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 2zm6_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 2.572 123.797 121.223 0.003 0.000 2.385 2 L HA 0.257 4.597 4.340 -0.000 0.000 0.281 2 L C 0.553 177.424 176.870 0.002 0.000 1.106 2 L CA 0.414 55.255 54.840 0.002 0.000 0.856 2 L CB 1.183 43.243 42.059 0.002 0.000 1.186 2 L HN 1.002 nan 8.230 nan 0.000 0.453 3 T N 2.100 116.654 114.554 0.000 0.000 3.031 3 T HA 0.037 4.387 4.350 -0.000 0.000 0.254 3 T C -0.016 174.686 174.700 0.002 0.000 1.060 3 T CA 0.409 62.510 62.100 0.001 0.000 1.135 3 T CB 0.083 68.951 68.868 -0.000 0.000 0.896 3 T HN 0.614 nan 8.240 nan 0.000 0.472 4 D N 0.023 120.421 120.400 -0.003 0.000 2.479 4 D HA 0.356 4.996 4.640 -0.000 0.000 0.246 4 D C -2.185 174.107 176.300 -0.013 0.000 1.336 4 D CA -1.975 52.023 54.000 -0.003 0.000 0.967 4 D CB 2.141 42.935 40.800 -0.009 0.000 1.275 4 D HN -0.056 nan 8.370 nan 0.000 0.577 5 P HA -0.150 nan 4.420 nan 0.000 0.205 5 P C 1.866 179.131 177.300 -0.059 0.000 1.181 5 P CA 0.600 63.686 63.100 -0.024 0.000 0.933 5 P CB 0.270 31.967 31.700 -0.005 0.000 0.775 6 I N -0.383 120.133 120.570 -0.091 0.000 2.121 6 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 6 I C 2.262 178.308 176.117 -0.117 0.000 1.047 6 I CA 2.266 63.469 61.300 -0.161 0.000 1.308 6 I CB -2.153 35.742 38.000 -0.176 0.000 1.015 6 I HN -0.036 nan 8.210 nan 0.000 0.410 7 A N 0.470 123.243 122.820 -0.079 0.000 1.892 7 A HA -0.328 3.992 4.320 -0.000 0.000 0.218 7 A C 2.162 179.710 177.584 -0.060 0.000 1.188 7 A CA 2.545 54.542 52.037 -0.066 0.000 0.631 7 A CB -1.057 17.916 19.000 -0.045 0.000 0.822 7 A HN 0.503 nan 8.150 nan 0.000 0.447 8 D N -1.139 119.232 120.400 -0.047 0.000 2.087 8 D HA -0.215 4.425 4.640 -0.000 0.000 0.192 8 D C 1.995 178.269 176.300 -0.044 0.000 0.993 8 D CA 1.863 55.842 54.000 -0.035 0.000 0.828 8 D CB -0.235 40.553 40.800 -0.020 0.000 0.968 8 D HN 0.433 nan 8.370 nan 0.000 0.448 9 M N -0.067 119.499 119.600 -0.057 0.000 2.352 9 M HA -0.278 4.202 4.480 -0.000 0.000 0.260 9 M C 2.135 178.392 176.300 -0.072 0.000 1.068 9 M CA 1.815 57.076 55.300 -0.065 0.000 1.082 9 M CB -0.447 32.090 32.600 -0.104 0.000 1.262 9 M HN 0.179 nan 8.290 nan 0.000 0.444 10 L N -0.575 120.591 121.223 -0.096 0.000 2.034 10 L HA -0.311 4.029 4.340 -0.000 0.000 0.217 10 L C 2.364 179.187 176.870 -0.077 0.000 1.077 10 L CA 2.217 56.997 54.840 -0.099 0.000 0.769 10 L CB -1.216 40.771 42.059 -0.120 0.000 0.890 10 L HN 0.499 nan 8.230 nan 0.000 0.435 11 T N -1.237 113.278 114.554 -0.065 0.000 2.867 11 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 11 T C 1.983 176.658 174.700 -0.042 0.000 1.057 11 T CA 0.889 62.957 62.100 -0.052 0.000 1.136 11 T CB -0.109 68.733 68.868 -0.045 0.000 0.874 11 T HN 0.294 nan 8.240 nan 0.000 0.466 12 R N 0.385 120.864 120.500 -0.036 0.000 2.081 12 R HA 0.014 4.354 4.340 -0.000 0.000 0.235 12 R C 2.369 178.652 176.300 -0.028 0.000 1.131 12 R CA 1.176 57.260 56.100 -0.027 0.000 0.960 12 R CB -0.523 29.768 30.300 -0.016 0.000 0.856 12 R HN 0.417 nan 8.270 nan 0.000 0.436 13 I N 0.189 120.739 120.570 -0.033 0.000 2.113 13 I HA -0.301 3.869 4.170 -0.000 0.000 0.238 13 I C 2.840 178.941 176.117 -0.026 0.000 1.070 13 I CA 1.281 62.566 61.300 -0.026 0.000 1.332 13 I CB -0.432 37.547 38.000 -0.035 0.000 1.044 13 I HN 0.133 nan 8.210 nan 0.000 0.402 14 R N 1.091 121.565 120.500 -0.044 0.000 2.080 14 R HA -0.204 4.136 4.340 -0.000 0.000 0.236 14 R C 2.092 178.359 176.300 -0.054 0.000 1.137 14 R CA 1.925 57.994 56.100 -0.052 0.000 0.943 14 R CB -0.357 29.905 30.300 -0.064 0.000 0.846 14 R HN 0.355 nan 8.270 nan 0.000 0.431 15 N N 0.108 118.779 118.700 -0.048 0.000 2.364 15 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 15 N C 1.264 176.746 175.510 -0.047 0.000 1.022 15 N CA 1.177 54.198 53.050 -0.048 0.000 0.883 15 N CB 0.015 38.480 38.487 -0.037 0.000 0.965 15 N HN 0.334 nan 8.380 nan 0.000 0.438 16 A N -0.065 122.736 122.820 -0.031 0.000 1.887 16 A HA -0.063 4.256 4.320 -0.000 0.000 0.212 16 A C 2.354 179.943 177.584 0.008 0.000 1.198 16 A CA 1.759 53.791 52.037 -0.007 0.000 0.628 16 A CB -1.170 17.833 19.000 0.004 0.000 0.847 16 A HN 0.398 nan 8.150 nan 0.000 0.449 17 T N -0.993 113.575 114.554 0.023 0.000 2.635 17 T HA -0.285 4.065 4.350 -0.000 0.000 0.267 17 T C 2.000 176.475 174.700 -0.374 0.000 1.040 17 T CA 2.016 64.140 62.100 0.041 0.000 1.156 17 T CB -0.425 68.483 68.868 0.066 0.000 0.863 17 T HN 0.333 nan 8.240 nan 0.000 0.430 18 R N 0.608 120.913 120.500 -0.325 0.000 2.174 18 R HA -0.092 4.247 4.340 -0.000 0.000 0.253 18 R C 2.492 178.522 176.300 -0.450 0.000 1.165 18 R CA 1.823 57.675 56.100 -0.413 0.000 0.984 18 R CB -0.756 29.422 30.300 -0.202 0.000 0.873 18 R HN 0.668 nan 8.270 