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 3ix8_1_B DATA FIRST_RESID 6 DATA SEQUENCE GFLELERSSG KLEWSAILQK MASDLGFSKI LFGLLPKDSQ DYENAFIVGN DATA SEQUENCE YPAAWREHYD RAGYARVDPT VSHCTQSVLP IFWEPSIYQT RKQHEFFEEA DATA SEQUENCE SAAGLVYGLT MPLHGARGEL GALSLSVEAE NRAEANRFME SVLPTLWMLK DATA SEQUENCE DYALQSGAGL AF 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 6 G C 0.000 174.856 174.900 -0.073 0.000 0.946 6 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 7 F N 1.437 121.229 119.950 -0.264 0.000 2.259 7 F HA 0.247 4.775 4.527 0.003 0.000 0.298 7 F C 2.112 177.873 175.800 -0.065 0.000 1.088 7 F CA 1.107 58.993 58.000 -0.189 0.000 1.358 7 F CB 0.067 38.851 39.000 -0.361 0.000 1.040 7 F HN 0.091 nan 8.300 nan 0.000 0.505 8 L N -0.121 121.028 121.223 -0.123 0.000 2.141 8 L HA -0.170 4.173 4.340 0.004 0.000 0.209 8 L C 2.481 179.248 176.870 -0.172 0.000 1.094 8 L CA 1.328 56.068 54.840 -0.166 0.000 0.763 8 L CB -0.753 41.279 42.059 -0.046 0.000 0.908 8 L HN 0.168 nan 8.230 nan 0.000 0.437 9 E N 0.407 120.525 120.200 -0.137 0.000 2.072 9 E HA -0.185 4.167 4.350 0.004 0.000 0.191 9 E C 2.374 178.886 176.600 -0.147 0.000 0.985 9 E CA 1.058 57.386 56.400 -0.121 0.000 0.801 9 E CB -0.036 29.601 29.700 -0.105 0.000 0.750 9 E HN 0.476 nan 8.360 nan 0.000 0.452 10 L N 1.043 122.143 121.223 -0.204 0.000 2.012 10 L HA -0.215 4.128 4.340 0.004 0.000 0.210 10 L C 2.481 179.313 176.870 -0.063 0.000 1.073 10 L CA 1.135 55.867 54.840 -0.180 0.000 0.748 10 L CB -0.348 41.614 42.059 -0.162 0.000 0.891 10 L HN 0.042 nan 8.230 nan 0.000 0.431 11 E N -0.055 119.966 120.200 -0.297 0.000 2.072 11 E HA -0.141 4.211 4.350 0.004 0.000 0.190 11 E C 2.297 178.827 176.600 -0.117 0.000 0.982 11 E CA 0.748 56.997 56.400 -0.252 0.000 0.803 11 E CB -0.152 29.282 29.700 -0.443 0.000 0.755 11 E HN 0.407 nan 8.360 nan 0.000 0.453 12 R N 1.431 121.865 120.500 -0.109 0.000 2.159 12 R HA -0.054 4.288 4.340 0.004 0.000 0.237 12 R C 1.335 177.619 176.300 -0.026 0.000 1.131 12 R CA 0.677 56.742 56.100 -0.059 0.000 0.982 12 R CB -0.193 30.073 30.300 -0.056 0.000 0.868 12 R HN 0.078 nan 8.270 nan 0.000 0.453 13 S N -0.242 115.455 115.700 -0.005 0.000 2.573 13 S HA 0.050 4.523 4.470 0.004 0.000 0.277 13 S C 0.032 174.656 174.600 0.040 0.000 1.346 13 S CA -0.597 57.623 58.200 0.034 0.000 1.034 13 S CB 1.750 65.004 63.200 0.089 0.000 0.879 13 S HN 0.047 nan 8.310 nan 0.000 0.528 14 S N 1.905 117.627 115.700 0.036 0.000 2.596 14 S HA 0.674 5.147 4.470 0.004 0.000 0.318 14 S C 0.185 174.807 174.600 0.037 0.000 1.097 14 S CA 0.417 58.631 58.200 0.023 0.000 1.080 14 S CB -0.344 62.862 63.200 0.010 0.000 0.991 14 S HN 2.203 nan 8.310 nan 0.000 0.471 15 G N 3.913 112.730 108.800 0.029 0.000 2.699 15 G HA2 -0.161 3.802 3.960 0.004 0.000 0.686 15 G HA3 -0.161 3.802 3.960 0.004 0.000 0.686 15 G C 0.198 175.146 174.900 0.081 0.000 1.301 15 G CA 0.003 45.124 45.100 0.035 0.000 0.816 15 G HN 0.752 nan 8.290 nan 0.000 0.595 16 K N -0.220 120.227 120.400 0.078 0.000 2.057 16 K HA 0.011 4.333 4.320 0.004 0.000 0.206 16 K C 2.701 179.389 176.600 0.147 0.000 1.050 16 K CA 1.799 58.163 56.287 0.129 0.000 0.935 16 K CB -0.193 32.362 32.500 0.092 0.000 0.715 16 K HN 0.504 nan 8.250 nan 0.000 0.439 17 L N 1.933 123.210 121.223 0.089 0.000 2.012 17 L HA -0.207 4.135 4.340 0.004 0.000 0.210 17 L C 2.246 179.165 176.870 0.081 0.000 1.073 17 L CA 2.053 56.935 54.840 0.070 0.000 0.748 17 L CB -0.515 41.570 42.059 0.043 0.000 0.891 17 L HN 0.300 nan 8.230 nan 0.000 0.431 18 E N -1.685 118.567 120.200 0.087 0.000 2.072 18 E HA -0.290 4.062 4.350 0.004 0.000 0.191 18 E C 2.067 178.720 176.600 0.088 0.000 0.985 18 E CA 1.345 57.785 56.400 0.068 0.000 0.801 18 E CB -0.514 29.219 29.700 0.055 0.000 0.750 18 E HN 0.599 nan 8.360 nan 0.000 0.452 19 W N 1.731 123.007 121.300 -0.041 0.000 2.333 19 W HA -0.280 4.381 4.660 0.003 0.000 0.316 19 W C 2.803 179.284 176.519 -0.063 0.000 1.215 19 W CA 2.993 60.301 57.345 -0.061 0.000 1.278 19 W CB -0.573 28.850 29.460 -0.062 0.000 1.154 19 W HN 0.230 nan 8.180 nan 0.000 0.486 20 S N 0.288 116.121 115.700 0.222 0.000 2.370 20 S HA -0.262 4.211 4.470 0.004 0.000 0.226 20 S C 1.983 176.557 174.600 -0.044 0.000 1.033 20 S CA 1.821 60.067 58.200 0.076 0.000 1.011 20 S CB -1.347 61.916 63.200 0.105 0.000 0.852 20 S HN 0.333 nan 8.310 nan 0.000 0.457 21 A N 1.829 124.635 122.820 -0.023 0.000 1.902 21 A HA 0.084 4.407 4.320 0.004 0.000 0.217 21 A C 2.262 179.793 177.584 -0.088 0.000 1.181 21 A CA 1.490 53.504 52.037 -0.037 0.000 0.623 21 A CB -0.829 18.163 19.000 -0.014 0.000 0.818 21 A HN 0.602 nan 8.150 nan 0.000 0.443 22 I N -1.076 119.406 120.570 -0.148 0.000 2.202 22 I HA -0.219 3.954 4.170 0.004 0.000 0.242 22 I C 2.417 178.385 176.117 -0.249 0.000 1.091 22 I CA 1.167 62.350 61.300 -0.196 0.000 1.368 22 I CB -0.267 37.585 38.000 -0.247 0.000 1.058 22 I HN 0.362 nan 8.210 nan 0.000 0.410 23 L N 0.553 121.538 121.223 -0.396 0.000 2.046 23 L HA -0.245 4.097 4.340 0.004 0.000 0.208 23 L C 2.525 179.292 176.870 -0.172 0.000 1.077 23 L CA 1.873 56.481 54.840 -0.388 0.000 0.747 23 L CB -0.601 41.068 42.059 -0.650 0.000 0.896 23 L HN 0.227 nan 8.230 nan 0.000 0.432 24 Q N -0.709 119.023 119.800 -0.112 0.000 2.084 24 Q HA -0.276 4.066 4.340 0.004 0.000 0.202 24 Q C 2.281 178.280 176.000 -0.001 0.000 0.978 24 Q CA 2.017 57.806 55.803 -0.023 0.000 0.844 24 Q CB -0.248 28.492 28.738 0.002 0.000 0.898 24 Q HN 0.472 nan 8.270 nan 0.000 0.426 25 K N 0.554 120.938 120.400 -0.026 0.000 2.057 25 K HA -0.133 4.189 4.320 0.004 0.000 0.207 25 K C 2.047 178.650 176.600 0.006 0.000 1.049 25 