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 1wgb_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLEAKKKVLR SFTYGLYVLT AKDGDEVAAG TVNWVTQASF QPPLVAVGLK DATA SEQUENCE RDSHLHALVE RTGKLALXTL AHDQKAIAQD FFKPTVREGD RLNGHPFEPS DATA SEQUENCE PTFGLPLLTE LPYWLEAEVR HLYPGGDHSL VVAEVVEAGV RREEKPLVXW DATA SEQUENCE DTGWFYGG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.504 175.510 -0.010 0.000 1.280 2 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 2 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 3 L N 1.158 122.374 121.223 -0.011 0.000 2.079 3 L HA -0.044 4.296 4.340 0.001 0.000 0.210 3 L C 1.964 178.823 176.870 -0.018 0.000 1.081 3 L CA 1.466 56.297 54.840 -0.015 0.000 0.752 3 L CB -0.564 41.488 42.059 -0.011 0.000 0.896 3 L HN 0.540 nan 8.230 nan 0.000 0.433 4 E N -0.053 120.138 120.200 -0.015 0.000 2.072 4 E HA -0.129 4.221 4.350 0.001 0.000 0.191 4 E C 2.291 178.879 176.600 -0.019 0.000 0.985 4 E CA 1.321 57.711 56.400 -0.017 0.000 0.801 4 E CB -0.082 29.611 29.700 -0.012 0.000 0.750 4 E HN 0.408 nan 8.360 nan 0.000 0.452 5 A N 1.752 124.563 122.820 -0.015 0.000 1.877 5 A HA -0.208 4.113 4.320 0.001 0.000 0.216 5 A C 2.164 179.736 177.584 -0.021 0.000 1.186 5 A CA 1.842 53.871 52.037 -0.012 0.000 0.620 5 A CB -0.457 18.540 19.000 -0.006 0.000 0.822 5 A HN 0.161 nan 8.150 nan 0.000 0.443 6 K N 0.183 120.567 120.400 -0.026 0.000 2.044 6 K HA -0.241 4.079 4.320 0.001 0.000 0.210 6 K C 1.975 178.537 176.600 -0.064 0.000 1.049 6 K CA 1.992 58.254 56.287 -0.042 0.000 0.927 6 K CB -0.241 32.236 32.500 -0.039 0.000 0.713 6 K HN 0.503 nan 8.250 nan 0.000 0.443 7 K N 0.402 120.770 120.400 -0.054 0.000 2.026 7 K HA -0.166 4.155 4.320 0.001 0.000 0.208 7 K C 2.255 178.813 176.600 -0.071 0.000 1.048 7 K CA 1.538 57.786 56.287 -0.064 0.000 0.929 7 K CB -0.110 32.359 32.500 -0.052 0.000 0.713 7 K HN -0.034 nan 8.250 nan 0.000 0.439 8 K N 0.893 121.263 120.400 -0.050 0.000 2.026 8 K HA -0.095 4.226 4.320 0.001 0.000 0.208 8 K C 2.000 178.591 176.600 -0.015 0.000 1.048 8 K CA 0.988 57.256 56.287 -0.032 0.000 0.929 8 K CB -0.500 31.992 32.500 -0.014 0.000 0.713 8 K HN -0.074 nan 8.250 nan 0.000 0.439 9 V N 1.051 120.954 119.914 -0.019 0.000 2.255 9 V HA -0.251 3.870 4.120 0.001 0.000 0.247 9 V C 2.214 178.261 176.094 -0.079 0.000 1.051 9 V CA 1.766 64.072 62.300 0.011 0.000 1.018 9 V CB -0.466 31.367 31.823 0.017 0.000 0.641 9 V HN 0.252 nan 8.190 nan 0.000 0.445 10 L N -0.674 120.393 121.223 -0.260 0.000 2.131 10 L HA -0.125 4.216 4.340 0.001 0.000 0.210 10 L C 2.662 179.339 176.870 -0.321 0.000 1.092 10 L CA 1.192 55.665 54.840 -0.612 0.000 0.759 10 L CB -0.544 41.261 42.059 -0.424 0.000 0.903 10 L HN 0.217 nan 8.230 nan 0.000 0.435 11 R N -0.053 120.400 120.500 -0.079 0.000 2.307 11 R HA -0.027 4.314 4.340 0.001 0.000 0.199 11 R C 2.259 178.658 176.300 0.166 0.000 1.000 11 R CA 1.085 57.220 56.100 0.059 0.000 1.023 11 R CB -0.354 29.922 30.300 -0.040 0.000 0.908 11 R HN 0.452 nan 8.270 nan 0.000 0.473 12 S N -0.610 115.193 115.700 0.172 0.000 2.603 12 S HA 0.085 4.556 4.470 0.001 0.000 0.220 12 S C 0.523 175.327 174.600 0.340 0.000 0.967 12 S CA -0.322 58.019 58.200 0.235 0.000 0.920 12 S CB -0.179 63.134 63.200 0.189 0.000 0.773 12 S HN -0.085 nan 8.310 nan 0.000 0.529 13 F N 3.003 122.967 119.950 0.024 0.000 2.471 13 F HA 0.392 4.920 4.527 0.001 0.000 0.353 13 F C 1.108 176.757 175.800 -0.252 0.000 1.113 13 F CA -0.958 56.947 58.000 -0.157 0.000 1.262 13 F CB 0.280 39.146 39.000 -0.224 0.000 1.146 13 F HN -0.055 nan 8.300 nan 0.000 0.578 14 T N 