.205 4.101 4.340 -0.057 0.000 0.211 99 Q C 1.698 177.405 176.000 -0.488 0.000 0.978 99 Q CA 1.789 57.244 55.803 -0.581 0.000 0.897 99 Q CB -0.688 27.306 28.738 -1.240 0.000 0.956 99 Q HN 0.610 nan 8.270 nan 0.000 0.483 100 F N -0.071 119.711 119.950 -0.281 0.000 2.664 100 F HA 0.276 4.791 4.527 -0.021 0.000 0.296 100 F C 0.816 176.496 175.800 -0.201 0.000 1.125 100 F CA -0.877 56.982 58.000 -0.235 0.000 1.444 100 F CB -0.270 38.545 39.000 -0.309 0.000 1.114 100 F HN -0.130 nan 8.300 nan 0.000 0.576 101 F N 1.197 121.200 119.950 0.088 0.000 2.435 101 F HA 0.151 4.644 4.527 -0.058 0.000 0.316 101 F C 1.073 176.897 175.800 0.040 0.000 1.220 101 F CA -0.957 57.068 58.000 0.041 0.000 1.241 101 F CB 0.270 39.261 39.000 -0.015 0.000 1.234 101 F HN -0.050 nan 8.300 nan 0.000 0.569 102 D N -0.640 119.917 120.400 0.262 0.000 2.506 102 D HA 0.084 4.690 4.640 -0.057 0.000 0.272 102 D C 0.251 176.609 176.300 0.097 0.000 1.214 102 D CA -0.463 53.625 54.000 0.147 0.000 1.067 102 D CB 0.083 40.947 40.800 0.106 0.000 1.117 102 D HN 0.332 nan 8.370 nan 0.000 0.578 103 D N -1.299 119.137 120.400 0.060 0.000 2.354 103 D HA -0.086 4.520 4.640 -0.057 0.000 0.216 103 D C 1.685 177.977 176.300 -0.014 0.000 0.970 103 D CA 0.567 54.585 54.000 0.029 0.000 0.905 103 D CB -0.006 40.815 40.800 0.035 0.000 0.903 103 D HN 0.317 nan 8.370 nan 0.000 0.508 104 R N -0.215 120.271 120.500 -0.024 0.000 2.237 104 R HA -0.043 4.263 4.340 -0.057 0.000 0.219 104 R C 1.960 178.167 176.300 -0.156 0.000 1.080 104 R CA 0.183 56.237 56.100 -0.076 0.000 0.995 104 R CB -0.110 30.155 30.300 -0.059 0.000 0.875 104 R HN 0.187 nan 8.270 nan 0.000 0.462 105 I N 0.464 120.924 120.570 -0.183 0.000 2.454 105 I HA -0.270 3.865 4.170 -0.057 0.000 0.254 105 I C 1.813 177.777 176.117 -0.254 0.000 1.156 105 I CA 1.148 62.261 61.300 -0.312 0.000 1.433 105 I CB -0.084 37.693 38.000 -0.372 0.000 1.082 105 I HN 0.147 nan 8.210 nan 0.000 0.432 106 C N 0.071 119.262 119.300 -0.181 0.000 2.432 106 C HA -0.164 4.262 4.460 -0.057 0.000 0.277 106 C C 2.691 177.489 174.990 -0.319 0.000 1.249 106 C CA 1.225 60.119 59.018 -0.206 0.000 1.725 106 C CB -1.117 26.568 27.740 -0.091 0.000 2.028 106 C HN 0.594 nan 8.230 nan 0.000 0.477 107 E N 0.745 120.787 120.200 -0.262 0.000 2.051 107 E HA -0.187 4.128 4.350 -0.057 0.000 0.192 107 E C 2.046 178.505 176.600 -0.235 0.000 0.991 107 E CA 1.584 57.834 56.400 -0.250 0.000 0.799 107 E CB -0.004 29.590 29.700 -0.177 0.000 0.748 107 E HN 0.411 nan 8.360 nan 0.000 0.449 108 V N 1.292 121.061 119.914 -0.242 0.000 2.287 108 V HA -0.321 3.765 4.120 -0.057 0.000 0.248 108 V C 2.459 178.397 176.094 -0.260 0.000 1.053 108 V CA 2.005 64.147 62.300 -0.264 0.000 1.027 108 V CB -0.927 30.697 31.823 -0.332 0.000 0.646 108 V HN 0.477 nan 8.190 nan 0.000 0.447 109 A N 0.188 122.852 122.820 -0.260 0.000 1.877 109 A HA -0.222 4.064 4.320 -0.057 0.000 0.216 109 A C 2.092 179.576 177.584 -0.167 0.000 1.186 109 A CA 1.968 53.878 52.037 -0.212 0.000 0.620 109 A CB -0.695 18.188 19.000 -0.196 0.000 0.822 109 A HN 0.580 nan 8.150 nan 0.000 0.443 110 N N 0.191 118.765 118.700 -0.211 0.000 2.166 110 N HA -0.118 4.588 4.740 -0.057 0.000 0.186 110 N C 1.576 177.017 175.510 -0.115 0.000 1.019 110 N CA 1.330 54.272 53.050 -0.181 0.000 0.856 110 N CB -0.349 37.950 38.487 -0.313 0.000 0.993 110 N HN 0.363 nan 8.380 nan 0.000 0.426 111 I N 1.350 121.841 120.570 -0.131 0.000 2.179 111 I HA -0.182 3.954 4.170 -0.057 0.000 0.242 111 I C 2.275 178.375 176.117 -0.027 0.000 1.088 111 I CA 0.745 61.994 61.300 -0.085 0.000 1.357 111 I CB -1.136 36.797 38.000 -0.112 0.000 1.051 111 I HN 0.089 nan 8.210 nan 0.000 0.409 112 L N 0.609 121.798 121.223 -0.056 0.000 1.994 112 L HA -0.194 4.112 4.340 -0.057 0.000 0.208 112 L C 2.837 179.809 176.870 0.170 0.000 1.071 112 L CA 1.547 56.415 54.840 0.046 0.000 0.745 112 L CB -0.851 41.103 42.059 -0.174 0.000 0.892 112 L HN 0.179 nan 8.230 nan 0.000 0.431 113 A N -0.001 122.854 122.820 0.057 0.000 1.892 113 A HA -0.268 4.017 4.320 -0.057 0.000 0.218 113 A C 2.163 179.789 