K CA 1.175 57.457 56.287 -0.008 0.000 0.931 25 K CB 0.008 32.493 32.500 -0.025 0.000 0.714 25 K HN 0.178 nan 8.250 nan 0.000 0.440 26 M N 0.153 119.740 119.600 -0.022 0.000 2.108 26 M HA -0.170 4.312 4.480 0.004 0.000 0.261 26 M C 2.334 178.678 176.300 0.073 0.000 1.066 26 M CA 1.760 57.062 55.300 0.003 0.000 1.107 26 M CB -0.262 32.313 32.600 -0.042 0.000 1.356 26 M HN 0.277 nan 8.290 nan 0.000 0.406 27 A N -0.521 122.347 122.820 0.080 0.000 1.898 27 A HA -0.116 4.206 4.320 0.004 0.000 0.216 27 A C 2.273 180.018 177.584 0.269 0.000 1.181 27 A CA 1.979 54.128 52.037 0.187 0.000 0.620 27 A CB -0.740 18.330 19.000 0.117 0.000 0.819 27 A HN 0.425 nan 8.150 nan 0.000 0.442 28 S N 0.315 116.112 115.700 0.160 0.000 2.356 28 S HA -0.161 4.312 4.470 0.004 0.000 0.223 28 S C 1.651 176.313 174.600 0.104 0.000 1.032 28 S CA 1.465 59.740 58.200 0.124 0.000 1.005 28 S CB -0.477 62.767 63.200 0.074 0.000 0.867 28 S HN 0.593 nan 8.310 nan 0.000 0.449 29 D N 1.071 121.524 120.400 0.089 0.000 2.158 29 D HA -0.077 4.565 4.640 0.004 0.000 0.197 29 D C 1.727 178.094 176.300 0.112 0.000 0.995 29 D CA 0.624 54.670 54.000 0.076 0.000 0.846 29 D CB -0.360 40.474 40.800 0.055 0.000 0.941 29 D HN 0.180 nan 8.370 nan 0.000 0.456 30 L N -0.719 120.612 121.223 0.179 0.000 2.291 30 L HA 0.131 4.473 4.340 0.004 0.000 0.214 30 L C 1.547 178.590 176.870 0.289 0.000 1.120 30 L CA 1.551 56.538 54.840 0.244 0.000 0.799 30 L CB -0.043 42.227 42.059 0.351 0.000 0.925 30 L HN 0.251 nan 8.230 nan 0.000 0.446 31 G N -3.081 105.836 108.800 0.196 0.000 2.183 31 G HA2 -0.218 3.744 3.960 0.004 0.000 0.168 31 G HA3 -0.218 3.744 3.960 0.004 0.000 0.168 31 G C 0.171 174.877 174.900 -0.323 0.000 1.008 31 G CA -0.227 44.831 45.100 -0.071 0.000 0.677 31 G HN 0.149 nan 8.290 nan 0.000 0.498 32 F N 0.771 120.804 119.950 0.138 0.000 2.378 32 F HA 0.732 5.261 4.527 0.004 0.000 0.325 32 F C 1.587 177.415 175.800 0.045 0.000 1.097 32 F CA 0.371 58.433 58.000 0.103 0.000 1.079 32 F CB 1.720 40.819 39.000 0.164 0.000 1.240 32 F HN 0.031 nan 8.300 nan 0.000 0.519 33 S N 0.135 115.988 115.700 0.254 0.000 2.338 33 S HA 0.194 4.667 4.470 0.004 0.000 0.197 33 S C 0.310 175.025 174.600 0.191 0.000 0.990 33 S CA 0.431 58.725 58.200 0.157 0.000 0.920 33 S CB 0.086 63.352 63.200 0.110 0.000 0.903 33 S HN 0.334 nan 8.310 nan 0.000 0.542 34 K N 1.421 121.963 120.400 0.237 0.000 2.208 34 K HA 0.552 4.874 4.320 0.004 0.000 0.247 34 K C -0.469 176.358 176.600 0.380 0.000 0.953 34 K CA -0.605 55.857 56.287 0.292 0.000 0.837 34 K CB 1.612 34.289 32.500 0.295 0.000 1.131 34 K HN 0.613 nan 8.250 nan 0.000 0.431 35 I N -1.532 119.233 120.570 0.326 0.000 2.865 35 I HA 0.622 4.795 4.170 0.004 0.000 0.302 35 I C -1.340 174.732 176.117 -0.073 0.000 1.140 35 I CA -1.207 60.203 61.300 0.183 0.000 1.021 35 I CB 2.271 40.320 38.000 0.082 0.000 1.233 35 I HN 0.485 nan 8.210 nan 0.000 0.427 36 L N 4.809 125.885 121.223 -0.245 0.000 2.438 36 L HA 0.602 4.945 4.340 0.004 0.000 0.270 36 L C -1.953 174.889 176.870 -0.047 0.000 0.972 36 L CA -0.576 54.032 54.840 -0.387 0.000 0.831 36 L CB 1.882 43.360 42.059 -0.968 0.000 1.273 36 L HN 0.757 nan 8.230 nan 0.000 0.405 37 F N 4.518 124.423 119.950 -0.076 0.000 2.402 37 F HA 0.799 5.328 4.527 0.004 0.000 0.355 37 F C 0.114 175.936 175.800 0.036 0.000 1.123 37 F CA -0.347 57.684 58.000 0.053 0.000 1.021 37 F CB 1.433 40.571 39.000 0.230 0.000 1.160 37 F HN 0.447 nan 8.300 nan 0.000 0.451 38 G N 6.302 114.914 108.800 -0.314 0.000 2.495 38 G HA2 0.661 4.623 3.960 0.004 0.000 0.318 38 G HA3 0.661 4.623 3.960 0.004 0.000 0.318 38 G C -2.458 172.289 174.900 -0.255 0.000 1.257 38 G CA -0.710 44.293 45.100 -0.162 0.000 0.962 38 G HN 0.651 nan 8.290 nan 0.000 0.483 39 L N 1.029 122.258 121.223 0.011 0.000 2.482 39 L HA 0.681 5.023 4.340 0.004 0.000 0.263 39 L C -1.082 175.929 176.870 0.235 0.000 0.957 39 L CA -0.508 54.371 54.840 0.065 0.000 0.836 39 L CB 2.152 44.276 42.059 0.107 0.000 1.324 39 L HN 0.497 nan 8.230 nan 0.000 0.406 40 L N 5.488 126.813 121.223 0.170 0.000 2.341 40 L HA 0.736 5.078 4.340 0.004 0.000 0.267 40 L C -2.222 174.635 176.870 -0.023 0.000 1.009 40 L CA -1.672 53.238 54.840 0.116 0.000 0.819 40 L CB 2.498 44.487 42.059 -0.116 0.000 1.323 40 L HN 0.465 nan 8.230 nan 0.000 0.425 41 P HA 0.063 nan 4.420 nan 0.000 0.276 41 P C -1.165 175.943 177.300 -0.321 0.000 1.261 41 P CA -0.701 61.997 63.100 -0.671 0.000 0.800 41 P CB 0.673 31.842 31.700 -0.884 0.000 1.066 42 K N 1.189 121.424 120.400 -0.276 0.000 2.511 42 K HA -0.155 4.167 4.320 0.004 0.000 0.277 42 K C 0.077 176.595 176.600 -0.137 0.000 1.025 42 K CA 0.925 57.117 56.287 -0.159 0.000 1.112 42 K CB -0.489 31.931 32.500 -0.132 0.000 0.859 42 K HN 0.424 nan 8.250 nan 0.000 0.485 43 D N 0.554 120.896 120.400 -0.098 0.000 2.837 43 D HA -0.182 4.460 4.640 0.004 0.000 0.195 43 D C -0.278 175.967 176.300 -0.093 0.000 1.033 43 D CA 1.287 55.239 54.000 -0.080 0.000 1.021 43 D CB -0.960 39.798 40.800 -0.069 0.000 1.101 43 D HN 0.507 nan 8.370 nan 0.000 0.431 44 S N -0.045 115.577 115.700 -0.129 0.000 2.549 44 S HA 0.191 4.663 4.470 0.004 0.000 0.279 44 S C 0.773 175.252 174.600 -0.201 0.000 1.321 44 S CA 0.227 58.339 58.200 -0.147 0.000 1.054 44 S CB 0.947 64.051 63.200 -0.160 0.000 0.899 44 S HN 0.042 nan 8.310 nan 0.000 0.497 45 Q N 2.533 122.222 119.800 -0.185 0.000 2.141 45 Q HA 0.150 4.492 4.340 0.004 0.000 0.248 45 Q C -0.955 174.900 176.000 -0.242 0.000 0.834 45 Q CA -0.160 55.488 55.803 -0.259 0.000 1.096 45 Q CB 0.547 29.272 28.738 -0.022 0.000 1.189 45 Q HN 0.659 nan 8.270 nan 0.000 0.471 46 D N -0.053 120.211 120.400 -0.226 0.000 2.713 46 D HA 0.033 4.675 4.640 0.004 0.000 0.229 46 D C 0.570 176.828 176.300 -0.071 0.000 1.136 46 D CA -0.261 53.688 54.000 -0.085 0.000 1.010 46 D CB -0.265 40.507 40.800 -0.046 0.000 1.084 46 D HN 0.086 nan 8.370 nan 0.000 0.495 47 Y N 0.718 121.045 120.300 0.045 0.000 2.274 47 Y HA -0.126 4.426 4.550 0.004 0.000 0.290 47 Y C 2.053 177.993 175.900 0.067 0.000 1.145 47 Y CA 1.056 59.195 58.100 0.064 0.000 1.203 47 Y CB -0.004 38.511 38.460 0.090 0.000 0.984 47 Y HN 0.331 nan 8.280 nan 0.000 0.533 48 E N -0.302 120.017 120.200 0.198 0.000 2.409 48 E HA -0.137 4.215 4.350 0.004 0.000 0.198 48 E C 0.278 176.927 176.600 0.082 0.000 1.024 48 E CA 0.819 57.295 56.400 0.127 0.000 0.861 48 E CB -0.269 29.485 29.700 0.089 0.000 0.788 48 E HN 0.619 nan 8.360 nan 0.000 0.521 49 N N -0.013 118.730 118.700 0.072 0.000 2.416 49 N HA 0.210 4.952 4.740 0.004 0.000 0.267 49 N C -0.800 174.757 175.510 0.078 0.000 1.294 49 N CA -0.386 52.700 53.050 0.061 0.000 0.891 49 N CB 1.382 39.898 38.487 0.048 0.000 1.238 49 N HN -0.012 nan 8.380 nan 0.000 0.508 50 A N 0.519 123.388 122.820 0.082 0.000 2.366 50 A HA 0.246 4.568 4.320 0.004 0.000 0.249 50 A C -0.385 177.283 177.584 0.140 0.000 1.084 50 A CA -0.234 51.868 52.037 0.109 0.000 0.794 50 A CB 0.068 19.124 19.000 0.093 0.000 1.034 50 A HN 0.401 nan 8.150 nan 0.000 0.491 51 F N 2.804 122.774 119.950 0.032 0.000 2.471 51 F HA 0.453 4.982 4.527 0.004 0.000 0.365 51 F C -0.436 175.378 175.800 0.023 0.000 1.095 51 F CA -0.446 57.544 58.000 -0.015 0.000 1.174 51 F CB 0.218 39.137 39.000 -0.135 0.000 1.105 51 F HN 0.256 nan 8.300 nan 0.000 0.535 52 I N 7.700 128.012 120.570 -0.430 0.000 2.465 52 I HA 0.390 4.562 4.170 0.004 0.000 0.291 52 I C -0.739 175.142 176.117 -0.392 0.000 1.014 52 I CA -0.868 60.266 61.300 -0.277 0.000 1.093 52 I CB 1.384 39.289 38.000 -0.159 0.000 1.267 52 I HN 0.253 nan 8.210 nan 0.000 0.431 53 V N 4.322 124.156 119.914 -0.134 0.000 2.769 53 V HA 1.003 5.125 4.120 0.004 0.000 0.312 53 V C 0.347 176.457 176.094 0.026 0.000 1.061 53 V CA -0.066 62.217 62.300 -0.028 0.000 0.931 53 V CB 1.848 33.802 31.823 0.218 0.000 1.010 53 V HN 1.105 nan 8.190 nan 0.000 0.433 54 G N 3.713 112.524 108.800 0.018 0.000 2.325 54 G HA2 0.034 3.996 3.960 0.004 0.000 0.285 54 G HA3 0.034 3.996 3.960 0.004 0.000 0.285 54 G C -0.698 174.238 174.900 0.061 0.000 1.303 54 G CA -0.102 45.015 45.100 0.028 0.000 0.970 54 G HN 1.023 nan 8.290 nan 0.000 0.490 55 N N -0.993 117.779 118.700 0.120 0.000 2.338 55 N HA 0.252 4.995 4.740 0.004 0.000 0.251 55 N C -0.277 175.414 175.510 0.302 0.000 1.199 55 N CA -0.611 52.541 53.050 0.171 0.000 0.879 55 N CB 0.104 38.672 38.487 0.135 0.000 1.159 55 N HN 0.403 nan 8.380 nan 0.000 0.514 56 Y N 1.742 122.119 120.300 0.129 0.000 2.702 56 Y HA 0.168 4.720 4.550 0.004 0.000 0.336 56 Y C -1.607 174.394 175.900 0.168 0.000 1.235 56 Y CA -1.869 56.336 58.100 0.176 0.000 1.492 56 Y CB -0.232 38.377 38.460 0.248 0.000 1.308 56 Y HN 0.075 nan 8.280 nan 0.000 0.589 57 P HA 0.016 nan 4.420 nan 0.000 0.262 57 P C 0.048 177.500 177.300 0.255 0.000 1.182 57 P CA 0.561 63.790 63.100 0.214 0.000 0.761 57 P CB 0.735 32.533 31.700 0.165 0.000 0.795 58 A N 4.503 127.427 122.820 0.174 0.000 1.908 58 A HA -0.206 4.116 4.320 0.004 0.000 0.218 58 A C 2.121 179.795 177.584 0.151 0.000 1.181 58 A CA 2.171 54.292 52.037 0.141 0.000 0.627 58 A CB -1.475 17.581 19.000 0.092 0.000 0.818 58 A HN 0.552 nan 8.150 nan 0.000 0.445 59 A N -1.459 121.460 122.820 0.165 0.000 1.969 59 A HA -0.159 4.164 4.320 0.004 0.000 0.218 59 A C 2.087 179.830 177.584 0.266 0.000 1.169 59 A CA 1.255 53.392 52.037 0.167 0.000 0.635 59 A CB -0.822 18.263 19.000 0.141 0.000 0.810 59 A HN 0.884 nan 8.150 nan 0.000 0.445 60 W N 0.796 122.172 121.300 0.127 0.000 2.379 60 W HA -0.169 4.493 4.660 0.004 0.000 0.307 60 W C 2.198 178.853 176.519 0.226 0.000 1.200 60 W CA 1.445 58.893 57.345 0.172 0.000 1.297 60 W CB -0.234 29.275 29.460 0.082 0.000 1.140 60 W HN 0.301 nan 8.180 nan 0.000 0.507 61 R N 0.423 120.939 120.500 0.027 0.000 2.091 61 R HA -0.204 4.138 4.340 0.004 0.000 0.238 61 R C 2.106 178.367 176.300 -0.064 0.000 1.136 61 R CA 2.234 58.281 56.100 -0.088 0.000 0.959 61 R CB -0.535 29.788 30.300 0.039 0.000 0.856 61 R HN 0.313 nan 8.270 nan 0.000 0.437 62 E N -0.814 119.394 120.200 0.013 0.000 2.077 62 E HA -0.220 4.132 4.350 0.004 0.000 0.193 62 E C 1.921 178.537 176.600 0.027 0.000 0.989 62 E CA 1.111 57.526 56.400 0.024 0.000 0.800 62 E CB -0.197 29.530 29.700 0.044 0.000 0.746 62 E HN 0.526 nan 8.360 nan 0.000 0.452 63 H N -0.712 118.292 119.070 -0.110 0.000 2.353 63 H HA -0.199 4.360 4.556 0.004 0.000 0.300 63 H C 2.068 177.204 175.328 -0.320 0.000 1.090 63 H CA 1.361 57.308 56.048 -0.168 0.000 1.327 63 H CB 0.002 29.733 29.762 -0.052 0.000 1.383 63 H HN 0.238 nan 8.280 nan 0.000 0.508 64 Y N 1.377 121.337 120.300 -0.565 0.000 2.181 64 Y HA -0.237 4.316 4.550 0.004 0.000 0.288 64 Y C 2.024 177.744 175.900 -0.301 0.000 1.146 64 Y CA 1.734 59.522 58.100 -0.521 0.000 1.164 64 Y CB -0.069 38.069 38.460 -0.538 0.000 0.982 64 Y HN 0.305 nan 8.280 nan 0.000 0.515 65 D N -0.221 120.208 120.400 0.050 0.000 2.097 65 D HA -0.180 4.462 4.640 0.004 0.000 0.197 65 D C 2.194 178.456 176.300 -0.062 0.000 0.984 65 D CA 1.442 55.465 54.000 0.039 0.000 0.826 65 D CB -0.382 40.443 40.800 0.041 0.000 0.973 65 D HN 0.340 nan 8.370 nan 0.000 0.460 66 R N 0.497 120.947 120.500 -0.083 0.000 2.092 66 R HA 0.001 4.343 4.340 0.004 0.000 0.231 66 R C 1.697 177.903 176.300 -0.157 0.000 1.119 66 R CA 1.379 57.429 56.100 -0.083 0.000 0.970 66 