4.043 118.470 114.554 -0.212 0.000 2.837 14 T HA 0.525 4.876 4.350 0.001 0.000 0.285 14 T C -0.979 173.540 174.700 -0.301 0.000 0.984 14 T CA -0.178 61.847 62.100 -0.124 0.000 1.049 14 T CB 0.408 69.240 68.868 -0.061 0.000 0.947 14 T HN 0.288 nan 8.240 nan 0.000 0.472 15 Y N -0.059 120.413 120.300 0.287 0.000 2.581 15 Y HA 0.632 5.182 4.550 0.001 0.000 0.345 15 Y C 0.695 176.732 175.900 0.228 0.000 1.036 15 Y CA -1.260 57.023 58.100 0.305 0.000 1.042 15 Y CB 1.917 40.615 38.460 0.398 0.000 1.289 15 Y HN 0.807 nan 8.280 nan 0.000 0.471 16 G N 0.840 109.871 108.800 0.384 0.000 2.521 16 G HA2 0.702 4.663 3.960 0.001 0.000 0.323 16 G HA3 0.702 4.663 3.960 0.001 0.000 0.323 16 G C -1.621 173.191 174.900 -0.147 0.000 1.211 16 G CA -0.845 44.264 45.100 0.015 0.000 0.979 16 G HN 0.493 nan 8.290 nan 0.000 0.490 17 L N 0.124 121.092 121.223 -0.425 0.000 2.341 17 L HA 0.542 4.883 4.340 0.001 0.000 0.278 17 L C -1.199 175.350 176.870 -0.535 0.000 1.005 17 L CA -0.719 53.968 54.840 -0.256 0.000 0.818 17 L CB 1.765 43.822 42.059 -0.003 0.000 1.259 17 L HN 0.532 nan 8.230 nan 0.000 0.418 18 Y N 1.466 121.790 120.300 0.041 0.000 2.609 18 Y HA 0.628 5.179 4.550 0.001 0.000 0.342 18 Y C -0.376 175.478 175.900 -0.078 0.000 1.058 18 Y CA -1.110 56.993 58.100 0.006 0.000 1.055 18 Y CB 2.074 40.552 38.460 0.030 0.000 1.292 18 Y HN 0.049 nan 8.280 nan 0.000 0.476 19 V N 2.979 122.928 119.914 0.057 0.000 2.444 19 V HA 0.406 4.526 4.120 0.001 0.000 0.294 19 V C -0.782 175.252 176.094 -0.100 0.000 1.022 19 V CA -0.720 61.499 62.300 -0.136 0.000 0.850 19 V CB 1.690 33.293 31.823 -0.366 0.000 0.992 19 V HN 0.618 nan 8.190 nan 0.000 0.426 20 L N 5.480 126.636 121.223 -0.112 0.000 2.317 20 L HA 0.878 5.219 4.340 0.001 0.000 0.281 20 L C 0.236 177.020 176.870 -0.142 0.000 1.024 20 L CA 0.124 54.909 54.840 -0.092 0.000 0.810 20 L CB 2.078 44.097 42.059 -0.066 0.000 1.240 20 L HN 0.886 nan 8.230 nan 0.000 0.427 21 T N 1.771 116.248 114.554 -0.129 0.000 2.916 21 T HA 0.945 5.296 4.350 0.001 0.000 0.292 21 T C -0.712 173.911 174.700 -0.129 0.000 1.055 21 T CA -0.370 61.635 62.100 -0.158 0.000 1.009 21 T CB 2.030 70.787 68.868 -0.185 0.000 1.118 21 T HN 0.910 nan 8.240 nan 0.000 0.497 22 A N 1.457 124.186 122.820 -0.153 0.000 2.610 22 A HA 0.935 5.255 4.320 0.001 0.000 0.291 22 A C -1.327 176.170 177.584 -0.144 0.000 1.086 22 A CA -1.135 50.819 52.037 -0.137 0.000 0.677 22 A CB 1.638 20.549 19.000 -0.149 0.000 1.278 22 A HN 1.352 nan 8.150 nan 0.000 0.414 23 K N 0.108 120.441 120.400 -0.112 0.000 2.597 23 K HA 0.690 5.010 4.320 0.001 0.000 0.282 23 K C -2.330 174.232 176.600 -0.062 0.000 0.975 23 K CA -0.718 55.516 56.287 -0.088 0.000 0.867 23 K CB 2.139 34.601 32.500 -0.063 0.000 1.465 23 K HN 0.440 nan 8.250 nan 0.000 0.417 24 D N 0.612 120.990 120.400 -0.038 0.000 2.375 24 D HA 0.380 5.021 4.640 0.001 0.000 0.241 24 D C 0.547 176.845 176.300 -0.004 0.000 1.361 24 D CA 1.149 55.135 54.000 -0.023 0.000 0.995 24 D CB 1.204 41.994 40.800 -0.016 0.000 1.312 24 D HN 0.931 nan 8.370 nan 0.000 0.576 25 G N 4.332 113.133 108.800 0.001 0.000 2.583 25 G HA2 -0.332 3.629 3.960 0.001 0.000 0.292 25 G HA3 -0.332 3.629 3.960 0.001 0.000 0.292 25 G C 0.702 175.613 174.900 0.017 0.000 1.203 25 G CA 0.424 45.531 45.100 0.011 0.000 0.987 25 G HN 0.526 nan 8.290 nan 0.000 0.554 26 D N 1.695 122.108 120.400 0.022 0.000 2.355 26 D HA 0.076 4.717 4.640 0.001 0.000 0.218 26 D C 1.190 177.505 176.300 0.025 0.000 1.004 26 D CA 0.785 54.803 54.000 0.029 0.000 0.880 26 D CB 0.159 40.977 40.800 0.031 0.000 0.911 26 D