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 2ucz_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKTAQKRLLK ELQQLIKDSP PGIVAGPKSE NNIFIWDCLI QGPPDTPYAD DATA SEQUENCE GVFNAKLEFP KDYPLSPPKL TFTPSILHPN IYPNGEVCIS ILHSPGDDPN DATA SEQUENCE MYELAEERWS PVQSVEKILL SVMSMLSEPN IESGANIDAC ILWRDNRPEF DATA SEQUENCE ERQVKLSILK SLGF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.733 174.600 0.221 0.000 1.055 2 S CA 0.000 58.338 58.200 0.231 0.000 1.107 2 S CB 0.000 63.284 63.200 0.140 0.000 0.593 3 K N 1.574 122.053 120.400 0.130 0.000 2.262 3 K HA 0.246 4.567 4.320 0.002 0.000 0.200 3 K C 1.889 178.551 176.600 0.104 0.000 1.049 3 K CA 1.861 58.211 56.287 0.106 0.000 0.979 3 K CB -0.456 32.082 32.500 0.064 0.000 0.773 3 K HN 0.381 nan 8.250 nan 0.000 0.474 4 T N -1.202 113.411 114.554 0.098 0.000 2.896 4 T HA 0.079 4.430 4.350 0.002 0.000 0.263 4 T C 1.768 176.525 174.700 0.096 0.000 1.050 4 T CA 1.160 63.307 62.100 0.079 0.000 1.140 4 T CB -0.255 68.649 68.868 0.059 0.000 0.877 4 T HN 0.197 nan 8.240 nan 0.000 0.457 5 A N 0.768 123.668 122.820 0.133 0.000 1.933 5 A HA -0.074 4.247 4.320 0.002 0.000 0.218 5 A C 2.379 180.017 177.584 0.090 0.000 1.175 5 A CA 1.709 53.828 52.037 0.135 0.000 0.628 5 A CB -0.792 18.290 19.000 0.137 0.000 0.814 5 A HN 0.656 nan 8.150 nan 0.000 0.444 6 Q N -0.475 119.424 119.800 0.166 0.000 2.083 6 Q HA -0.158 4.183 4.340 0.002 0.000 0.198 6 Q C 1.591 177.649 176.000 0.097 0.000 0.969 6 Q CA 1.235 57.139 55.803 0.168 0.000 0.838 6 Q CB -0.048 28.827 28.738 0.229 0.000 0.900 6 Q HN 0.475 nan 8.270 nan 0.000 0.436 7 K N 0.566 121.017 120.400 0.085 0.000 2.147 7 K HA -0.172 4.149 4.320 0.002 0.000 0.205 7 K C 2.039 178.675 176.600 0.061 0.000 1.049 7 K CA 1.107 57.431 56.287 0.062 0.000 0.936 7 K CB -0.319 32.212 32.500 0.052 0.000 0.722 7 K HN 0.087 nan 8.250 nan 0.000 0.446 8 R N 1.535 122.079 120.500 0.073 0.000 2.062 8 R HA 0.022 4.363 4.340 0.002 0.000 0.231 8 R C 2.313 178.670 176.300 0.095 0.000 1.136 8 R CA 1.116 57.272 56.100 0.093 0.000 0.948 8 R CB -0.756 29.625 30.300 0.136 0.000 0.845 8 R HN 0.102 nan 8.270 nan 0.000 0.430 9 L N 0.324 121.566 121.223 0.032 0.000 2.187 9 L HA -0.156 4.185 4.340 0.002 0.000 0.213 9 L C 2.110 179.030 176.870 0.084 0.000 1.100 9 L CA 0.489 55.300 54.840 -0.048 0.000 0.765 9 L CB -0.450 41.451 42.059 -0.265 0.000 0.904 9 L HN 0.276 nan 8.230 nan 0.000 0.437 10 L N 0.162 121.423 121.223 0.063 0.000 2.056 10 L HA -0.182 4.159 4.340 0.002 0.000 0.207 10 L C 2.480 179.378 176.870 0.047 0.000 1.078 10 L CA 1.854 56.723 54.840 0.049 0.000 0.749 10 L CB -0.774 41.308 42.059 0.038 0.000 0.901 10 L HN 0.265 nan 8.230 nan 0.000 0.433 11 K N -0.388 120.047 120.400 0.057 0.000 2.001 11 K HA -0.150 4.171 4.320 0.002 0.000 0.208 11 K C 1.882 178.526 176.600 0.073 0.000 1.048 11 K CA 1.248 57.567 56.287 0.053 0.000 0.932 11 K CB -0.154 32.377 32.500 0.052 0.000 0.715 11 K HN 0.318 nan 8.250 nan 0.000 0.437 12 E N 0.804 121.072 120.200 0.114 0.000 2.085 12 E HA -0.220 4.131 4.350 0.002 0.000 0.194 12 E C 2.032 178.739 176.600 0.179 0.000 0.994 12 E CA 1.010 57.507 56.400 0.162 0.000 0.801 12 E CB -0.143 29.684 29.700 0.212 0.000 0.743 12 E HN 0.111 nan 8.360 nan 0.000 0.453 13 L N 1.463 122.784 121.223 0.163 0.000 1.994 13 L HA -0.209 4.133 4.340 0.002 0.000 0.208 13 L C 2.420 179.263 176.870 -0.045 0.000 1.071 13 L CA 1.842 56.673 54.840 -0.015 0.000 0.745 13 L CB -0.649 41.323 42.059 -0.145 0.000 0.892 13 L HN 0.067 nan 8.230 nan 0.000 0.431 14 Q N -0.731 119.059 119.800 -0.017 0.000 2.096 14 Q HA -0.274 4.067 4.340 0.002 0.000 0.204 14 Q C 2.225 178.224 176.000 -0.002 0.000 0.982 14 Q CA 2.231 58.024 55.803 -0.018 0.000 0.850 14 Q CB -0.081 28.655 28.738 -0.003 0.000 0.901 14 Q HN 0.688 nan 8.270 nan 0.000 0.422 15 Q N -0.238 119.576 119.800 0.023 0.000 2.079 15 Q HA -0.069 4.272 4.340 0.002 0.000 0.200 15 Q C 2.321 178.340 176.000 0.032 0.000 0.974 15 Q CA 0.844 56.666 55.803 0.031 0.000 0.840 15 Q CB 0.069 28.836 28.738 0.048 0.000 0.898 15 Q HN 0.391 nan 8.270 nan 0.000 0.430 16 L N 0.271 121.521 121.223 0.044 0.000 2.017 16 L HA -0.207 4.134 4.340 0.002 0.000 0.208 16 L C 2.278 179.153 176.870 0.007 0.000 1.073 16 L CA 1.032 55.899 54.840 0.045 0.000 0.745 16 L CB -0.362 41.745 42.059 0.080 0.000 0.894 16 L HN 0.290 nan 8.230 nan 0.000 0.432 17 I N -0.272 120.283 120.570 -0.025 0.000 2.264 17 I HA -0.312 3.860 4.170 0.002 0.000 0.248 17 I C 2.455 178.560 176.117 -0.021 0.000 1.111 17 I CA 1.188 62.464 61.300 -0.040 0.000 1.382 17 I CB -0.221 37.739 38.000 -0.066 0.000 1.060 17 I HN 0.230 nan 8.210 nan 0.000 0.418 18 K N -0.152 120.242 120.400 -0.011 0.000 2.067 18 K HA -0.028 4.293 4.320 0.002 0.000 0.203 18 K C 0.647 177.249 176.600 0.003 0.000 1.048 18 K CA 0.984 57.268 56.287 -0.005 0.000 0.954 18 K CB -0.500 31.998 32.500 -0.002 0.000 0.737 18 K HN 0.152 nan 8.250 nan 0.000 0.444 19 D N 1.119 121.525 120.400 0.011 0.000 2.930 19 D HA 0.057 4.698 4.640 0.002 0.000 0.304 19 D C -1.053 175.260 176.300 0.023 0.000 1.298 19 D CA -0.065 53.945 54.000 0.017 0.000 0.949 19 D CB 0.284 41.096 40.800 0.021 0.000 1.013 19 D HN -0.184 nan 8.370 nan 0.000 0.510 20 S N 1.904 117.614 115.700 0.017 0.000 2.488 20 S HA 0.280 4.751 4.470 0.002 0.000 0.278 20 S C -2.160 172.456 174.600 0.027 0.000 1.259 20 S CA -1.194 57.020 58.200 0.022 0.000 1.061 20 S CB 0.388 63.594 63.200 0.010 0.000 0.910 20 S HN 0.268 nan 8.310 nan 0.000 0.491 21 P HA 0.141 nan 4.420 nan 0.000 0.264 21 P C -2.411 174.910 177.300 0.035 0.000 1.183 21 