177.584 0.069 0.000 1.188 113 A CA 2.064 54.138 52.037 0.062 0.000 0.631 113 A CB -0.591 18.442 19.000 0.055 0.000 0.822 113 A HN 0.496 nan 8.150 nan 0.000 0.447 114 E N -0.541 119.686 120.200 0.046 0.000 2.204 114 E HA -0.147 4.168 4.350 -0.057 0.000 0.194 114 E C 0.694 177.317 176.600 0.038 0.000 0.989 114 E CA 1.184 57.606 56.400 0.036 0.000 0.824 114 E CB -0.178 29.529 29.700 0.011 0.000 0.756 114 E HN 0.740 nan 8.360 nan 0.000 0.477 115 N N -1.051 117.688 118.700 0.066 0.000 2.279 115 N HA 0.138 4.844 4.740 -0.057 0.000 0.226 115 N C 0.329 175.813 175.510 -0.042 0.000 1.126 115 N CA 0.385 53.465 53.050 0.051 0.000 0.846 115 N CB 1.505 40.059 38.487 0.112 0.000 1.050 115 N HN 0.183 nan 8.380 nan 0.000 0.502 116 G N -0.341 108.430 108.800 -0.049 0.000 2.176 116 G HA2 -0.258 3.668 3.960 -0.057 0.000 0.232 116 G HA3 -0.258 3.668 3.960 -0.057 0.000 0.232 116 G C -0.077 174.670 174.900 -0.255 0.000 0.986 116 G CA -0.542 44.459 45.100 -0.164 0.000 0.643 116 G HN 0.208 nan 8.290 nan 0.000 0.522 117 F N 0.487 120.392 119.950 -0.076 0.000 2.382 117 F HA 0.589 5.082 4.527 -0.056 0.000 0.331 117 F C 0.935 176.579 175.800 -0.259 0.000 1.121 117 F CA -0.669 57.261 58.000 -0.116 0.000 1.183 117 F CB 1.569 40.527 39.000 -0.069 0.000 1.207 117 F HN -0.047 nan 8.300 nan 0.000 0.555 118 V N 3.619 123.430 119.914 -0.171 0.000 2.383 118 V HA 0.334 4.419 4.120 -0.057 0.000 0.275 118 V C -0.421 175.545 176.094 -0.213 0.000 1.036 118 V CA -0.693 61.292 62.300 -0.524 0.000 0.889 118 V CB 1.259 32.578 31.823 -0.840 0.000 0.985 118 V HN 0.463 nan 8.190 nan 0.000 0.459 119 V N 6.861 126.659 119.914 -0.194 0.000 2.357 119 V HA 0.497 4.583 4.120 -0.057 0.000 0.284 119 V C -0.160 175.920 176.094 -0.024 0.000 1.018 119 V CA -0.389 61.868 62.300 -0.072 0.000 0.841 119 V CB 1.414 33.198 31.823 -0.066 0.000 0.991 119 V HN 0.669 nan 8.190 nan 0.000 0.437 120 I N 6.339 126.914 120.570 0.007 0.000 2.354 120 I HA 0.511 4.647 4.170 -0.057 0.000 0.286 120 I C -0.479 175.678 176.117 0.066 0.000 1.007 120 I CA -0.193 61.136 61.300 0.049 0.000 1.167 120 I CB 1.239 39.255 38.000 0.027 0.000 1.320 120 I HN 0.434 nan 8.210 nan 0.000 0.458 121 I N 4.602 125.244 120.570 0.121 0.000 2.493 121 I HA 0.415 4.551 4.170 -0.057 0.000 0.298 121 I C -0.002 176.234 176.117 0.198 0.000 0.998 121 I CA -0.454 60.944 61.300 0.163 0.000 1.137 121 I CB 2.127 40.224 38.000 0.162 0.000 1.310 121 I HN 0.466 nan 8.210 nan 0.000 0.445 122 S N 3.369 119.141 115.700 0.120 0.000 2.532 122 S HA 0.923 5.359 4.470 -0.057 0.000 0.299 122 S C -0.606 174.001 174.600 0.012 0.000 1.105 122 S CA -0.398 57.802 58.200 0.000 0.000 1.018 122 S CB 1.647 64.822 63.200 -0.043 0.000 1.021 122 S HN 0.970 nan 8.310 nan 0.000 0.483 123 G N 2.739 111.492 108.800 -0.079 0.000 2.547 123 G HA2 0.415 4.340 3.960 -0.057 0.000 0.291 123 G HA3 0.415 4.340 3.960 -0.057 0.000 0.291 123 G C -1.780 173.010 174.900 -0.185 0.000 1.471 123 G CA -0.907 44.120 45.100 -0.121 0.000 0.798 123 G HN 0.776 nan 8.290 nan 0.000 0.504 124 L N 1.488 122.559 121.223 -0.253 0.000 2.455 124 L HA 0.171 4.477 4.340 -0.057 0.000 0.272 124 L C 1.420 178.296 176.870 0.011 0.000 1.174 124 L CA -0.553 54.199 54.840 -0.146 0.000 0.869 124 L CB 0.927 42.897 42.059 -0.147 0.000 1.130 124 L HN 0.861 nan 8.230 nan 0.000 0.474 125 D N 2.012 122.458 120.400 0.078 0.000 2.213 125 D HA -0.059 4.547 4.640 -0.057 0.000 0.205 125 D C 0.125 176.545 176.300 0.199 0.000 0.961 125 D CA 0.934 55.073 54.000 0.231 0.000 0.853 125 D CB 0.321 41.323 40.800 0.337 0.000 0.967 125 D HN 0.392 nan 8.370 nan 0.000 0.496 126 K N 0.524 120.998 120.400 0.123 0.000 2.375 126 K HA 0.318 4.603 4.320 -0.057 0.000 0.249 126 K C -0.435 176.226 176.600 0.102 0.000 0.942 126 K CA -0.912 55.406 56.287 0.051 0.000 0.806 126 K CB 1.762 34.188 32.500 -0.123 0.000 1.227 126 K HN 0.009 nan 8.250 nan 0.000 0.430 127 N N 0.741 119.360 118.700 -0.136 0.000 2.366 127 N HA 0.036 4.742 4.740 -0.057 0.000 0.277 127 N C 0.847 176.313 175.510 -0.073 0.000 1.275 127 N CA -0.515 52.324 53.050 -0.353 0.000 0.964 