nan 0.000 0.456 19 V N -4.817 114.947 119.914 -0.250 0.000 3.590 19 V HA 0.154 4.274 4.120 -0.000 0.000 0.265 19 V C -0.311 175.831 176.094 0.081 0.000 1.239 19 V CA -0.173 62.084 62.300 -0.073 0.000 1.117 19 V CB -0.554 31.264 31.823 -0.010 0.000 0.818 19 V HN 0.416 nan 8.190 nan 0.000 0.451 20 Y N -0.529 119.756 120.300 -0.024 0.000 3.347 20 Y HA -0.149 4.401 4.550 -0.000 0.000 0.206 20 Y C 0.618 176.668 175.900 0.251 0.000 1.614 20 Y CA 0.375 58.492 58.100 0.028 0.000 1.485 20 Y CB -2.145 36.234 38.460 -0.136 0.000 1.540 20 Y HN 0.427 nan 8.280 nan 0.000 0.530 21 K N 0.359 120.973 120.400 0.356 0.000 2.087 21 K HA 0.266 4.586 4.320 -0.000 0.000 0.255 21 K C 1.012 177.689 176.600 0.129 0.000 0.988 21 K CA -0.588 55.813 56.287 0.189 0.000 0.915 21 K CB 0.986 33.528 32.500 0.070 0.000 1.043 21 K HN 0.379 nan 8.250 nan 0.000 0.457 22 E N 0.448 120.654 120.200 0.011 0.000 2.046 22 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 22 E C 0.340 176.804 176.600 -0.226 0.000 0.982 22 E CA 0.983 57.325 56.400 -0.097 0.000 0.800 22 E CB 0.241 29.902 29.700 -0.066 0.000 0.756 22 E HN 0.605 nan 8.360 nan 0.000 0.449 23 S N -0.885 114.657 115.700 -0.264 0.000 2.579 23 S HA 0.498 4.968 4.470 -0.000 0.000 0.272 23 S C -0.635 173.824 174.600 -0.234 0.000 1.141 23 S CA -0.919 57.043 58.200 -0.397 0.000 0.843 23 S CB 2.585 65.257 63.200 -0.880 0.000 1.122 23 S HN -0.039 nan 8.310 nan 0.000 0.468 24 T N 0.851 115.293 114.554 -0.186 0.000 2.933 24 T HA 0.493 4.843 4.350 -0.000 0.000 0.305 24 T C -1.602 173.050 174.700 -0.081 0.000 1.092 24 T CA -0.572 61.461 62.100 -0.111 0.000 1.008 24 T CB 1.197 70.027 68.868 -0.063 0.000 1.102 24 T HN 0.686 nan 8.240 nan 0.000 0.469 25 D N 1.404 121.754 120.400 -0.084 0.000 2.411 25 D HA 0.567 5.207 4.640 -0.000 0.000 0.251 25 D C -0.265 176.064 176.300 0.048 0.000 1.201 25 D CA -0.150 53.818 54.000 -0.054 0.000 0.996 25 D CB 1.746 42.405 40.800 -0.235 0.000 1.101 25 D HN 0.471 nan 8.370 nan 0.000 0.504 26 V N -0.328 119.739 119.914 0.256 0.000 2.872 26 V HA 0.156 4.276 4.120 -0.000 0.000 0.257 26 V C -2.988 173.338 176.094 0.387 0.000 1.698 26 V CA -1.425 61.055 62.300 0.300 0.000 0.913 26 V CB 2.098 33.994 31.823 0.121 0.000 1.269 26 V HN 0.256 nan 8.190 nan 0.000 0.463 27 P HA 0.263 nan 4.420 nan 0.000 0.260 27 P C -0.055 177.151 177.300 -0.156 0.000 1.172 27 P CA 1.128 64.056 63.100 -0.285 0.000 0.760 27 P CB 0.435 32.047 31.700 -0.147 0.000 0.773 28 A N 3.667 126.363 122.820 -0.206 0.000 2.296 28 A HA 0.679 4.999 4.320 -0.000 0.000 0.264 28 A C 0.045 177.595 177.584 -0.056 0.000 1.097 28 A CA 0.314 52.309 52.037 -0.070 0.000 0.811 28 A CB 0.246 19.226 19.000 -0.033 0.000 1.072 28 A HN 0.660 nan 8.150 nan 0.000 0.495 29 S N -0.362 115.331 115.700 -0.012 0.000 2.615 29 S HA 0.195 4.665 4.470 -0.000 0.000 0.333 29 S C 0.344 174.975 174.600 0.052 0.000 0.834 29 S CA -0.351 57.859 58.200 0.016 0.000 0.788 29 S CB 0.204 63.416 63.200 0.020 0.000 1.061 29 S HN 0.824 nan 8.310 nan 0.000 0.497 30 R N 0.447 120.985 120.500 0.064 0.000 2.224 30 R HA -0.221 4.118 4.340 -0.000 0.000 0.255 30 R C 1.761 178.145 176.300 0.141 0.000 1.130 30 R CA 2.641 58.791 56.100 0.083 0.000 0.957 30 R CB -0.665 29.675 30.300 0.067 0.000 0.907 30 R HN 0.685 nan 8.270 nan 0.000 0.446 31 F N 1.671 121.602 119.950 -0.031 0.000 2.026 31 F HA -0.203 4.324 4.527 -0.000 0.000 0.296 31 F C 2.061 177.825 175.800 -0.060 0.000 1.133 31 F CA 1.699 59.675 58.000 -0.040 0.000 1.188 31 F CB -0.631 38.349 39.000 -0.034 0.000 0.968 31 F HN -0.094 nan 8.300 nan 0.000 0.476 32 K N 0.027 120.330 120.400 -0.161 0.000 2.173 32 K HA -0.269 4.051 4.320 -0.000 0.000 0.207 32 K C 2.122 178.584 176.600 -0.230 0.000 1.046 32 K CA 1.845 57.943 56.287 -0.315 0.000 0.929 32 K CB -0.401 31.986 32.500 -0.189 0.000 0.720 32 K HN 0.469 nan 8.250 nan 0.000 0.453 33 E N 1.183 121.311 120.200 -0.120 0.000 2.051 33 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 33 E C 1.831 178.308 176.600 -0.206 0.000 0.991 33 E CA 1.159 57.462 56.400 -0.162 0.000 0.799 33 E CB 0.131 29.823 29.700 -0.012 0.000 0.748 33 E HN 0.261 nan 8.360 nan 0.000 0.449 34 E N -0.048 120.114 120.200 -0.062 0.000 2.265 34 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 34 E C 2.014 178.552 176.600 -0.102 0.000 0.996 34 E CA 0.662 57.042 56.400 -0.034 0.000 0.832 34 E CB 0.028 29.779 29.700 0.086 0.000 0.756 34 E HN 0.359 nan 8.360 nan 0.000 0.491 35 I N 0.332 120.786 120.570 -0.193 0.000 2.277 35 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 35 I C 2.136 178.107 176.117 -0.243 0.000 1.094 35 I CA 0.687 61.851 61.300 -0.227 0.000 1.393 35 I CB -0.014 37.788 38.000 -0.329 0.000 1.078 35 I HN 0.094 nan 8.210 nan 0.000 0.417 36 L N 0.411 121.446 121.223 -0.313 0.000 2.127 36 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 36 L C 2.708 179.355 176.870 -0.372 0.000 1.089 36 L CA 1.182 55.807 54.840 -0.359 0.000 0.757 36 L CB -0.643 41.108 42.059 -0.513 0.000 0.899 36 L HN 0.251 nan 8.230 nan 0.000 0.434 37 R N 0.489 120.759 120.500 -0.385 0.000 2.103 37 R HA -0.235 4.105 4.340 -0.000 0.000 0.242 37 R C 2.193 178.436 176.300 -0.096 0.000 1.142 37 R CA 1.853 57.827 56.100 -0.210 0.000 0.960 37 R CB -0.261 29.970 30.300 -0.114 0.000 0.858 37 R HN 0.214 nan 8.270 nan 0.000 0.439 38 I N 0.770 121.274 120.570 -0.111 0.000 2.110 38 I HA -0.273 3.897 4.170 -0.000 0.000 0.236 38 I C 2.146 178.216 176.117 -0.078 0.000 1.068 38 I CA 0.872 62.123 61.300 -0.083 0.000 1.333 38 I CB -0.468 37.468 38.000 -0.107 0.000 1.054 38 I HN 0.143 nan 8.210 nan 0.000 0.402 39 L N 0.541 121.687 121.223 -0.128 0.000 2.026 39 L HA -0.370 3.970 4.340 -0.000 0.000 0.231 39 L C 2.673 179.579 176.870 0.060 0.000 1.095 39 L CA 2.689 57.473 54.840 -0.093 0.000 0.810 39 L CB -2.195 39.817 42.059 -0.079 0.000 0.909 39 L HN 0.384 nan 8.230 nan 0.000 0.444 40 A N -1.100 121.758 122.820 0.062 0.000 1.883 40 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 40 A C 2.482 180.128 177.584 0.102 0.000 1.186 40 A CA 1.825 53.927 52.037 0.109 0.000 0.624 40 A CB -0.580 18.502 19.000 0.138 0.000 0.822 40 A HN 0.379 nan 8.150 nan 0.000 0.444 41 R N -0.894 119.651 120.500 0.074 0.000 2.189 41 R HA -0.073 4.267 4.340 -0.000 0.000 0.223 41 R C 1.276 177.630 176.300 0.091 0.000 1.092 41 R CA 1.062 57.204 56.100 0.070 0.000 0.989 41 R CB -0.035 30.295 30.300 0.049 0.000 0.876 41 R HN 0.431 nan 8.270 nan 0.000 0.457 42 E N -1.004 119.265 120.200 0.114 0.000 2.442 42 E HA 0.025 4.375 4.350 -0.000 0.000 0.195 42 E C 0.961 177.749 176.600 0.314 0.000 1.030 42 E CA 0.686 57.203 56.400 0.194 0.000 0.869 42 E CB 0.651 30.439 29.700 0.146 0.000 0.857 42 E HN 0.539 nan 8.360 nan 0.000 0.505 43 G N 0.502 109.456 108.800 0.258 0.000 2.175 43 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 43 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 43 G C 0.876 175.921 174.900 0.242 0.000 0.982 43 G CA 0.282 45.506 45.100 0.207 0.000 0.641 43 G HN 0.362 nan 8.290 nan 0.000 0.527 44 F N 0.703 120.671 119.950 0.031 0.000 2.365 44 F HA 0.280 4.807 4.527 -0.000 0.000 0.300 44 F C 1.713 177.523 175.800 0.016 0.000 1.090 44 F CA 1.114 59.129 58.000 0.025 0.000 1.408 44 F CB 0.039 39.048 39.000 0.015 0.000 1.060 44 F HN 0.474 nan 8.300 nan 0.000 0.534 45 I N -4.964 115.729 120.570 0.205 0.000 3.191 45 I HA 0.335 4.505 4.170 -0.000 0.000 0.313 45 I C 0.476 176.655 176.117 0.103 0.000 1.193 45 I CA -1.052 60.321 61.300 0.120 0.000 0.968 45 I CB 1.698 39.768 38.000 0.118 0.000 1.262 45 I HN -0.355 nan 8.210 nan 0.000 0.456 46 K N 1.353 121.807 120.400 0.090 0.000 1.973 46 K HA 0.333 4.653 4.320 -0.000 0.000 0.210 46 K C 0.775 177.424 176.600 0.082 0.000 1.045 46 K CA 1.421 57.751 56.287 0.072 0.000 0.937 46 K CB -0.288 32.254 32.500 0.070 0.000 0.721 46 K HN 0.959 nan 8.250 nan 0.000 0.438 47 G N -1.027 107.855 108.800 0.137 0.000 2.348 47 G HA2 0.367 4.327 3.960 -0.000 0.000 0.296 47 G HA3 0.367 4.327 3.960 -0.000 0.000 0.296 47 G C -2.030 173.049 174.900 0.297 0.000 1.258 47 G CA -0.599 44.606 45.100 0.174 0.000 0.868 47 G HN 0.302 nan 8.290 nan 0.000 0.488 48 Y N -0.916 119.408 120.300 0.040 0.000 2.521 48 Y HA 0.747 5.297 4.550 -0.000 0.000 0.328 48 Y C -0.878 175.059 175.900 0.061 0.000 1.151 48 Y CA -1.084 57.091 58.100 0.125 0.000 1.054 48 Y CB 1.193 39.710 38.460 0.094 0.000 1.338 48 Y HN 0.862 nan 8.280 nan 0.000 0.453 49 E N 2.865 122.910 120.200 -0.258 0.000 2.277 49 E HA 0.599 4.949 4.350 -0.000 0.000 0.266 49 E C -1.160 175.399 176.600 -0.068 0.000 0.901 49 E CA -1.442 54.777 56.400 -0.302 0.000 0.782 49 E CB 2.332 31.924 29.700 -0.179 0.000 1.228 49 E HN 0.710 nan 8.360 nan 0.000 0.424 50 R N 0.696 121.166 120.500 -0.049 0.000 2.594 50 R HA 0.484 4.824 4.340 -0.000 0.000 0.272 50 R C -0.439 175.897 176.300 0.060 0.000 1.074 50 R CA -0.331 55.799 56.100 0.051 0.000 1.105 50 R CB 1.001 31.327 30.300 0.042 0.000 1.008 50 R HN 0.354 nan 8.270 nan 0.000 0.472 51 V N 0.880 120.854 119.914 0.099 0.000 3.232 51 V HA 0.225 4.345 4.120 -0.000 0.000 0.303 51 V C -1.275 174.897 176.094 0.131 0.000 1.311 51 V CA -0.894 61.468 62.300 0.103 0.000 1.061 51 V CB 2.949 34.837 31.823 0.108 0.000 1.085 51 V HN 0.738 nan 8.190 nan 0.000 0.447 52 D N 1.175 121.643 120.400 0.112 0.000 2.593 52 D HA 0.523 5.163 4.640 -0.000 0.000 0.251 52 D C -1.231 175.142 176.300 0.121 0.000 1.140 52 D CA -0.081 53.993 54.000 0.124 0.000 0.855 52 D CB 2.473 43.317 40.800 0.073 0.000 1.267 52 D HN 0.220 nan 8.370 nan 0.000 0.532 53 V N 