P CA -0.918 62.206 63.100 0.040 0.000 0.763 21 P CB -0.097 31.633 31.700 0.050 0.000 0.807 22 P HA -0.021 nan 4.420 nan 0.000 0.264 22 P C 0.768 178.090 177.300 0.036 0.000 1.193 22 P CA 0.818 63.937 63.100 0.031 0.000 0.763 22 P CB 0.302 32.022 31.700 0.032 0.000 0.810 23 G N 2.644 111.461 108.800 0.029 0.000 2.143 23 G HA2 -0.216 3.745 3.960 0.002 0.000 0.249 23 G HA3 -0.216 3.745 3.960 0.002 0.000 0.249 23 G C -0.037 174.882 174.900 0.031 0.000 0.981 23 G CA 0.004 45.122 45.100 0.030 0.000 0.665 23 G HN 0.568 nan 8.290 nan 0.000 0.528 24 I N -0.635 119.952 120.570 0.029 0.000 2.656 24 I HA 0.622 4.793 4.170 0.002 0.000 0.292 24 I C -0.779 175.351 176.117 0.022 0.000 1.144 24 I CA -1.267 60.051 61.300 0.030 0.000 1.038 24 I CB 2.501 40.528 38.000 0.045 0.000 1.244 24 I HN 0.021 nan 8.210 nan 0.000 0.420 25 V N 5.387 125.310 119.914 0.014 0.000 2.569 25 V HA 0.921 5.042 4.120 0.002 0.000 0.301 25 V C -0.937 175.163 176.094 0.009 0.000 1.044 25 V CA 0.040 62.341 62.300 0.001 0.000 0.874 25 V CB 1.538 33.351 31.823 -0.016 0.000 1.002 25 V HN 0.895 nan 8.190 nan 0.000 0.424 26 A N 4.475 127.305 122.820 0.015 0.000 2.498 26 A HA 1.086 5.407 4.320 0.002 0.000 0.298 26 A C -0.080 177.431 177.584 -0.123 0.000 1.075 26 A CA -0.093 51.977 52.037 0.055 0.000 0.714 26 A CB 2.053 21.193 19.000 0.232 0.000 1.299 26 A HN 2.221 nan 8.150 nan 0.000 0.407 27 G N 0.491 109.162 108.800 -0.214 0.000 2.325 27 G HA2 0.554 4.515 3.960 0.002 0.000 0.297 27 G HA3 0.554 4.515 3.960 0.002 0.000 0.297 27 G C -3.569 171.026 174.900 -0.508 0.000 1.448 27 G CA -0.408 44.260 45.100 -0.720 0.000 0.838 27 G HN 0.653 nan 8.290 nan 0.000 0.579 28 P HA 0.287 nan 4.420 nan 0.000 0.276 28 P C 0.020 177.243 177.300 -0.128 0.000 1.252 28 P CA -0.317 62.648 63.100 -0.225 0.000 0.802 28 P CB 1.778 33.368 31.700 -0.184 0.000 1.035 29 K N -0.287 120.090 120.400 -0.038 0.000 2.168 29 K HA 0.102 4.423 4.320 0.002 0.000 0.201 29 K C 1.307 177.888 176.600 -0.032 0.000 1.049 29 K CA 0.571 56.839 56.287 -0.032 0.000 0.974 29 K CB -0.229 32.269 32.500 -0.004 0.000 0.792 29 K HN 0.300 nan 8.250 nan 0.000 0.463 30 S N 0.898 116.589 115.700 -0.014 0.000 2.578 30 S HA 0.050 4.521 4.470 0.002 0.000 0.283 30 S C 0.748 175.338 174.600 -0.017 0.000 1.195 30 S CA -0.649 57.544 58.200 -0.011 0.000 1.050 30 S CB 1.611 64.814 63.200 0.005 0.000 1.012 30 S HN 0.255 nan 8.310 nan 0.000 0.511 31 E N 2.587 122.774 120.200 -0.020 0.000 2.268 31 E HA -0.122 4.229 4.350 0.002 0.000 0.195 31 E C 0.687 177.286 176.600 -0.001 0.000 0.995 31 E CA 0.804 57.191 56.400 -0.021 0.000 0.836 31 E CB 0.066 29.753 29.700 -0.022 0.000 0.763 31 E HN 0.599 nan 8.360 nan 0.000 0.491 32 N N 0.481 119.184 118.700 0.004 0.000 2.436 32 N HA -0.071 4.670 4.740 0.002 0.000 0.178 32 N C 0.435 175.961 175.510 0.027 0.000 1.026 32 N CA 0.287 53.343 53.050 0.009 0.000 0.880 32 N CB -0.142 38.341 38.487 -0.007 0.000 1.061 32 N HN -0.024 nan 8.380 nan 0.000 0.434 33 N N 1.657 120.380 118.700 0.038 0.000 2.602 33 N HA 0.137 4.878 4.740 0.002 0.000 0.238 33 N C 0.287 175.903 175.510 0.177 0.000 1.084 33 N CA 0.002 53.098 53.050 0.077 0.000 0.952 33 N CB 0.033 38.554 38.487 0.057 0.000 1.244 33 N HN 0.180 nan 8.380 nan 0.000 0.512 34 I N 1.920 122.657 120.570 0.278 0.000 3.793 34 I HA 0.080 4.251 4.170 0.002 0.000 0.315 34 I C 0.151 176.592 176.117 0.540 0.000 1.275 34 I CA 0.136 61.660 61.300 0.373 0.000 1.214 34 I CB -0.016 38.157 38.000 0.287 0.000 1.018 34 I HN 0.285 nan 8.210 nan 0.000 0.439 35 F N 1.467 121.505 119.950 0.146 0.000 2.811 35 F HA 0.276 4.804 4.527 0.002 0.000 0.301 35 F C 0.615 176.558 175.800 0.237 0.000 1.151 35 F CA 0.316 58.398 58.000 0.136 0.000 1.412 35 F CB -0.150 38.896 39.000 0.076 0.000 1.113 35 F HN -0.124 nan 8.300 nan 0.000 0.579 36 I N -0.890 119.961 120.570 0.469 0.000 2.500 36 I HA 0.208 4.379 4.170 0.002 0.000 0.286 36 I C -1.278 175.170 176.117 0.551 0.000 1.063 36 I CA -0.688 60.832 61.300 0.367 0.000 1.062 36 I CB 1.371 39.497 38.000 0.211 0.000 1.223 36 I HN -0.190 nan 8.210 nan 0.000 0.435 37 W N 3.727 125.094 121.300 0.111 0.000 2.639 37 W HA 0.518 5.179 4.660 0.001 0.000 0.347 37 W C -0.313 176.207 176.519 0.002 0.000 1.067 37 W CA -0.615 56.771 57.345 0.068 0.000 1.218 37 W CB 0.965 30.500 29.460 0.126 0.000 1.393 37 W HN 0.251 nan 8.180 nan 0.000 0.557 38 D N 0.656 121.182 120.400 0.210 0.000 2.256 38 D HA 0.530 5.171 4.640 0.002 0.000 0.246 38 D C -0.906 175.435 176.300 0.068 0.000 1.042 38 D CA -0.061 53.991 54.000 0.087 0.000 0.841 38 D CB 1.615 42.437 40.800 0.035 0.000 1.223 38 D HN 0.123 nan 8.370 nan 0.000 0.470 39 C N 1.773 121.080 119.300 0.012 0.000 2.634 39 C HA 0.623 5.084 4.460 0.002 0.000 0.313 39 C C -0.265 174.703 174.990 -0.037 0.000 1.198 39 C CA -0.775 58.237 59.018 -0.011 0.000 1.605 39 C CB 0.924 28.631 27.740 -0.056 0.000 2.196 39 C HN 0.458 nan 8.230 nan 0.000 0.486 40 L N 2.891 124.102 121.223 -0.021 0.000 2.442 40 L HA 0.523 4.864 4.340 0.002 0.000 0.261 40 L C -0.967 175.902 176.870 -0.002 0.000 1.000 40 L CA -0.011 54.818 54.840 -0.018 0.000 0.882 40 L CB 0.603 42.649 42.059 -0.022 0.000 1.207 40 L HN 0.617 nan 8.230 nan 0.000 0.443 41 I N 2.742 123.328 120.570 0.027 0.000 2.339 41 I HA 0.295 4.466 4.170 0.002 0.000 0.290 41 I C -0.109 176.061 176.117 0.089 0.000 0.994 41 I CA -0.396 60.959 61.300 0.091 0.000 1.191 41 I CB 1.693 39.789 38.000 0.159 0.000 1.343 41 I HN 0.525 nan 8.210 nan 0.000 0.458 42 Q N 3.909 123.736 119.800 0.047 0.000 2.235 42 Q HA 0.434 4.775 4.340 0.002 0.000 0.250 42 Q C 