127 N CB -0.089 37.879 38.487 -0.865 0.000 1.167 127 N HN 0.647 nan 8.380 nan 0.000 0.568 128 F N -1.729 118.222 119.950 0.002 0.000 2.307 128 F HA 0.084 4.553 4.527 -0.098 0.000 0.301 128 F C 1.156 177.115 175.800 0.264 0.000 1.076 128 F CA 0.812 58.939 58.000 0.212 0.000 1.383 128 F CB -0.347 38.801 39.000 0.247 0.000 1.055 128 F HN 0.306 nan 8.300 nan 0.000 0.526 129 K N 0.685 120.684 120.400 -0.669 0.000 2.418 129 K HA 0.262 4.548 4.320 -0.057 0.000 0.195 129 K C 1.633 178.280 176.600 0.078 0.000 1.035 129 K CA 0.629 56.663 56.287 -0.422 0.000 1.003 129 K CB -0.201 31.846 32.500 -0.756 0.000 0.793 129 K HN 0.530 nan 8.250 nan 0.000 0.494 130 G N 2.034 110.854 108.800 0.033 0.000 2.157 130 G HA2 -0.261 3.665 3.960 -0.057 0.000 0.248 130 G HA3 -0.261 3.665 3.960 -0.057 0.000 0.248 130 G C -0.274 174.593 174.900 -0.055 0.000 0.979 130 G CA 0.050 45.143 45.100 -0.011 0.000 0.650 130 G HN 0.393 nan 8.290 nan 0.000 0.529 131 E N 0.813 120.958 120.200 -0.092 0.000 2.250 131 E HA 0.428 4.744 4.350 -0.057 0.000 0.269 131 E C -2.519 174.045 176.600 -0.060 0.000 1.018 131 E CA -2.221 54.135 56.400 -0.073 0.000 0.873 131 E CB 1.026 30.669 29.700 -0.095 0.000 1.134 131 E HN 0.059 nan 8.360 nan 0.000 0.403 132 P HA -0.097 nan 4.420 nan 0.000 0.262 132 P C -0.978 176.382 177.300 0.101 0.000 1.182 132 P CA 0.641 63.786 63.100 0.075 0.000 0.761 132 P CB 0.061 31.809 31.700 0.082 0.000 0.795 133 F N 3.999 123.957 119.950 0.014 0.000 2.439 133 F HA 0.313 4.708 4.527 -0.220 0.000 0.356 133 F C 1.532 177.332 175.800 0.001 0.000 1.161 133 F CA 0.410 58.403 58.000 -0.011 0.000 1.151 133 F CB -0.222 38.747 39.000 -0.052 0.000 1.222 133 F HN 0.642 nan 8.300 nan 0.000 0.558 134 G N 6.366 115.395 108.800 0.382 0.000 2.622 134 G HA2 -0.359 3.566 3.960 -0.057 0.000 0.307 134 G HA3 -0.359 3.566 3.960 -0.057 0.000 0.307 134 G C -1.653 173.339 174.900 0.153 0.000 1.226 134 G CA 0.129 45.382 45.100 0.255 0.000 0.997 134 G HN 0.540 nan 8.290 nan 0.000 0.551 135 P HA 0.150 nan 4.420 nan 0.000 0.245 135 P C 1.965 179.284 177.300 0.031 0.000 1.206 135 P CA 1.169 64.309 63.100 0.067 0.000 0.781 135 P CB -0.168 31.565 31.700 0.054 0.000 0.994 136 I N -1.632 118.961 120.570 0.038 0.000 2.454 136 I HA -0.107 4.029 4.170 -0.057 0.000 0.254 136 I C 2.253 178.424 176.117 0.090 0.000 1.156 136 I CA 1.329 62.608 61.300 -0.035 0.000 1.433 136 I CB -1.851 36.189 38.000 0.065 0.000 1.082 136 I HN -0.155 nan 8.210 nan 0.000 0.432 137 A N 1.381 124.319 122.820 0.197 0.000 1.865 137 A HA -0.251 4.035 4.320 -0.057 0.000 0.217 137 A C 2.311 179.988 177.584 0.154 0.000 1.191 137 A CA 2.356 54.542 52.037 0.247 0.000 0.623 137 A CB -0.752 18.321 19.000 0.122 0.000 0.826 137 A HN 0.453 nan 8.150 nan 0.000 0.444 138 K N -0.166 120.269 120.400 0.058 0.000 2.057 138 K HA -0.003 4.282 4.320 -0.057 0.000 0.207 138 K C 1.813 178.393 176.600 -0.033 0.000 1.049 138 K CA 1.244 57.526 56.287 -0.008 0.000 0.931 138 K CB -0.471 32.083 32.500 0.091 0.000 0.714 138 K HN 0.479 nan 8.250 nan 0.000 0.440 139 L N -0.414 120.775 121.223 -0.058 0.000 2.043 139 L HA -0.223 4.083 4.340 -0.057 0.000 0.212 139 L C 2.067 178.769 176.870 -0.280 0.000 1.075 139 L CA 1.198 55.899 54.840 -0.231 0.000 0.752 139 L CB -0.432 41.249 42.059 -0.630 0.000 0.891 139 L HN 0.117 nan 8.230 nan 0.000 0.432 140 F N 0.554 120.359 119.950 -0.242 0.000 2.115 140 F HA -0.332 4.152 4.527 -0.072 0.000 0.300 140 F C 2.939 178.697 175.800 -0.070 0.000 1.092 140 F CA 2.178 60.145 58.000 -0.054 0.000 1.245 140 F CB -1.052 37.964 39.000 0.027 0.000 0.995 140 F HN 0.269 nan 8.300 nan 0.000 0.481 141 T N -2.682 111.883 114.554 0.019 0.000 2.777 141 T HA -0.247 4.069 4.350 -0.057 0.000 0.266 141 T C 1.794 176.395 174.700 -0.167 0.000 1.040 141 T CA 1.478 63.483 62.100 -0.159 0.000 1.141 141 T CB -1.023 67.609 68.868 -0.394 0.000 0.868 141 T HN 0.245 nan 8.240 nan 0.000 0.444 142 Y N 2.491 122.797 120.300 0.010 0.000 2.509 142 Y HA 0.533 5.048 4.550 -0.060 0.000 0.293 142 Y C 1.843 177.752 175.900 0.015 0.000 1.133 142 Y CA -0.696 57.402 