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 2b9m_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 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 L N 2.176 123.400 121.223 0.001 0.000 2.544 2 L HA 0.134 4.474 4.340 -0.000 0.000 0.240 2 L C 1.070 177.939 176.870 -0.001 0.000 1.421 2 L CA -0.105 54.735 54.840 -0.001 0.000 1.206 2 L CB -1.125 40.931 42.059 -0.004 0.000 1.463 2 L HN 0.731 nan 8.230 nan 0.000 0.437 3 T N -2.319 112.235 114.554 0.001 0.000 2.962 3 T HA -0.054 4.296 4.350 -0.000 0.000 0.270 3 T C 0.504 175.206 174.700 0.004 0.000 1.088 3 T CA 0.716 62.817 62.100 0.002 0.000 1.127 3 T CB -0.026 68.844 68.868 0.003 0.000 0.883 3 T HN 0.351 nan 8.240 nan 0.000 0.493 4 D N -0.260 120.143 120.400 0.004 0.000 2.548 4 D HA 0.254 4.894 4.640 -0.000 0.000 0.214 4 D C -2.473 173.831 176.300 0.006 0.000 1.345 4 D CA -1.647 52.358 54.000 0.008 0.000 0.945 4 D CB 1.983 42.791 40.800 0.013 0.000 1.499 4 D HN -0.215 nan 8.370 nan 0.000 0.579 5 P HA -0.049 nan 4.420 nan 0.000 0.222 5 P C 1.591 178.893 177.300 0.002 0.000 1.147 5 P CA 0.133 63.233 63.100 -0.001 0.000 0.790 5 P CB 0.587 32.282 31.700 -0.007 0.000 0.780 6 I N -0.448 120.134 120.570 0.020 0.000 2.406 6 I HA -0.117 4.053 4.170 -0.000 0.000 0.249 6 I C 1.786 177.899 176.117 -0.007 0.000 1.122 6 I CA 1.327 62.636 61.300 0.016 0.000 1.431 6 I CB -0.875 37.172 38.000 0.078 0.000 1.087 6 I HN -0.119 nan 8.210 nan 0.000 0.424 7 A N 1.121 123.941 122.820 -0.000 0.000 1.902 7 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 7 A C 2.063 179.636 177.584 -0.018 0.000 1.181 7 A CA 1.953 53.984 52.037 -0.010 0.000 0.623 7 A CB -0.862 18.137 19.000 -0.002 0.000 0.818 7 A HN 0.678 nan 8.150 nan 0.000 0.443 8 D N -0.648 119.744 120.400 -0.012 0.000 2.224 8 D HA -0.177 4.463 4.640 -0.000 0.000 0.205 8 D C 1.882 178.172 176.300 -0.018 0.000 0.965 8 D CA 1.364 55.357 54.000 -0.011 0.000 0.852 8 D CB -0.393 40.406 40.800 -0.001 0.000 0.947 8 D HN 0.503 nan 8.370 nan 0.000 0.494 9 M N 0.464 120.049 119.600 -0.024 0.000 2.067 9 M HA -0.156 4.324 4.480 -0.000 0.000 0.260 9 M C 2.338 178.605 176.300 -0.055 0.000 1.069 9 M CA 1.258 56.536 55.300 -0.036 0.000 1.117 9 M CB -0.145 32.425 32.600 -0.050 0.000 1.334 9 M HN 0.007 nan 8.290 nan 0.000 0.407 10 L N -0.116 121.066 121.223 -0.068 0.000 2.051 10 L HA -0.269 4.071 4.340 -0.000 0.000 0.214 10 L C 2.685 179.505 176.870 -0.083 0.000 1.076 10 L CA 2.172 56.956 54.840 -0.093 0.000 0.758 10 L CB -1.779 40.223 42.059 -0.094 0.000 0.890 10 L HN 0.542 nan 8.230 nan 0.000 0.433 11 T N -2.766 111.754 114.554 -0.058 0.000 2.770 11 T HA -0.121 4.229 4.350 -0.000 0.000 0.258 11 T C 1.997 176.673 174.700 -0.040 0.000 1.039 11 T CA 0.519 62.590 62.100 -0.048 0.000 1.143 11 T CB -0.353 68.494 68.868 -0.034 0.000 0.866 11 T HN 0.174 nan 8.240 nan 0.000 0.428 12 R N 0.618 121.101 120.500 -0.028 0.000 2.185 12 R HA -0.052 4.288 4.340 -0.000 0.000 0.247 12 R C 2.335 178.621 176.300 -0.024 0.000 1.159 12 R CA 1.673 57.762 56.100 -0.018 0.000 0.988 12 R CB -0.777 29.521 30.300 -0.003 0.000 0.871 12 R HN 0.511 nan 8.270 nan 0.000 0.458 13 I N 0.600 121.147 120.570 -0.038 0.000 2.094 13 I HA -0.292 3.878 4.170 -0.000 0.000 0.234 13 I C 2.808 178.905 176.117 -0.033 0.000 1.063 13 I CA 1.213 62.489 61.300 -0.040 0.000 1.328 13 I CB -0.373 37.584 38.000 -0.071 0.000 1.058 13 I HN 0.143 nan 8.210 nan 0.000 0.400 14 R N 1.346 121.812 120.500 -0.057 0.000 2.120 14 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 14 R C 1.578 177.849 176.300 -0.048 0.000 1.123 14 R CA 1.701 57.767 56.100 -0.057 0.000 0.975 14 R CB -1.180 29.065 30.300 -0.091 0.000 0.866 14 R HN 0.368 nan 8.270 nan 0.000 0.446 15 N N 1.274 119.945 118.700 -0.048 0.000 2.188 15 N HA -0.050 4.690 4.740 -0.000 0.000 0.184 15 N C 1.573 177.049 175.510 -0.057 0.000 1.018 15 N CA 1.808 54.826 53.050 -0.053 0.000 0.858 15 N CB -0.169 38.292 38.487 -0.043 0.000 0.989 15 N HN 0.450 nan 8.380 nan 0.000 0.426 16 A N -0.311 122.491 122.820 -0.030 0.000 2.123 16 A HA 0.027 4.347 4.320 -0.000 0.000 0.214 16 A C 2.035 179.631 177.584 0.019 0.000 1.152 16 A CA 1.064 53.094 52.037 -0.013 0.000 0.728 16 A CB -0.400 18.607 19.000 0.011 0.000 0.814 16 A HN 0.276 nan 8.150 nan 0.000 0.464 17 T N -0.711 113.868 114.554 0.041 0.000 2.985 17 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 17 T C 1.963 176.671 174.700 0.013 0.000 1.076 17 T CA 1.256 63.455 62.100 0.165 0.000 1.135 17 T CB -0.092 68.881 68.868 0.176 0.000 0.890 17 T HN 0.404 nan 8.240 nan 0.000 0.480 18 R N 1.100 121.503 120.500 -0.161 0.000 2.115 18 R HA 0.036 4.376 4.340 -0.000 0.000 0.226 18 R C 2.378 178.210 176.300 -0.781 0.000 1.100 18 R CA 0.786 56.673 56.100 -0.355 0.000 0.980 18 R CB -0.352 29.820 30.300 -0.212 0.000 0.875 18 R HN 0.464 nan 8.270 nan 0.000 0.445 19 V N -3.825 115.749 119.914 -0.567 0.000 3.590 19 V HA 0.133 4.253 4.120 -0.000 0.000 0.265 19 V C -0.338 175.475 176.094 -0.468 0.000 1.239 19 V CA -0.293 61.681 62.300 -0.543 0.000 1.117 19 V CB -0.721 30.976 31.823 -0.209 0.000 0.818 19 V HN 0.396 nan 8.190 nan 0.000 0.451 20 Y N -0.797 119.546 120.300 0.073 0.000 3.892 20 Y HA -0.160 4.390 4.550 -0.000 0.000 0.231 20 Y C 0.597 176.588 175.900 0.152 0.000 1.266 20 Y CA -0.076 58.131 58.100 0.179 0.000 1.856 20 Y CB -2.775 35.746 38.460 0.102 0.000 1.578 20 Y HN 0.324 nan 8.280 nan 0.000 0.669 21 K N 2.054 122.564 120.400 0.183 0.000 2.307 21 K HA 0.029 4.349 4.320 -0.000 0.000 0.285 21 K C 1.153 177.851 176.600 0.164 0.000 1.073 21 K CA 0.185 56.551 56.287 0.132 0.000 0.996 21 K CB 0.396 32.937 32.500 0.069 0.000 0.994 21 K HN 0.598 nan 8.250 nan 0.000 0.452 22 E N 0.875 121.176 120.200 0.168 0.000 2.086 22 E HA -0.200 4.150 4.350 -0.000 0.000 0.200 22 E C 0.809 177.570 176.600 0.268 0.000 1.012 22 E CA 1.546 58.051 56.400 0.174 0.000 0.812 22 E CB 0.105 29.873 29.700 0.113 0.000 0.743 22 E HN 0.608 nan 8.360 nan 0.000 0.453 23 S N -0.725 115.117 115.700 0.237 0.000 2.747 23 S HA 0.506 4.976 4.470 -0.000 0.000 0.300 23 S C -0.135 174.499 174.600 0.057 0.000 1.121 23 S CA -0.690 57.635 58.200 0.209 0.000 0.995 23 S CB 2.426 65.748 63.200 0.203 0.000 1.113 23 S HN 0.033 nan 8.310 nan 0.000 0.547 24 T N 0.545 115.077 114.554 -0.037 0.000 3.767 24 T HA 0.301 4.651 4.350 -0.000 0.000 0.360 24 T C -2.186 172.480 174.700 -0.057 0.000 1.181 24 T CA -0.547 61.531 62.100 -0.036 0.000 1.110 24 T CB 0.763 69.625 68.868 -0.010 0.000 1.201 24 T HN 0.665 nan 8.240 nan 0.000 0.474 25 D N 2.145 122.506 120.400 -0.064 0.000 2.345 25 D HA 0.601 5.241 4.640 -0.000 0.000 0.247 25 D C -0.355 175.999 176.300 0.091 0.000 1.108 25 D CA 0.284 54.261 54.000 -0.040 0.000 0.894 25 D CB 1.458 42.070 40.800 -0.313 0.000 1.203 25 D HN 0.335 nan 8.370 nan 0.000 0.430 26 V N 2.942 122.991 119.914 0.225 0.000 3.087 26 V HA 0.409 4.529 4.120 -0.000 0.000 0.306 26 V C -2.455 173.730 176.094 0.151 0.000 1.187 26 V CA -2.129 60.271 62.300 0.167 0.000 0.999 26 V CB 2.637 34.486 31.823 0.044 0.000 1.049 26 V HN 0.436 nan 8.190 nan 0.000 0.431 27 P HA 0.199 nan 4.420 nan 0.000 0.267 27 P C -1.033 176.168 177.300 -0.165 0.000 1.200 27 P CA 0.071 63.056 63.100 -0.193 0.000 0.772 27 P CB 0.450 32.074 31.700 -0.127 0.000 0.855 28 A N 2.081 124.751 122.820 -0.250 0.000 2.343 28 A HA 0.498 4.818 4.320 -0.000 0.000 0.305 28 A C 0.174 177.702 177.584 -0.093 0.000 1.308 28 A CA 0.228 52.184 52.037 -0.135 0.000 0.949 28 A CB -0.493 18.428 19.000 -0.131 0.000 1.148 28 A HN 0.392 nan 8.150 nan 0.000 0.545 29 S N 1.506 117.172 115.700 -0.057 0.000 2.546 29 S HA 0.410 4.880 4.470 -0.000 0.000 0.272 29 S C 0.961 175.558 174.600 -0.005 0.000 1.140 29 S CA -0.711 57.477 58.200 -0.020 0.000 0.920 29 S CB 1.028 64.230 63.200 0.004 0.000 1.083 29 S HN 0.748 nan 8.310 nan 0.000 0.476 30 R N 1.420 121.931 120.500 0.019 0.000 2.117 30 R HA -0.103 4.237 4.340 -0.000 0.000 0.243 30 R C 1.666 177.992 176.300 0.044 0.000 1.143 30 R CA 2.118 58.233 56.100 0.024 0.000 0.968 30 R CB -0.328 29.996 30.300 0.040 0.000 0.863 30 R HN 0.703 nan 8.270 nan 0.000 0.444 31 F N 2.207 122.121 119.950 -0.060 0.000 2.149 31 F HA -0.084 4.443 4.527 -0.000 0.000 0.294 31 F C 2.104 177.856 175.800 -0.081 0.000 1.095 31 F CA 1.361 59.323 58.000 -0.064 0.000 1.276 31 F CB -0.089 38.879 39.000 -0.054 0.000 1.023 31 F HN -0.166 nan 8.300 nan 0.000 0.480 32 K N -0.077 120.219 120.400 -0.173 0.000 2.365 32 K HA -0.148 4.172 4.320 -0.000 0.000 0.199 32 K C 1.881 178.312 176.600 -0.281 0.000 1.045 32 K CA 1.367 57.488 56.287 -0.278 0.000 0.962 32 K CB -0.475 31.964 32.500 -0.101 0.000 0.759 32 K HN 0.307 nan 8.250 nan 0.000 0.469 33 E N 1.911 121.972 120.200 -0.233 0.000 2.107 33 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 33 E C 1.456 177.830 176.600 -0.376 0.000 0.982 33 E CA 0.976 57.213 56.400 -0.273 0.000 0.809 33 E CB 0.121 29.717 29.700 -0.172 0.000 0.756 33 E HN 0.471 nan 8.360 nan 0.000 0.459 34 E N 0.114 120.117 120.200 -0.329 0.000 2.347 34 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 34 E C 1.982 178.361 176.600 -0.369 0.000 1.008 34 E CA 0.094 56.304 56.400 -0.316 0.000 0.852 34 E CB 0.186 29.755 29.700 -0.219 0.000 0.783 34 E HN 0.273 nan 8.360 nan 0.000 0.505 35 I N 0.863 121.154 120.570 -0.465 0.000 2.162 35 I HA -0.241 3.929 4.170 -0.000 0.000 0.238 35 I C 2.448 178.393 176.117 -0.287 0.000 1.076 35 I CA 1.020 62.080 61.300 -0.399 0.000 1.353 35 I CB -1.318 36.424 38.000 -0.429 0.000 1.063 35 I HN 0.155 nan 8.210 