0.387 176.467 176.000 0.133 0.000 0.909 42 Q CA -0.719 55.073 55.803 -0.019 0.000 0.910 42 Q CB 1.707 30.436 28.738 -0.015 0.000 1.223 42 Q HN 0.808 nan 8.270 nan 0.000 0.432 43 G N 3.337 112.250 108.800 0.188 0.000 2.380 43 G HA2 0.162 4.123 3.960 0.002 0.000 0.242 43 G HA3 0.162 4.123 3.960 0.002 0.000 0.242 43 G C -2.219 172.830 174.900 0.248 0.000 1.298 43 G CA -0.695 44.650 45.100 0.408 0.000 0.878 43 G HN 0.390 nan 8.290 nan 0.000 0.542 44 P HA 0.075 nan 4.420 nan 0.000 0.269 44 P C -1.977 175.420 177.300 0.162 0.000 1.215 44 P CA -1.183 62.016 63.100 0.165 0.000 0.780 44 P CB 0.994 32.784 31.700 0.150 0.000 0.898 45 P HA -0.230 nan 4.420 nan 0.000 0.216 45 P C 0.535 177.898 177.300 0.104 0.000 1.151 45 P CA 1.896 65.056 63.100 0.099 0.000 0.953 45 P CB -0.178 31.570 31.700 0.078 0.000 0.789 46 D N -1.505 118.960 120.400 0.108 0.000 2.460 46 D HA 0.053 4.694 4.640 0.002 0.000 0.229 46 D C 0.465 176.844 176.300 0.131 0.000 1.170 46 D CA 0.441 54.503 54.000 0.104 0.000 0.827 46 D CB -0.291 40.561 40.800 0.087 0.000 0.973 46 D HN 0.318 nan 8.370 nan 0.000 0.496 47 T N -2.490 112.166 114.554 0.171 0.000 2.945 47 T HA 0.336 4.687 4.350 0.002 0.000 0.286 47 T C -1.994 172.797 174.700 0.152 0.000 1.025 47 T CA -1.837 60.399 62.100 0.227 0.000 1.039 47 T CB 2.699 71.796 68.868 0.382 0.000 1.068 47 T HN -0.287 nan 8.240 nan 0.000 0.497 48 P HA -0.009 nan 4.420 nan 0.000 0.236 48 P C 0.130 177.259 177.300 -0.284 0.000 1.172 48 P CA 0.645 63.644 63.100 -0.168 0.000 0.759 48 P CB -0.291 31.241 31.700 -0.280 0.000 0.843 49 Y N -0.465 119.937 120.300 0.170 0.000 2.497 49 Y HA 0.301 4.852 4.550 0.002 0.000 0.265 49 Y C 2.652 178.697 175.900 0.241 0.000 1.111 49 Y CA 0.320 58.590 58.100 0.284 0.000 1.288 49 Y CB -1.074 37.592 38.460 0.344 0.000 1.082 49 Y HN -0.077 nan 8.280 nan 0.000 0.536 50 A N 0.931 123.913 122.820 0.270 0.000 1.935 50 A HA -0.346 3.975 4.320 0.002 0.000 0.224 50 A C 1.801 179.454 177.584 0.115 0.000 1.324 50 A CA 2.767 54.908 52.037 0.174 0.000 0.686 50 A CB -0.851 18.221 19.000 0.120 0.000 0.837 50 A HN 0.440 nan 8.150 nan 0.000 0.481 51 D N -0.600 119.856 120.400 0.093 0.000 2.249 51 D HA 0.124 4.765 4.640 0.002 0.000 0.205 51 D C 1.282 177.572 176.300 -0.017 0.000 0.962 51 D CA 0.912 54.937 54.000 0.043 0.000 0.860 51 D CB -0.629 40.203 40.800 0.052 0.000 0.955 51 D HN 0.484 nan 8.370 nan 0.000 0.505 52 G N 0.368 109.163 108.800 -0.008 0.000 2.606 52 G HA2 0.394 4.355 3.960 0.002 0.000 0.252 52 G HA3 0.394 4.355 3.960 0.002 0.000 0.252 52 G C -0.436 174.034 174.900 -0.716 0.000 1.206 52 G CA -0.222 44.726 45.100 -0.254 0.000 0.861 52 G HN -0.004 nan 8.290 nan 0.000 0.561 53 V N 1.046 120.428 119.914 -0.886 0.000 2.569 53 V HA 0.455 4.576 4.120 0.002 0.000 0.301 53 V C -1.113 174.527 176.094 -0.756 0.000 1.044 53 V CA -0.566 61.278 62.300 -0.761 0.000 0.874 53 V CB 1.200 32.838 31.823 -0.308 0.000 1.002 53 V HN 0.568 nan 8.190 nan 0.000 0.424 54 F N 2.031 122.050 119.950 0.115 0.000 2.480 54 F HA 0.557 5.085 4.527 0.002 0.000 0.329 54 F C 0.360 176.182 175.800 0.038 0.000 1.091 54 F CA -1.001 57.089 58.000 0.150 0.000 0.972 54 F CB 1.140 40.358 39.000 0.363 0.000 1.150 54 F HN 0.342 nan 8.300 nan 0.000 0.467 55 N N 0.933 119.744 118.700 0.187 0.000 2.479 55 N HA 0.727 5.468 4.740 0.002 0.000 0.285 55 N C -1.085 174.388 175.510 -0.062 0.000 1.075 55 N CA -0.258 52.816 53.050 0.040 0.000 0.967 55 N CB 1.262 39.777 38.487 0.047 0.000 1.137 55 N HN 0.827 nan 8.380 nan 0.000 0.472 56 A N 1.754 124.466 122.820 -0.179 0.000 2.539 56 A HA 0.544 4.865 4.320 0.002 0.000 0.296 56 A C -1.165 176.325 177.584 -0.157 0.000 1.073 56 A CA -0.726 51.130 52.037 -0.301 0.000 0.700 56 A CB 1.409 19.983 19.000 -0.709 0.000 1.296 56 A HN 0.547 nan 8.150 nan 0.000 0.405 57 K N 1.280 121.601 120.400 -0.133 0.000 2.244 57 K HA 0.612 4.934 4.320 0.002 0.000 0.260 57 K C -2.014 174.500 176.600 -0.144 0.000 0.951 57 K CA -0.656 55.584 56.287 -0.080 0.000 0.826 57 K CB 1.359 33.830 32.500 -0.048 0.000 1.108 57 K HN 0.541 nan 8.250 nan 0.000 0.433 58 L N 4.299 125.436 121.223 -0.143 0.000 2.316 58 L HA 0.355 4.696 4.340 0.002 0.000 0.280 58 L C -1.252 175.333 176.870 -0.475 0.000 1.006 58 L CA -0.060 54.558 54.840 -0.370 0.000 0.836 58 L CB 1.321 43.150 42.059 -0.385 0.000 1.221 58 L HN 0.612 nan 8.230 nan 0.000 0.418 59 E N 5.111 124.998 120.200 -0.523 0.000 2.113 59 E HA 0.378 4.729 4.350 0.002 0.000 0.273 59 E C -1.333 174.910 176.600 -0.594 0.000 0.924 59 E CA -0.319 55.849 56.400 -0.386 0.000 0.764 59 E CB 1.123 30.712 29.700 -0.185 0.000 1.104 59 E HN 0.342 nan 8.360 nan 0.000 0.406 60 F N 4.397 124.120 119.950 -0.379 0.000 2.404 60 F HA 0.324 4.852 4.527 0.002 0.000 0.339 60 F C -1.596 174.040 175.800 -0.274 0.000 1.105 60 F CA -2.312 55.385 58.000 -0.505 0.000 1.087 60 F CB 0.583 39.033 39.000 -0.915 0.000 1.143 60 F HN 0.302 nan 8.300 nan 0.000 0.491 61 P HA 0.118 nan 4.420 nan 0.000 0.277 61 P C 0.031 177.444 177.300 0.188 0.000 1.271 61 P CA -0.442 62.709 63.100 0.086 0.000 0.795 61 P CB 1.164 32.882 31.700 0.029 0.000 1.101 62 K N 0.445 121.003 120.400 0.264 0.000 2.211 62 K HA -0.077 4.244 4.320 0.002 0.000 0.203 62 K C 1.131 177.867 176.600 0.228 0.000 1.050 62 K CA 1.391 57.886 56.287 0.347 0.000 0.945 62 K CB -0.635 31.998 32.500 0.222 0.000 0.732 62 K HN 0.617 nan 8.250 nan 0.000 0.451 63 D N -0.843 119.650 120.400 0.154 0.000 2.395 63 D HA -0.091 4.550 4.640 0.002 0.000 0.226 63 D C 0.100 176.471 176.300 0.119 0.000 1.146 63 D CA -0.602 53.468 54.000 0.117 0.000 0.830 