58.100 -0.004 0.000 1.283 142 Y CB -0.889 37.544 38.460 -0.045 0.000 1.001 142 Y HN 0.375 nan 8.280 nan 0.000 0.555 143 A N 0.493 123.395 122.820 0.137 0.000 2.450 143 A HA 0.114 4.400 4.320 -0.057 0.000 0.255 143 A C 0.611 178.292 177.584 0.162 0.000 1.096 143 A CA -0.217 51.907 52.037 0.145 0.000 0.778 143 A CB 0.041 19.128 19.000 0.145 0.000 1.031 143 A HN 0.360 nan 8.150 nan 0.000 0.494 144 D N 0.594 121.105 120.400 0.185 0.000 2.123 144 D HA -0.001 4.604 4.640 -0.057 0.000 0.200 144 D C 0.778 177.139 176.300 0.101 0.000 0.976 144 D CA 1.584 55.666 54.000 0.137 0.000 0.831 144 D CB 0.198 41.089 40.800 0.151 0.000 0.974 144 D HN 0.587 nan 8.370 nan 0.000 0.469 145 K N 0.509 120.994 120.400 0.141 0.000 2.426 145 K HA 0.501 4.787 4.320 -0.057 0.000 0.254 145 K C -1.555 175.142 176.600 0.161 0.000 0.936 145 K CA -0.478 55.876 56.287 0.111 0.000 0.801 145 K CB 1.159 33.706 32.500 0.079 0.000 1.139 145 K HN -0.092 nan 8.250 nan 0.000 0.424 146 I N 2.923 123.580 120.570 0.146 0.000 2.436 146 I HA 0.240 4.375 4.170 -0.057 0.000 0.289 146 I C -0.691 175.479 176.117 0.088 0.000 1.010 146 I CA -0.666 60.737 61.300 0.173 0.000 1.098 146 I CB 2.397 40.570 38.000 0.288 0.000 1.266 146 I HN 0.536 nan 8.210 nan 0.000 0.434 147 T N 5.384 119.946 114.554 0.013 0.000 2.864 147 T HA 0.245 4.561 4.350 -0.057 0.000 0.310 147 T C -0.320 174.342 174.700 -0.064 0.000 1.040 147 T CA -0.678 61.412 62.100 -0.017 0.000 0.977 147 T CB 0.748 69.598 68.868 -0.030 0.000 0.976 147 T HN 0.413 nan 8.240 nan 0.000 0.459 148 K N 4.919 125.317 120.400 -0.004 0.000 2.267 148 K HA 0.433 4.719 4.320 -0.057 0.000 0.282 148 K C -0.457 176.133 176.600 -0.016 0.000 1.078 148 K CA -0.536 55.747 56.287 -0.007 0.000 0.903 148 K CB 0.327 32.862 32.500 0.058 0.000 1.111 148 K HN 0.536 nan 8.250 nan 0.000 0.475 149 L N 3.306 124.504 121.223 -0.042 0.000 2.399 149 L HA 0.348 4.653 4.340 -0.057 0.000 0.266 149 L C 0.578 177.449 176.870 0.002 0.000 1.114 149 L CA -0.706 54.121 54.840 -0.021 0.000 0.804 149 L CB 1.530 43.567 42.059 -0.036 0.000 1.146 149 L HN 0.716 nan 8.230 nan 0.000 0.451 150 T N -0.797 113.770 114.554 0.022 0.000 2.888 150 T HA 0.776 5.091 4.350 -0.057 0.000 0.284 150 T C -0.117 174.619 174.700 0.061 0.000 1.017 150 T CA -0.751 61.376 62.100 0.045 0.000 1.022 150 T CB 2.103 71.001 68.868 0.051 0.000 1.013 150 T HN 0.670 nan 8.240 nan 0.000 0.465 151 A N 2.363 125.236 122.820 0.089 0.000 2.378 151 A HA 0.813 5.099 4.320 -0.057 0.000 0.293 151 A C -0.194 177.453 177.584 0.106 0.000 1.250 151 A CA -1.043 51.064 52.037 0.117 0.000 0.915 151 A CB 0.414 19.522 19.000 0.181 0.000 1.402 151 A HN 0.814 nan 8.150 nan 0.000 0.502 152 I N 0.303 120.936 120.570 0.103 0.000 2.354 152 I HA 0.215 4.351 4.170 -0.057 0.000 0.292 152 I C 0.257 176.428 176.117 0.089 0.000 0.989 152 I CA -0.396 60.953 61.300 0.083 0.000 1.188 152 I CB 0.653 38.685 38.000 0.055 0.000 1.342 152 I HN 0.642 nan 8.210 nan 0.000 0.457 153 C N 6.227 125.589 119.300 0.104 0.000 2.590 153 C HA -0.013 4.413 4.460 -0.057 0.000 0.411 153 C C 2.047 177.073 174.990 0.059 0.000 1.420 153 C CA 0.080 59.169 59.018 0.118 0.000 1.643 153 C CB -0.928 26.915 27.740 0.172 0.000 2.528 153 C HN 0.899 nan 8.230 nan 0.000 0.606 154 N N 2.388 121.110 118.700 0.038 0.000 2.453 154 N HA -0.067 4.639 4.740 -0.057 0.000 0.183 154 N C 1.659 177.136 175.510 -0.055 0.000 1.041 154 N CA 1.558 54.597 53.050 -0.019 0.000 0.900 154 N CB 0.123 38.595 38.487 -0.025 0.000 0.961 154 N HN 0.859 nan 8.380 nan 0.000 0.443 155 E N -1.659 118.482 120.200 -0.098 0.000 2.244 155 E HA 0.062 4.377 4.350 -0.057 0.000 0.196 155 E C 1.359 177.859 176.600 -0.167 0.000 0.939 155 E CA 0.901 57.153 56.400 -0.246 0.000 0.884 155 E CB 0.292 29.599 29.700 -0.656 0.000 0.850 155 E HN 0.594 nan 8.360 nan 0.000 0.481 156 C N -2.250 117.034 119.300 -0.027 0.000 3.724 156 C HA 0.632 5.057 4.460 -0.057 0.000 0.327 156 C C 1.659 176.699 174.990 0.083 0.000 1.490 156 C CA 0.262 59.334 59.018 0.090 0.000 1.825 156 C CB 0.331 28.240 27.740 0.281 0.000 2.613 156 C HN 0.483 