nan 0.000 0.408 36 L N -0.479 120.564 121.223 -0.300 0.000 2.362 36 L HA 0.025 4.365 4.340 -0.000 0.000 0.219 36 L C 2.436 179.112 176.870 -0.324 0.000 1.134 36 L CA 1.389 56.076 54.840 -0.256 0.000 0.807 36 L CB -1.167 40.756 42.059 -0.227 0.000 0.927 36 L HN 0.105 nan 8.230 nan 0.000 0.447 37 R N 1.304 121.531 120.500 -0.456 0.000 2.075 37 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 37 R C 1.871 178.091 176.300 -0.133 0.000 1.126 37 R CA 1.559 57.428 56.100 -0.384 0.000 0.963 37 R CB -0.187 29.894 30.300 -0.365 0.000 0.858 37 R HN 0.458 nan 8.270 nan 0.000 0.435 38 I N 1.512 122.001 120.570 -0.135 0.000 3.564 38 I HA -0.116 4.054 4.170 -0.000 0.000 0.294 38 I C 1.937 178.050 176.117 -0.007 0.000 1.289 38 I CA 0.260 61.526 61.300 -0.058 0.000 1.325 38 I CB -0.310 37.643 38.000 -0.079 0.000 1.039 38 I HN 0.162 nan 8.210 nan 0.000 0.474 39 L N 0.794 122.000 121.223 -0.028 0.000 2.102 39 L HA 0.020 4.360 4.340 -0.000 0.000 0.202 39 L C 2.656 179.616 176.870 0.149 0.000 1.076 39 L CA 1.518 56.388 54.840 0.051 0.000 0.761 39 L CB -0.986 41.054 42.059 -0.030 0.000 0.921 39 L HN 0.172 nan 8.230 nan 0.000 0.444 40 A N -0.491 122.398 122.820 0.115 0.000 1.970 40 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 40 A C 2.330 179.984 177.584 0.117 0.000 1.170 40 A CA 0.756 52.884 52.037 0.152 0.000 0.645 40 A CB -0.424 18.722 19.000 0.244 0.000 0.816 40 A HN 0.269 nan 8.150 nan 0.000 0.447 41 R N -0.013 120.545 120.500 0.096 0.000 2.235 41 R HA -0.046 4.294 4.340 -0.000 0.000 0.213 41 R C 0.003 176.339 176.300 0.061 0.000 1.059 41 R CA 1.203 57.346 56.100 0.071 0.000 0.997 41 R CB -0.008 30.324 30.300 0.053 0.000 0.884 41 R HN 0.397 nan 8.270 nan 0.000 0.462 42 E N -0.407 119.844 120.200 0.085 0.000 2.603 42 E HA 0.212 4.562 4.350 -0.000 0.000 0.211 42 E C 0.689 177.298 176.600 0.015 0.000 0.995 42 E CA 0.439 56.882 56.400 0.072 0.000 0.990 42 E CB 1.123 30.900 29.700 0.127 0.000 1.036 42 E HN 0.489 nan 8.360 nan 0.000 0.475 43 G N 0.961 109.776 108.800 0.025 0.000 3.050 43 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.234 43 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.234 43 G C 0.535 175.466 174.900 0.051 0.000 1.521 43 G CA -0.202 44.870 45.100 -0.046 0.000 1.090 43 G HN 0.080 nan 8.290 nan 0.000 0.556 44 F N 0.041 119.998 119.950 0.013 0.000 2.093 44 F HA -0.327 4.200 4.527 -0.000 0.000 0.422 44 F C 1.616 177.412 175.800 -0.005 0.000 1.007 44 F CA 3.215 61.218 58.000 0.005 0.000 1.756 44 F CB -1.635 37.365 39.000 0.001 0.000 0.985 44 F HN 1.105 nan 8.300 nan 0.000 0.233 45 I N -0.454 120.252 120.570 0.228 0.000 2.365 45 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 45 I C 0.835 177.019 176.117 0.113 0.000 1.004 45 I CA -0.690 60.689 61.300 0.131 0.000 1.311 45 I CB 1.577 39.643 38.000 0.109 0.000 1.401 45 I HN 0.231 nan 8.210 nan 0.000 0.491 46 K N 4.112 124.565 120.400 0.088 0.000 2.211 46 K HA 0.185 4.505 4.320 -0.000 0.000 0.203 46 K C 0.693 177.375 176.600 0.137 0.000 1.050 46 K CA 0.882 57.215 56.287 0.077 0.000 0.945 46 K CB -0.026 32.489 32.500 0.025 0.000 0.732 46 K HN 0.991 nan 8.250 nan 0.000 0.451 47 G N -0.107 108.833 108.800 0.233 0.000 2.633 47 G HA2 0.297 4.257 3.960 -0.000 0.000 0.299 47 G HA3 0.297 4.257 3.960 -0.000 0.000 0.299 47 G C -1.790 173.198 174.900 0.148 0.000 1.501 47 G CA -0.937 44.306 45.100 0.239 0.000 0.887 47 G HN 0.132 nan 8.290 nan 0.000 0.561 48 Y N 0.320 120.619 120.300 -0.002 0.000 2.567 48 Y HA 0.905 5.455 4.550 -0.000 0.000 0.333 48 Y C 0.029 175.880 175.900 -0.081 0.000 1.106 48 Y CA -0.958 57.076 58.100 -0.111 0.000 1.157 48 Y CB 1.941 40.357 38.460 -0.074 0.000 1.277 48 Y HN 0.872 nan 8.280 nan 0.000 0.490 49 E N 0.017 120.200 120.200 -0.029 0.000 2.377 49 E HA 0.588 4.938 4.350 -0.000 0.000 0.266 49 E C -1.922 174.717 176.600 0.066 0.000 1.111 49 E CA -1.275 55.095 56.400 -0.050 0.000 0.889 49 E CB 0.828 30.479 29.700 -0.083 0.000 1.644 49 E HN 0.527 nan 8.360 nan 0.000 0.464 50 R N 0.136 120.664 120.500 0.048 0.000 2.435 50 R HA 0.672 5.012 4.340 -0.000 0.000 0.308 50 R C -1.243 175.088 176.300 0.052 0.000 0.975 50 R CA -0.533 55.606 56.100 0.064 0.000 0.867 50 R CB 1.978 32.321 30.300 0.071 0.000 1.171 50 R HN 0.383 nan 8.270 nan 0.000 0.470 51 V N 2.123 122.075 119.914 0.064 0.000 2.732 51 V HA 0.377 4.497 4.120 -0.000 0.000 0.310 51 V C -0.266 175.881 176.094 0.089 0.000 1.053 51 V CA -0.857 61.476 62.300 0.056 0.000 0.957 51 V CB 2.056 33.896 31.823 0.028 0.000 1.018 51 V HN 0.612 nan 8.190 nan 0.000 0.452 52 D N 2.280 122.720 120.400 0.066 0.000 2.274 52 D HA 0.425 5.065 4.640 -0.000 0.000 0.239 52 D C -0.651 175.689 176.300 0.067 0.000 1.104 52 D CA -0.024 54.023 54.000 0.077 0.000 0.840 52 D CB 1.940 