2.877 122.903 119.914 0.188 0.000 2.334 53 V HA 0.123 4.243 4.120 -0.000 0.000 0.281 53 V C 0.754 176.908 176.094 0.099 0.000 1.016 53 V CA -0.586 61.770 62.300 0.092 0.000 0.832 53 V CB 1.306 33.111 31.823 -0.030 0.000 0.999 53 V HN 0.659 nan 8.190 nan 0.000 0.439 54 D N 4.030 124.462 120.400 0.052 0.000 2.882 54 D HA -0.236 4.404 4.640 -0.000 0.000 0.229 54 D C 1.246 177.578 176.300 0.053 0.000 1.167 54 D CA 1.755 55.782 54.000 0.044 0.000 0.759 54 D CB -0.724 40.097 40.800 0.035 0.000 1.088 54 D HN 1.312 nan 8.370 nan 0.000 0.425 55 G N -1.019 107.818 108.800 0.061 0.000 2.253 55 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.209 55 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.209 55 G C 0.289 175.223 174.900 0.058 0.000 0.997 55 G CA 0.382 45.512 45.100 0.051 0.000 0.640 55 G HN 0.353 nan 8.290 nan 0.000 0.496 56 K N 2.084 122.541 120.400 0.096 0.000 2.110 56 K HA 0.600 4.920 4.320 -0.000 0.000 0.263 56 K C -2.323 174.324 176.600 0.078 0.000 0.975 56 K CA -2.243 54.085 56.287 0.068 0.000 0.895 56 K CB 1.664 34.216 32.500 0.087 0.000 1.060 56 K HN 0.121 nan 8.250 nan 0.000 0.448 57 P HA 0.134 nan 4.420 nan 0.000 0.282 57 P C -1.259 175.919 177.300 -0.204 0.000 1.262 57 P CA -0.031 63.036 63.100 -0.054 0.000 0.773 57 P CB 0.420 32.080 31.700 -0.067 0.000 0.879 58 Y N 1.367 121.684 120.300 0.030 0.000 2.581 58 Y HA 0.458 5.008 4.550 -0.000 0.000 0.345 58 Y C 0.126 176.059 175.900 0.055 0.000 1.036 58 Y CA -1.083 57.037 58.100 0.033 0.000 1.042 58 Y CB 2.299 40.772 38.460 0.022 0.000 1.289 58 Y HN 0.116 nan 8.280 nan 0.000 0.471 59 L N 3.551 124.940 121.223 0.277 0.000 2.298 59 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 59 L C -0.455 176.544 176.870 0.214 0.000 1.013 59 L CA -0.871 54.110 54.840 0.235 0.000 0.824 59 L CB 1.051 43.238 42.059 0.214 0.000 1.221 59 L HN 0.450 nan 8.230 nan 0.000 0.418 60 R N 3.043 123.666 120.500 0.204 0.000 2.220 60 R HA 0.302 4.642 4.340 -0.000 0.000 0.340 60 R C -0.737 175.704 176.300 0.235 0.000 1.076 60 R CA -0.383 55.804 56.100 0.146 0.000 0.920 60 R CB 1.253 31.659 30.300 0.177 0.000 1.062 60 R HN 0.280 nan 8.270 nan 0.000 0.469 61 V N 5.697 125.692 119.914 0.136 0.000 2.406 61 V HA 0.171 4.291 4.120 -0.000 0.000 0.272 61 V C -0.254 175.872 176.094 0.053 0.000 1.043 61 V CA -0.485 61.925 62.300 0.184 0.000 0.915 61 V CB 0.775 32.654 31.823 0.094 0.000 0.988 61 V HN 0.533 nan 8.190 nan 0.000 0.466 62 Y N 5.107 125.425 120.300 0.030 0.000 2.383 62 Y HA 0.357 4.907 4.550 -0.000 0.000 0.344 62 Y C 0.239 176.098 175.900 -0.068 0.000 0.986 62 Y CA -0.588 57.497 58.100 -0.024 0.000 1.175 62 Y CB 1.176 39.623 38.460 -0.021 0.000 1.152 62 Y HN 0.418 nan 8.280 nan 0.000 0.511 63 L N 4.677 125.833 121.223 -0.112 0.000 2.452 63 L HA 0.256 4.596 4.340 -0.000 0.000 0.267 63 L C -0.155 176.499 176.870 -0.359 0.000 1.188 63 L CA -0.238 54.451 54.840 -0.252 0.000 0.821 63 L CB 0.667 42.485 42.059 -0.402 0.000 1.102 63 L HN 0.541 nan 8.230 nan 0.000 0.470 64 K N 2.656 122.845 120.400 -0.351 0.000 2.443 64 K HA 0.468 4.788 4.320 -0.000 0.000 0.252 64 K C -1.592 174.956 176.600 -0.087 0.000 0.933 64 K CA -0.508 55.651 56.287 -0.214 0.000 0.792 64 K CB 1.150 33.630 32.500 -0.035 0.000 1.185 64 K HN 0.510 nan 8.250 nan 0.000 0.425 65 Y N 0.226 120.558 120.300 0.052 0.000 2.693 65 Y HA 0.503 5.053 4.550 -0.000 0.000 0.331 65 Y C 0.930 176.848 175.900 0.031 0.000 1.092 65 Y CA -1.645 56.491 58.100 0.061 0.000 1.131 65 Y CB 1.846 40.381 38.460 0.126 0.000 1.318 65 Y HN 0.708 nan 8.280 nan 0.000 0.510 66 G N 0.367 109.293 108.800 0.210 0.000 2.532 66 G HA2 0.503 4.463 3.960 -0.000 0.000 0.291 66 G HA3 0.503 4.463 3.960 -0.000 0.000 0.291 66 G C -2.607 172.342 174.900 0.083 0.000 1.349 66 G CA -1.219 43.944 45.100 0.107 0.000 1.038 66 G HN 0.328 nan 8.290 nan 0.000 0.518 67 P HA 0.237 nan 4.420 nan 0.000 0.276 67 P C -0.593 176.708 177.300 0.002 0.000 1.261 67 P CA -0.669 62.446 63.100 0.025 0.000 0.800 67 P CB 1.164 32.877 31.700 0.021 0.000 1.066 68 R N 1.410 121.902 120.500 -0.013 0.000 2.401 68 R HA 0.122 4.462 4.340 -0.000 0.000 0.299 68 R C 0.593 176.879 176.300 -0.024 0.000 1.064 68 R CA -0.156 55.921 56.100 -0.037 0.000 1.000 68 R CB 0.273 30.550 30.300 -0.038 0.000 0.973 68 R HN 0.428 nan 8.270 nan 0.000 0.438 69 R N 2.411 122.894 120.500 -0.028 0.000 2.738 69 R HA 0.057 4.397 4.340 -0.000 0.000 0.275 69 R C 0.222 176.514 176.300 -0.014 0.000 1.121 69 R CA -0.046 56.047 56.100 -0.013 0.000 1.207 69 R CB 0.540 30.834 30.300 -0.009 0.000 1.141 69 R HN 0.637 nan 8.270 nan 0.000 0.571 70 Q N -0.927 118.869 119.800 -0.007 0.000 2.427 70 Q HA 0.410 4.750 4.340 -0.000 0.000 0.232 70 Q C 0.284 176.280 176.000 -0.007 0.000 1.018 70 Q CA -0.265 55.534 55.803 -0.008 0.000 0.965 70 Q CB 1.552 30.287 28.738 -0.004 0.000 1.232 70 Q HN 0.773 nan 8.270 nan 0.000 0.510 71 G N 0.988 109.784 108.800 -0.006 0.000 2.569 71 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.259 71 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.259 71 G C -2.369 172.527 174.900 -0.007 0.000 1.263 71 G CA -0.388 44.709 45.100 -0.005 0.000 0.928 71 G HN 0.556 nan 8.290 nan 0.000 0.572 72 P HA 0.461 nan 4.420 nan 0.000 0.279 72 P C -0.680 176.616 177.300 -0.007 0.000 1.252 72 P CA 0.338 63.435 63.100 -0.006 0.000 0.811 72 P CB 0.576 32.274 31.700 -0.003 0.000 1.035 73 D N -0.318 120.076 120.400 -0.010 0.000 2.697 73 D HA -0.116 4.524 4.640 -0.000 0.000 0.235 73 D C -1.557 174.731 176.300 -0.021 0.000 1.167 73 D CA 0.427 54.421 54.000 -0.011 0.000 0.656 73 D CB -1.620 39.181 40.800 0.003 0.000 1.025 73 D HN 0.437 nan 8.370 nan 0.000 0.419 74 P HA -0.140 nan 4.420 nan 0.000 0.297 74 P C -0.152 177.086 177.300 -0.104 0.000 1.544 74 P CA 0.397 63.465 63.100 -0.054 0.000 0.798 74 P CB -0.176 31.490 31.700 -0.055 0.000 1.757 75 R N 1.477 121.923 120.500 -0.090 0.000 2.242 75 R HA 0.289 4.629 4.340 -0.000 0.000 0.334 75 R C -2.165 174.091 176.300 -0.074 0.000 1.071 75 R CA -1.962 54.042 56.100 -0.160 0.000 0.922 75 R CB -0.194 30.113 30.300 0.012 0.000 1.023 75 R HN 0.173 nan 8.270 nan 0.000 0.458 76 P HA -0.154 nan 4.420 nan 0.000 0.264 76 P C -0.421 176.920 177.300 0.068 0.000 1.179 76 P CA 0.165 63.236 63.100 -0.049 0.000 0.763 76 P CB 0.525 32.157 31.700 -0.112 0.000 0.806 77 E N 2.062 122.308 120.200 0.077 0.000 2.415 77 E HA -0.051 4.299 4.350 -0.000 0.000 0.262 77 E C -0.348 176.297 176.600 0.074 0.000 1.038 77 E CA 0.054 56.518 56.400 0.107 0.000 0.921 77 E CB 0.358 30.134 29.700 0.127 0.000 0.950 77 E HN 0.355 nan 8.360 nan 0.000 0.438 78 Q N 2.069 121.870 119.800 0.001 0.000 2.241 78 Q HA 0.147 4.487 4.340 -0.000 0.000 0.254 78 Q C 0.819 176.652 176.000 -0.278 0.000 0.917 78 Q CA -0.594 55.166 55.803 -0.070 0.000 0.919 78 Q CB 1.812 30.474 28.738 -0.128 0.000 1.237 78 Q HN 0.451 nan 8.270 nan 0.000 0.434 79 V N 2.440 122.286 119.914 -0.113 0.000 2.490 79 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 79 V C 0.766 176.640 176.094 -0.367 0.000 1.061 79 V CA 1.431 63.595 62.300 -0.227 0.000 1.064 79 V CB -0.211 31.558 31.823 -0.090 0.000 0.670 79 V HN 0.653 nan 8.190 nan 0.000 0.461 80 I N -0.371 120.081 120.570 -0.197 0.000 2.442 80 I HA 0.273 4.443 4.170 -0.000 0.000 0.279 80 I C 1.047 177.101 176.117 -0.105 0.000 1.081 80 I CA -0.221 61.051 61.300 -0.046 0.000 1.197 80 I CB 0.829 38.902 38.000 0.122 0.000 1.394 80 I HN 0.191 nan 8.210 nan 0.000 0.488 81 H N 1.837 120.940 119.070 0.054 0.000 2.307 81 H HA 0.000 4.556 4.556 -0.000 0.000 0.303 81 H C 0.490 175.721 175.328 -0.161 0.000 1.073 81 H CA 1.200 57.247 56.048 -0.001 0.000 1.338 81 H CB 0.040 29.892 29.762 0.150 0.000 1.389 81 H HN 0.455 nan 8.280 nan 0.000 0.503 82 H N -0.610 118.207 119.070 -0.421 0.000 2.524 82 H HA 0.549 5.105 4.556 -0.000 0.000 0.353 82 H C -1.377 173.678 175.328 -0.455 0.000 1.136 82 H CA -1.708 53.883 56.048 -0.762 0.000 1.193 82 H CB 1.063 29.582 29.762 -2.072 0.000 1.558 82 H HN 0.209 nan 8.280 nan 0.000 0.515 83 I N 5.135 125.285 120.570 -0.699 0.000 2.651 83 I HA 0.250 4.420 4.170 -0.000 0.000 0.277 83 I C -1.722 174.121 176.117 -0.457 0.000 1.290 83 I CA -0.179 60.818 61.300 -0.506 0.000 1.120 83 I CB 0.271 38.134 38.000 -0.228 0.000 1.373 83 I HN 0.813 nan 8.210 nan 0.000 0.452 84 R N 5.830 126.042 120.500 -0.480 0.000 2.651 84 R HA 0.642 4.982 4.340 -0.000 0.000 0.278 84 R C -1.272 174.918 176.300 -0.183 0.000 1.010 84 R CA -1.053 54.881 56.100 -0.277 0.000 0.896 84 R CB 1.578 31.739 30.300 -0.231 0.000 1.211 84 R HN 0.373 nan 8.270 nan 0.000 0.456 85 R N 2.146 122.571 120.500 -0.125 0.000 2.537 85 R HA 0.172 4.512 4.340 -0.000 0.000 0.280 85 R C 0.504 176.760 176.300 -0.072 0.000 1.058 85 R CA 0.117 56.160 56.100 -0.095 0.000 1.057 85 R CB 0.691 30.945 30.300 -0.076 0.000 0.973 85 R HN 0.658 nan 8.270 nan 0.000 0.438 86 I N 0.248 120.780 120.570 -0.063 0.000 2.726 86 I HA -0.077 4.093 4.170 -0.000 0.000 0.243 86 I C 1.082 177.165 176.117 -0.056 0.000 1.082 86 I CA 0.488 61.761 61.300 -0.045 0.000 1.447 86 I CB -0.037 37.943 38.000 -0.033 0.000 1.250 86 I HN 0.439 nan 8.210 nan 0.000 0.453 87 S N 2.570 118.224 115.700 -0.077 0.000 2.422 87 S HA 0.210 4.679 4.470 -0.000 0.000 0.283 87 S C -0.178 174.372 174.600 -0.083 0.000 1.163 87 S CA -0.466 57.670 58.200 -0.107 0.000 1.054 87 S CB -0.027 63.061 63.200 -0.186 0.000 0.967 87 S HN 0.088 nan 8.310 nan 0.000 0.499 88 K N 4.424 124.784 120.400 -0.066 0.000 2.132 88 K HA 0.519 4.839 4.320 -0.000 0.000 0.241 88 K C -2.534 174.042 176.600 -0.041 0.000 1.000 88 K CA -2.434 53.826 56.287 -0.045 0.000 0.911 88 K CB 0.638 33.119 32.500 -0.032 0.000 1.093 88 K HN 0.444 nan 8.250 nan 0.000 0.460 89 P HA 0.051 nan 4.420 nan 0.000 0.281 89 P C 0.073 177.370 177.300 -0.006 0.000 1.252 89 P CA 0.228 63.322 63.100 -0.010 0.000 0.778 89 P CB 0.796 32.496 31.700 -0.000 0.000 0.895 90 G N 2.659 111.460 108.800 0.002 0.000 2.132 90 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.228 90 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.228 90 G C 0.334 175.235 174.900 0.002 0.000 1.000 90 G CA -0.366 44.738 45.100 0.006 0.000 0.693 90 G HN 0.692 nan 8.290 nan 0.000 0.515 91 R N -0.467 120.029 120.500 -0.006 0.000 2.284 91 R HA 0.009 4.349 4.340 -0.000 0.000 0.156 91 R C 0.165 176.435 176.300 -0.051 0.000 1.145 91 R CA -0.396 55.696 56.100 -0.014 0.000 0.733 91 R CB -0.569 29.724 30.300 -0.013 0.000 1.309 91 R HN 0.420 nan 8.270 nan 0.000 0.466 92 R N 0.412 120.871 120.500 -0.068 0.000 2.543 92 R HA 0.388 4.728 4.340 -0.000 0.000 0.277 92 R C 0.009 176.129 176.300 -0.300 0.000 1.074 92 R CA -0.282 55.688 56.100 -0.216 0.000 1.076 92 R CB 1.247 31.419 30.300 -0.212 0.000 0.993 92 R HN -0.022 nan 8.270 nan 0.000 0.459 93 V N 4.414 124.068 119.914 -0.433 0.000 2.419 93 V HA 0.277 4.397 4.120 -0.000 0.000 0.287 93 V C -1.052 174.808 176.094 -0.389 0.000 1.017 93 V CA -0.952 61.172 62.300 -0.295 0.000 0.844 93 V CB 0.711 32.457 31.823 -0.128 0.000 1.011 93 V HN 0.562 nan 8.190 nan 0.000 0.429 94 Y N 3.542 123.847 120.300 0.007 0.000 2.361 94 Y HA 0.741 5.291 4.550 -0.000 0.000 0.332 94 Y C 0.359 176.263 175.900 0.007 0.000 1.101 94 Y CA -1.077 57.026 58.100 0.005 0.000 1.137 94 Y CB 1.889 40.349 38.460 0.000 0.000 1.207 94 Y HN 0.541 nan 8.280 nan 0.000 0.463 95 V N -0.466 119.531 119.914 0.139 0.000 2.815 95 V HA 0.985 5.105 4.120 -0.000 0.000 0.314 95 V C 0.224 176.364 176.094 0.077 0.000 1.064 95 V CA -1.025 61.327 62.300 0.087 0.000 0.952 95 V CB 1.406 33.261 31.823 0.052 0.000 1.020 95 V HN 0.914 nan 8.190 nan 0.000 0.439 96 G N 0.149 108.982 108.800 0.055 0.000 2.476 96 G HA2 0.435 4.395 3.960 -0.000 0.000 0.286 96 G HA3 0.435 4.395 3.960 -0.000 0.000 0.286 96 G C 0.654 175.574 174.900 0.033 0.000 1.177 96 G CA 0.056 45.180 45.100 0.040 0.000 0.870 96 G HN 1.119 nan 8.290 nan 0.000 0.528 97 V N 0.950 120.880 119.914 0.027 0.000 2.332 97 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 97 V C 2.747 178.854 176.094 0.022 0.000 1.055 97 V CA 2.608 64.922 62.300 0.023 0.000 1.038 97 V CB -0.528 31.306 31.823 0.018 0.000 0.651 97 V HN 0.826 nan 8.190 nan 0.000 0.450 98 K N -0.106 120.305 120.400 0.019 0.000 2.063 98 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 98 K C 1.817 178.429 176.600 0.020 0.000 1.048 98 K CA 1.985 58.283 56.287 0.018 0.000 0.928 98 K CB -0.302 32.208 32.500 0.016 0.000 0.713 98 K HN 0.605 nan 8.250 nan 0.000 0.442 99 E N 0.924 121.138 120.200 0.024 0.000 2.511 99 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 99 E C 0.160 176.777 176.600 0.028 0.000 1.066 99 E CA -0.012 56.404 56.400 0.026 0.000 0.871 99 E CB -0.156 29.561 29.700 0.030 0.000 0.863 99 E HN 0.315 nan 8.360 nan 0.000 0.520 100 I N 3.922 124.509 120.570 0.028 0.000 2.683 100 I HA 0.005 4.175 4.170 -0.000 0.000 0.286 100 I C -1.766 174.368 176.117 0.029 0.000 1.175 100 I CA -1.479 59.839 61.300 0.029 0.000 1.429 100 I CB 0.204 38.221 38.000 0.028 0.000 1.371 100 I HN -0.133 nan 8.210 nan 0.000 0.569 101 P HA 0.234 nan 4.420 nan 0.000 0.281 101 P C -1.080 176.244 177.300 0.039 0.000 1.249 101 P CA -0.633 62.489 63.100 0.037 0.000 0.810 101 P CB 0.847 32.573 31.700 0.045 0.000 1.008 102 R N 1.300 121.821 120.500 0.035 0.000 2.265 102 R HA 0.436 4.776 4.340 -0.000 0.000 0.319 102 R C -0.497 175.828 176.300 0.041 0.000 1.006 102 R CA -0.860 55.260 56.100 0.033 0.000 0.880 102 R CB 1.138 31.449 30.300 0.019 0.000 1.077 102 R HN 0.306 nan 8.270 nan 0.000 0.454 103 V N 4.458 124.406 119.914 0.055 0.000 2.427 103 V HA 0.268 4.388 4.120 -0.000 0.000 0.286 103 V C 0.945 177.037 176.094 -0.003 0.000 1.034 103 V CA -0.906 61.438 62.300 0.073 0.000 0.893 103 V CB 1.192 33.111 31.823 0.160 0.000 0.982 103 V HN 0.695 nan 8.190 nan 0.000 0.452 104 R N 4.460 124.900 120.500 -0.101 0.000 2.965 104 R HA -0.175 4.165 4.340 -0.000 0.000 0.245 104 R C 0.593 176.807 176.300 -0.143 0.000 0.861 104 R CA 0.127 56.075 56.100 -0.253 0.000 0.614 104 R CB -0.900 29.105 30.300 -0.492 0.000 1.229 104 R HN 0.781 nan 8.270 nan 0.000 0.503 105 R N -1.029 119.417 120.500 -0.091 0.000 3.460 105 R HA -0.221 4.119 4.340 -0.000 0.000 0.254 105 R C 0.824 177.103 176.300 -0.035 0.000 1.028 105 R CA 1.525 57.591 56.100 -0.057 0.000 0.688 105 R CB -2.296 27.962 30.300 -0.070 0.000 