nan 8.230 nan 0.000 0.692 157 G N 1.436 110.279 108.800 0.071 0.000 2.179 157 G HA2 0.069 3.995 3.960 -0.057 0.000 0.260 157 G HA3 0.069 3.995 3.960 -0.057 0.000 0.260 157 G C 0.452 175.396 174.900 0.073 0.000 0.977 157 G CA 0.435 45.571 45.100 0.060 0.000 0.641 157 G HN 1.596 nan 8.290 nan 0.000 0.533 158 A N 0.012 122.890 122.820 0.098 0.000 2.346 158 A HA 0.563 4.849 4.320 -0.057 0.000 0.255 158 A C 0.609 178.249 177.584 0.094 0.000 1.113 158 A CA 0.268 52.361 52.037 0.092 0.000 0.798 158 A CB 0.179 19.241 19.000 0.104 0.000 1.073 158 A HN 0.540 nan 8.150 nan 0.000 0.502 159 E N -0.048 120.201 120.200 0.082 0.000 2.480 159 E HA 0.282 4.597 4.350 -0.057 0.000 0.258 159 E C 0.042 176.709 176.600 0.112 0.000 0.984 159 E CA 0.316 56.766 56.400 0.084 0.000 0.930 159 E CB 0.429 30.169 29.700 0.068 0.000 0.936 159 E HN 0.654 nan 8.360 nan 0.000 0.466 160 A N 2.713 125.606 122.820 0.122 0.000 2.290 160 A HA 0.329 4.615 4.320 -0.057 0.000 0.310 160 A C 0.784 178.460 177.584 0.152 0.000 1.202 160 A CA -0.519 51.613 52.037 0.158 0.000 0.837 160 A CB 0.680 19.782 19.000 0.171 0.000 1.139 160 A HN 0.705 nan 8.150 nan 0.000 0.509 161 T N -1.043 113.635 114.554 0.206 0.000 2.975 161 T HA 0.304 4.620 4.350 -0.057 0.000 0.261 161 T C 0.240 174.975 174.700 0.058 0.000 0.984 161 T CA 0.393 62.585 62.100 0.154 0.000 0.911 161 T CB -0.222 68.768 68.868 0.203 0.000 1.127 161 T HN 0.648 nan 8.240 nan 0.000 0.514 162 H N 0.764 119.845 119.070 0.018 0.000 2.679 162 H HA 0.762 5.288 4.556 -0.050 0.000 0.367 162 H C -0.827 174.545 175.328 0.074 0.000 1.162 162 H CA -0.665 55.346 56.048 -0.063 0.000 1.181 162 H CB 1.983 31.584 29.762 -0.269 0.000 1.693 162 H HN 0.022 nan 8.280 nan 0.000 0.538 163 S N 1.702 117.517 115.700 0.193 0.000 2.462 163 S HA 0.389 4.825 4.470 -0.057 0.000 0.294 163 S C -0.815 174.091 174.600 0.510 0.000 1.144 163 S CA -0.641 57.753 58.200 0.324 0.000 1.088 163 S CB 0.712 64.044 63.200 0.220 0.000 1.009 163 S HN 0.364 nan 8.310 nan 0.000 0.484 164 L N 3.804 125.362 121.223 0.559 0.000 2.313 164 L HA 0.560 4.865 4.340 -0.057 0.000 0.283 164 L C -0.121 177.023 176.870 0.455 0.000 1.013 164 L CA -0.407 54.762 54.840 0.547 0.000 0.816 164 L CB 1.117 43.442 42.059 0.443 0.000 1.236 164 L HN 0.591 nan 8.230 nan 0.000 0.419 165 R N 4.254 124.969 120.500 0.360 0.000 2.368 165 R HA 0.579 4.885 4.340 -0.057 0.000 0.302 165 R C -1.159 175.130 176.300 -0.018 0.000 1.002 165 R CA -0.627 55.486 56.100 0.021 0.000 0.929 165 R CB 0.920 31.097 30.300 -0.205 0.000 1.073 165 R HN 0.669 nan 8.270 nan 0.000 0.464 166 K N 4.184 124.534 120.400 -0.083 0.000 2.468 166 K HA 0.335 4.621 4.320 -0.057 0.000 0.252 166 K C 0.146 176.725 176.600 -0.035 0.000 0.932 166 K CA -0.782 55.452 56.287 -0.088 0.000 0.794 166 K CB 1.852 34.271 32.500 -0.135 0.000 1.241 166 K HN 0.371 nan 8.250 nan 0.000 0.428 167 I N 0.541 121.091 120.570 -0.034 0.000 3.039 167 I HA 0.061 4.196 4.170 -0.057 0.000 0.270 167 I C 0.176 176.313 176.117 0.033 0.000 1.150 167 I CA 0.915 62.229 61.300 0.024 0.000 1.448 167 I CB 0.061 38.034 38.000 -0.044 0.000 1.197 167 I HN 0.656 nan 8.210 nan 0.000 0.450 168 D N -0.329 120.066 120.400 -0.008 0.000 3.078 168 D HA 0.424 5.030 4.640 -0.057 0.000 0.363 168 D C 0.963 177.245 176.300 -0.031 0.000 1.391 168 D CA 0.687 54.681 54.000 -0.011 0.000 0.754 168 D CB 0.376 41.174 40.800 -0.004 0.000 1.238 168 D HN 0.337 nan 8.370 nan 0.000 0.500 169 G N 0.832 109.599 108.800 -0.054 0.000 2.284 169 G HA2 -0.296 3.630 3.960 -0.057 0.000 0.247 169 G HA3 -0.296 3.630 3.960 -0.057 0.000 0.247 169 G C 0.614 175.442 174.900 -0.119 0.000 1.012 169 G CA 0.077 45.129 45.100 -0.080 0.000 0.618 169 G HN 0.345 nan 8.290 nan 0.000 0.521 170 K N 1.142 121.496 120.400 -0.076 0.000 2.249 170 K HA 0.417 4.703 4.320 -0.057 0.000 0.280 170 K C 0.256 176.810 176.600 -0.077 0.000 1.033 170 K CA -0.560 55.700 56.287 -0.044 0.000 0.946 170 K CB 0.258 32.763 32.500 0.008 0.000 1.005 170 K HN 0.503 nan 8.250 nan 0.000 0.469 171 H N 0.381 119.457 119.070 0.009 0.000 2.852 171 H HA 0.057 