42.771 40.800 0.052 0.000 1.100 52 D HN 0.217 nan 8.370 nan 0.000 0.477 53 V N 3.183 123.162 119.914 0.108 0.000 2.350 53 V HA 0.134 4.254 4.120 -0.000 0.000 0.285 53 V C 0.134 176.277 176.094 0.081 0.000 1.014 53 V CA -0.593 61.744 62.300 0.062 0.000 0.831 53 V CB 1.394 33.213 31.823 -0.007 0.000 1.000 53 V HN 0.504 nan 8.190 nan 0.000 0.433 54 D N 4.141 124.567 120.400 0.043 0.000 2.462 54 D HA -0.227 4.413 4.640 -0.000 0.000 0.172 54 D C 1.327 177.651 176.300 0.040 0.000 1.218 54 D CA 2.595 56.618 54.000 0.039 0.000 1.131 54 D CB -1.230 39.596 40.800 0.044 0.000 1.155 54 D HN 1.200 nan 8.370 nan 0.000 0.443 55 G N -0.946 107.885 108.800 0.051 0.000 3.345 55 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.199 55 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.199 55 G C -0.328 174.602 174.900 0.050 0.000 1.057 55 G CA -0.010 45.115 45.100 0.042 0.000 0.865 55 G HN 0.331 nan 8.290 nan 0.000 0.449 56 K N 3.333 123.774 120.400 0.067 0.000 2.436 56 K HA 0.413 4.733 4.320 -0.000 0.000 0.282 56 K C -2.213 174.439 176.600 0.086 0.000 1.044 56 K CA -0.825 55.498 56.287 0.060 0.000 1.028 56 K CB 0.689 33.232 32.500 0.072 0.000 0.919 56 K HN 0.244 nan 8.250 nan 0.000 0.474 57 P HA -0.036 nan 4.420 nan 0.000 0.268 57 P C -1.120 176.180 177.300 0.000 0.000 1.205 57 P CA 0.188 63.309 63.100 0.035 0.000 0.771 57 P CB 0.380 32.080 31.700 -0.001 0.000 0.858 58 Y N 0.699 120.999 120.300 -0.001 0.000 2.504 58 Y HA 0.415 4.965 4.550 -0.000 0.000 0.344 58 Y C -0.266 175.628 175.900 -0.009 0.000 1.023 58 Y CA -0.986 57.110 58.100 -0.007 0.000 1.020 58 Y CB 2.228 40.682 38.460 -0.009 0.000 1.282 58 Y HN 0.161 nan 8.280 nan 0.000 0.454 59 L N 5.545 126.889 121.223 0.202 0.000 2.264 59 L HA 0.533 4.873 4.340 -0.000 0.000 0.287 59 L C -0.572 176.356 176.870 0.098 0.000 1.039 59 L CA -0.403 54.502 54.840 0.107 0.000 0.829 59 L CB 0.670 42.748 42.059 0.031 0.000 1.211 59 L HN 0.597 nan 8.230 nan 0.000 0.427 60 R N 3.223 123.740 120.500 0.028 0.000 2.532 60 R HA 0.781 5.121 4.340 -0.000 0.000 0.295 60 R C -1.529 174.642 176.300 -0.215 0.000 0.968 60 R CA -0.476 55.574 56.100 -0.085 0.000 0.916 60 R CB 1.899 32.128 30.300 -0.117 0.000 1.124 60 R HN 0.387 nan 8.270 nan 0.000 0.463 61 V N 3.589 123.333 119.914 -0.285 0.000 3.040 61 V HA 0.491 4.611 4.120 -0.000 0.000 0.312 61 V C -1.442 174.384 176.094 -0.447 0.000 1.115 61 V CA -0.784 61.328 62.300 -0.315 0.000 0.998 61 V CB 2.055 33.821 31.823 -0.095 0.000 1.042 61 V HN 0.677 nan 8.190 nan 0.000 0.433 62 Y N 3.046 123.362 120.300 0.027 0.000 2.393 62 Y HA 0.650 5.200 4.550 -0.000 0.000 0.341 62 Y C 0.375 176.259 175.900 -0.026 0.000 0.988 62 Y CA -1.271 56.828 58.100 -0.003 0.000 1.078 62 Y CB 1.080 39.528 38.460 -0.019 0.000 1.203 62 Y HN 0.398 nan 8.280 nan 0.000 0.453 63 L N 0.590 121.866 121.223 0.088 0.000 2.506 63 L HA 0.536 4.876 4.340 -0.000 0.000 0.199 63 L C -0.227 176.516 176.870 -0.212 0.000 1.178 63 L CA -0.755 54.052 54.840 -0.054 0.000 0.868 63 L CB 0.048 42.071 42.059 -0.060 0.000 1.451 63 L HN 0.771 nan 8.230 nan 0.000 0.526 64 K N -1.297 118.843 120.400 -0.433 0.000 2.579 64 K HA 0.421 4.741 4.320 -0.000 0.000 0.257 64 K C -1.572 174.757 176.600 -0.452 0.000 0.950 64 K CA -0.383 55.651 56.287 -0.420 0.000 0.862 64 K CB 1.557 33.991 32.500 -0.109 0.000 1.317 64 K HN 0.700 nan 8.250 nan 0.000 0.436 65 Y N 0.917 121.250 120.300 0.056 0.000 2.083 65 Y HA 0.525 5.075 4.550 -0.000 0.000 0.070 65 Y C 1.132 177.032 175.900 -0.000 0.000 1.141 65 Y CA -0.069 58.054 58.100 0.038 0.000 1.707 65 Y CB -0.234 38.257 38.460 0.051 0.000 1.113 65 Y HN 0.614 nan 8.280 nan 0.000 0.185 66 G N -0.332 108.667 108.800 0.332 0.000 2.352 66 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.204 66 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.204 66 G C -2.325 172.610 174.900 0.057 0.000 1.004 66 G CA -0.262 44.922 45.100 0.139 0.000 0.648 66 G HN 0.578 nan 8.290 nan 0.000 0.491 67 P HA 0.406 nan 4.420 nan 0.000 0.274 67 P C -0.188 177.104 177.300 -0.012 0.000 1.470 67 P CA -0.337 62.771 63.100 0.013 0.000 1.001 67 P CB 0.789 32.499 31.700 0.018 0.000 1.332 68 R N 4.538 125.023 120.500 -0.023 0.000 2.489 68 R HA 0.173 4.513 4.340 -0.000 0.000 0.287 68 R C 0.506 176.792 176.300 -0.023 0.000 1.053 68 R CA 0.263 56.340 56.100 -0.038 0.000 1.036 68 R CB 0.447 30.723 30.300 -0.040 0.000 0.966 68 R HN 0.644 nan 8.270 nan 0.000 0.432 69 R N 2.048 122.535 120.500 -0.023 0.000 2.906 69 R HA 0.427 4.767 4.340 -0.000 0.000 0.258 69 R C -0.838 175.456 176.300 -0.010 0.000 1.156 69 R CA -1.002 55.091 56.100 -0.012 0.000 0.996 69 R CB 0.578 30.874 30.300 -0.007 0.000 1.259 69 R HN 0.467 nan 8.270 nan 0.000 0.462 70 Q N -1.727 118.070 119.800 -0.004 0.000 2.696 70 Q