R CB -0.048 30.230 30.300 -0.037 0.000 0.864 66 R HN 0.083 nan 8.270 nan 0.000 0.440 67 A N -0.069 122.555 122.820 -0.327 0.000 2.251 67 A HA 0.227 4.549 4.320 0.004 0.000 0.209 67 A C 1.209 178.514 177.584 -0.466 0.000 1.187 67 A CA 0.521 52.254 52.037 -0.507 0.000 0.823 67 A CB -0.180 18.165 19.000 -1.092 0.000 0.846 67 A HN 0.545 nan 8.150 nan 0.000 0.486 68 G N -1.245 107.346 108.800 -0.348 0.000 2.323 68 G HA2 -0.325 3.637 3.960 0.004 0.000 0.292 68 G HA3 -0.325 3.637 3.960 0.004 0.000 0.292 68 G C 0.396 175.122 174.900 -0.290 0.000 1.040 68 G CA 0.573 45.534 45.100 -0.231 0.000 0.942 68 G HN 0.409 nan 8.290 nan 0.000 0.506 69 Y N -0.523 119.421 120.300 -0.594 0.000 2.483 69 Y HA 0.046 4.598 4.550 0.004 0.000 0.291 69 Y C 2.896 178.284 175.900 -0.854 0.000 1.143 69 Y CA 0.875 58.470 58.100 -0.841 0.000 1.289 69 Y CB -0.650 37.112 38.460 -1.163 0.000 0.983 69 Y HN 0.550 nan 8.280 nan 0.000 0.556 70 A N 0.263 122.796 122.820 -0.479 0.000 2.076 70 A HA -0.221 4.101 4.320 0.004 0.000 0.220 70 A C 2.292 179.644 177.584 -0.387 0.000 1.160 70 A CA 1.424 53.249 52.037 -0.354 0.000 0.653 70 A CB -0.483 18.284 19.000 -0.388 0.000 0.801 70 A HN 0.456 nan 8.150 nan 0.000 0.455 71 R N -0.793 119.546 120.500 -0.269 0.000 2.235 71 R HA -0.007 4.335 4.340 0.004 0.000 0.213 71 R C 1.610 177.789 176.300 -0.202 0.000 1.059 71 R CA 1.355 57.341 56.100 -0.190 0.000 0.997 71 R CB -0.216 30.016 30.300 -0.113 0.000 0.884 71 R HN 0.627 nan 8.270 nan 0.000 0.462 72 V N -3.193 116.551 119.914 -0.284 0.000 3.539 72 V HA 0.128 4.250 4.120 0.004 0.000 0.262 72 V C 0.348 176.149 176.094 -0.489 0.000 1.381 72 V CA -0.355 61.760 62.300 -0.308 0.000 1.060 72 V CB 0.313 32.002 31.823 -0.223 0.000 0.842 72 V HN -0.083 nan 8.190 nan 0.000 0.445 73 D N 3.913 123.887 120.400 -0.710 0.000 2.502 73 D HA 0.080 4.722 4.640 0.004 0.000 0.249 73 D C -1.113 174.966 176.300 -0.368 0.000 1.188 73 D CA -1.124 52.389 54.000 -0.811 0.000 0.890 73 D CB 1.824 42.318 40.800 -0.510 0.000 1.140 73 D HN 0.309 nan 8.370 nan 0.000 0.505 74 P HA -0.104 nan 4.420 nan 0.000 0.229 74 P C 1.154 178.393 177.300 -0.101 0.000 1.160 74 P CA 0.882 63.866 63.100 -0.193 0.000 0.777 74 P CB 0.001 31.535 31.700 -0.278 0.000 0.814 75 T N -3.005 111.506 114.554 -0.072 0.000 2.904 75 T HA -0.032 4.321 4.350 0.004 0.000 0.267 75 T C 1.931 176.673 174.700 0.070 0.000 1.059 75 T CA 0.718 62.840 62.100 0.037 0.000 1.137 75 T CB -1.371 67.550 68.868 0.089 0.000 0.879 75 T HN -0.143 nan 8.240 nan 0.000 0.467 76 V N 2.965 122.875 119.914 -0.006 0.000 2.261 76 V HA -0.191 3.931 4.120 0.004 0.000 0.246 76 V C 3.242 179.333 176.094 -0.005 0.000 1.047 76 V CA 2.216 64.496 62.300 -0.033 0.000 1.015 76 V CB -1.104 30.602 31.823 -0.195 0.000 0.642 76 V HN 0.781 nan 8.190 nan 0.000 0.446 77 S N -0.552 115.129 115.700 -0.032 0.000 2.370 77 S HA -0.335 4.137 4.470 0.004 0.000 0.226 77 S C 2.020 176.645 174.600 0.041 0.000 1.033 77 S CA 1.849 60.046 58.200 -0.006 0.000 1.011 77 S CB -0.919 62.261 63.200 -0.032 0.000 0.852 77 S HN 0.758 nan 8.310 nan 0.000 0.457 78 H N 1.087 120.147 119.070 -0.018 0.000 2.319 78 H HA -0.124 4.434 4.556 0.004 0.000 0.299 78 H C 2.056 177.411 175.328 0.045 0.000 1.092 78 H CA 2.042 58.093 56.048 0.006 0.000 1.302 78 H CB -0.645 29.116 29.762 -0.003 0.000 1.373 78 H HN 0.519 nan 8.280 nan 0.000 0.497 79 C N 0.757 120.098 119.300 0.069 0.000 2.411 79 C HA -0.136 4.326 4.460 0.004 0.000 0.279 79 C C 3.022 178.092 174.990 0.133 0.000 1.288 79 C CA 1.662 60.721 59.018 0.068 0.000 1.764 79 C CB -1.333 26.440 27.740 0.054 0.000 1.974 79 C HN 0.820 nan 8.230 nan 0.000 0.498 80 T N -1.355 113.253 114.554 0.089 0.000 3.007 80 T HA -0.160 4.192 4.350 0.004 0.000 0.270 80 T C 1.361 176.068 174.700 0.012 0.000 1.107 80 T CA 1.418 63.577 62.100 0.098 0.000 1.118 80 T CB -0.307 68.604 68.868 0.072 0.000 0.889 80 T HN 0.728 nan 8.240 nan 0.000 0.506 81 Q N -0.352 119.408 119.800 -0.066 0.000 2.245 81 Q HA 0.406 4.749 4.340 0.004 0.000 0.236 81 Q C 0.374 176.267 176.000 -0.179 0.000 0.842 81 Q CA -0.176 55.556 55.803 -0.119 0.000 0.945 81 Q CB 1.043 29.716 28.738 -0.108 0.000 1.122 81 Q HN 0.422 nan 8.270 nan 0.000 0.506 82 S N -0.449 115.113 115.700 -0.230 0.000 2.556 82 S HA 0.327 4.799 4.470 0.004 0.000 0.271 82 S C 0.097 174.665 174.600 -0.053 0.000 1.135 82 S CA -0.677 57.389 58.200 -0.224 0.000 0.858 82 S CB 1.906 64.828 63.200 -0.463 0.000 1.114 82 S HN 0.061 nan 8.310 nan 0.000 0.468 83 V N 1.731 121.655 119.914 0.017 0.000 3.621 83 V HA 0.524 4.646 4.120 0.004 0.000 0.285 83 V C 0.194 176.353 176.094 0.109 0.000 1.346 83 V CA 0.107 62.484 62.300 0.129 0.000 1.104 83 V CB -0.756 31.150 31.823 0.138 0.000 0.913 83 V HN 0.583 nan 8.190 nan 0.000 0.432 84 L N 1.373 122.668 121.223 0.121 0.000 2.379 84 L HA 0.524 4.867 4.340 0.004 0.000 0.269 84 L C -2.229 174.670 176.870 0.048 0.000 1.084 84 L CA -1.983 52.931 54.840 0.123 0.000 0.802 84 L CB 1.009 43.209 42.059 0.234 0.000 1.175 84 L HN 0.021 nan 8.230 nan 0.000 0.448 85 P HA 0.096 nan 4.420 nan 0.000 0.269 85 P C -0.814 176.302 177.300 -0.307 0.000 1.215 85 P CA 0.111 62.970 63.100 -0.401 0.000 0.780 85 P CB 0.716 32.008 31.700 -0.680 0.000 0.898 86 I N 2.624 122.939 120.570 -0.425 0.000 2.410 86 I HA 0.375 4.548 4.170 0.004 0.000 0.286 86 I C -0.919 175.028 176.117 -0.284 0.000 1.009 86 I CA -1.041 60.013 61.300 -0.411 0.000 1.111 86 I CB 0.360 37.952 38.000 -0.680 0.000 1.262 86 I HN 0.073 nan 8.210 nan 0.000 0.443 87 F N 6.355 126.267 119.950 -0.063 0.000 2.399 87 F HA 0.205 4.735 4.527 0.004 0.000 0.342 87 F C -0.094 175.797 175.800 0.152 0.000 1.106 