4.575 4.556 -0.063 0.000 0.362 171 H C 0.165 175.504 175.328 0.018 0.000 1.122 171 H CA 0.232 56.290 56.048 0.018 0.000 1.419 171 H CB 0.667 30.439 29.762 0.017 0.000 1.401 171 H HN 0.632 nan 8.280 nan 0.000 0.609 172 A N 2.328 125.236 122.820 0.147 0.000 2.440 172 A HA 0.117 4.403 4.320 -0.057 0.000 0.251 172 A C 0.119 177.833 177.584 0.216 0.000 1.089 172 A CA -0.472 51.611 52.037 0.077 0.000 0.779 172 A CB 0.004 18.931 19.000 -0.122 0.000 1.022 172 A HN 0.872 nan 8.150 nan 0.000 0.492 173 D N 0.361 120.863 120.400 0.170 0.000 2.341 173 D HA 0.142 4.748 4.640 -0.057 0.000 0.245 173 D C 0.946 177.443 176.300 0.329 0.000 1.106 173 D CA 0.041 54.164 54.000 0.205 0.000 0.905 173 D CB 0.260 41.139 40.800 0.132 0.000 1.202 173 D HN 0.524 nan 8.370 nan 0.000 0.426 174 Y N 2.885 123.266 120.300 0.136 0.000 2.139 174 Y HA -0.260 4.259 4.550 -0.051 0.000 0.282 174 Y C 1.202 177.167 175.900 0.107 0.000 1.179 174 Y CA 1.966 60.105 58.100 0.065 0.000 1.161 174 Y CB -0.182 38.266 38.460 -0.021 0.000 0.970 174 Y HN 0.534 nan 8.280 nan 0.000 0.511 175 N N 0.153 118.962 118.700 0.181 0.000 2.314 175 N HA -0.009 4.696 4.740 -0.057 0.000 0.200 175 N C -0.643 174.926 175.510 0.098 0.000 1.135 175 N CA -0.108 53.001 53.050 0.098 0.000 0.835 175 N CB 0.068 38.636 38.487 0.135 0.000 0.989 175 N HN 0.239 nan 8.380 nan 0.000 0.478 176 D N 0.882 121.386 120.400 0.173 0.000 2.360 176 D HA 0.025 4.631 4.640 -0.057 0.000 0.242 176 D C -0.065 176.302 176.300 0.111 0.000 1.184 176 D CA 0.214 54.257 54.000 0.071 0.000 0.930 176 D CB 0.503 41.238 40.800 -0.109 0.000 1.161 176 D HN 0.060 nan 8.370 nan 0.000 0.447 177 D N 0.716 121.101 120.400 -0.025 0.000 2.414 177 D HA -0.010 4.596 4.640 -0.057 0.000 0.242 177 D C 1.478 177.831 176.300 0.088 0.000 1.129 177 D CA -0.335 53.673 54.000 0.013 0.000 0.885 177 D CB 0.904 41.682 40.800 -0.037 0.000 1.198 177 D HN 0.122 nan 8.370 nan 0.000 0.437 178 I N 1.066 121.725 120.570 0.147 0.000 2.162 178 I HA -0.125 4.011 4.170 -0.057 0.000 0.238 178 I C 1.162 177.388 176.117 0.183 0.000 1.076 178 I CA 0.815 62.225 61.300 0.184 0.000 1.353 178 I CB -0.607 37.396 38.000 0.005 0.000 1.063 178 I HN 0.110 nan 8.210 nan 0.000 0.408 179 V N 3.159 123.188 119.914 0.192 0.000 2.415 179 V HA 0.103 4.189 4.120 -0.057 0.000 0.267 179 V C 0.352 176.517 176.094 0.119 0.000 1.042 179 V CA -0.147 62.306 62.300 0.255 0.000 1.000 179 V CB 0.150 32.084 31.823 0.185 0.000 1.015 179 V HN 0.328 nan 8.190 nan 0.000 0.478 180 K N 6.121 126.622 120.400 0.168 0.000 2.716 180 K HA 0.391 4.677 4.320 -0.057 0.000 0.249 180 K C -0.931 175.796 176.600 0.212 0.000 1.004 180 K CA -0.680 55.643 56.287 0.060 0.000 0.968 180 K CB 0.864 33.289 32.500 -0.124 0.000 1.214 180 K HN 0.438 nan 8.250 nan 0.000 0.476 181 I N 3.255 123.912 120.570 0.145 0.000 2.556 181 I HA 0.400 4.536 4.170 -0.057 0.000 0.284 181 I C 0.892 177.211 176.117 0.337 0.000 1.114 181 I CA 0.576 61.993 61.300 0.196 0.000 1.418 181 I CB 0.350 38.388 38.000 0.062 0.000 1.394 181 I HN 0.893 nan 8.210 nan 0.000 0.552 182 G N 4.758 113.807 108.800 0.416 0.000 2.316 182 G HA2 0.330 4.255 3.960 -0.057 0.000 0.296 182 G HA3 0.330 4.255 3.960 -0.057 0.000 0.296 182 G C -1.122 174.050 174.900 0.453 0.000 1.399 182 G CA -0.269 45.133 45.100 0.503 0.000 0.833 182 G HN 0.726 nan 8.290 nan 0.000 0.565 183 C N -1.374 118.127 119.300 0.335 0.000 2.920 183 C HA 0.533 4.959 4.460 -0.057 0.000 0.114 183 C C 2.183 177.429 174.990 0.426 0.000 2.675 183 C CA 0.267 59.490 59.018 0.342 0.000 1.955 183 C CB 0.205 28.081 27.740 0.228 0.000 3.024 183 C HN 0.848 nan 8.230 nan 0.000 0.366 184 Q N 0.555 120.553 119.800 0.329 0.000 2.364 184 Q HA -0.139 4.166 4.340 -0.057 0.000 0.209 184 Q C 1.912 177.919 176.000 0.011 0.000 0.977 184 Q CA 1.468 57.388 55.803 0.195 0.000 0.885 184 Q CB -0.166 28.589 28.738 0.028 0.000 0.941 184 Q HN 0.720 nan 8.270 nan 0.000 0.464 185 E N 0.070 120.182 120.200 -0.147 0.000 2.204 185 E HA -0.177 4.139 4.350 -0.057 0.000 0.195 185 E C 0.858 177.145 176.600 -0.521 0.000 0.990 185 E CA 1.251 57.399 