HA -0.156 4.184 4.340 -0.000 0.000 0.031 70 Q C 0.311 176.310 176.000 -0.002 0.000 1.551 70 Q CA 1.253 57.056 55.803 -0.001 0.000 0.218 70 Q CB -0.785 27.953 28.738 0.001 0.000 3.220 70 Q HN 1.073 nan 8.270 nan 0.000 0.312 71 G N 0.889 109.690 108.800 0.000 0.000 2.664 71 G HA2 0.133 4.093 3.960 -0.000 0.000 0.216 71 G HA3 0.133 4.093 3.960 -0.000 0.000 0.216 71 G C -1.714 173.187 174.900 0.001 0.000 1.243 71 G CA 0.547 45.647 45.100 0.000 0.000 0.859 71 G HN 0.494 nan 8.290 nan 0.000 0.574 72 P HA 0.231 nan 4.420 nan 0.000 0.268 72 P C -0.956 176.348 177.300 0.006 0.000 1.282 72 P CA 0.410 63.513 63.100 0.005 0.000 0.880 72 P CB 0.377 32.081 31.700 0.007 0.000 0.971 73 D N 3.419 123.823 120.400 0.005 0.000 5.148 73 D HA -0.112 4.528 4.640 -0.000 0.000 0.234 73 D C -1.834 174.466 176.300 0.000 0.000 1.348 73 D CA -0.127 53.877 54.000 0.006 0.000 1.228 73 D CB -0.188 40.619 40.800 0.012 0.000 0.664 73 D HN 0.178 nan 8.370 nan 0.000 0.328 74 P HA 0.062 nan 4.420 nan 0.000 0.224 74 P C -0.464 176.813 177.300 -0.039 0.000 1.190 74 P CA 0.314 63.401 63.100 -0.023 0.000 0.644 74 P CB 0.129 31.812 31.700 -0.029 0.000 0.895 75 R N -2.331 118.120 120.500 -0.081 0.000 1.270 75 R HA -0.097 4.243 4.340 -0.000 0.000 0.409 75 R C -2.350 173.851 176.300 -0.165 0.000 1.343 75 R CA -0.493 55.508 56.100 -0.164 0.000 1.285 75 R CB -2.480 27.780 30.300 -0.065 0.000 3.625 75 R HN 0.338 nan 8.270 nan 0.000 0.485 76 P HA -0.099 nan 4.420 nan 0.000 0.271 76 P C 0.462 177.705 177.300 -0.094 0.000 1.233 76 P CA -0.072 62.925 63.100 -0.172 0.000 0.795 76 P CB 0.526 32.083 31.700 -0.239 0.000 0.936 77 E N 0.306 120.515 120.200 0.014 0.000 3.753 77 E HA 0.054 4.404 4.350 -0.000 0.000 0.554 77 E C -0.289 176.403 176.600 0.153 0.000 0.301 77 E CA 0.241 56.692 56.400 0.085 0.000 3.317 77 E CB 0.248 30.004 29.700 0.093 0.000 2.350 77 E HN 0.321 nan 8.360 nan 0.000 0.382 78 Q N 0.096 120.048 119.800 0.253 0.000 2.281 78 Q HA 0.207 4.547 4.340 -0.000 0.000 0.263 78 Q C 0.497 176.680 176.000 0.305 0.000 0.989 78 Q CA -0.157 55.856 55.803 0.349 0.000 0.852 78 Q CB 2.054 31.001 28.738 0.349 0.000 1.337 78 Q HN 0.316 nan 8.270 nan 0.000 0.418 79 V N 1.626 121.714 119.914 0.290 0.000 2.300 79 V HA -0.045 4.075 4.120 -0.000 0.000 0.241 79 V C 1.041 177.385 176.094 0.416 0.000 1.034 79 V CA 1.054 63.485 62.300 0.220 0.000 1.021 79 V CB -0.054 31.837 31.823 0.112 0.000 0.662 79 V HN 0.656 nan 8.190 nan 0.000 0.458 80 I N 0.934 121.754 120.570 0.416 0.000 2.501 80 I HA 0.025 4.195 4.170 -0.000 0.000 0.305 80 I C 1.376 177.557 176.117 0.105 0.000 1.197 80 I CA 0.534 61.987 61.300 0.256 0.000 1.793 80 I CB -0.766 37.283 38.000 0.082 0.000 1.521 80 I HN 0.231 nan 8.210 nan 0.000 0.843 81 H N 2.745 121.799 119.070 -0.026 0.000 2.317 81 H HA 0.014 4.570 4.556 -0.000 0.000 0.304 81 H C 0.425 175.543 175.328 -0.349 0.000 1.067 81 H CA 1.330 57.261 56.048 -0.196 0.000 1.352 81 H CB 0.305 29.896 29.762 -0.285 0.000 1.398 81 H HN 0.582 nan 8.280 nan 0.000 0.510 82 H N -0.315 118.339 119.070 -0.694 0.000 3.078 82 H HA 0.298 4.854 4.556 -0.000 0.000 0.319 82 H C -1.471 173.621 175.328 -0.394 0.000 0.995 82 H CA -0.751 54.919 56.048 -0.630 0.000 1.417 82 H CB 0.021 29.302 29.762 -0.801 0.000 1.598 82 H HN 0.317 nan 8.280 nan 0.000 0.515 83 I N 6.055 126.251 120.570 -0.623 0.000 2.339 83 I HA 0.538 4.708 4.170 -0.000 0.000 0.290 83 I C -1.266 174.544 176.117 -0.512 0.000 0.994 83 I CA -0.604 60.385 61.300 -0.519 0.000 1.191 83 I CB 0.238 38.032 38.000 -0.345 0.000 1.343 83 I HN 0.692 nan 8.210 nan 0.000 0.458 84 R N 6.456 126.701 120.500 -0.425 0.000 2.594 84 R HA 0.413 4.753 4.340 -0.000 0.000 0.265 84 R C -1.692 174.547 176.300 -0.102 0.000 1.070 84 R CA -0.843 55.120 56.100 -0.228 0.000 0.909 84 R CB 1.594 31.787 30.300 -0.177 0.000 1.243 84 R HN 0.766 nan 8.270 nan 0.000 0.455 85 R N 1.851 122.321 120.500 -0.051 0.000 2.679 85 R HA 0.285 4.625 4.340 -0.000 0.000 0.269 85 R C 0.737 177.044 176.300 0.011 0.000 1.076 85 R CA 0.366 56.453 56.100 -0.020 0.000 1.160 85 R CB 0.402 30.696 30.300 -0.010 0.000 1.054 85 R HN 0.687 nan 8.270 nan 0.000 0.507 86 I N -0.483 120.097 120.570 0.016 0.000 3.790 86 I HA 0.148 4.318 4.170 -0.000 0.000 0.305 86 I C 0.103 176.241 176.117 0.034 0.000 1.253 86 I CA 0.420 61.738 61.300 0.031 0.000 1.355 86 I CB 0.616 38.635 38.000 0.031 0.000 1.137 86 I HN 0.333 nan 8.210 nan 0.000 0.435 87 S N 2.024 117.742 115.700 0.030 0.000 2.468 87 S HA 0.313 4.782 4.470 -0.000 0.000 0.190 87 S C -0.064 174.560 174.600 0.041 0.000 1.445 87 S CA -0.645 57.581 58.200 0.044 0.000 1.084 87 S CB -0.156 63.070 63.200 0.045 0.000 1.175 87 S HN 0.091 nan 8.310 nan 0.000 0.484 88 K N 2.750 123.171 120.400 0.036 0.000 2.447 88 K HA 0.094 