63 D CB -0.682 40.166 40.800 0.080 0.000 0.958 63 D HN 0.013 nan 8.370 nan 0.000 0.501 64 Y N 2.772 123.076 120.300 0.007 0.000 2.578 64 Y HA 0.115 4.666 4.550 0.002 0.000 0.339 64 Y C -1.434 174.494 175.900 0.047 0.000 1.231 64 Y CA -1.446 56.661 58.100 0.012 0.000 1.461 64 Y CB 0.993 39.397 38.460 -0.094 0.000 1.323 64 Y HN -0.117 nan 8.280 nan 0.000 0.590 65 P HA 0.016 nan 4.420 nan 0.000 0.257 65 P C 0.913 178.212 177.300 -0.001 0.000 1.325 65 P CA 0.581 63.214 63.100 -0.778 0.000 0.850 65 P CB 0.186 31.478 31.700 -0.681 0.000 1.324 66 L N -0.974 120.266 121.223 0.028 0.000 2.056 66 L HA -0.018 4.323 4.340 0.002 0.000 0.207 66 L C 1.098 178.101 176.870 0.221 0.000 1.078 66 L CA 1.246 56.154 54.840 0.114 0.000 0.749 66 L CB -0.482 41.611 42.059 0.057 0.000 0.901 66 L HN -0.018 nan 8.230 nan 0.000 0.433 67 S N -0.360 115.416 115.700 0.126 0.000 2.501 67 S HA 0.421 4.892 4.470 0.002 0.000 0.301 67 S C -2.252 172.184 174.600 -0.275 0.000 1.096 67 S CA -1.144 57.058 58.200 0.003 0.000 1.063 67 S CB 2.081 65.274 63.200 -0.012 0.000 1.042 67 S HN -0.010 nan 8.310 nan 0.000 0.494 68 P HA 0.339 nan 4.420 nan 0.000 0.274 68 P C -2.649 174.246 177.300 -0.675 0.000 1.256 68 P CA -1.405 60.960 63.100 -1.224 0.000 0.795 68 P CB -0.259 30.782 31.700 -1.100 0.000 1.038 69 P HA 0.239 nan 4.420 nan 0.000 0.297 69 P C -0.814 176.132 177.300 -0.591 0.000 1.303 69 P CA -0.245 62.385 63.100 -0.784 0.000 0.753 69 P CB 0.727 31.631 31.700 -1.326 0.000 1.281 70 K N 0.461 120.533 120.400 -0.547 0.000 2.559 70 K HA 0.366 4.687 4.320 0.002 0.000 0.249 70 K C -1.228 175.169 176.600 -0.339 0.000 0.958 70 K CA -0.772 55.295 56.287 -0.367 0.000 0.901 70 K CB 0.479 32.818 32.500 -0.269 0.000 1.124 70 K HN 0.212 nan 8.250 nan 0.000 0.437 71 L N 3.629 124.686 121.223 -0.278 0.000 2.305 71 L HA 0.471 4.812 4.340 0.002 0.000 0.281 71 L C -0.763 176.048 176.870 -0.097 0.000 1.085 71 L CA 0.638 55.349 54.840 -0.215 0.000 0.813 71 L CB 1.575 43.526 42.059 -0.179 0.000 1.157 71 L HN 0.701 nan 8.230 nan 0.000 0.436 72 T N 4.535 119.037 114.554 -0.087 0.000 3.293 72 T HA 0.409 4.760 4.350 0.002 0.000 0.320 72 T C -0.824 173.896 174.700 0.035 0.000 0.995 72 T CA -0.445 61.671 62.100 0.027 0.000 1.041 72 T CB -0.019 68.846 68.868 -0.004 0.000 1.058 72 T HN 0.216 nan 8.240 nan 0.000 0.453 73 F N 4.551 124.479 119.950 -0.037 0.000 2.502 73 F HA 0.208 4.736 4.527 0.002 0.000 0.371 73 F C 2.390 178.193 175.800 0.006 0.000 1.083 73 F CA 0.258 58.251 58.000 -0.013 0.000 1.174 73 F CB 0.852 39.830 39.000 -0.037 0.000 1.096 73 F HN 0.818 nan 8.300 nan 0.000 0.545 74 T N 1.623 116.250 114.554 0.121 0.000 2.529 74 T HA -0.124 4.227 4.350 0.002 0.000 0.261 74 T C -1.502 173.270 174.700 0.120 0.000 1.110 74 T CA 0.420 62.574 62.100 0.090 0.000 1.192 74 T CB -1.671 67.229 68.868 0.053 0.000 0.864 74 T HN 0.245 nan 8.240 nan 0.000 0.407 75 P HA 0.452 nan 4.420 nan 0.000 0.284 75 P C -0.408 176.981 177.300 0.149 0.000 1.343 75 P CA -0.367 62.810 63.100 0.128 0.000 0.826 75 P CB 0.892 32.671 31.700 0.133 0.000 0.956 76 S N 3.764 119.527 115.700 0.105 0.000 2.558 76 S HA 0.214 4.685 4.470 0.002 0.000 0.288 76 S C 0.454 175.058 174.600 0.007 0.000 1.318 76 S CA -0.340 57.896 58.200 0.060 0.000 1.056 76 S CB -0.455 62.774 63.200 0.050 0.000 0.853 76 S HN 0.393 nan 8.310 nan 0.000 0.505 77 I N 2.365 122.869 120.570 -0.111 0.000 3.133 77 I HA 0.560 4.731 4.170 0.002 0.000 0.311 77 I C -0.605 175.464 176.117 -0.080 0.000 1.072 77 I CA -1.342 59.889 61.300 -0.115 0.000 1.015 77 I CB 1.180 39.023 38.000 -0.262 0.000 1.233 77 I HN 0.422 nan 8.210 nan 0.000 0.473 78 L N 3.794 125.004 121.223 -0.021 0.000 2.342 78 L HA 0.365 4.706 4.340 0.002 0.000 0.285 78 L C -1.186 175.781 176.870 0.161 0.000 1.095 78 L CA 0.512 55.371 54.840 0.031 0.000 0.843 78 L CB -0.672 41.357 42.059 -0.050 0.000 1.201 78 L HN 0.742 nan 8.230 nan 0.000 0.445 79 H N 6.459 125.558 119.070 0.049 0.000 3.123 79 H HA 0.240 4.797 4.556 0.002 0.000 0.346 79 H C -2.375 172.932 175.328 -0.035 0.000 1.138 79 H CA -0.815 55.272 56.048 0.065 0.000 1.273 79 H CB 2.815 32.477 29.762 -0.168 0.000 1.926 79 H HN 0.287 nan 8.280 nan 0.000 0.524 80 P HA -0.077 nan 4.420 nan 0.000 0.223 80 P C 0.061 177.320 177.300 -0.069 0.000 1.144 80 P CA 1.050 64.089 63.100 -0.102 0.000 0.783 80 P CB 0.431 31.967 31.700 -0.273 0.000 0.771 81 N N -0.699 118.058 118.700 0.095 0.000 2.251 81 N HA 0.239 4.981 4.740 0.002 0.000 0.217 81 N C -0.002 175.412 175.510 -0.160 0.000 1.124 81 N CA -0.001 53.008 53.050 -0.069 0.000 0.843 81 N CB 0.211 38.659 38.487 -0.065 0.000 1.024 81 N HN 0.171 nan 8.380 nan 0.000 0.501 82 I N 0.913 121.398 120.570 -0.142 0.000 2.468 82 I HA 0.244 4.416 4.170 0.002 0.000 0.285 82 I C -0.590 175.476 176.117 -0.086 0.000 1.039 82 I CA -0.896 60.323 61.300 -0.134 0.000 1.074 82 I CB 1.058 38.931 38.000 -0.211 0.000 1.228 82 I HN -0.017 nan 8.210 nan 0.000 0.436 83 Y N 7.023 127.313 120.300 -0.016 0.000 2.511 83 Y HA 0.032 4.583 4.550 0.002 0.000 0.347 83 Y C -1.351 174.548 175.900 -0.002 0.000 1.257 83 Y CA -0.771 57.328 58.100 -0.001 0.000 1.469 83 Y CB -0.028 38.433 38.460 0.002 0.000 1.353 83 Y HN 0.441 nan 8.280 nan 0.000 0.617 84 P HA -0.129 nan 4.420 nan 0.000 0.225 84 P C 0.231 177.584 177.300 0.089 0.000 1.148 84 P CA 1.734 64.896 63.100 0.102 0.000 0.779 84 P CB 0.026 31.778 31.700 0.088 0.000 0.780 85 N N -1.942 116.820 118.700 0.103 0.000 2.412 85 N HA 0.092 4.833 4.740 0.002 0.000 0.184 85 N C 1.273 176.824 175.510 0.069 0.000 1.101 85 N CA 0.768 53.853 53.050 