87 F CA -0.172 57.813 58.000 -0.025 0.000 1.196 87 F CB 0.542 39.528 39.000 -0.023 0.000 1.163 87 F HN 0.448 nan 8.300 nan 0.000 0.547 88 W N 2.803 124.223 121.300 0.200 0.000 1.438 88 W HA 0.261 4.923 4.660 0.004 0.000 0.455 88 W C 0.035 176.656 176.519 0.169 0.000 0.656 88 W CA -0.890 56.547 57.345 0.154 0.000 2.049 88 W CB -1.587 28.027 29.460 0.257 0.000 1.683 88 W HN 0.422 nan 8.180 nan 0.000 0.228 89 E N 1.045 121.399 120.200 0.257 0.000 2.301 89 E HA 0.173 4.526 4.350 0.004 0.000 0.275 89 E C -1.270 175.360 176.600 0.049 0.000 1.030 89 E CA -1.732 54.765 56.400 0.162 0.000 0.852 89 E CB 1.430 31.191 29.700 0.101 0.000 1.060 89 E HN -0.121 nan 8.360 nan 0.000 0.401 90 P HA -0.212 nan 4.420 nan 0.000 0.218 90 P C 0.883 178.205 177.300 0.037 0.000 1.146 90 P CA 1.442 64.520 63.100 -0.037 0.000 0.813 90 P CB 0.140 31.899 31.700 0.099 0.000 0.778 91 S N -0.107 115.608 115.700 0.024 0.000 2.442 91 S HA -0.179 4.293 4.470 0.004 0.000 0.236 91 S C 1.872 176.442 174.600 -0.050 0.000 1.007 91 S CA 1.241 59.451 58.200 0.016 0.000 0.965 91 S CB -1.665 61.547 63.200 0.019 0.000 0.773 91 S HN 0.367 nan 8.310 nan 0.000 0.504 92 I N -2.411 118.046 120.570 -0.187 0.000 2.928 92 I HA 0.173 4.346 4.170 0.004 0.000 0.266 92 I C -0.223 175.639 176.117 -0.424 0.000 1.234 92 I CA 0.060 61.158 61.300 -0.336 0.000 1.483 92 I CB -0.418 37.312 38.000 -0.451 0.000 1.097 92 I HN 0.063 nan 8.210 nan 0.000 0.455 93 Y N 2.377 122.617 120.300 -0.100 0.000 2.518 93 Y HA 0.387 4.939 4.550 0.004 0.000 0.344 93 Y C 1.138 177.001 175.900 -0.062 0.000 0.982 93 Y CA -0.389 57.663 58.100 -0.080 0.000 1.234 93 Y CB 0.854 39.277 38.460 -0.061 0.000 1.114 93 Y HN 0.129 nan 8.280 nan 0.000 0.515 94 Q N 0.873 120.642 119.800 -0.052 0.000 2.462 94 Q HA 0.051 4.394 4.340 0.004 0.000 0.224 94 Q C 0.787 176.637 176.000 -0.250 0.000 0.911 94 Q CA 0.536 56.298 55.803 -0.069 0.000 0.925 94 Q CB 0.583 29.301 28.738 -0.034 0.000 1.063 94 Q HN 0.722 nan 8.270 nan 0.000 0.572 95 T N -1.986 112.393 114.554 -0.292 0.000 2.874 95 T HA 0.241 4.594 4.350 0.004 0.000 0.281 95 T C 0.801 175.251 174.700 -0.416 0.000 0.994 95 T CA -0.660 61.290 62.100 -0.251 0.000 1.015 95 T CB 1.988 70.780 68.868 -0.128 0.000 1.028 95 T HN 0.137 nan 8.240 nan 0.000 0.523 96 R N 0.903 121.316 120.500 -0.144 0.000 2.094 96 R HA -0.144 4.198 4.340 0.004 0.000 0.239 96 R C 2.203 178.510 176.300 0.012 0.000 1.137 96 R CA 1.828 57.935 56.100 0.012 0.000 0.943 96 R CB -0.349 29.992 30.300 0.069 0.000 0.850 96 R HN 0.714 nan 8.270 nan 0.000 0.433 97 K N 0.089 120.485 120.400 -0.005 0.000 2.097 97 K HA -0.190 4.133 4.320 0.004 0.000 0.206 97 K C 2.268 178.891 176.600 0.038 0.000 1.049 97 K CA 1.816 58.126 56.287 0.037 0.000 0.933 97 K CB -0.083 32.431 32.500 0.022 0.000 0.717 97 K HN 0.472 nan 8.250 nan 0.000 0.442 98 Q N -0.398 119.382 119.800 -0.034 0.000 2.167 98 Q HA -0.129 4.213 4.340 0.004 0.000 0.202 98 Q C 1.821 177.934 176.000 0.187 0.000 0.970 98 Q CA 1.220 57.063 55.803 0.066 0.000 0.855 98 Q CB -0.139 28.608 28.738 0.016 0.000 0.911 98 Q HN 0.578 nan 8.270 nan 0.000 0.438 99 H N 0.203 119.373 119.070 0.167 0.000 2.353 99 H HA -0.128 4.430 4.556 0.004 0.000 0.300 99 H C 2.106 177.483 175.328 0.081 0.000 1.090 99 H CA 1.186 57.318 56.048 0.140 0.000 1.327 99 H CB 0.167 29.997 29.762 0.114 0.000 1.383 99 H HN 0.288 nan 8.280 nan 0.000 0.508 100 E N 0.756 121.075 120.200 0.198 0.000 2.047 100 E HA -0.202 4.151 4.350 0.004 0.000 0.191 100 E C 1.902 178.540 176.600 0.063 0.000 0.987 100 E CA 0.847 57.324 56.400 0.128 0.000 0.799 100 E CB -0.140 29.657 29.700 0.161 0.000 0.752 100 E HN 0.396 nan 8.360 nan 0.000 0.449 101 F N 0.892 120.753 119.950 -0.149 0.000 2.091 101 F HA -0.257 4.273 4.527 0.004 0.000 0.299 101 F C 2.022 177.677 175.800 -0.241 0.000 1.103 101 F CA 1.740 59.511 58.000 -0.381 0.000 1.228 101 F CB -0.531 38.181 39.000 -0.480 0.000 0.984 101 F HN 0.143 nan 8.300 nan 0.000 0.477 102 F N 1.478 121.142 119.950 -0.477 0.000 2.171 102 F HA -0.153 4.376 4.527 0.004 0.000 0.300 102 F C 2.465 177.924 175.800 -0.567 0.000 1.090 102 F CA 2.040 59.532 58.000 -0.847 0.000 1.293 102 F CB -1.055 37.303 39.000 -1.070 0.000 1.013 102 F HN 0.259 nan 8.300 nan 0.000 0.486 103 E N -0.195 119.755 120.200 -0.417 0.000 2.051 103 E HA -0.200 4.152 4.350 0.004 0.000 0.192 103 E C 2.054 178.423 176.600 -0.386 0.000 0.991 103 E CA 1.402 57.548 56.400 -0.423 0.000 0.799 103 E CB -0.072 29.507 29.700 -0.202 0.000 0.748 103 E HN 0.339 nan 8.360 nan 0.000 0.449 104 E N 0.381 120.413 120.200 -0.280 0.000 2.047 104 E HA -0.149 4.203 4.350 0.004 0.000 0.191 104 E C 1.984 178.204 176.600 -0.634 0.000 0.987 104 E CA 1.024 57.320 56.400 -0.174 0.000 0.799 104 E CB -0.400 29.442 29.700 0.237 0.000 0.752 104 E HN 0.361 nan 8.360 nan 0.000 0.449 105 A N 1.146 123.374 122.820 -0.986 0.000 1.902 105 A HA -0.170 4.153 4.320 0.004 0.000 0.217 105 A C 2.525 179.535 177.584 -0.957 0.000 1.181 105 A CA 1.908 53.094 52.037 -1.417 0.000 0.623 105 A CB -0.604 17.689 19.000 -1.178 0.000 0.818 105 A HN 0.189 nan 8.150 nan 0.000 0.443 106 S N -0.143 115.118 115.700 -0.732 0.000 2.370 106 S HA -0.098 4.374 4.470 0.004 0.000 0.226 106 S C 2.281 176.589 174.600 -0.487 0.000 1.033 106 S CA 1.245 59.087 58.200 -0.597 0.000 1.011 106 S CB -0.501 62.270 63.200 -0.715 0.000 0.852 106 S HN 0.826 nan 8.310 nan 0.000 0.457 107 A N 1.181 123.733 122.820 -0.447 0.000 1.978 107 A HA 0.098 4.420 4.320 0.004 0.000 0.220 107 A C 2.125 179.516 177.584 -0.322 0.000 1.170 107 A CA 1.596 53.445 52.037 -0.314 0.000 0.636 107 A CB -0.733 18.138 19.000 -0.215 0.000 0.810 