4.414 4.320 -0.000 0.000 0.281 88 K C -2.508 174.111 176.600 0.031 0.000 1.031 88 K CA -1.369 54.935 56.287 0.029 0.000 1.019 88 K CB 0.010 32.526 32.500 0.026 0.000 0.918 88 K HN 0.126 nan 8.250 nan 0.000 0.476 89 P HA -0.133 nan 4.420 nan 0.000 0.221 89 P C 0.232 177.544 177.300 0.020 0.000 1.287 89 P CA 0.827 63.941 63.100 0.024 0.000 1.317 89 P CB -0.011 31.699 31.700 0.016 0.000 1.721 90 G N 1.628 110.443 108.800 0.025 0.000 4.366 90 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.194 90 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.194 90 G C 0.036 174.949 174.900 0.022 0.000 1.275 90 G CA -0.464 44.647 45.100 0.018 0.000 0.847 90 G HN 0.370 nan 8.290 nan 0.000 0.299 91 R N 1.392 121.910 120.500 0.031 0.000 2.346 91 R HA 0.545 4.885 4.340 -0.000 0.000 0.309 91 R C -0.794 175.546 176.300 0.067 0.000 1.119 91 R CA -0.601 55.523 56.100 0.040 0.000 1.112 91 R CB 0.472 30.793 30.300 0.035 0.000 1.132 91 R HN 0.055 nan 8.270 nan 0.000 0.538 92 R N 2.034 122.592 120.500 0.097 0.000 2.196 92 R HA 0.208 4.548 4.340 -0.000 0.000 0.340 92 R C -0.514 175.943 176.300 0.262 0.000 1.043 92 R CA -0.244 55.972 56.100 0.193 0.000 0.883 92 R CB 1.331 31.815 30.300 0.306 0.000 1.078 92 R HN 0.218 nan 8.270 nan 0.000 0.462 93 V N 5.548 125.577 119.914 0.192 0.000 2.389 93 V HA 0.176 4.296 4.120 -0.000 0.000 0.264 93 V C -0.529 175.686 176.094 0.201 0.000 1.049 93 V CA -0.472 61.931 62.300 0.172 0.000 0.932 93 V CB 0.058 31.933 31.823 0.086 0.000 1.011 93 V HN 0.544 nan 8.190 nan 0.000 0.475 94 Y N 4.650 124.953 120.300 0.006 0.000 2.369 94 Y HA 0.608 5.158 4.550 -0.000 0.000 0.337 94 Y C 0.251 176.155 175.900 0.007 0.000 0.961 94 Y CA -0.750 57.353 58.100 0.004 0.000 1.186 94 Y CB 1.805 40.264 38.460 -0.002 0.000 1.139 94 Y HN 0.572 nan 8.280 nan 0.000 0.494 95 V N 0.625 120.587 119.914 0.080 0.000 3.102 95 V HA 1.112 5.232 4.120 -0.000 0.000 0.312 95 V C -0.265 175.849 176.094 0.033 0.000 1.135 95 V CA -0.228 62.106 62.300 0.056 0.000 1.022 95 V CB 1.841 33.687 31.823 0.039 0.000 1.056 95 V HN 0.712 nan 8.190 nan 0.000 0.436 96 G N -0.374 108.445 108.800 0.032 0.000 3.354 96 G HA2 0.524 4.484 3.960 -0.000 0.000 0.174 96 G HA3 0.524 4.484 3.960 -0.000 0.000 0.174 96 G C 0.601 175.513 174.900 0.020 0.000 1.140 96 G CA 0.259 45.373 45.100 0.024 0.000 0.897 96 G HN 1.636 nan 8.290 nan 0.000 0.685 97 V N 1.068 120.993 119.914 0.019 0.000 2.441 97 V HA -0.315 3.805 4.120 -0.000 0.000 0.203 97 V C 2.163 178.266 176.094 0.015 0.000 0.896 97 V CA 4.234 66.544 62.300 0.016 0.000 1.107 97 V CB -0.278 31.554 31.823 0.016 0.000 0.867 97 V HN 1.020 nan 8.190 nan 0.000 0.528 98 K N 0.337 120.746 120.400 0.015 0.000 2.399 98 K HA 0.181 4.501 4.320 -0.000 0.000 0.204 98 K C 1.064 177.674 176.600 0.016 0.000 1.023 98 K CA 1.001 57.297 56.287 0.014 0.000 1.127 98 K CB 0.064 32.571 32.500 0.012 0.000 0.856 98 K HN 0.827 nan 8.250 nan 0.000 0.514 99 E N 1.417 121.628 120.200 0.018 0.000 2.405 99 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 99 E C -0.333 176.279 176.600 0.020 0.000 1.149 99 E CA -0.129 56.282 56.400 0.019 0.000 0.933 99 E CB -0.472 29.242 29.700 0.023 0.000 1.028 99 E HN 0.362 nan 8.360 nan 0.000 0.487 100 I N 0.714 121.296 120.570 0.019 0.000 2.496 100 I HA 0.061 4.231 4.170 -0.000 0.000 0.285 100 I C -1.560 174.570 176.117 0.021 0.000 1.080 100 I CA -1.594 59.719 61.300 0.022 0.000 1.404 100 I CB 0.274 38.288 38.000 0.023 0.000 1.403 100 I HN -0.139 nan 8.210 nan 0.000 0.539 101 P HA 0.083 nan 4.420 nan 0.000 0.245 101 P C -0.418 176.890 177.300 0.014 0.000 1.206 101 P CA -0.268 62.843 63.100 0.018 0.000 0.781 101 P CB 0.280 31.994 31.700 0.023 0.000 0.994 102 R N -0.458 120.054 120.500 0.021 0.000 2.873 102 R HA -0.073 4.267 4.340 -0.000 0.000 0.281 102 R C -0.515 175.792 176.300 0.012 0.000 0.933 102 R CA -0.174 55.937 56.100 0.019 0.000 0.712 102 R CB -2.304 28.001 30.300 0.008 0.000 1.780 102 R HN 0.059 nan 8.270 nan 0.000 0.488 103 V N 2.892 122.827 119.914 0.035 0.000 2.655 103 V HA 0.060 4.180 4.120 -0.000 0.000 0.300 103 V C 1.579 177.666 176.094 -0.011 0.000 1.044 103 V CA -0.290 62.026 62.300 0.026 0.000 1.095 103 V CB 1.157 33.049 31.823 0.116 0.000 0.952 103 V HN 0.661 nan 8.190 nan 0.000 0.485 104 R N 2.110 122.531 120.500 -0.132 0.000 3.516 104 R HA -0.190 4.150 4.340 -0.000 0.000 0.271 104 R C 0.757 177.006 176.300 -0.085 0.000 1.098 104 R CA 0.775 56.766 56.100 -0.182 0.000 0.732 104 R CB -1.699 28.498 30.300 -0.172 0.000 1.152 104 R HN 0.888 nan 8.270 nan 0.000 0.455 105 R N -0.451 120.009 120.500 -0.065 0.000 3.034 105 R HA -0.281 4.059 4.340 -0.000 0.000 0.237 105 R C 1.156 177.445 176.300 -0.018 0.000 0.861 105 R CA 2.154 58.231 56.100 -0.038 0.000 0.588 105 R