0.058 0.000 0.881 85 N CB -0.474 38.020 38.487 0.012 0.000 0.969 85 N HN 0.069 nan 8.380 nan 0.000 0.459 86 G N -0.156 108.705 108.800 0.102 0.000 2.195 86 G HA2 -0.314 3.648 3.960 0.002 0.000 0.224 86 G HA3 -0.314 3.648 3.960 0.002 0.000 0.224 86 G C -0.328 174.660 174.900 0.146 0.000 0.990 86 G CA -0.010 45.157 45.100 0.111 0.000 0.639 86 G HN 0.535 nan 8.290 nan 0.000 0.514 87 E N 0.918 121.209 120.200 0.152 0.000 2.324 87 E HA 0.421 4.772 4.350 0.002 0.000 0.271 87 E C 0.432 177.184 176.600 0.253 0.000 1.028 87 E CA -0.414 56.080 56.400 0.156 0.000 0.890 87 E CB 0.757 30.485 29.700 0.046 0.000 1.004 87 E HN 0.127 nan 8.360 nan 0.000 0.431 88 V N 5.381 125.391 119.914 0.160 0.000 2.488 88 V HA 0.022 4.143 4.120 0.002 0.000 0.277 88 V C 0.087 176.244 176.094 0.105 0.000 1.046 88 V CA -0.561 61.799 62.300 0.100 0.000 0.986 88 V CB 0.925 32.812 31.823 0.106 0.000 0.989 88 V HN 0.777 nan 8.190 nan 0.000 0.475 89 C N 8.718 128.056 119.300 0.064 0.000 2.291 89 C HA 0.778 5.239 4.460 0.002 0.000 0.322 89 C C -0.329 174.697 174.990 0.060 0.000 1.205 89 C CA -0.584 58.508 59.018 0.122 0.000 1.495 89 C CB -1.502 26.281 27.740 0.070 0.000 2.127 89 C HN 0.826 nan 8.230 nan 0.000 0.452 90 I N 3.557 124.201 120.570 0.124 0.000 2.894 90 I HA 0.491 4.662 4.170 0.002 0.000 0.302 90 I C 0.863 177.106 176.117 0.210 0.000 1.188 90 I CA -0.542 60.813 61.300 0.093 0.000 1.014 90 I CB 1.801 39.821 38.000 0.033 0.000 1.242 90 I HN 0.474 nan 8.210 nan 0.000 0.430 91 S N 2.412 118.190 115.700 0.130 0.000 2.419 91 S HA -0.188 4.283 4.470 0.002 0.000 0.235 91 S C 1.600 176.317 174.600 0.196 0.000 1.019 91 S CA 1.148 59.437 58.200 0.148 0.000 0.982 91 S CB -0.467 62.762 63.200 0.048 0.000 0.789 91 S HN 0.744 nan 8.310 nan 0.000 0.490 92 I N 0.560 121.224 120.570 0.158 0.000 2.614 92 I HA 0.079 4.250 4.170 0.002 0.000 0.258 92 I C 1.154 177.427 176.117 0.261 0.000 1.189 92 I CA 0.846 62.264 61.300 0.195 0.000 1.462 92 I CB -0.233 37.862 38.000 0.158 0.000 1.092 92 I HN 0.220 nan 8.210 nan 0.000 0.442 93 L N 1.084 122.386 121.223 0.132 0.000 2.688 93 L HA 0.216 4.557 4.340 0.002 0.000 0.234 93 L C -0.007 176.738 176.870 -0.209 0.000 1.192 93 L CA 0.249 55.041 54.840 -0.080 0.000 0.984 93 L CB -1.185 40.764 42.059 -0.182 0.000 1.232 93 L HN 0.178 nan 8.230 nan 0.000 0.465 94 H N -1.848 117.280 119.070 0.098 0.000 2.797 94 H HA 0.311 4.868 4.556 0.002 0.000 0.372 94 H C -0.183 175.227 175.328 0.136 0.000 1.168 94 H CA -0.611 55.486 56.048 0.082 0.000 1.163 94 H CB 2.128 31.923 29.762 0.055 0.000 1.778 94 H HN -0.089 nan 8.280 nan 0.000 0.551 95 S N 1.579 117.425 115.700 0.243 0.000 2.572 95 S HA 0.029 4.500 4.470 0.002 0.000 0.279 95 S C -1.499 173.185 174.600 0.141 0.000 1.341 95 S CA -0.863 57.444 58.200 0.178 0.000 1.043 95 S CB 0.640 63.916 63.200 0.127 0.000 0.887 95 S HN 0.404 nan 8.310 nan 0.000 0.516 96 P HA 0.157 nan 4.420 nan 0.000 0.216 96 P C 0.941 178.265 177.300 0.040 0.000 1.150 96 P CA 1.557 64.689 63.100 0.053 0.000 0.837 96 P CB -0.328 31.387 31.700 0.026 0.000 0.786 97 G N -0.970 107.856 108.800 0.044 0.000 2.358 97 G HA2 -0.158 3.803 3.960 0.002 0.000 0.198 97 G HA3 -0.158 3.803 3.960 0.002 0.000 0.198 97 G C -0.263 174.651 174.900 0.024 0.000 1.220 97 G CA 0.163 45.282 45.100 0.031 0.000 1.187 97 G HN 0.120 nan 8.290 nan 0.000 0.544 98 D N 0.127 120.538 120.400 0.017 0.000 2.338 98 D HA 0.125 4.766 4.640 0.002 0.000 0.208 98 D C 0.077 176.384 176.300 0.011 0.000 0.997 98 D CA 0.680 54.688 54.000 0.014 0.000 0.880 98 D CB 1.036 41.844 40.800 0.012 0.000 0.980 98 D HN 0.270 nan 8.370 nan 0.000 0.509 99 D N 1.077 121.483 120.400 0.010 0.000 2.613 99 D HA 0.099 4.740 4.640 0.002 0.000 0.312 99 D C -1.747 174.557 176.300 0.005 0.000 1.202 99 D CA -1.694 52.311 54.000 0.008 0.000 0.825 99 D CB 1.177 41.983 40.800 0.009 0.000 1.113 99 D HN -0.086 nan 8.370 nan 0.000 0.502 100 P HA -0.070 nan 4.420 nan 0.000 0.234 100 P C 0.385 177.677 177.300 -0.012 0.000 1.162 100 P CA 0.402 63.498 63.100 -0.007 0.000 0.759 100 P CB 0.402 32.097 31.700 -0.008 0.000 0.813 101 N N -0.786 117.913 118.700 -0.002 0.000 2.336 101 N HA 0.102 4.843 4.740 0.002 0.000 0.189 101 N C 0.943 176.464 175.510 0.018 0.000 1.113 101 N CA 0.226 53.279 53.050 0.003 0.000 0.858 101 N CB -0.456 38.036 38.487 0.008 0.000 0.970 101 N HN 0.290 nan 8.380 nan 0.000 0.471 102 M N -0.134 119.477 119.600 0.019 0.000 2.248 102 M HA -0.027 4.454 4.480 0.002 0.000 0.337 102 M C 1.141 177.469 176.300 0.047 0.000 1.121 102 M CA -0.114 55.213 55.300 0.045 0.000 1.155 102 M CB 0.351 32.973 32.600 0.036 0.000 1.514 102 M HN 0.077 nan 8.290 nan 0.000 0.452 103 Y N 2.123 122.419 120.300 -0.006 0.000 2.298 103 Y HA -0.298 4.253 4.550 0.001 0.000 0.287 103 Y C 1.532 177.428 175.900 -0.006 0.000 1.164 103 Y CA 2.162 60.258 58.100 -0.007 0.000 1.229 103 Y CB -0.047 38.410 38.460 -0.005 0.000 0.977 103 Y HN 0.692 nan 8.280 nan 0.000 0.538 104 E N 0.326 120.480 120.200 -0.077 0.000 1.984 104 E HA -0.258 4.093 4.350 0.002 0.000 0.203 104 E C 2.203 178.699 176.600 -0.174 0.000 0.998 104 E CA 1.479 57.808 56.400 -0.119 0.000 0.865 104 E CB -1.000 28.688 29.700 -0.020 0.000 0.806 104 E HN 0.484 nan 8.360 nan 0.000 0.504 105 L N 0.428 121.592 121.223 -0.098 0.000 2.443 105 L HA -0.438 3.904 4.340 0.002 0.000 0.228 105 L C 1.928 178.728 176.870 -0.115 0.000 1.137 105 L CA 2.892 57.682 54.840 -0.083 0.000 0.859 105 L CB -0.982 41.041 42.059 -0.061 0.000 0.949 105 L HN 0.291 nan 8.230 nan 0.000 0.449 106 A N 0.265 122.981 122.820 -0.173 0.000 2.262 106 A