107 A HN 0.527 nan 8.150 nan 0.000 0.448 108 A N -1.930 120.588 122.820 -0.504 0.000 2.238 108 A HA 0.413 4.735 4.320 0.004 0.000 0.208 108 A C 1.730 179.055 177.584 -0.432 0.000 1.177 108 A CA 1.169 52.902 52.037 -0.506 0.000 0.804 108 A CB -0.901 17.529 19.000 -0.949 0.000 0.823 108 A HN 1.880 nan 8.150 nan 0.000 0.482 109 G N -1.290 107.279 108.800 -0.384 0.000 2.141 109 G HA2 -0.197 3.765 3.960 0.004 0.000 0.231 109 G HA3 -0.197 3.765 3.960 0.004 0.000 0.231 109 G C 0.253 175.005 174.900 -0.246 0.000 0.984 109 G CA 0.217 45.154 45.100 -0.271 0.000 0.660 109 G HN 0.527 nan 8.290 nan 0.000 0.525 110 L N 1.524 122.532 121.223 -0.358 0.000 2.990 110 L HA 0.283 4.625 4.340 0.004 0.000 0.231 110 L C 1.947 178.804 176.870 -0.022 0.000 1.341 110 L CA -0.608 54.127 54.840 -0.175 0.000 1.208 110 L CB 0.427 42.181 42.059 -0.508 0.000 1.571 110 L HN 0.096 nan 8.230 nan 0.000 0.453 111 V N -1.366 118.502 119.914 -0.077 0.000 2.346 111 V HA -0.115 4.008 4.120 0.004 0.000 0.244 111 V C 0.369 176.582 176.094 0.197 0.000 1.037 111 V CA 1.109 63.333 62.300 -0.127 0.000 1.029 111 V CB -0.479 30.982 31.823 -0.603 0.000 0.663 111 V HN 0.306 nan 8.190 nan 0.000 0.454 112 Y N -0.389 120.138 120.300 0.378 0.000 2.429 112 Y HA 0.805 5.357 4.550 0.004 0.000 0.342 112 Y C 0.540 176.524 175.900 0.141 0.000 1.004 112 Y CA -0.677 57.609 58.100 0.310 0.000 1.075 112 Y CB 1.565 40.128 38.460 0.171 0.000 1.214 112 Y HN 0.209 nan 8.280 nan 0.000 0.455 113 G N 1.301 110.090 108.800 -0.018 0.000 2.344 113 G HA2 0.486 4.448 3.960 0.004 0.000 0.282 113 G HA3 0.486 4.448 3.960 0.004 0.000 0.282 113 G C -2.441 171.696 174.900 -1.272 0.000 1.281 113 G CA -0.540 44.064 45.100 -0.827 0.000 0.877 113 G HN 0.734 nan 8.290 nan 0.000 0.494 114 L N -3.173 117.132 121.223 -1.529 0.000 2.671 114 L HA 0.946 5.288 4.340 0.004 0.000 0.259 114 L C -0.473 176.119 176.870 -0.463 0.000 1.021 114 L CA -1.358 52.864 54.840 -1.029 0.000 0.871 114 L CB 0.745 42.272 42.059 -0.887 0.000 1.472 114 L HN 0.689 nan 8.230 nan 0.000 0.410 115 T N 2.571 117.053 114.554 -0.121 0.000 2.812 115 T HA 0.728 5.080 4.350 0.004 0.000 0.282 115 T C -0.352 174.263 174.700 -0.143 0.000 0.990 115 T CA -0.346 61.783 62.100 0.049 0.000 0.960 115 T CB 1.285 70.328 68.868 0.292 0.000 0.948 115 T HN 0.525 nan 8.240 nan 0.000 0.438 116 M N 4.336 123.834 119.600 -0.170 0.000 2.061 116 M HA 0.344 4.826 4.480 0.004 0.000 0.346 116 M C -2.611 173.608 176.300 -0.135 0.000 1.112 116 M CA -3.183 51.978 55.300 -0.231 0.000 1.021 116 M CB 0.544 32.968 32.600 -0.292 0.000 1.530 116 M HN 0.136 nan 8.290 nan 0.000 0.437 117 P HA 0.211 nan 4.420 nan 0.000 0.266 117 P C -0.860 176.339 177.300 -0.167 0.000 1.195 117 P CA 0.048 63.090 63.100 -0.096 0.000 0.768 117 P CB 0.446 32.160 31.700 0.023 0.000 0.838 118 L N 4.240 125.276 121.223 -0.312 0.000 2.325 118 L HA 0.437 4.780 4.340 0.004 0.000 0.281 118 L C 0.143 176.715 176.870 -0.496 0.000 1.004 118 L CA -0.481 54.197 54.840 -0.270 0.000 0.823 118 L CB 1.179 43.113 42.059 -0.209 0.000 1.236 118 L HN 0.415 nan 8.230 nan 0.000 0.415 119 H N 2.737 121.809 119.070 0.004 0.000 2.887 119 H HA 0.313 4.871 4.556 0.004 0.000 0.300 119 H C 0.130 175.470 175.328 0.020 0.000 1.038 119 H CA -0.459 55.592 56.048 0.006 0.000 1.352 119 H CB 1.962 31.724 29.762 -0.001 0.000 1.473 119 H HN 0.788 nan 8.280 nan 0.000 0.503 120 G N 0.717 109.576 108.800 0.098 0.000 2.599 120 G HA2 0.318 4.281 3.960 0.004 0.000 0.264 120 G HA3 0.318 4.281 3.960 0.004 0.000 0.264 120 G C 0.927 175.868 174.900 0.068 0.000 1.200 120 G CA 0.072 45.222 45.100 0.084 0.000 0.896 120 G HN 0.635 nan 8.290 nan 0.000 0.536 121 A N 0.259 123.112 122.820 0.055 0.000 2.015 121 A HA 0.004 4.326 4.320 0.004 0.000 0.219 121 A C 2.101 179.698 177.584 0.022 0.000 1.163 121 A CA 0.903 52.961 52.037 0.036 0.000 0.646 121 A CB -0.087 18.932 19.000 0.032 0.000 0.806 121 A HN 0.569 nan 8.150 nan 0.000 0.448 122 R N -1.470 119.043 120.500 0.021 0.000 2.552 122 R HA 0.313 4.655 4.340 0.004 0.000 0.314 122 R C 0.929 177.213 176.300 -0.027 0.000 1.041 122 R CA 0.449 56.546 56.100 -0.005 0.000 1.076 122 R CB 0.098 30.393 30.300 -0.008 0.000 1.290 122 R HN 0.589 nan 8.270 nan 0.000 0.563 123 G N 1.183 109.980 108.800 -0.005 0.000 2.141 123 G HA2 -0.291 3.671 3.960 0.004 0.000 0.242 123 G HA3 -0.291 3.671 3.960 0.004 0.000 0.242 123 G C -0.293 174.594 174.900 -0.021 0.000 0.982 123 G CA -0.244 44.849 45.100 -0.011 0.000 0.662 123 G HN 0.357 nan 8.290 nan 0.000 0.527 124 E N -0.585 119.609 120.200 -0.010 0.000 2.413 124 E HA 0.525 4.877 4.350 0.004 0.000 0.263 124 E C 0.257 176.860 176.600 0.005 0.000 1.015 124 E CA -0.093 56.308 56.400 0.001 0.000 0.916 124 E CB 1.223 30.991 29.700 0.114 0.000 0.947 124 E HN 0.551 nan 8.360 nan 0.000 0.440 125 L N 1.754 122.960 121.223 -0.028 0.000 2.365 125 L HA 0.816 5.159 4.340 0.004 0.000 0.273 125 L C -0.128 176.673 176.870 -0.115 0.000 1.000 125 L CA 0.034 54.820 54.840 -0.090 0.000 0.819 125 L CB 1.676 43.714 42.059 -0.036 0.000 1.284 125 L HN 0.532 nan 8.230 nan 0.000 0.418 126 G N 2.616 111.288 108.800 -0.214 0.000 2.619 126 G HA2 0.838 4.800 3.960 0.004 0.000 0.305 126 G HA3 0.838 4.800 3.960 0.004 0.000 0.305 126 G C -2.152 172.609 174.900 -0.231 0.000 1.330 126 G CA -0.231 44.739 45.100 -0.217 0.000 0.789 126 G HN 1.038 nan 8.290 nan 0.000 0.487 127 A N -0.956 121.711 122.820 -0.255 0.000 2.547 127 A HA 0.707 5.029 4.320 0.004 0.000 0.297 127 A C -1.906 175.552 177.584 -0.210 0.000 1.056 127 A CA -0.517 51.416 52.037 -0.172 0.000 0.688 127 A CB 1.949 20.917 19.000 -0.052 0.000 1.282 127 A HN 1.682 nan 8.150 