HN 0.565 nan 8.370 nan 0.000 0.528 27 E N 1.383 121.597 120.200 0.023 0.000 2.217 27 E HA 0.225 4.576 4.350 0.001 0.000 0.279 27 E C -0.487 176.105 176.600 -0.013 0.000 1.068 27 E CA -0.359 56.062 56.400 0.035 0.000 0.882 27 E CB 0.782 30.523 29.700 0.068 0.000 1.039 27 E HN -0.140 nan 8.360 nan 0.000 0.418 28 V N 0.970 120.860 119.914 -0.039 0.000 2.864 28 V HA 0.969 5.089 4.120 0.001 0.000 0.314 28 V C -0.645 175.335 176.094 -0.191 0.000 1.073 28 V CA -0.767 61.456 62.300 -0.128 0.000 0.956 28 V CB 1.574 33.297 31.823 -0.166 0.000 1.023 28 V HN 0.710 nan 8.190 nan 0.000 0.435 29 A N 2.099 124.755 122.820 -0.273 0.000 2.486 29 A HA 1.049 5.369 4.320 0.001 0.000 0.300 29 A C -0.406 177.049 177.584 -0.215 0.000 1.048 29 A CA -0.169 51.678 52.037 -0.316 0.000 0.696 29 A CB 1.716 20.321 19.000 -0.657 0.000 1.278 29 A HN 2.493 nan 8.150 nan 0.000 0.405 30 A N 0.615 123.359 122.820 -0.127 0.000 2.486 30 A HA 0.975 5.296 4.320 0.001 0.000 0.300 30 A C -0.200 177.364 177.584 -0.034 0.000 1.048 30 A CA -0.087 51.872 52.037 -0.130 0.000 0.696 30 A CB 1.778 20.669 19.000 -0.181 0.000 1.278 30 A HN 2.414 nan 8.150 nan 0.000 0.405 31 G N 0.027 108.766 108.800 -0.101 0.000 2.732 31 G HA2 0.550 4.511 3.960 0.001 0.000 0.296 31 G HA3 0.550 4.511 3.960 0.001 0.000 0.296 31 G C -0.796 174.020 174.900 -0.141 0.000 1.448 31 G CA -0.370 44.690 45.100 -0.066 0.000 0.911 31 G HN 0.732 nan 8.290 nan 0.000 0.528 32 T N 0.827 115.252 114.554 -0.214 0.000 2.851 32 T HA 0.512 4.863 4.350 0.001 0.000 0.298 32 T C 0.576 175.153 174.700 -0.204 0.000 0.977 32 T CA 0.075 61.998 62.100 -0.295 0.000 1.126 32 T CB 1.030 69.460 68.868 -0.730 0.000 0.916 32 T HN 1.324 nan 8.240 nan 0.000 0.529 33 V N 1.275 121.136 119.914 -0.088 0.000 3.078 33 V HA 0.687 4.808 4.120 0.001 0.000 0.311 33 V C 0.035 176.178 176.094 0.082 0.000 1.138 33 V CA -1.089 61.164 62.300 -0.078 0.000 1.007 33 V CB 2.148 33.951 31.823 -0.033 0.000 1.045 33 V HN 0.894 nan 8.190 nan 0.000 0.432 34 N N -0.971 117.731 118.700 0.003 0.000 2.266 34 N HA 0.143 4.883 4.740 0.001 0.000 0.217 34 N C -0.101 175.595 175.510 0.310 0.000 1.211 34 N CA -0.209 52.949 53.050 0.180 0.000 0.881 34 N CB 0.491 38.999 38.487 0.034 0.000 1.153 34 N HN 0.599 nan 8.380 nan 0.000 0.489 35 W N 2.813 124.101 121.300 -0.020 0.000 1.606 35 W HA 0.480 5.140 4.660 0.001 0.000 0.455 35 W C -0.651 175.946 176.519 0.130 0.000 0.711 35 W CA -1.004 56.381 57.345 0.066 0.000 1.876 35 W CB -0.536 28.954 29.460 0.050 0.000 1.776 35 W HN -0.177 nan 8.180 nan 0.000 0.229 36 V N 1.601 121.742 119.914 0.378 0.000 2.789 36 V HA 0.771 4.892 4.120 0.001 0.000 0.311 36 V C -0.090 176.073 176.094 0.116 0.000 1.073 36 V CA -0.805 61.569 62.300 0.123 0.000 0.921 36 V CB 2.330 34.015 31.823 -0.230 0.000 1.009 36 V HN 0.112 nan 8.190 nan 0.000 0.426 37 T N 2.363 116.932 114.554 0.025 0.000 2.893 37 T HA 0.337 4.688 4.350 0.001 0.000 0.337 37 T C -1.242 173.434 174.700 -0.039 0.000 1.587 37 T CA -0.444 61.663 62.100 0.013 0.000 1.066 37 T CB 1.902 70.793 68.868 0.040 0.000 1.414 37 T HN 0.860 nan 8.240 nan 0.000 0.488 38 Q N 1.844 121.604 119.800 -0.067 0.000 2.394 38 Q HA 0.637 4.978 4.340 0.001 0.000 0.248 38 Q C 0.360 176.286 176.000 -0.123 0.000 0.992 38 Q CA 0.400 56.139 55.803 -0.107 0.000 0.888 38 Q CB 0.984 29.631 28.738 -0.152 0.000 1.257 38 Q HN 0.792 nan 8.270 nan 0.000 0.462 39 A N 1.988 124.733 122.820 -0.126 0.000 2.498 39 A HA 0.312 4.633 4.320 0.001 0.000 0.238 39 A C -0.061 177.434 177.584 -0.149 0.000 1.225 39 A CA 0.439 52.412 52.037 -0.107 0.000 0.978 39 A