HA -0.469 3.852 4.320 0.002 0.000 0.280 106 A C 2.057 179.557 177.584 -0.140 0.000 3.215 106 A CA 3.697 55.622 52.037 -0.186 0.000 1.023 106 A CB -1.667 17.159 19.000 -0.290 0.000 0.585 106 A HN 0.887 nan 8.150 nan 0.000 0.462 107 E N 0.858 120.980 120.200 -0.131 0.000 2.051 107 E HA -0.192 4.159 4.350 0.002 0.000 0.189 107 E C 1.843 178.408 176.600 -0.058 0.000 0.979 107 E CA 1.544 57.891 56.400 -0.089 0.000 0.803 107 E CB -1.003 28.655 29.700 -0.071 0.000 0.761 107 E HN 0.886 nan 8.360 nan 0.000 0.451 108 E N 1.082 121.253 120.200 -0.049 0.000 2.058 108 E HA -0.139 4.212 4.350 0.002 0.000 0.194 108 E C 0.830 177.448 176.600 0.030 0.000 0.997 108 E CA 0.672 57.067 56.400 -0.009 0.000 0.801 108 E CB -0.259 29.433 29.700 -0.013 0.000 0.746 108 E HN 0.001 nan 8.360 nan 0.000 0.450 109 R N 0.296 120.807 120.500 0.018 0.000 2.543 109 R HA 0.156 4.498 4.340 0.002 0.000 0.268 109 R C -0.105 176.240 176.300 0.076 0.000 1.067 109 R CA -0.703 55.443 56.100 0.077 0.000 1.142 109 R CB 0.307 30.643 30.300 0.060 0.000 1.110 109 R HN 0.300 nan 8.270 nan 0.000 0.549 110 W N 2.379 123.683 121.300 0.006 0.000 2.311 110 W HA 0.192 4.853 4.660 0.002 0.000 0.310 110 W C -0.758 175.743 176.519 -0.031 0.000 1.274 110 W CA 0.216 57.553 57.345 -0.014 0.000 1.215 110 W CB 0.747 30.197 29.460 -0.016 0.000 1.227 110 W HN 0.581 nan 8.180 nan 0.000 0.523 111 S N 4.554 119.634 115.700 -1.034 0.000 2.570 111 S HA 0.393 4.864 4.470 0.002 0.000 0.270 111 S C -2.400 171.623 174.600 -0.962 0.000 1.149 111 S CA -1.301 56.476 58.200 -0.706 0.000 0.837 111 S CB 2.371 65.361 63.200 -0.350 0.000 1.124 111 S HN 0.231 nan 8.310 nan 0.000 0.465 112 P HA -0.070 nan 4.420 nan 0.000 0.227 112 P C 1.392 178.461 177.300 -0.384 0.000 1.145 112 P CA 1.091 63.942 63.100 -0.415 0.000 0.769 112 P CB -0.265 31.300 31.700 -0.226 0.000 0.769 113 V N -5.385 114.286 119.914 -0.405 0.000 3.406 113 V HA 0.020 4.141 4.120 0.002 0.000 0.263 113 V C 0.774 176.675 176.094 -0.321 0.000 1.172 113 V CA 0.582 62.710 62.300 -0.287 0.000 1.140 113 V CB -0.828 30.865 31.823 -0.217 0.000 0.784 113 V HN 0.006 nan 8.190 nan 0.000 0.467 114 Q N 2.464 121.927 119.800 -0.562 0.000 2.259 114 Q HA 0.514 4.855 4.340 0.002 0.000 0.249 114 Q C 0.236 176.091 176.000 -0.241 0.000 0.914 114 Q CA 0.426 55.936 55.803 -0.488 0.000 0.904 114 Q CB 1.801 30.063 28.738 -0.793 0.000 1.213 114 Q HN 0.730 nan 8.270 nan 0.000 0.428 115 S N -0.824 114.891 115.700 0.025 0.000 2.767 115 S HA 0.386 4.857 4.470 0.002 0.000 0.300 115 S C 1.183 175.978 174.600 0.325 0.000 1.123 115 S CA -0.320 57.995 58.200 0.192 0.000 0.992 115 S CB 0.761 64.034 63.200 0.122 0.000 1.138 115 S HN 0.443 nan 8.310 nan 0.000 0.550 116 V N -1.671 118.425 119.914 0.304 0.000 2.667 116 V HA 0.004 4.125 4.120 0.002 0.000 0.252 116 V C 2.221 178.423 176.094 0.180 0.000 1.065 116 V CA 1.789 64.230 62.300 0.236 0.000 1.083 116 V CB -1.349 30.569 31.823 0.159 0.000 0.692 116 V HN 0.997 nan 8.190 nan 0.000 0.468 117 E N 0.527 120.829 120.200 0.169 0.000 2.106 117 E HA -0.206 4.145 4.350 0.002 0.000 0.192 117 E C 2.060 178.724 176.600 0.106 0.000 0.984 117 E CA 0.964 57.441 56.400 0.128 0.000 0.806 117 E CB 0.013 29.778 29.700 0.109 0.000 0.750 117 E HN 0.462 nan 8.360 nan 0.000 0.458 118 K N 0.507 120.976 120.400 0.114 0.000 2.147 118 K HA -0.103 4.218 4.320 0.002 0.000 0.205 118 K C 2.100 178.764 176.600 0.107 0.000 1.049 118 K CA 0.781 57.124 56.287 0.093 0.000 0.936 118 K CB -0.211 32.336 32.500 0.078 0.000 0.722 118 K HN 0.341 nan 8.250 nan 0.000 0.446 119 I N 0.445 121.099 120.570 0.140 0.000 2.162 119 I HA -0.245 3.926 4.170 0.002 0.000 0.238 119 I C 1.915 178.068 176.117 0.060 0.000 1.076 119 I CA 0.603 61.967 61.300 0.106 0.000 1.353 119 I CB -0.307 37.745 38.000 0.086 0.000 1.063 119 I HN -0.026 nan 8.210 nan 0.000 0.408 120 L N 0.256 121.515 121.223 0.061 0.000 2.081 120 L HA -0.232 4.109 4.340 0.002 0.000 0.212 120 L C 2.426 179.326 176.870 0.051 0.000 1.080 120 L CA 1.790 56.659 54.840 0.049 0.000 0.754 120 L CB -1.383 40.716 42.059 0.066 0.000 0.893 120 L HN 0.230 nan 8.230 nan 0.000 0.433 121 L N -1.151 120.106 121.223 0.058 0.000 2.083 121 L HA -0.127 4.214 4.340 0.002 0.000 0.209 121 L C 2.551 179.446 176.870 0.041 0.000 1.083 121 L CA 1.341 56.211 54.840 0.051 0.000 0.752 121 L CB -1.053 41.036 42.059 0.051 0.000 0.899 121 L HN 0.191 nan 8.230 nan 0.000 0.433 122 S N -1.210 114.515 115.700 0.041 0.000 2.387 122 S HA -0.096 4.375 4.470 0.002 0.000 0.226 122 S C 2.076 176.682 174.600 0.010 0.000 1.026 122 S CA 1.041 59.258 58.200 0.029 0.000 0.972 122 S CB -0.203 63.020 63.200 0.040 0.000 0.814 122 S HN 0.229 nan 8.310 nan 0.000 0.477 123 V N 2.263 122.185 119.914 0.013 0.000 2.407 123 V HA -0.195 3.926 4.120 0.002 0.000 0.248 123 V C 2.409 178.497 176.094 -0.011 0.000 1.055 123 V CA 1.359 63.658 62.300 -0.002 0.000 1.049 123 V CB -0.674 31.172 31.823 0.039 0.000 0.662 123 V HN 0.417 nan 8.190 nan 0.000 0.455 124 M N 1.199 120.814 119.600 0.024 0.000 2.059 124 M HA -0.136 4.345 4.480 0.002 0.000 0.259 124 M C 2.573 178.890 176.300 0.028 0.000 1.072 124 M CA 2.504 57.827 55.300 0.038 0.000 1.117 124 M CB -1.611 31.023 32.600 0.056 0.000 1.320 124 M HN 0.637 nan 8.290 nan 0.000 0.408 125 S N -0.428 115.289 115.700 0.027 0.000 2.474 125 S HA -0.125 4.346 4.470 0.002 0.000 0.235 125 S C 1.935 176.544 174.600 0.014 0.000 0.997 125 S CA 1.038 59.257 58.200 0.032 0.000 0.949 125 S CB -0.727 62.491 63.200 0.030 0.000 0.766 125 S HN 0.529 nan 8.310 nan 0.000 0.517 126 M N 1.112 120.697 119.600 -0.024 0.000 2.132 126 M HA 0.067 4.548 4.480 0.002 0.000 0.263 126 M C 1.824 178.118 176.300 -0.011 0.000 1.065 126 M CA 1.446 56.709 55.300 -0.063 0.000 1.122 126 M CB -0.326 32.180 32.600 -0.157 0.000 1.365 126 M HN 0.354 nan 8.290 nan 0.000 0.411 127 L N -0.594 120.579 121.223 -0.084 0.000 2.275 127 L HA -0.155 4.186 4.340 0.002 0.000 0.215 127 L C 2.578 179.563 176.870 0.192 0.000 1.119 127 L CA 1.045 55.838 54.840 -0.078 0.000 0.790 127 L CB -0.495 41.375 42.059 -0.315 0.000 0.919 127 L HN 0.393 nan 8.230 nan 0.000 0.443 128 S N -1.123 114.662 115.700 0.143 0.000 2.412 128 S HA 0.041 4.512 4.470 0.002 0.000 0.223 128 S C 0.870 175.547 174.600 0.128 0.000 1.048 128 S CA 0.385 58.686 58.200 0.169 0.000 0.954 128 S CB 0.281 63.557 63.200 0.127 0.000 0.840 128 S HN 0.215 nan 8.310 nan 0.000 0.503 129 E N 2.384 122.620 120.200 0.060 0.000 2.255 129 E HA 0.399 4.750 4.350 0.002 0.000 0.245 129 E C -2.837 173.689 176.600 -0.123 0.000 0.909 129 E CA -2.337 54.060 56.400 -0.005 0.000 0.747 129 E CB 1.545 31.259 29.700 0.023 0.000 1.215 129 E HN 0.313 nan 8.360 nan 0.000 0.424 130 P HA 0.085 nan 4.420 nan 0.000 0.271 130 P C -0.331 176.712 177.300 -0.427 0.000 1.216 130 P CA -0.083 62.697 63.100 -0.532 0.000 0.771 130 P CB 0.510 31.398 31.700 -1.354 0.000 0.864 131 N N 2.484 121.036 118.700 -0.246 0.000 2.699 131 N HA 0.215 4.957 4.740 0.002 0.000 0.232 131 N C 1.008 176.427 175.510 -0.152 0.000 1.027 131 N CA -0.193 52.765 53.050 -0.153 0.000 0.920 131 N CB -0.335 38.101 38.487 -0.086 0.000 1.148 131 N HN 0.368 nan 8.380 nan 0.000 0.509 132 I N 1.576 122.058 120.570 -0.146 0.000 2.800 132 I HA -0.239 3.932 4.170 0.002 0.000 0.266 132 I C 1.333 177.417 176.117 -0.054 0.000 1.249 132 I CA 1.111 62.360 61.300 -0.085 0.000 1.458 132 I CB 0.107 38.118 38.000 0.019 0.000 1.093 132 I HN 0.667 nan 8.210 nan 0.000 0.466 133 E N -0.041 120.129 120.200 -0.050 0.000 2.204 133 E HA -0.135 4.216 4.350 0.002 0.000 0.194 133 E C 1.303 177.866 176.600 -0.062 0.000 0.989 133 E CA 1.354 57.728 56.400 -0.043 0.000 0.824 133 E CB -0.038 29.642 29.700 -0.035 0.000 0.756 133 E HN 0.474 nan 8.360 nan 0.000 0.477 134 S N 0.347 116.001 115.700 -0.077 0.000 2.526 134 S HA 0.307 4.778 4.470 0.002 0.000 0.245 134 S C 0.534 175.062 174.600 -0.120 0.000 1.103 134 S CA -0.526 57.620 58.200 -0.091 0.000 1.095 134 S CB 0.677 63.834 63.200 -0.072 0.000 0.826 134 S HN 0.165 nan 8.310 nan 0.000 0.468 135 G N 0.492 109.222 108.800 -0.117 0.000 2.340 135 G HA2 0.463 4.424 3.960 0.002 0.000 0.245 135 G HA3 0.463 4.424 3.960 0.002 0.000 0.245 135 G C 0.682 175.454 174.900 -0.213 0.000 1.294 135 G CA -0.113 44.901 45.100 -0.143 0.000 0.896 135 G HN 0.650 nan 8.290 nan 0.000 0.522 136 A N 2.443 125.066 122.820 -0.329 0.000 2.324 136 A HA 0.306 4.628 4.320 0.002 0.000 0.220 136 A C 0.964 178.307 177.584 -0.401 0.000 1.209 136 A CA -0.043 51.603 52.037 -0.652 0.000 0.918 136 A CB 0.328 18.557 19.000 -1.285 0.000 0.959 136 A HN 0.565 nan 8.150 nan 0.000 0.507 137 N N 0.256 118.839 118.700 -0.196 0.000 2.491 137 N HA 0.279 5.020 4.740 0.002 0.000 0.274 137 N C 0.336 175.830 175.510 -0.027 0.000 1.023 137 N CA -0.534 52.474 53.050 -0.070 0.000 0.902 137 N CB 1.163 39.630 38.487 -0.032 0.000 1.267 137 N HN 0.022 nan 8.380 nan 0.000 0.503 138 I N 3.278 123.846 120.570 -0.004 0.000 2.118 138 I HA -0.258 3.913 4.170 0.002 0.000 0.241 138 I C 1.375 177.507 176.117 0.025 0.000 1.070 138 I CA 1.895 63.201 61.300 0.009 0.000 1.327 138 I CB -0.029 37.982 38.000 0.017 0.000 1.034 138 I HN 0.580 nan 8.210 nan 0.000 0.405 139 D N 0.942 121.365 120.400 0.038 0.000 2.078 139 D HA -0.196 4.445 4.640 0.002 0.000 0.193 139 D C 2.143 178.492 176.300 0.083 0.000 0.990 139 D CA 1.657 55.690 54.000 0.055 0.000 0.827 139 D CB -0.518 40.316 40.800 0.057 0.000 0.975 139 D HN 0.496 nan 8.370 nan 0.000 0.451 140 A N 0.860 123.738 122.820 0.096 0.000 2.032 140 A HA -0.213 4.108 4.320 0.002 0.000 0.221 140 A C 2.526 180.169 177.584 0.099 0.000 1.165 140 A CA 1.283 53.416 52.037 0.160 0.000 0.645 140 A CB -1.029 18.057 19.000 0.143 0.000 0.807 140 A HN 0.353 nan 8.150 nan 0.000 0.453 141 C N -0.521 118.806 119.300 0.046 0.000 2.489 141 C HA 0.004 4.465 4.460 0.002 0.000 0.279 141 C C 2.574 177.608 174.990 0.074 0.000 1.266 141 C CA 0.856 59.899 59.018 0.042 0.000 1.707 141 C CB -1.088 26.659 27.740 0.012 0.000 2.059 141 C HN 0.768 nan 8.230 nan 0.000 0.481 142 I N -0.914 119.685 120.570 0.047 0.000 3.001 142 I HA -0.020 4.151 4.170 0.002 0.000 0.268 142 I C 2.060 178.187 176.117 0.016 0.000 1.267 142 I CA 1.050 62.365 61.300 0.025 0.000 1.472 142 I CB -0.471 37.539 38.000 0.016 0.000 1.089 142 I HN 0.226 nan 8.210 nan 0.000 0.468 143 L N 0.787 122.044 121.223 0.057 0.000 2.084 143 L HA 0.055 4.396 4.340 0.002 0.000 0.202 143 L C 2.307 179.180 176.870 0.004 0.000 1.074 143 L CA 1.542 56.433 54.840 0.085 0.000 0.757 143 L CB -0.967 41.215 42.059 0.206 0.000 0.918 143 L HN 0.482 nan 8.230 nan 0.000 0.444 144 W N 0.984 122.098 121.300 -0.310 0.000 2.342 144 W HA -0.213 4.448 4.660 0.002 0.000 0.297 144 W C 2.790 179.090 176.519 -0.364 0.000 1.213 144 W CA 2.421 59.337 57.345 -0.715 0.000 1.251 144 W CB -0.153 28.638 29.460 -1.115 0.000 1.136 144 W HN 0.149 nan 8.180 nan 0.000 0.526 145 R N 0.327 120.672 120.500 -0.258 0.000 2.078 145 R HA -0.156 4.185 4.340 0.002 0.000 0.224 145 R C 1.939 178.010 176.300 -0.381 0.000 1.149 145 R CA 2.286 58.145 56.100 -0.401 0.000 0.916 145 R CB -0.838 29.406 30.300 -0.095 0.000 0.821 145 R HN 0.045 nan 8.270 nan 0.000 