CB -1.619 28.653 30.300 -0.046 0.000 1.035 105 R HN 0.935 nan 8.270 nan 0.000 0.488 106 G N -1.405 107.395 108.800 -0.001 0.000 2.428 106 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.199 106 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.199 106 G C 0.472 175.388 174.900 0.027 0.000 1.005 106 G CA 0.064 45.170 45.100 0.011 0.000 0.671 106 G HN 0.674 nan 8.290 nan 0.000 0.485 107 L N -0.875 120.372 121.223 0.039 0.000 2.966 107 L HA 0.744 5.084 4.340 -0.000 0.000 0.262 107 L C 0.920 177.875 176.870 0.142 0.000 1.165 107 L CA 0.313 55.194 54.840 0.068 0.000 0.978 107 L CB 0.534 42.626 42.059 0.055 0.000 1.337 107 L HN 0.407 nan 8.230 nan 0.000 0.563 108 G N 1.653 110.552 108.800 0.165 0.000 2.400 108 G HA2 0.649 4.609 3.960 -0.000 0.000 0.333 108 G HA3 0.649 4.609 3.960 -0.000 0.000 0.333 108 G C -0.669 174.377 174.900 0.244 0.000 1.143 108 G CA -0.662 44.617 45.100 0.298 0.000 0.914 108 G HN 0.287 nan 8.290 nan 0.000 0.480 109 I N -0.216 120.538 120.570 0.308 0.000 2.488 109 I HA 0.855 5.025 4.170 -0.000 0.000 0.299 109 I C 0.112 176.323 176.117 0.158 0.000 0.984 109 I CA -1.029 60.403 61.300 0.221 0.000 1.250 109 I CB 2.243 40.407 38.000 0.272 0.000 1.389 109 I HN 0.530 nan 8.210 nan 0.000 0.488 110 A N 6.868 129.750 122.820 0.103 0.000 2.342 110 A HA 0.831 5.151 4.320 -0.000 0.000 0.323 110 A C -0.680 176.927 177.584 0.038 0.000 1.125 110 A CA -0.694 51.383 52.037 0.067 0.000 0.785 110 A CB 0.845 19.881 19.000 0.059 0.000 1.221 110 A HN 0.733 nan 8.150 nan 0.000 0.463 111 I N 2.163 122.740 120.570 0.012 0.000 2.404 111 I HA 0.528 4.698 4.170 -0.000 0.000 0.293 111 I C -0.571 175.545 176.117 -0.002 0.000 0.992 111 I CA -0.376 60.919 61.300 -0.008 0.000 1.149 111 I CB 1.562 39.535 38.000 -0.046 0.000 1.315 111 I HN 0.548 nan 8.210 nan 0.000 0.446 112 L N 4.317 125.542 121.223 0.003 0.000 2.436 112 L HA 0.434 4.774 4.340 -0.000 0.000 0.268 112 L C -0.464 176.420 176.870 0.023 0.000 0.974 112 L CA -0.347 54.494 54.840 0.001 0.000 0.826 112 L CB 2.316 44.373 42.059 -0.004 0.000 1.291 112 L HN 0.575 nan 8.230 nan 0.000 0.406 113 S N 2.291 118.004 115.700 0.023 0.000 2.543 113 S HA 0.364 4.834 4.470 -0.000 0.000 0.299 113 S C 0.091 174.676 174.600 -0.024 0.000 1.125 113 S CA -0.349 57.886 58.200 0.058 0.000 1.098 113 S CB 0.116 63.377 63.200 0.101 0.000 1.063 113 S HN 0.738 nan 8.310 nan 0.000 0.493 114 T N 1.254 115.809 114.554 0.000 0.000 2.902 114 T HA 0.361 4.711 4.350 -0.000 0.000 0.287 114 T C 1.310 176.010 174.700 -0.000 0.000 1.048 114 T CA -0.249 61.845 62.100 -0.011 0.000 0.941 114 T CB 0.666 69.534 68.868 0.001 0.000 1.432 114 T HN 0.298 nan 8.240 nan 0.000 0.586 115 S N -0.832 114.870 115.700 0.003 0.000 2.603 115 S HA 0.093 4.563 4.470 -0.000 0.000 0.229 115 S C 0.941 175.549 174.600 0.013 0.000 0.972 115 S CA 0.349 58.553 58.200 0.007 0.000 0.935 115 S CB -0.633 62.573 63.200 0.009 0.000 0.769 115 S HN 0.579 nan 8.310 nan 0.000 0.536 116 K N 1.011 121.422 120.400 0.018 0.000 2.699 116 K HA 0.430 4.750 4.320 -0.000 0.000 0.210 116 K C 0.882 177.500 176.600 0.031 0.000 1.076 116 K CA 0.349 56.648 56.287 0.021 0.000 1.109 116 K CB 0.365 32.876 32.500 0.017 0.000 0.862 116 K HN 0.293 nan 8.250 nan 0.000 0.470 117 G N -0.394 108.435 108.800 0.047 0.000 2.523 117 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.271 117 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.271 117 G C -0.667 174.288 174.900 0.091 0.000 1.146 117 G CA -0.260 44.888 45.100 0.082 0.000 0.961 117 G HN 0.070 nan 8.290 nan 0.000 0.549 118 V N 2.241 122.186 119.914 0.052 0.000 2.383 118 V HA 0.646 4.766 4.120 -0.000 0.000 0.275 118 V C 0.316 176.415 176.094 0.008 0.000 1.036 118 V CA -0.543 61.768 62.300 0.017 0.000 0.889 118 V CB 1.218 33.002 31.823 -0.066 0.000 0.985 118 V HN 0.635 nan 8.190 nan 0.000 0.459 119 L N 4.855 126.085 121.223 0.012 0.000 2.386 119 L HA 0.713 5.053 4.340 -0.000 0.000 0.271 119 L C 0.241 177.119 176.870 0.014 0.000 0.993 119 L CA -0.098 54.750 54.840 0.013 0.000 0.819 119 L CB 2.308 44.376 42.059 0.015 0.000 1.294 119 L HN 0.858 nan 8.230 nan 0.000 0.414 120 T N -2.706 111.860 114.554 0.021 0.000 2.940 120 T HA 0.403 4.753 4.350 -0.000 0.000 0.288 120 T C 0.635 175.356 174.700 0.035 0.000 1.045 120 T CA -0.539 61.580 62.100 0.032 0.000 1.018 120 T CB 2.038 70.934 68.868 0.047 0.000 1.151 120 T HN 0.479 nan 8.240 nan 0.000 0.529 121 D N 1.371 121.798 120.400 0.045 0.000 2.897 121 D HA -0.316 4.324 4.640 -0.000 0.000 0.560 121 D C 2.011 178.330 176.300 0.031 0.000 0.994 121 D CA 2.909 56.934 54.000 0.042 0.000 1.576 121 D CB -0.201 40.630 40.800 0.051 0.000 0.580 121 D HN 0.781 nan 8.370 nan 0.000 0.491 122 R N 0.761 121.279 120.500 0.030 0.000 2.080 122 R HA 0.068 