56.400 -0.420 0.000 0.821 185 E CB -0.084 29.217 29.700 -0.664 0.000 0.750 185 E HN 0.390 nan 8.360 nan 0.000 0.477 186 F N -1.009 118.914 119.950 -0.044 0.000 2.711 186 F HA 0.309 4.792 4.527 -0.073 0.000 0.296 186 F C 0.332 175.920 175.800 -0.354 0.000 1.096 186 F CA -0.413 57.409 58.000 -0.297 0.000 1.280 186 F CB 0.181 38.849 39.000 -0.553 0.000 1.060 186 F HN -0.194 nan 8.300 nan 0.000 0.608 187 Y N 0.006 120.494 120.300 0.312 0.000 2.485 187 Y HA 0.579 5.199 4.550 0.116 0.000 0.345 187 Y C 0.248 176.391 175.900 0.405 0.000 0.998 187 Y CA -1.578 56.738 58.100 0.360 0.000 1.059 187 Y CB 1.945 40.636 38.460 0.384 0.000 1.234 187 Y HN -0.149 nan 8.280 nan 0.000 0.461 188 S N 0.566 116.601 115.700 0.560 0.000 2.627 188 S HA 0.938 5.374 4.470 -0.057 0.000 0.283 188 S C -1.136 173.740 174.600 0.460 0.000 1.127 188 S CA -1.060 57.362 58.200 0.369 0.000 0.863 188 S CB 1.724 65.014 63.200 0.150 0.000 1.121 188 S HN 0.889 nan 8.310 nan 0.000 0.479 189 A N 0.935 123.971 122.820 0.360 0.000 2.301 189 A HA 0.816 5.101 4.320 -0.057 0.000 0.312 189 A C 0.017 177.748 177.584 0.245 0.000 1.182 189 A CA -0.578 51.662 52.037 0.338 0.000 0.826 189 A CB 0.216 19.417 19.000 0.335 0.000 1.134 189 A HN 1.880 nan 8.150 nan 0.000 0.501 190 V N -0.207 119.870 119.914 0.272 0.000 3.049 190 V HA 0.667 4.752 4.120 -0.057 0.000 0.309 190 V C 0.359 176.600 176.094 0.245 0.000 1.148 190 V CA -0.959 61.496 62.300 0.259 0.000 0.990 190 V CB 0.397 32.401 31.823 0.302 0.000 1.039 190 V HN 1.518 nan 8.190 nan 0.000 0.430 191 C N 2.002 121.439 119.300 0.228 0.000 2.633 191 C HA 0.494 4.919 4.460 -0.057 0.000 0.345 191 C C 2.034 177.054 174.990 0.050 0.000 1.384 191 C CA 0.144 59.264 59.018 0.169 0.000 2.418 191 C CB 0.179 28.017 27.740 0.164 0.000 2.425 191 C HN 1.203 nan 8.230 nan 0.000 0.705 192 R N -0.136 120.339 120.500 -0.042 0.000 2.091 192 R HA -0.199 4.107 4.340 -0.057 0.000 0.238 192 R C 2.259 178.494 176.300 -0.108 0.000 1.136 192 R CA 2.455 58.402 56.100 -0.256 0.000 0.959 192 R CB -0.773 29.478 30.300 -0.082 0.000 0.856 192 R HN 1.001 nan 8.270 nan 0.000 0.437 193 H N -0.630 118.355 119.070 -0.141 0.000 2.421 193 H HA -0.097 4.425 4.556 -0.057 0.000 0.298 193 H C 0.873 176.065 175.328 -0.226 0.000 1.087 193 H CA 2.212 58.135 56.048 -0.208 0.000 1.330 193 H CB -0.046 29.531 29.762 -0.308 0.000 1.388 193 H HN 0.428 nan 8.280 nan 0.000 0.526 194 H N -1.896 117.144 119.070 -0.050 0.000 2.529 194 H HA 0.101 4.620 4.556 -0.061 0.000 0.277 194 H C -0.185 175.157 175.328 0.023 0.000 1.004 194 H CA 0.103 56.116 56.048 -0.058 0.000 1.167 194 H CB 0.107 29.900 29.762 0.051 0.000 1.445 194 H HN 0.331 nan 8.280 nan 0.000 0.554 195 H N 1.309 120.360 119.070 -0.032 0.000 2.640 195 H HA 0.315 4.841 4.556 -0.051 0.000 0.297 195 H C -0.658 174.639 175.328 -0.052 0.000 1.073 195 H CA -0.539 55.498 56.048 -0.018 0.000 1.305 195 H CB 0.185 29.851 29.762 -0.160 0.000 1.404 195 H HN 0.059 nan 8.280 nan 0.000 0.459 196 K N 4.378 124.535 120.400 -0.405 0.000 2.471 196 K HA 0.439 4.725 4.320 -0.057 0.000 0.252 196 K C -1.465 174.909 176.600 -0.377 0.000 0.938 196 K CA -0.955 55.104 56.287 -0.380 0.000 0.796 196 K CB 2.476 34.714 32.500 -0.437 0.000 1.161 196 K HN 0.279 nan 8.250 nan 0.000 0.425 197 V N 4.383 124.162 119.914 -0.225 0.000 2.357 197 V HA 0.251 4.337 4.120 -0.057 0.000 0.281 197 V C -2.345 173.740 176.094 -0.016 0.000 1.015 197 V CA -2.045 60.214 62.300 -0.069 0.000 0.827 197 V CB 1.037 32.871 31.823 0.018 0.000 1.018 197 V HN 0.655 nan 8.190 nan 0.000 0.432 198 P HA 0.164 nan 4.420 nan 0.000 0.266 198 P C 0.461 177.787 177.300 0.044 0.000 1.195 198 P CA 0.332 63.441 63.100 0.016 0.000 0.768 198 P CB 0.216 31.940 31.700 0.040 0.000 0.838 199 N N -0.716 117.986 118.700 0.003 0.000 2.741 199 N HA -0.210 4.496 4.740 -0.057 0.000 0.251 199 N C 0.112 175.509 175.510 -0.189 0.000 1.112 199 N CA 0.676 53.706 53.050 -0.033 0.000 0.750 199 N CB -1.275 37.228 38.487 0.026 0.000 1.119 199 N HN 0.566 nan 8.380 nan 0.000 0.561 200 R N 1.712 122.060 120.500 -0.253 0.000 2.458 200 R