CB 0.828 19.812 19.000 -0.027 0.000 1.142 39 A HN 0.570 nan 8.150 nan 0.000 0.552 40 S N -2.444 113.127 115.700 -0.216 0.000 2.565 40 S HA 0.578 5.048 4.470 0.001 0.000 0.274 40 S C -0.504 173.946 174.600 -0.249 0.000 1.144 40 S CA -0.456 57.617 58.200 -0.211 0.000 0.849 40 S CB 0.125 63.294 63.200 -0.052 0.000 1.103 40 S HN 0.153 nan 8.310 nan 0.000 0.455 41 F N 1.443 121.397 119.950 0.007 0.000 2.274 41 F HA 0.409 4.937 4.527 0.001 0.000 0.288 41 F C 1.444 177.247 175.800 0.006 0.000 1.069 41 F CA 0.094 58.095 58.000 0.002 0.000 1.343 41 F CB 0.363 39.363 39.000 -0.001 0.000 1.089 41 F HN 0.572 nan 8.300 nan 0.000 0.517 42 Q N 1.924 121.849 119.800 0.208 0.000 2.303 42 Q HA 0.288 4.629 4.340 0.001 0.000 0.267 42 Q C -2.624 173.426 176.000 0.084 0.000 1.011 42 Q CA -2.175 53.700 55.803 0.120 0.000 0.740 42 Q CB 1.798 30.598 28.738 0.103 0.000 1.250 42 Q HN -0.058 nan 8.270 nan 0.000 0.458 43 P HA 0.261 nan 4.420 nan 0.000 0.275 43 P C -2.727 174.608 177.300 0.058 0.000 1.266 43 P CA -1.427 61.709 63.100 0.060 0.000 0.793 43 P CB 0.175 31.905 31.700 0.050 0.000 1.074 44 P HA 0.225 nan 4.420 nan 0.000 0.277 44 P C -0.652 176.658 177.300 0.016 0.000 1.354 44 P CA 0.338 63.462 63.100 0.039 0.000 0.891 44 P CB 0.182 31.908 31.700 0.043 0.000 1.058 45 L N 3.888 125.107 121.223 -0.006 0.000 2.334 45 L HA 0.673 5.013 4.340 0.001 0.000 0.276 45 L C 0.361 177.214 176.870 -0.029 0.000 1.014 45 L CA -1.155 53.682 54.840 -0.005 0.000 0.815 45 L CB 2.354 44.421 42.059 0.013 0.000 1.268 45 L HN 0.106 nan 8.230 nan 0.000 0.428 46 V N 1.796 121.700 119.914 -0.016 0.000 2.823 46 V HA 0.888 5.009 4.120 0.001 0.000 0.312 46 V C -0.794 175.297 176.094 -0.005 0.000 1.072 46 V CA -0.309 61.973 62.300 -0.031 0.000 0.937 46 V CB 2.042 33.837 31.823 -0.048 0.000 1.013 46 V HN 0.866 nan 8.190 nan 0.000 0.430 47 A N 5.284 128.106 122.820 0.003 0.000 2.330 47 A HA 0.854 5.175 4.320 0.001 0.000 0.313 47 A C -1.296 176.321 177.584 0.054 0.000 1.124 47 A CA -0.505 51.560 52.037 0.047 0.000 0.774 47 A CB 1.688 20.732 19.000 0.072 0.000 1.198 47 A HN 1.047 nan 8.150 nan 0.000 0.465 48 V N 1.900 121.858 119.914 0.075 0.000 2.483 48 V HA 0.616 4.736 4.120 0.001 0.000 0.297 48 V C 0.713 176.921 176.094 0.189 0.000 1.027 48 V CA -0.339 62.023 62.300 0.103 0.000 0.855 48 V CB 1.868 33.712 31.823 0.035 0.000 0.995 48 V HN 1.158 nan 8.190 nan 0.000 0.424 49 G N 5.409 114.398 108.800 0.315 0.000 2.356 49 G HA2 0.594 4.554 3.960 0.001 0.000 0.300 49 G HA3 0.594 4.554 3.960 0.001 0.000 0.300 49 G C -0.684 174.504 174.900 0.480 0.000 1.107 49 G CA -0.228 45.155 45.100 0.471 0.000 0.960 49 G HN 0.563 nan 8.290 nan 0.000 0.418 50 L N 1.884 123.354 121.223 0.411 0.000 2.334 50 L HA 0.449 4.789 4.340 0.001 0.000 0.276 50 L C 0.538 177.521 176.870 0.189 0.000 1.014 50 L CA -1.086 53.928 54.840 0.290 0.000 0.815 50 L CB 2.318 44.498 42.059 0.202 0.000 1.268 50 L HN 0.439 nan 8.230 nan 0.000 0.428 51 K N 2.275 122.557 120.400 -0.196 0.000 2.416 51 K HA 0.108 4.428 4.320 0.001 0.000 0.283 51 K C 0.950 177.338 176.600 -0.354 0.000 1.037 51 K CA -0.094 55.802 56.287 -0.652 0.000 0.995 51 K CB 0.724 32.907 32.500 -0.528 0.000 0.938 51 K HN 0.526 nan 8.250 nan 0.000 0.475 52 R N 2.065 122.296 120.500 -0.450 0.000 2.103 52 R HA -0.135 4.206 4.340 0.001 0.000 0.242 52 R C -0.063 175.933 176.300 -0.506 0.000 1.142 52 R CA 1.315 56.959 56.100 -0.760 0.000 0.960 52 R CB -0.058 30.001 30.300 -0.402 0.000 0.858 52 R HN 0.609 nan 8.270 nan 0.000 0.439 53 D N 1.190 121.427 120.400 -0.271 0.000 2.563 53 D HA 0.125 4.766 