1.062 105 R HN 0.993 nan 8.270 nan 0.000 0.463 106 G N -0.367 108.424 108.800 -0.016 0.000 2.370 106 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.295 106 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.295 106 G C 0.594 175.509 174.900 0.025 0.000 1.045 106 G CA 0.319 45.429 45.100 0.017 0.000 1.199 106 G HN 0.437 nan 8.290 nan 0.000 0.513 107 L N -0.916 120.322 121.223 0.025 0.000 2.854 107 L HA 0.410 4.750 4.340 -0.000 0.000 0.249 107 L C 1.876 178.844 176.870 0.162 0.000 1.091 107 L CA 0.619 55.488 54.840 0.047 0.000 0.935 107 L CB 0.285 42.321 42.059 -0.039 0.000 1.367 107 L HN 0.522 nan 8.230 nan 0.000 0.524 108 G N 0.435 109.347 108.800 0.187 0.000 2.671 108 G HA2 0.657 4.617 3.960 -0.000 0.000 0.275 108 G HA3 0.657 4.617 3.960 -0.000 0.000 0.275 108 G C -0.729 174.348 174.900 0.296 0.000 1.368 108 G CA -0.335 45.011 45.100 0.410 0.000 1.044 108 G HN 0.046 nan 8.290 nan 0.000 0.543 109 I N -4.088 116.645 120.570 0.271 0.000 3.102 109 I HA 0.833 5.003 4.170 -0.000 0.000 0.310 109 I C -0.862 175.295 176.117 0.067 0.000 1.246 109 I CA -1.488 59.886 61.300 0.124 0.000 0.979 109 I CB 2.047 40.072 38.000 0.041 0.000 1.267 109 I HN 0.791 nan 8.210 nan 0.000 0.451 110 A N 4.309 127.147 122.820 0.030 0.000 2.386 110 A HA 0.903 5.223 4.320 -0.000 0.000 0.311 110 A C -0.904 176.670 177.584 -0.017 0.000 1.068 110 A CA -0.708 51.335 52.037 0.010 0.000 0.743 110 A CB 1.539 20.560 19.000 0.035 0.000 1.258 110 A HN 0.702 nan 8.150 nan 0.000 0.429 111 I N 2.338 122.889 120.570 -0.032 0.000 2.478 111 I HA 0.500 4.670 4.170 -0.000 0.000 0.287 111 I C -0.574 175.543 176.117 -0.001 0.000 1.042 111 I CA -0.472 60.811 61.300 -0.027 0.000 1.067 111 I CB 1.255 39.218 38.000 -0.062 0.000 1.233 111 I HN 0.584 nan 8.210 nan 0.000 0.431 112 L N 2.682 123.916 121.223 0.019 0.000 2.391 112 L HA 0.779 5.119 4.340 -0.000 0.000 0.266 112 L C 0.101 177.005 176.870 0.057 0.000 1.035 112 L CA -0.906 53.955 54.840 0.035 0.000 0.877 112 L CB 1.465 43.543 42.059 0.032 0.000 1.504 112 L HN 0.578 nan 8.230 nan 0.000 0.503 113 S N -0.046 115.685 115.700 0.053 0.000 2.779 113 S HA 0.515 4.985 4.470 -0.000 0.000 0.293 113 S C -0.454 174.160 174.600 0.024 0.000 1.150 113 S CA -0.433 57.787 58.200 0.033 0.000 1.057 113 S CB 0.822 64.020 63.200 -0.003 0.000 1.021 113 S HN 0.836 nan 8.310 nan 0.000 0.485 114 T N 1.159 115.722 114.554 0.015 0.000 2.910 114 T HA 0.451 4.801 4.350 -0.000 0.000 0.279 114 T C 1.472 176.169 174.700 -0.005 0.000 0.989 114 T CA 0.039 62.147 62.100 0.014 0.000 0.968 114 T CB 0.973 69.849 68.868 0.014 0.000 1.135 114 T HN 0.751 nan 8.240 nan 0.000 0.562 115 S N -0.945 114.751 115.700 -0.006 0.000 2.561 115 S HA 0.092 4.562 4.470 -0.000 0.000 0.225 115 S C 1.278 175.869 174.600 -0.015 0.000 0.977 115 S CA 0.098 58.288 58.200 -0.017 0.000 0.926 115 S CB -0.467 62.722 63.200 -0.018 0.000 0.769 115 S HN 0.711 nan 8.310 nan 0.000 0.533 116 K N 1.214 121.610 120.400 -0.007 0.000 2.397 116 K HA 0.388 4.708 4.320 -0.000 0.000 0.202 116 K C 0.608 177.207 176.600 -0.003 0.000 1.022 116 K CA 0.280 56.564 56.287 -0.004 0.000 1.141 116 K CB 0.354 32.854 32.500 0.001 0.000 0.857 116 K HN 0.552 nan 8.250 nan 0.000 0.514 117 G N 0.299 109.094 108.800 -0.008 0.000 2.541 117 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 117 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 117 G C -0.750 174.155 174.900 0.008 0.000 1.286 117 G CA -1.003 44.094 45.100 -0.005 0.000 0.894 117 G HN -0.062 nan 8.290 nan 0.000 0.575 118 V N 1.030 120.959 119.914 0.025 0.000 2.479 118 V HA 0.558 4.678 4.120 -0.000 0.000 0.281 118 V C 1.075 177.191 176.094 0.036 0.000 1.031 118 V CA 0.237 62.571 62.300 0.057 0.000 1.038 118 V CB 0.248 32.148 31.823 0.127 0.000 0.981 118 V HN 0.701 nan 8.190 nan 0.000 0.478 119 L N 3.526 124.766 121.223 0.029 0.000 2.301 119 L HA 0.673 5.013 4.340 -0.000 0.000 0.249 119 L C 0.133 177.007 176.870 0.007 0.000 1.069 119 L CA -0.818 54.031 54.840 0.016 0.000 0.865 119 L CB 2.810 44.880 42.059 0.017 0.000 1.467 119 L HN 0.624 nan 8.230 nan 0.000 0.419 120 T N -3.245 111.312 114.554 0.006 0.000 2.875 120 T HA 0.156 4.506 4.350 -0.000 0.000 0.284 120 T C 0.608 175.318 174.700 0.015 0.000 0.995 120 T CA -0.723 61.380 62.100 0.004 0.000 1.060 120 T CB 1.383 70.257 68.868 0.009 0.000 0.967 120 T HN 0.695 nan 8.240 nan 0.000 0.476 121 D N 3.117 123.529 120.400 0.019 0.000 2.160 121 D HA -0.294 4.346 4.640 -0.000 0.000 0.189 121 D C 1.734 178.050 176.300 0.026 0.000 1.003 121 D CA 1.437 55.452 54.000 0.026 0.000 0.846 121 D CB -0.285 40.535 40.800 0.033 0.000 0.949 121 D HN 0.584 nan 8.370 nan 0.000 0.446 122 R N 0.505 121.023 120.500 0.029 0.000 2.094 122 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 