HA 0.096 4.401 4.340 -0.057 0.000 0.303 200 R C -2.015 173.884 176.300 -0.667 0.000 1.013 200 R CA -0.476 55.276 56.100 -0.581 0.000 1.026 200 R CB 0.484 30.555 30.300 -0.382 0.000 0.948 200 R HN 0.003 nan 8.270 nan 0.000 0.417 201 P HA 0.147 nan 4.420 nan 0.000 0.284 201 P C -1.529 175.428 177.300 -0.572 0.000 1.258 201 P CA -0.274 62.526 63.100 -0.501 0.000 0.824 201 P CB 0.677 32.140 31.700 -0.395 0.000 1.038 202 Y N 0.294 120.527 120.300 -0.111 0.000 2.335 202 Y HA 0.297 4.815 4.550 -0.054 0.000 0.338 202 Y C 1.377 177.246 175.900 -0.051 0.000 0.977 202 Y CA -0.469 57.590 58.100 -0.068 0.000 1.114 202 Y CB 1.744 40.180 38.460 -0.040 0.000 1.182 202 Y HN 0.114 nan 8.280 nan 0.000 0.463 203 L N 1.382 122.653 121.223 0.080 0.000 2.463 203 L HA 0.140 4.446 4.340 -0.057 0.000 0.219 203 L C -0.045 176.853 176.870 0.047 0.000 1.088 203 L CA 0.160 55.024 54.840 0.041 0.000 0.849 203 L CB -0.092 41.974 42.059 0.011 0.000 1.012 203 L HN 0.528 nan 8.230 nan 0.000 0.468 204 N N 0.136 118.874 118.700 0.063 0.000 2.499 204 N HA 0.042 4.748 4.740 -0.057 0.000 0.281 204 N C 1.170 176.700 175.510 0.032 0.000 1.098 204 N CA 0.232 53.302 53.050 0.033 0.000 0.979 204 N CB 1.539 40.035 38.487 0.015 0.000 1.121 204 N HN -0.021 nan 8.380 nan 0.000 0.466 205 S N 1.134 116.844 115.700 0.015 0.000 2.423 205 S HA -0.165 4.270 4.470 -0.057 0.000 0.231 205 S C 1.019 175.623 174.600 0.008 0.000 1.014 205 S CA 0.811 59.020 58.200 0.014 0.000 0.965 205 S CB -0.246 62.959 63.200 0.009 0.000 0.785 205 S HN 0.705 nan 8.310 nan 0.000 0.495 206 N N 0.742 119.443 118.700 0.002 0.000 2.236 206 N HA 0.233 4.939 4.740 -0.057 0.000 0.196 206 N C 0.998 176.518 175.510 0.017 0.000 1.114 206 N CA 0.407 53.464 53.050 0.011 0.000 0.859 206 N CB -0.467 38.026 38.487 0.010 0.000 0.982 206 N HN 0.291 nan 8.380 nan 0.000 0.493 207 S N 1.384 117.067 115.700 -0.028 0.000 2.348 207 S HA -0.102 4.334 4.470 -0.057 0.000 0.221 207 S C 1.534 176.033 174.600 -0.168 0.000 1.033 207 S CA 1.150 59.296 58.200 -0.090 0.000 1.010 207 S CB -0.173 62.974 63.200 -0.089 0.000 0.891 207 S HN 0.460 nan 8.310 nan 0.000 0.442 208 E N 0.625 120.679 120.200 -0.242 0.000 2.150 208 E HA -0.155 4.161 4.350 -0.057 0.000 0.193 208 E C 2.158 178.732 176.600 -0.043 0.000 0.985 208 E CA 0.709 56.978 56.400 -0.219 0.000 0.814 208 E CB -0.061 29.535 29.700 -0.173 0.000 0.752 208 E HN 0.540 nan 8.360 nan 0.000 0.466 209 E N 0.134 120.344 120.200 0.016 0.000 2.110 209 E HA -0.200 4.116 4.350 -0.057 0.000 0.193 209 E C 1.763 178.456 176.600 0.154 0.000 0.988 209 E CA 0.766 57.210 56.400 0.073 0.000 0.804 209 E CB -0.048 29.690 29.700 0.063 0.000 0.745 209 E HN 0.225 nan 8.360 nan 0.000 0.458 210 F N 0.826 120.790 119.950 0.024 0.000 2.163 210 F HA -0.043 4.450 4.527 -0.058 0.000 0.297 210 F C 1.945 177.876 175.800 0.219 0.000 1.094 210 F CA 1.059 59.121 58.000 0.105 0.000 1.290 210 F CB 0.007 39.013 39.000 0.009 0.000 1.017 210 F HN -0.034 nan 8.300 nan 0.000 0.483 211 I N 0.295 121.004 120.570 0.231 0.000 2.315 211 I HA -0.281 3.854 4.170 -0.057 0.000 0.248 211 I C 2.429 178.599 176.117 0.088 0.000 1.117 211 I CA 1.379 62.759 61.300 0.132 0.000 1.404 211 I CB -0.477 37.530 38.000 0.013 0.000 1.071 211 I HN 0.087 nan 8.210 nan 0.000 0.419 212 K N 0.661 121.099 120.400 0.064 0.000 2.057 212 K HA -0.205 4.081 4.320 -0.057 0.000 0.206 212 K C 2.186 178.801 176.600 0.025 0.000 1.050 212 K CA 1.387 57.696 56.287 0.036 0.000 0.935 212 K CB -0.174 32.342 32.500 0.027 0.000 0.715 212 K HN 0.118 nan 8.250 nan 0.000 0.439 213 F N 0.483 120.372 119.950 -0.101 0.000 2.120 213 F HA -0.127 4.365 4.527 -0.058 0.000 0.300 213 F C 0.479 176.078 175.800 -0.335 0.000 1.095 213 F CA 1.189 59.064 58.000 -0.208 0.000 1.249 213 F CB 0.057 38.916 39.000 -0.235 0.000 0.995 213 F HN -0.125 nan 8.300 nan 0.000 0.480 214 F N 0.000 119.857 119.950 -0.155 0.000 2.286 214 F HA 0.000 4.494 4.527 -0.055 0.000 0.279 214 F CA 0.000 57.895 58.000 -0.176 0.000 1.383 214 F CB 0.000 38.887 39.000 -0.189 0.000 1.145 214 F HN 0.000 nan 8.300 nan 0.000 0.574