4.408 4.340 -0.000 0.000 0.222 122 R C 1.918 178.230 176.300 0.020 0.000 1.107 122 R CA 1.371 57.485 56.100 0.023 0.000 0.980 122 R CB -1.040 29.273 30.300 0.022 0.000 0.879 122 R HN 0.453 nan 8.270 nan 0.000 0.439 123 E N 1.536 121.749 120.200 0.021 0.000 2.472 123 E HA -0.058 4.292 4.350 -0.000 0.000 0.200 123 E C 1.177 177.787 176.600 0.017 0.000 1.046 123 E CA 1.284 57.695 56.400 0.018 0.000 0.871 123 E CB -0.002 29.709 29.700 0.018 0.000 0.806 123 E HN 0.449 nan 8.360 nan 0.000 0.533 124 A N 1.353 124.184 122.820 0.018 0.000 2.063 124 A HA 0.103 4.423 4.320 -0.000 0.000 0.211 124 A C 2.211 179.804 177.584 0.016 0.000 1.177 124 A CA 0.499 52.546 52.037 0.016 0.000 0.759 124 A CB -0.213 18.796 19.000 0.016 0.000 0.857 124 A HN 0.166 nan 8.150 nan 0.000 0.468 125 R N 0.738 121.248 120.500 0.017 0.000 2.073 125 R HA -0.149 4.191 4.340 -0.000 0.000 0.229 125 R C 1.941 178.249 176.300 0.013 0.000 1.120 125 R CA 1.949 58.058 56.100 0.015 0.000 0.967 125 R CB -0.103 30.207 30.300 0.016 0.000 0.862 125 R HN 0.503 nan 8.270 nan 0.000 0.436 126 K N -0.295 120.113 120.400 0.013 0.000 2.186 126 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 126 K C 1.939 178.546 176.600 0.011 0.000 1.052 126 K CA 0.662 56.956 56.287 0.012 0.000 0.965 126 K CB -0.353 32.154 32.500 0.012 0.000 0.746 126 K HN 0.065 nan 8.250 nan 0.000 0.457 127 L N 1.131 122.361 121.223 0.012 0.000 2.095 127 L HA 0.151 4.491 4.340 -0.000 0.000 0.204 127 L C 0.485 177.361 176.870 0.011 0.000 1.080 127 L CA 2.225 57.072 54.840 0.012 0.000 0.759 127 L CB -1.364 40.703 42.059 0.012 0.000 0.914 127 L HN 0.678 nan 8.230 nan 0.000 0.439 128 G N 0.366 109.174 108.800 0.012 0.000 2.738 128 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.262 128 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.262 128 G C -0.640 174.268 174.900 0.013 0.000 1.032 128 G CA 0.387 45.494 45.100 0.012 0.000 1.278 128 G HN 0.485 nan 8.290 nan 0.000 0.537 129 V N 1.067 120.989 119.914 0.013 0.000 3.300 129 V HA 1.003 5.123 4.120 -0.000 0.000 0.289 129 V C 0.402 176.502 176.094 0.011 0.000 1.533 129 V CA 0.518 62.826 62.300 0.013 0.000 1.059 129 V CB 2.092 33.922 31.823 0.012 0.000 1.161 129 V HN 2.274 nan 8.190 nan 0.000 0.462 130 G N 0.068 108.873 108.800 0.009 0.000 2.619 130 G HA2 0.909 4.869 3.960 -0.000 0.000 0.305 130 G HA3 0.909 4.869 3.960 -0.000 0.000 0.305 130 G C -0.271 174.617 174.900 -0.019 0.000 1.330 130 G CA 0.106 45.205 45.100 -0.001 0.000 0.789 130 G HN 1.942 nan 8.290 nan 0.000 0.487 131 G N -1.387 107.374 108.800 -0.065 0.000 2.441 131 G HA2 0.429 4.389 3.960 -0.000 0.000 0.225 131 G HA3 0.429 4.389 3.960 -0.000 0.000 0.225 131 G C -1.289 173.370 174.900 -0.401 0.000 1.200 131 G CA -0.190 44.796 45.100 -0.190 0.000 0.947 131 G HN 0.693 nan 8.290 nan 0.000 0.484 132 E N 0.190 119.956 120.200 -0.724 0.000 2.344 132 E HA 0.294 4.644 4.350 -0.000 0.000 0.270 132 E C -0.151 176.299 176.600 -0.251 0.000 1.021 132 E CA -0.325 55.660 56.400 -0.692 0.000 0.887 132 E CB 0.508 29.764 29.700 -0.741 0.000 0.997 132 E HN 0.300 nan 8.360 nan 0.000 0.429 133 L N 7.001 128.143 121.223 -0.136 0.000 2.515 133 L HA 0.048 4.388 4.340 -0.000 0.000 0.281 133 L C 1.101 177.955 176.870 -0.028 0.000 1.131 133 L CA -0.172 54.638 54.840 -0.049 0.000 0.905 133 L CB 0.075 42.128 42.059 -0.010 0.000 1.246 133 L HN 0.695 nan 8.230 nan 0.000 0.463 134 I N 2.143 122.705 120.570 -0.014 0.000 2.104 134 I HA -0.166 4.004 4.170 -0.000 0.000 0.218 134 I C 1.071 177.183 176.117 -0.007 0.000 1.048 134 I CA 0.880 62.186 61.300 0.011 0.000 1.344 134 I CB -0.175 37.850 38.000 0.041 0.000 1.116 134 I HN 0.591 nan 8.210 nan 0.000 0.392 135 C N 0.206 119.490 119.300 -0.027 0.000 3.161 135 C HA 0.658 5.118 4.460 -0.000 0.000 0.330 135 C C -1.353 173.611 174.990 -0.044 0.000 1.396 135 C CA -0.349 58.638 59.018 -0.052 0.000 1.536 135 C CB 1.680 29.363 27.740 -0.097 0.000 1.978 135 C HN 0.673 nan 8.230 nan 0.000 0.454 136 E N 1.589 121.755 120.200 -0.057 0.000 2.352 136 E HA 0.671 5.021 4.350 -0.000 0.000 0.280 136 E C -2.026 174.535 176.600 -0.065 0.000 0.930 136 E CA -0.330 56.064 56.400 -0.010 0.000 0.765 136 E CB 1.497 31.250 29.700 0.088 0.000 1.219 136 E HN 0.678 nan 8.360 nan 0.000 0.434 137 V N 2.281 122.168 119.914 -0.044 0.000 3.130 137 V HA 0.722 4.842 4.120 -0.000 0.000 0.310 137 V C -0.390 175.870 176.094 0.277 0.000 1.158 137 V CA -0.728 61.496 62.300 -0.126 0.000 1.029 137 V CB 1.940 33.405 31.823 -0.597 0.000 1.057 137 V HN 0.822 nan 8.190 nan 0.000 0.436 138 W N 0.000 121.467 121.300 0.278 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.548 57.345 0.338 0.000 1.226 138 W CB 0.000 29.596 29.460 0.227 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535