4.640 0.001 0.000 0.222 53 D C -0.548 175.691 176.300 -0.101 0.000 1.145 53 D CA 0.193 54.102 54.000 -0.152 0.000 1.001 53 D CB 0.727 41.464 40.800 -0.105 0.000 1.049 53 D HN 0.154 nan 8.370 nan 0.000 0.515 54 S N -0.705 114.962 115.700 -0.055 0.000 2.565 54 S HA 0.199 4.669 4.470 0.001 0.000 0.269 54 S C 0.666 175.331 174.600 0.108 0.000 1.153 54 S CA -0.821 57.388 58.200 0.015 0.000 0.835 54 S CB 1.849 65.049 63.200 -0.000 0.000 1.122 54 S HN 0.398 nan 8.310 nan 0.000 0.462 55 H N 0.810 119.876 119.070 -0.008 0.000 2.321 55 H HA -0.098 4.458 4.556 0.001 0.000 0.300 55 H C 1.814 177.146 175.328 0.006 0.000 1.087 55 H CA 2.236 58.282 56.048 -0.003 0.000 1.319 55 H CB -0.100 29.654 29.762 -0.014 0.000 1.379 55 H HN 0.603 nan 8.280 nan 0.000 0.501 56 L N -0.865 120.371 121.223 0.022 0.000 2.083 56 L HA -0.148 4.193 4.340 0.001 0.000 0.209 56 L C 2.509 179.375 176.870 -0.007 0.000 1.083 56 L CA 1.980 56.773 54.840 -0.077 0.000 0.752 56 L CB -1.434 40.577 42.059 -0.080 0.000 0.899 56 L HN 0.330 nan 8.230 nan 0.000 0.433 57 H N 0.928 119.979 119.070 -0.031 0.000 2.353 57 H HA -0.054 4.503 4.556 0.001 0.000 0.300 57 H C 2.102 177.422 175.328 -0.014 0.000 1.090 57 H CA 1.723 57.757 56.048 -0.023 0.000 1.327 57 H CB 0.145 29.894 29.762 -0.022 0.000 1.383 57 H HN 0.454 nan 8.280 nan 0.000 0.508 58 A N 1.388 124.334 122.820 0.210 0.000 1.883 58 A HA -0.120 4.201 4.320 0.001 0.000 0.217 58 A C 2.940 180.551 177.584 0.045 0.000 1.186 58 A CA 1.451 53.578 52.037 0.150 0.000 0.624 58 A CB -0.933 18.158 19.000 0.152 0.000 0.822 58 A HN 0.424 nan 8.150 nan 0.000 0.444 59 L N -0.602 120.627 121.223 0.009 0.000 2.027 59 L HA -0.152 4.189 4.340 0.001 0.000 0.206 59 L C 2.560 179.372 176.870 -0.096 0.000 1.074 59 L CA 1.137 55.945 54.840 -0.054 0.000 0.745 59 L CB -0.611 41.378 42.059 -0.118 0.000 0.898 59 L HN 0.256 nan 8.230 nan 0.000 0.433 60 V N 0.015 119.853 119.914 -0.126 0.000 2.343 60 V HA -0.300 3.821 4.120 0.001 0.000 0.247 60 V C 2.464 178.451 176.094 -0.178 0.000 1.051 60 V CA 2.061 64.265 62.300 -0.160 0.000 1.036 60 V CB -0.467 31.248 31.823 -0.181 0.000 0.654 60 V HN 0.512 nan 8.190 nan 0.000 0.451 61 E N 0.138 120.214 120.200 -0.206 0.000 2.072 61 E HA -0.226 4.125 4.350 0.001 0.000 0.191 61 E C 2.413 178.952 176.600 -0.102 0.000 0.985 61 E CA 1.280 57.574 56.400 -0.176 0.000 0.801 61 E CB -0.019 29.589 29.700 -0.153 0.000 0.750 61 E HN 0.519 nan 8.360 nan 0.000 0.452 62 R N -0.573 119.884 120.500 -0.072 0.000 2.119 62 R HA -0.027 4.313 4.340 0.001 0.000 0.222 62 R C 2.492 178.746 176.300 -0.076 0.000 1.088 62 R CA 1.701 57.769 56.100 -0.055 0.000 0.984 62 R CB -0.024 30.261 30.300 -0.026 0.000 0.884 62 R HN 0.301 nan 8.270 nan 0.000 0.447 63 T N -4.050 110.445 114.554 -0.100 0.000 3.037 63 T HA 0.170 4.520 4.350 0.001 0.000 0.252 63 T C 1.462 176.060 174.700 -0.171 0.000 1.073 63 T CA 0.486 62.510 62.100 -0.126 0.000 1.091 63 T CB 0.708 69.498 68.868 -0.130 0.000 0.935 63 T HN 0.318 nan 8.240 nan 0.000 0.488 64 G N 1.733 110.432 108.800 -0.167 0.000 2.179 64 G HA2 -0.242 3.718 3.960 0.001 0.000 0.257 64 G HA3 -0.242 3.718 3.960 0.001 0.000 0.257 64 G C -0.175 174.586 174.900 -0.232 0.000 1.010 64 G CA 0.466 45.455 45.100 -0.186 0.000 0.736 64 G HN 0.731 nan 8.290 nan 0.000 0.513 65 K N -0.720 119.534 120.400 -0.244 0.000 2.375 65 K HA 0.816 5.137 4.320 0.001 0.000 0.249 65 K C -0.332 176.177 176.600 -0.151 0.000 0.942 65 K CA -0.952 55.167 56.287 -0.280 0.000 0.806 65 K CB 2.415 34.630 32.500 -0.475 0.000 1.227 65 K HN 0.616 nan 8.250 nan 0.000 0.430 66 L N -1.796 