0.434 146 D N 0.396 120.677 120.400 -0.200 0.000 2.083 146 D HA -0.152 4.489 4.640 0.002 0.000 0.199 146 D C 0.663 176.874 176.300 -0.149 0.000 0.980 146 D CA 1.143 55.053 54.000 -0.150 0.000 0.851 146 D CB -0.640 40.111 40.800 -0.081 0.000 0.997 146 D HN 0.164 nan 8.370 nan 0.000 0.449 147 N N 0.684 119.325 118.700 -0.098 0.000 3.322 147 N HA 0.029 4.770 4.740 0.002 0.000 0.290 147 N C 0.877 176.355 175.510 -0.052 0.000 1.297 147 N CA -0.079 52.932 53.050 -0.065 0.000 1.167 147 N CB 0.018 38.494 38.487 -0.019 0.000 1.434 147 N HN 0.052 nan 8.380 nan 0.000 0.526 148 R N 1.392 121.803 120.500 -0.148 0.000 2.103 148 R HA -0.081 4.260 4.340 0.002 0.000 0.242 148 R C -0.979 175.349 176.300 0.046 0.000 1.142 148 R CA 1.478 57.500 56.100 -0.129 0.000 0.960 148 R CB -0.551 29.549 30.300 -0.334 0.000 0.858 148 R HN 0.294 nan 8.270 nan 0.000 0.439 149 P HA -0.145 nan 4.420 nan 0.000 0.218 149 P C 0.576 177.902 177.300 0.043 0.000 1.148 149 P CA 1.208 64.322 63.100 0.023 0.000 0.822 149 P CB 0.051 31.748 31.700 -0.005 0.000 0.784 150 E N -1.294 118.937 120.200 0.052 0.000 2.112 150 E HA -0.132 4.219 4.350 0.002 0.000 0.190 150 E C 1.663 178.311 176.600 0.079 0.000 0.979 150 E CA 0.762 57.192 56.400 0.049 0.000 0.814 150 E CB -1.106 28.619 29.700 0.043 0.000 0.762 150 E HN 0.142 nan 8.360 nan 0.000 0.460 151 F N 1.625 121.565 119.950 -0.016 0.000 2.075 151 F HA -0.135 4.393 4.527 0.002 0.000 0.297 151 F C 1.874 177.669 175.800 -0.009 0.000 1.113 151 F CA 1.966 59.971 58.000 0.009 0.000 1.218 151 F CB -0.133 38.900 39.000 0.055 0.000 0.984 151 F HN 0.034 nan 8.300 nan 0.000 0.472 152 E N -0.148 120.106 120.200 0.090 0.000 2.204 152 E HA -0.229 4.122 4.350 0.002 0.000 0.194 152 E C 2.283 178.808 176.600 -0.124 0.000 0.989 152 E CA 0.882 57.245 56.400 -0.061 0.000 0.824 152 E CB -0.251 29.494 29.700 0.075 0.000 0.756 152 E HN 0.445 nan 8.360 nan 0.000 0.477 153 R N 0.926 121.385 120.500 -0.068 0.000 2.073 153 R HA -0.170 4.171 4.340 0.002 0.000 0.229 153 R C 2.266 178.507 176.300 -0.097 0.000 1.120 153 R CA 1.346 57.409 56.100 -0.062 0.000 0.967 153 R CB 0.048 30.332 30.300 -0.028 0.000 0.862 153 R HN -0.010 nan 8.270 nan 0.000 0.436 154 Q N 0.135 119.858 119.800 -0.128 0.000 2.050 154 Q HA -0.085 4.256 4.340 0.002 0.000 0.202 154 Q C 1.982 177.861 176.000 -0.202 0.000 0.980 154 Q CA 1.850 57.569 55.803 -0.140 0.000 0.840 154 Q CB -0.080 28.578 28.738 -0.134 0.000 0.898 154 Q HN 0.213 nan 8.270 nan 0.000 0.424 155 V N 0.766 120.461 119.914 -0.365 0.000 2.490 155 V HA -0.229 3.892 4.120 0.002 0.000 0.250 155 V C 1.850 177.801 176.094 -0.238 0.000 1.061 155 V CA 1.882 63.942 62.300 -0.400 0.000 1.064 155 V CB -0.404 30.971 31.823 -0.746 0.000 0.670 155 V HN 0.343 nan 8.190 nan 0.000 0.461 156 K N -0.450 119.835 120.400 -0.192 0.000 2.366 156 K HA 0.088 4.409 4.320 0.002 0.000 0.198 156 K C 1.974 178.555 176.600 -0.032 0.000 1.044 156 K CA 0.642 56.873 56.287 -0.093 0.000 0.973 156 K CB -0.017 32.437 32.500 -0.077 0.000 0.767 156 K HN 0.391 nan 8.250 nan 0.000 0.475 157 L N 0.971 122.169 121.223 -0.041 0.000 2.044 157 L HA -0.153 4.188 4.340 0.002 0.000 0.205 157 L C 2.573 179.457 176.870 0.023 0.000 1.075 157 L CA 1.347 56.185 54.840 -0.004 0.000 0.747 157 L CB -0.567 41.483 42.059 -0.015 0.000 0.903 157 L HN 0.224 nan 8.230 nan 0.000 0.435 158 S N 0.078 115.782 115.700 0.008 0.000 2.382 158 S HA -0.162 4.309 4.470 0.002 0.000 0.228 158 S C 1.909 176.551 174.600 0.071 0.000 1.027 158 S CA 0.945 59.167 58.200 0.037 0.000 0.991 158 S CB -0.673 62.544 63.200 0.028 0.000 0.823 158 S HN 0.329 nan 8.310 nan 0.000 0.469 159 I N 0.698 121.314 120.570 0.077 0.000 2.286 159 I HA -0.135 4.036 4.170 0.002 0.000 0.248 159 I C 2.229 178.398 176.117 0.086 0.000 1.115 159 I CA 0.807 62.168 61.300 0.102 0.000 1.392 159 I CB -0.380 37.684 38.000 0.106 0.000 1.065 159 I HN 0.254 nan 8.210 nan 0.000 0.418 160 L N 0.835 122.127 121.223 0.115 0.000 1.976 160 L HA -0.206 4.135 4.340 0.002 0.000 0.209 160 L C 2.438 179.429 176.870 0.203 0.000 1.071 160 L CA 1.839 56.815 54.840 0.226 0.000 0.746 160 L CB -0.978 41.200 42.059 0.199 0.000 0.890 160 L HN 0.122 nan 8.230 nan 0.000 0.432 161 K N -0.454 120.024 120.400 0.131 0.000 2.059 161 K HA -0.210 4.111 4.320 0.002 0.000 0.212 161 K C 2.078 178.697 176.600 0.032 0.000 1.050 161 K CA 1.923 58.267 56.287 0.095 0.000 0.927 161 K CB -0.503 32.037 32.500 0.067 0.000 0.714 161 K HN 0.492 nan 8.250 nan 0.000 0.447 162 S N 1.316 117.027 115.700 0.017 0.000 2.442 162 S HA -0.070 4.401 4.470 0.002 0.000 0.236 162 S C 1.665 176.201 174.600 -0.108 0.000 1.007 162 S CA 0.746 58.936 58.200 -0.017 0.000 0.965 162 S CB -0.430 62.785 63.200 0.025 0.000 0.773 162 S HN 0.225 nan 8.310 nan 0.000 0.504 163 L N 1.543 122.643 121.223 -0.206 0.000 2.693 163 L HA 0.248 4.589 4.340 0.002 0.000 0.242 163 L C 1.567 178.064 176.870 -0.621 0.000 1.157 163 L CA 0.249 54.812 54.840 -0.463 0.000 0.929 163 L CB -1.346 40.289 42.059 -0.705 0.000 1.103 163 L HN 0.598 nan 8.230 nan 0.000 0.430 164 G N -0.313 108.303 108.800 -0.307 0.000 2.198 164 G HA2 -0.291 3.670 3.960 0.002 0.000 0.257 164 G HA3 -0.291 3.670 3.960 0.002 0.000 0.257 164 G C -0.072 174.771 174.900 -0.095 0.000 1.042 164 G CA -0.142 44.846 45.100 -0.187 0.000 0.791 164 G HN 0.166 nan 8.290 nan 0.000 0.502 165 F N 0.000 119.954 119.950 0.006 0.000 2.286 165 F HA 0.000 4.528 4.527 0.002 0.000 0.279 165 F CA 0.000 58.002 58.000 0.004 0.000 1.383 165 F CB 0.000 39.002 39.000 0.003 0.000 1.145 165 F HN 0.000 nan 8.300 nan 0.000 0.574