nan 0.000 0.400 128 L N 1.849 123.002 121.223 -0.117 0.000 2.295 128 L HA 0.686 5.028 4.340 0.004 0.000 0.281 128 L C -0.427 176.433 176.870 -0.017 0.000 1.018 128 L CA 0.259 55.080 54.840 -0.031 0.000 0.841 128 L CB 1.324 43.406 42.059 0.038 0.000 1.218 128 L HN 0.529 nan 8.230 nan 0.000 0.424 129 S N 5.486 121.220 115.700 0.057 0.000 2.475 129 S HA 0.838 5.310 4.470 0.004 0.000 0.298 129 S C -0.854 173.846 174.600 0.166 0.000 1.119 129 S CA -0.404 57.931 58.200 0.226 0.000 1.085 129 S CB 1.198 64.700 63.200 0.503 0.000 1.028 129 S HN 0.452 nan 8.310 nan 0.000 0.489 130 L N 2.600 123.826 121.223 0.006 0.000 2.438 130 L HA 0.522 4.865 4.340 0.004 0.000 0.270 130 L C 0.106 176.932 176.870 -0.073 0.000 0.972 130 L CA -0.440 54.333 54.840 -0.111 0.000 0.831 130 L CB 2.030 43.653 42.059 -0.726 0.000 1.273 130 L HN 0.673 nan 8.230 nan 0.000 0.405 131 S N 1.798 117.635 115.700 0.230 0.000 2.617 131 S HA 0.901 5.373 4.470 0.004 0.000 0.283 131 S C -0.415 174.382 174.600 0.328 0.000 1.189 131 S CA -0.698 57.638 58.200 0.227 0.000 1.036 131 S CB 1.873 65.279 63.200 0.343 0.000 1.014 131 S HN 0.283 nan 8.310 nan 0.000 0.522 132 V N 2.139 122.209 119.914 0.261 0.000 2.540 132 V HA 0.468 4.591 4.120 0.004 0.000 0.302 132 V C -0.452 175.733 176.094 0.152 0.000 1.035 132 V CA -0.799 61.601 62.300 0.166 0.000 0.873 132 V CB 1.739 33.659 31.823 0.162 0.000 0.992 132 V HN 0.907 nan 8.190 nan 0.000 0.428 133 E N 3.229 123.446 120.200 0.028 0.000 2.229 133 E HA 0.737 5.090 4.350 0.004 0.000 0.283 133 E C -0.122 176.493 176.600 0.023 0.000 1.030 133 E CA -0.005 56.422 56.400 0.046 0.000 0.836 133 E CB 2.040 31.732 29.700 -0.014 0.000 1.068 133 E HN 0.873 nan 8.360 nan 0.000 0.401 134 A N 2.662 125.573 122.820 0.151 0.000 2.599 134 A HA 0.355 4.677 4.320 0.004 0.000 0.290 134 A C 0.452 178.118 177.584 0.137 0.000 1.101 134 A CA -0.561 51.514 52.037 0.064 0.000 0.674 134 A CB 1.051 20.022 19.000 -0.049 0.000 1.277 134 A HN 0.410 nan 8.150 nan 0.000 0.419 135 E N 0.254 120.480 120.200 0.044 0.000 2.216 135 E HA -0.031 4.322 4.350 0.004 0.000 0.192 135 E C 0.340 176.988 176.600 0.080 0.000 0.988 135 E CA 1.458 57.894 56.400 0.059 0.000 0.834 135 E CB -0.020 29.689 29.700 0.014 0.000 0.772 135 E HN 0.729 nan 8.360 nan 0.000 0.479 136 N N -1.725 116.960 118.700 -0.025 0.000 2.825 136 N HA 0.220 4.962 4.740 0.004 0.000 0.253 136 N C 0.437 175.626 175.510 -0.535 0.000 1.426 136 N CA -0.733 52.260 53.050 -0.095 0.000 0.851 136 N CB 1.649 40.119 38.487 -0.029 0.000 1.470 136 N HN -0.280 nan 8.380 nan 0.000 0.517 137 R N -0.004 120.153 120.500 -0.571 0.000 2.096 137 R HA -0.084 4.258 4.340 0.004 0.000 0.235 137 R C 1.954 178.055 176.300 -0.332 0.000 1.127 137 R CA 1.946 57.640 56.100 -0.677 0.000 0.968 137 R CB -0.585 29.625 30.300 -0.150 0.000 0.861 137 R HN 0.708 nan 8.270 nan 0.000 0.440 138 A N 0.916 123.624 122.820 -0.187 0.000 1.908 138 A HA -0.252 4.070 4.320 0.004 0.000 0.218 138 A C 2.033 179.547 177.584 -0.116 0.000 1.181 138 A CA 1.804 53.770 52.037 -0.117 0.000 0.627 138 A CB -0.634 18.323 19.000 -0.072 0.000 0.818 138 A HN 0.618 nan 8.150 nan 0.000 0.445 139 E N -0.200 119.918 120.200 -0.136 0.000 2.072 139 E HA -0.104 4.248 4.350 0.004 0.000 0.191 139 E C 2.146 178.697 176.600 -0.080 0.000 0.985 139 E CA 1.019 57.362 56.400 -0.095 0.000 0.801 139 E CB -0.279 29.366 29.700 -0.093 0.000 0.750 139 E HN 0.523 nan 8.360 nan 0.000 0.452 140 A N 1.166 123.877 122.820 -0.182 0.000 1.877 140 A HA -0.243 4.079 4.320 0.004 0.000 0.216 140 A C 1.883 179.486 177.584 0.032 0.000 1.186 140 A CA 1.911 53.895 52.037 -0.088 0.000 0.620 140 A CB -0.893 17.950 19.000 -0.263 0.000 0.822 140 A HN 0.388 nan 8.150 nan 0.000 0.443 141 N N -1.210 117.459 118.700 -0.052 0.000 2.166 141 N HA -0.165 4.577 4.740 0.004 0.000 0.186 141 N C 2.032 177.513 175.510 -0.049 0.000 1.019 141 N CA 1.133 54.149 53.050 -0.057 0.000 0.856 141 N CB -0.158 38.254 38.487 -0.125 0.000 0.993 141 N HN 0.559 nan 8.380 nan 0.000 0.426 142 R N 0.464 120.946 120.500 -0.030 0.000 2.073 142 R HA -0.171 4.171 4.340 0.004 0.000 0.234 142 R C 2.048 178.358 176.300 0.017 0.000 1.134 142 R CA 1.292 57.383 56.100 -0.015 0.000 0.952 142 R CB -0.374 29.922 30.300 -0.007 0.000 0.850 142 R HN 0.226 nan 8.270 nan 0.000 0.433 143 F N 1.071 120.974 119.950 -0.077 0.000 2.102 143 F HA -0.183 4.347 4.527 0.004 0.000 0.298 143 F C 2.037 177.799 175.800 -0.063 0.000 1.105 143 F CA 1.830 59.773 58.000 -0.095 0.000 1.239 143 F CB -0.257 38.650 39.000 -0.154 0.000 0.991 143 F HN -0.007 nan 8.300 nan 0.000 0.474 144 M N 0.006 119.498 119.600 -0.181 0.000 2.117 144 M HA -0.190 4.293 4.480 0.004 0.000 0.262 144 M C 2.087 178.352 176.300 -0.058 0.000 1.065 144 M CA 1.604 56.830 55.300 -0.123 0.000 1.114 144 M CB -0.625 32.146 32.600 0.285 0.000 1.361 144 M HN 0.106 nan 8.290 nan 0.000 0.408 145 E N 0.461 120.639 120.200 -0.037 0.000 2.118 145 E HA -0.153 4.200 4.350 0.004 0.000 0.195 145 E C 2.140 178.711 176.600 -0.047 0.000 0.992 145 E CA 1.830 58.222 56.400 -0.013 0.000 0.804 145 E CB -0.488 29.183 29.700 -0.049 0.000 0.741 145 E HN 0.573 nan 8.360 nan 0.000 0.458 146 S N 0.382 116.004 115.700 -0.130 0.000 2.447 146 S HA -0.089 4.383 4.470 0.004 0.000 0.233 146 S C 1.926 176.437 174.600 -0.148 0.000 1.006 146 S CA 1.209 59.333 58.200 -0.127 0.000 0.957 146 S CB -0.196 62.931 63.200 -0.123 0.000 0.773 146 S HN 0.152 nan 8.310 nan 0.000 0.507 147 V N -2.099 117.671 119.914 -0.240 0.000 3.477 147 V HA 0.457 4.580 4.120 0.004 0.000 0.297 147 V C 1.660 177.766 176.094 0.021 0.000 1.433 147 V CA 0.029 62.241 62.300 -0.148 0.000 1.052 