119.385 121.223 -0.071 0.000 2.622 66 L HA 0.898 5.238 4.340 0.001 0.000 0.258 66 L C -1.732 175.158 176.870 0.034 0.000 0.996 66 L CA -0.832 53.986 54.840 -0.037 0.000 0.858 66 L CB 1.797 43.823 42.059 -0.055 0.000 1.449 66 L HN 0.669 nan 8.230 nan 0.000 0.411 67 A N 1.432 124.265 122.820 0.021 0.000 2.401 67 A HA 0.961 5.282 4.320 0.001 0.000 0.310 67 A C -1.411 176.199 177.584 0.044 0.000 1.075 67 A CA -0.516 51.562 52.037 0.068 0.000 0.746 67 A CB 1.703 20.728 19.000 0.042 0.000 1.277 67 A HN 1.090 nan 8.150 nan 0.000 0.425 71 L N 2.423 123.669 121.223 0.038 0.000 2.371 71 L HA 0.706 5.046 4.340 0.001 0.000 0.272 71 L C 1.059 177.966 176.870 0.060 0.000 1.124 71 L CA -0.476 54.381 54.840 0.029 0.000 0.816 71 L CB 0.675 42.725 42.059 -0.014 0.000 1.129 71 L HN 0.876 nan 8.230 nan 0.000 0.448 72 A N 0.596 123.447 122.820 0.052 0.000 2.332 72 A HA 0.202 4.522 4.320 0.001 0.000 0.258 72 A C 0.956 178.544 177.584 0.006 0.000 1.087 72 A CA 0.020 52.093 52.037 0.060 0.000 0.802 72 A CB 0.057 19.048 19.000 -0.015 0.000 1.042 72 A HN 1.007 nan 8.150 nan 0.000 0.489 73 H N -0.282 118.820 119.070 0.054 0.000 2.460 73 H HA -0.127 4.430 4.556 0.001 0.000 0.297 73 H C 0.581 175.926 175.328 0.029 0.000 1.103 73 H CA 1.623 57.695 56.048 0.041 0.000 1.292 73 H CB -0.023 29.766 29.762 0.045 0.000 1.376 73 H HN 0.600 nan 8.280 nan 0.000 0.531 74 D N 0.301 120.341 120.400 -0.601 0.000 2.388 74 D HA -0.036 4.605 4.640 0.001 0.000 0.221 74 D C 0.540 176.747 176.300 -0.155 0.000 1.133 74 D CA -0.140 53.653 54.000 -0.346 0.000 0.831 74 D CB -0.113 40.425 40.800 -0.436 0.000 0.962 74 D HN 0.601 nan 8.370 nan 0.000 0.502 75 Q N 0.494 120.234 119.800 -0.100 0.000 2.206 75 Q HA 0.137 4.477 4.340 0.001 0.000 0.265 75 Q C 1.458 177.473 176.000 0.024 0.000 0.866 75 Q CA -0.293 55.495 55.803 -0.025 0.000 1.073 75 Q CB 1.009 29.737 28.738 -0.017 0.000 1.165 75 Q HN 0.176 nan 8.270 nan 0.000 0.465 76 K N 1.495 121.900 120.400 0.008 0.000 2.044 76 K HA -0.224 4.096 4.320 0.001 0.000 0.210 76 K C 1.886 178.592 176.600 0.177 0.000 1.049 76 K CA 1.591 57.897 56.287 0.031 0.000 0.927 76 K CB -0.053 32.369 32.500 -0.129 0.000 0.713 76 K HN 0.278 nan 8.250 nan 0.000 0.443 77 A N 1.312 124.207 122.820 0.125 0.000 1.940 77 A HA -0.164 4.157 4.320 0.001 0.000 0.219 77 A C 2.095 179.775 177.584 0.159 0.000 1.176 77 A CA 1.767 53.901 52.037 0.162 0.000 0.631 77 A CB -0.589 18.481 19.000 0.116 0.000 0.814 77 A HN 0.410 nan 8.150 nan 0.000 0.446 78 I N -0.552 120.082 120.570 0.107 0.000 2.286 78 I HA -0.211 3.959 4.170 0.001 0.000 0.245 78 I C 2.949 179.094 176.117 0.045 0.000 1.104 78 I CA 0.945 62.242 61.300 -0.005 0.000 1.397 78 I CB -0.460 37.498 38.000 -0.071 0.000 1.072 78 I HN 0.339 nan 8.210 nan 0.000 0.417 79 A N 0.240 123.121 122.820 0.102 0.000 1.978 79 A HA -0.292 4.029 4.320 0.001 0.000 0.220 79 A C 2.329 179.846 177.584 -0.112 0.000 1.170 79 A CA 1.832 53.900 52.037 0.052 0.000 0.636 79 A CB -0.724 18.381 19.000 0.176 0.000 0.810 79 A HN 0.529 nan 8.150 nan 0.000 0.448 80 Q N -0.490 119.401 119.800 0.153 0.000 2.124 80 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 80 Q C 0.917 176.906 176.000 -0.017 0.000 0.977 80 Q CA 1.666 57.553 55.803 0.139 0.000 0.850 80 Q CB -0.126 28.846 28.738 0.389 0.000 0.901 80 Q HN 0.604 nan 8.270 nan 0.000 0.429 81 D N -0.443 119.891 120.400 -0.110 0.000 2.312 81 D HA -0.097 4.544 4.640 0.001 0.000 0.211 81 D C 0.265 176.232 176.300 -0.555 0.000 0.964 81 D CA 0.733 54.556 54.000 -0.295 0.000 0.877 81 D CB 0.039 40.658 40.800 -0.302 0.000 0.924 81 