122 R C 2.508 178.822 176.300 0.023 0.000 1.137 122 R CA 1.459 57.575 56.100 0.028 0.000 0.943 122 R CB -0.279 30.041 30.300 0.033 0.000 0.850 122 R HN 0.285 nan 8.270 nan 0.000 0.433 123 E N 0.484 120.697 120.200 0.022 0.000 2.058 123 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 123 E C 2.030 178.641 176.600 0.018 0.000 0.997 123 E CA 1.453 57.864 56.400 0.019 0.000 0.801 123 E CB -0.314 29.397 29.700 0.017 0.000 0.746 123 E HN 0.347 nan 8.360 nan 0.000 0.450 124 A N 1.627 124.458 122.820 0.018 0.000 1.873 124 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 124 A C 2.225 179.819 177.584 0.017 0.000 1.193 124 A CA 1.981 54.029 52.037 0.018 0.000 0.629 124 A CB -0.599 18.414 19.000 0.021 0.000 0.826 124 A HN 0.160 nan 8.150 nan 0.000 0.447 125 R N -0.741 119.771 120.500 0.019 0.000 2.081 125 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 125 R C 2.432 178.741 176.300 0.015 0.000 1.131 125 R CA 1.631 57.742 56.100 0.017 0.000 0.960 125 R CB -0.333 29.978 30.300 0.018 0.000 0.856 125 R HN 0.647 nan 8.270 nan 0.000 0.436 126 K N 0.566 120.976 120.400 0.016 0.000 2.147 126 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 126 K C 1.707 178.315 176.600 0.013 0.000 1.049 126 K CA 0.966 57.262 56.287 0.014 0.000 0.936 126 K CB 0.133 32.642 32.500 0.015 0.000 0.722 126 K HN 0.066 nan 8.250 nan 0.000 0.446 127 L N 0.393 121.623 121.223 0.013 0.000 2.492 127 L HA 0.089 4.429 4.340 -0.000 0.000 0.223 127 L C 0.958 177.834 176.870 0.010 0.000 1.132 127 L CA 1.551 56.398 54.840 0.011 0.000 0.850 127 L CB -0.746 41.319 42.059 0.011 0.000 0.966 127 L HN 0.594 nan 8.230 nan 0.000 0.454 128 G N 0.817 109.623 108.800 0.011 0.000 2.246 128 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.273 128 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.273 128 G C 0.194 175.100 174.900 0.010 0.000 1.055 128 G CA 0.549 45.655 45.100 0.010 0.000 0.851 128 G HN 0.374 nan 8.290 nan 0.000 0.500 129 V N -3.704 116.218 119.914 0.013 0.000 3.156 129 V HA 1.105 5.225 4.120 -0.000 0.000 0.310 129 V C 0.498 176.604 176.094 0.020 0.000 1.234 129 V CA -0.274 62.034 62.300 0.014 0.000 1.065 129 V CB 1.774 33.604 31.823 0.012 0.000 1.088 129 V HN 1.704 nan 8.190 nan 0.000 0.451 130 G N -2.134 106.681 108.800 0.025 0.000 2.684 130 G HA2 0.928 4.888 3.960 -0.000 0.000 0.290 130 G HA3 0.928 4.888 3.960 -0.000 0.000 0.290 130 G C -0.527 174.403 174.900 0.050 0.000 1.425 130 G CA -0.007 45.115 45.100 0.037 0.000 0.822 130 G HN 1.840 nan 8.290 nan 0.000 0.482 131 G N -1.315 107.531 108.800 0.076 0.000 2.428 131 G HA2 0.446 4.406 3.960 -0.000 0.000 0.305 131 G HA3 0.446 4.406 3.960 -0.000 0.000 0.305 131 G C -1.290 173.699 174.900 0.150 0.000 1.260 131 G CA -0.737 44.434 45.100 0.117 0.000 0.853 131 G HN 0.593 nan 8.290 nan 0.000 0.480 132 E N 0.419 120.718 120.200 0.164 0.000 2.328 132 E HA 0.092 4.442 4.350 -0.000 0.000 0.265 132 E C -0.269 176.326 176.600 -0.009 0.000 1.057 132 E CA -0.132 56.281 56.400 0.020 0.000 0.916 132 E CB 0.843 30.546 29.700 0.004 0.000 0.993 132 E HN 0.358 nan 8.360 nan 0.000 0.446 133 L N 6.681 127.874 121.223 -0.050 0.000 2.356 133 L HA 0.133 4.473 4.340 -0.000 0.000 0.282 133 L C 0.987 177.832 176.870 -0.042 0.000 1.132 133 L CA -0.192 54.632 54.840 -0.027 0.000 0.923 133 L CB 0.092 42.139 42.059 -0.020 0.000 1.278 133 L HN 0.667 nan 8.230 nan 0.000 0.436 134 I N 3.433 123.994 120.570 -0.014 0.000 2.142 134 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 134 I C 0.852 176.938 176.117 -0.052 0.000 1.078 134 I CA 0.979 62.270 61.300 -0.015 0.000 1.343 134 I CB -0.301 37.716 38.000 0.028 0.000 1.046 134 I HN 0.721 nan 8.210 nan 0.000 0.405 135 C N -1.867 117.398 119.300 -0.059 0.000 3.303 135 C HA 0.494 4.954 4.460 -0.000 0.000 0.340 135 C C -0.671 174.271 174.990 -0.080 0.000 1.274 135 C CA -1.271 57.696 59.018 -0.086 0.000 1.234 135 C CB 1.007 28.671 27.740 -0.128 0.000 1.532 135 C HN 0.249 nan 8.230 nan 0.000 0.483 136 E N 0.407 120.551 120.200 -0.093 0.000 2.266 136 E HA 0.750 5.100 4.350 -0.000 0.000 0.277 136 E C -1.155 175.337 176.600 -0.180 0.000 1.018 136 E CA -0.472 55.897 56.400 -0.051 0.000 0.840 136 E CB 1.829 31.519 29.700 -0.016 0.000 1.082 136 E HN 0.634 nan 8.360 nan 0.000 0.395 137 V N 4.959 124.837 119.914 -0.060 0.000 2.739 137 V HA 0.347 4.467 4.120 -0.000 0.000 0.293 137 V C -1.050 175.268 176.094 0.374 0.000 1.199 137 V CA -0.861 61.389 62.300 -0.082 0.000 0.931 137 V CB 0.779 32.466 31.823 -0.228 0.000 1.052 137 V HN 0.750 nan 8.190 nan 0.000 0.441 138 W N 0.000 121.551 121.300 0.418 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.634 57.345 0.482 0.000 1.226 138 W CB 0.000 29.651 29.460 0.319 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535