147 V CB -0.233 31.404 31.823 -0.310 0.000 0.895 147 V HN 0.309 nan 8.190 nan 0.000 0.438 148 L N 1.810 123.071 121.223 0.064 0.000 2.012 148 L HA 0.060 4.402 4.340 0.004 0.000 0.210 148 L C -0.044 176.986 176.870 0.267 0.000 1.073 148 L CA 2.701 57.659 54.840 0.198 0.000 0.748 148 L CB -1.505 40.720 42.059 0.276 0.000 0.891 148 L HN 0.269 nan 8.230 nan 0.000 0.431 149 P HA -0.132 nan 4.420 nan 0.000 0.215 149 P C 1.630 179.041 177.300 0.185 0.000 1.153 149 P CA 2.004 65.204 63.100 0.167 0.000 0.853 149 P CB -0.177 31.566 31.700 0.072 0.000 0.788 150 T N 0.088 114.729 114.554 0.144 0.000 2.674 150 T HA -0.157 4.196 4.350 0.004 0.000 0.265 150 T C 1.693 176.498 174.700 0.176 0.000 1.039 150 T CA 1.119 63.304 62.100 0.142 0.000 1.150 150 T CB -1.066 67.868 68.868 0.110 0.000 0.864 150 T HN -0.008 nan 8.240 nan 0.000 0.427 151 L N 0.366 121.692 121.223 0.171 0.000 2.043 151 L HA -0.091 4.251 4.340 0.004 0.000 0.212 151 L C 2.117 179.077 176.870 0.149 0.000 1.075 151 L CA 1.709 56.620 54.840 0.119 0.000 0.752 151 L CB -0.811 41.281 42.059 0.054 0.000 0.891 151 L HN 0.422 nan 8.230 nan 0.000 0.432 152 W N -0.248 121.074 121.300 0.036 0.000 2.388 152 W HA -0.190 4.472 4.660 0.004 0.000 0.294 152 W C 2.392 178.932 176.519 0.036 0.000 1.212 152 W CA 1.730 59.092 57.345 0.028 0.000 1.271 152 W CB -0.317 29.159 29.460 0.027 0.000 1.126 152 W HN 0.258 nan 8.180 nan 0.000 0.535 153 M N -0.316 119.483 119.600 0.332 0.000 2.077 153 M HA -0.237 4.245 4.480 0.004 0.000 0.261 153 M C 2.342 178.819 176.300 0.295 0.000 1.070 153 M CA 1.501 56.955 55.300 0.256 0.000 1.125 153 M CB -1.237 31.526 32.600 0.271 0.000 1.339 153 M HN -0.103 nan 8.290 nan 0.000 0.409 154 L N 1.263 122.649 121.223 0.272 0.000 2.043 154 L HA -0.291 4.051 4.340 0.004 0.000 0.212 154 L C 2.492 179.492 176.870 0.218 0.000 1.075 154 L CA 1.962 56.950 54.840 0.246 0.000 0.752 154 L CB -0.314 41.829 42.059 0.140 0.000 0.891 154 L HN 0.282 nan 8.230 nan 0.000 0.432 155 K N -1.146 119.339 120.400 0.143 0.000 2.097 155 K HA -0.189 4.133 4.320 0.004 0.000 0.206 155 K C 1.600 178.296 176.600 0.160 0.000 1.049 155 K CA 1.911 58.272 56.287 0.123 0.000 0.933 155 K CB -0.588 31.908 32.500 -0.007 0.000 0.717 155 K HN 0.271 nan 8.250 nan 0.000 0.442 156 D N -0.204 120.256 120.400 0.101 0.000 2.123 156 D HA -0.080 4.563 4.640 0.004 0.000 0.200 156 D C 1.805 178.087 176.300 -0.029 0.000 0.976 156 D CA 1.007 55.013 54.000 0.009 0.000 0.831 156 D CB -0.276 40.468 40.800 -0.093 0.000 0.974 156 D HN 0.211 nan 8.370 nan 0.000 0.469 157 Y N 1.563 121.878 120.300 0.024 0.000 2.128 157 Y HA -0.161 4.391 4.550 0.003 0.000 0.284 157 Y C 2.507 178.591 175.900 0.307 0.000 1.154 157 Y CA 1.132 59.225 58.100 -0.013 0.000 1.149 157 Y CB -0.736 37.721 38.460 -0.004 0.000 0.976 157 Y HN -0.077 nan 8.280 nan 0.000 0.505 158 A N -0.293 122.794 122.820 0.445 0.000 1.902 158 A HA -0.194 4.128 4.320 0.004 0.000 0.217 158 A C 2.214 180.164 177.584 0.610 0.000 1.181 158 A CA 1.763 54.078 52.037 0.463 0.000 0.623 158 A CB -1.108 18.124 19.000 0.386 0.000 0.818 158 A HN 0.432 nan 8.150 nan 0.000 0.443 159 L N -0.574 120.982 121.223 0.556 0.000 2.017 159 L HA -0.164 4.178 4.340 0.004 0.000 0.208 159 L C 2.436 179.514 176.870 0.346 0.000 1.073 159 L CA 2.776 57.908 54.840 0.488 0.000 0.745 159 L CB -0.816 41.401 42.059 0.263 0.000 0.894 159 L HN 0.456 nan 8.230 nan 0.000 0.432 160 Q N -0.851 119.124 119.800 0.291 0.000 2.050 160 Q HA -0.180 4.162 4.340 0.004 0.000 0.202 160 Q C 2.519 178.712 176.000 0.322 0.000 0.980 160 Q CA 2.210 58.167 55.803 0.258 0.000 0.840 160 Q CB -0.511 28.340 28.738 0.187 0.000 0.898 160 Q HN 0.594 nan 8.270 nan 0.000 0.424 161 S N -1.117 114.880 115.700 0.495 0.000 2.345 161 S HA -0.054 4.418 4.470 0.004 0.000 0.220 161 S C 1.888 176.494 174.600 0.010 0.000 1.031 161 S CA 1.263 59.679 58.200 0.360 0.000 0.996 161 S CB -0.873 62.669 63.200 0.571 0.000 0.882 161 S HN 0.640 nan 8.310 nan 0.000 0.445 162 G N 0.834 109.614 108.800 -0.034 0.000 2.442 162 G HA2 -0.098 3.864 3.960 0.004 0.000 0.219 162 G HA3 -0.098 3.864 3.960 0.004 0.000 0.219 162 G C 1.633 176.250 174.900 -0.472 0.000 1.141 162 G CA 1.031 45.727 45.100 -0.673 0.000 0.763 162 G HN 0.675 nan 8.290 nan 0.000 0.554 163 A N 0.783 123.539 122.820 -0.107 0.000 1.933 163 A HA 0.159 4.481 4.320 0.004 0.000 0.218 163 A C 2.674 180.147 177.584 -0.185 0.000 1.175 163 A CA 2.080 54.066 52.037 -0.085 0.000 0.628 163 A CB -0.934 18.141 19.000 0.125 0.000 0.814 163 A HN 0.509 nan 8.150 nan 0.000 0.444 164 G N -0.205 108.497 108.800 -0.164 0.000 2.404 164 G HA2 -0.102 3.861 3.960 0.004 0.000 0.215 164 G HA3 -0.102 3.861 3.960 0.004 0.000 0.215 164 G C 1.491 176.204 174.900 -0.311 0.000 1.174 164 G CA 1.114 46.118 45.100 -0.159 0.000 0.780 164 G HN 0.506 nan 8.290 nan 0.000 0.537 165 L N 1.373 122.299 121.223 -0.496 0.000 2.046 165 L HA 0.121 4.463 4.340 0.004 0.000 0.208 165 L C 2.998 179.401 176.870 -0.778 0.000 1.077 165 L CA 2.335 56.807 54.840 -0.612 0.000 0.747 165 L CB -0.650 40.871 42.059 -0.896 0.000 0.896 165 L HN 0.228 nan 8.230 nan 0.000 0.432 166 A N -1.566 120.503 122.820 -1.251 0.000 1.872 166 A HA 0.058 4.380 4.320 0.004 0.000 0.214 166 A C 0.684 177.600 177.584 -1.114 0.000 1.187 166 A CA 1.184 52.140 52.037 -1.802 0.000 0.614 166 A CB -0.531 16.897 19.000 -2.620 0.000 0.826 166 A HN 0.370 nan 8.150 nan 0.000 0.442 167 F N 0.000 119.749 119.950 -0.334 0.000 2.286 167 F HA 0.000 4.529 4.527 0.003 0.000 0.279 167 F CA 0.000 57.886 58.000 -0.191 0.000 1.383 167 F CB 0.000 38.910 39.000 -0.149 0.000 1.145 167 F HN 0.000 nan 8.300 nan 0.000 0.574