D HN 0.258 nan 8.370 nan 0.000 0.515 82 F N -0.523 119.289 119.950 -0.230 0.000 2.713 82 F HA 0.187 4.714 4.527 0.001 0.000 0.294 82 F C 1.101 176.710 175.800 -0.320 0.000 1.152 82 F CA -0.302 57.544 58.000 -0.256 0.000 1.385 82 F CB -0.156 38.676 39.000 -0.280 0.000 0.981 82 F HN -0.186 nan 8.300 nan 0.000 0.514 83 F N 0.087 119.976 119.950 -0.101 0.000 2.582 83 F HA 0.172 4.699 4.527 0.001 0.000 0.290 83 F C 1.362 177.088 175.800 -0.123 0.000 1.115 83 F CA 0.055 57.961 58.000 -0.158 0.000 1.445 83 F CB -0.179 38.659 39.000 -0.270 0.000 1.126 83 F HN -0.264 nan 8.300 nan 0.000 0.574 84 K N 0.495 120.927 120.400 0.054 0.000 2.102 84 K HA 0.282 4.603 4.320 0.001 0.000 0.244 84 K C -2.283 174.320 176.600 0.005 0.000 1.021 84 K CA -1.740 54.550 56.287 0.004 0.000 0.913 84 K CB -0.288 32.190 32.500 -0.037 0.000 1.062 84 K HN -0.219 nan 8.250 nan 0.000 0.485 85 P HA -0.015 nan 4.420 nan 0.000 0.268 85 P C -0.872 176.445 177.300 0.028 0.000 1.208 85 P CA 0.132 63.250 63.100 0.030 0.000 0.777 85 P CB 0.347 32.057 31.700 0.016 0.000 0.875 86 T N 1.562 116.153 114.554 0.063 0.000 2.794 86 T HA 0.288 4.638 4.350 0.001 0.000 0.296 86 T C -0.110 174.611 174.700 0.034 0.000 0.949 86 T CA -0.184 61.948 62.100 0.054 0.000 1.101 86 T CB 0.084 68.982 68.868 0.050 0.000 0.905 86 T HN 0.023 nan 8.240 nan 0.000 0.516 87 V N 4.924 124.847 119.914 0.014 0.000 2.349 87 V HA 0.401 4.522 4.120 0.001 0.000 0.284 87 V C 0.313 176.420 176.094 0.022 0.000 1.014 87 V CA -0.940 61.368 62.300 0.012 0.000 0.826 87 V CB 1.157 32.979 31.823 -0.002 0.000 1.009 87 V HN 0.724 nan 8.190 nan 0.000 0.431 88 R N 3.762 124.277 120.500 0.025 0.000 2.234 88 R HA 0.462 4.802 4.340 0.001 0.000 0.324 88 R C -0.495 175.854 176.300 0.082 0.000 1.054 88 R CA -0.186 55.945 56.100 0.052 0.000 0.912 88 R CB 0.772 31.092 30.300 0.032 0.000 1.030 88 R HN 0.747 nan 8.270 nan 0.000 0.455 89 E N 3.510 123.780 120.200 0.116 0.000 2.325 89 E HA 0.253 4.604 4.350 0.001 0.000 0.248 89 E C -0.036 176.631 176.600 0.112 0.000 0.912 89 E CA -0.144 56.309 56.400 0.089 0.000 0.782 89 E CB 1.747 31.478 29.700 0.052 0.000 1.264 89 E HN 1.014 nan 8.360 nan 0.000 0.417 90 G N 4.159 113.017 108.800 0.097 0.000 2.550 90 G HA2 -0.360 3.600 3.960 0.001 0.000 0.277 90 G HA3 -0.360 3.600 3.960 0.001 0.000 0.277 90 G C 0.113 175.065 174.900 0.086 0.000 1.190 90 G CA 0.410 45.547 45.100 0.062 0.000 0.971 90 G HN 0.720 nan 8.290 nan 0.000 0.559 91 D N 0.659 121.032 120.400 -0.046 0.000 2.690 91 D HA 0.446 5.086 4.640 0.001 0.000 0.236 91 D C 0.853 177.096 176.300 -0.094 0.000 1.218 91 D CA 0.058 53.853 54.000 -0.341 0.000 0.829 91 D CB 0.058 40.607 40.800 -0.420 0.000 1.009 91 D HN 0.619 nan 8.370 nan 0.000 0.482 92 R N -0.015 120.696 120.500 0.351 0.000 2.725 92 R HA 0.589 4.930 4.340 0.001 0.000 0.277 92 R C -1.095 175.451 176.300 0.409 0.000 0.987 92 R CA -0.913 55.439 56.100 0.421 0.000 0.901 92 R CB 2.116 32.520 30.300 0.173 0.000 1.207 92 R HN 0.099 nan 8.270 nan 0.000 0.463 93 L N 2.915 124.341 121.223 0.340 0.000 2.349 93 L HA 0.336 4.677 4.340 0.001 0.000 0.278 93 L C -0.312 176.688 176.870 0.216 0.000 0.996 93 L CA -0.784 54.169 54.840 0.189 0.000 0.825 93 L CB 1.670 43.786 42.059 0.094 0.000 1.243 93 L HN 0.701 nan 8.230 nan 0.000 0.412 94 N N 2.713 121.443 118.700 0.050 0.000 2.721 94 N HA -0.216 4.525 4.740 0.001 0.000 0.249 94 N C 0.894 176.354 175.510 -0.084 0.000 1.072 94 N CA 1.391 54.387 53.050 -0.089 0.000 0.710 94 N CB -0.949 37.302 38.487 -0.393 0.000 0.993 94 N HN 1.102 nan 8.380 nan 0.000 0.547 95 G N -2.375 106.388 108.800 -0.062 0.000 2.176 95 G HA2 -0.332 3.629 3.960 0.001 0.000 0.253 95 G HA3 -0.332 3.629 3.960 0.001 0.000 0.253 95 G C -0.275 174.441 174.900 -0.308 0.000 0.979 95 G CA 0.485 45.468 45.100 -0.195 0.000 0.641 95 G HN 0.724 nan 8.290 nan 0.000 0.530 96 H N 1.442 120.586 119.070 0.125 0.000 2.481 96 H HA 0.504 5.060 4.556 0.001 0.000 0.333 96 H C -2.159 173.309 175.328 0.233 0.000 1.066 96 H CA -1.489 54.670 56.048 0.186 0.000 1.209 96 H CB 2.003 31.940 29.762 0.293 0.000 1.445 96 H HN 0.125 nan 8.280 nan 0.000 0.488 97 P HA -0.016 nan 4.420 nan 0.000 0.266 97 P C -0.912 176.543 177.300 0.259 0.000 1.195 97 P CA 0.151 63.361 63.100 0.184 0.000 0.768 97 P CB 0.594 32.338 31.700 0.073 0.000 0.838 98 F N -0.417 119.549 119.950 0.027 0.000 2.626 98 F HA 0.734 5.261 4.527 0.001 0.000 0.311 98 F C -0.892 174.880 175.800 -0.047 0.000 1.088 98 F CA -1.390 56.599 58.000 -0.018 0.000 0.949 98 F CB 1.765 40.756 39.000 -0.016 0.000 1.322 98 F HN 0.405 nan 8.300 nan 0.000 0.461 99 E N 0.823 120.984 120.200 -0.064 0.000 2.343 99 E HA 0.629 4.980 4.350 0.001 0.000 0.270 99 E C -3.298 173.271 176.600 -0.052 0.000 0.895 99 E CA -2.679 53.612 56.400 -0.182 0.000 0.767 99 E CB 2.324 31.927 29.700 -0.163 0.000 1.248 99 E HN 0.295 nan 8.360 nan 0.000 0.440 100 P HA 0.018 nan 4.420 nan 0.000 0.271 100 P C -0.491 176.736 177.300 -0.121 0.000 1.220 100 P CA -0.134 62.950 63.100 -0.027 0.000 0.768 100 P CB 0.867 32.554 31.700 -0.022 0.000 0.848 101 S N 4.176 119.789 115.700 -0.146 0.000 2.568 101 S HA 0.111 4.581 4.470 0.001 0.000 0.282 101 S C -1.622 172.876 174.600 -0.170 0.000 1.338 101 S CA -0.618 57.419 58.200 -0.272 0.000 1.045 101 S CB -0.094 62.979 63.200 -0.212 0.000 0.873 101 S HN 0.290 nan 8.310 nan 0.000 0.516 102 P HA -0.036 nan 4.420 nan 0.000 0.218 102 P C 1.198 178.436 177.300 -0.102 0.000 1.148 102 P CA 1.196 64.249 63.100 -0.079 0.000 0.822 102 P CB -0.067 31.643 31.700 0.017 0.000 0.784 103 T N -1.784 112.673 114.554 -0.161 0.000 2.818 103 T HA 0.078 4.429 4.350 0.001 0.000 0.246 103 T C 0.911 175.338 174.700 -0.455 0.000 1.036 103 T CA 1.068 62.931 62.100 -0.394 0.000 1.160 103 T CB -0.572 67.916 68.868 -0.634 0.000 0.869 103 T HN -0.039 nan 8.240 nan 0.000 0.419 104 F N 0.618 120.568 119.950 0.001 0.000 2.678 104 F HA 0.471 4.998 4.527 0.001 0.000 0.305 104 F C 1.700 177.489 175.800 -0.019 0.000 1.090 104 F CA -0.489 57.506 58.000 -0.008 0.000 1.272 104 F CB -0.142 38.852 39.000 -0.009 0.000 1.060 104 F HN 0.351 nan 8.300 nan 0.000 0.576 105 G N 1.402 110.258 108.800 0.093 0.000 2.198 105 G HA2 -0.236 3.725 3.960 0.001 0.000 0.257 105 G HA3 -0.236 3.725 3.960 0.001 0.000 0.257 105 G C -0.055 174.880 174.900 0.059 0.000 1.042 105 G CA -0.324 44.805 45.100 0.049 0.000 0.791 105 G HN 0.077 nan 8.290 nan 0.000 0.502 106 L N -0.293 120.962 121.223 0.055 0.000 2.439 106 L HA 0.434 4.775 4.340 0.001 0.000 0.261 106 L C -1.671 175.199 176.870 -0.000 0.000 1.153 106 L CA -2.372 52.480 54.840 0.021 0.000 0.808 106 L CB -0.152 41.918 42.059 0.018 0.000 1.126 106 L HN -0.109 nan 8.230 nan 0.000 0.460 107 P HA 0.110 nan 4.420 nan 0.000 0.263 107 P C -0.686 176.587 177.300 -0.045 0.000 1.195 107 P CA 0.024 63.110 63.100 -0.024 0.000 0.762 107 P CB 0.451 31.939 31.700 -0.355 0.000 0.799 108 L N 5.163 126.408 121.223 0.037 0.000 2.343 108 L HA 0.314 4.654 4.340 0.001 0.000 0.278 108 L C -0.524 176.344 176.870 -0.003 0.000 0.996 108 L CA -0.251 54.528 54.840 -0.103 0.000 0.831 108 L CB 1.158 43.011 42.059 -0.343 0.000 1.232 108 L HN 0.254 nan 8.230 nan 0.000 0.413 109 L N 4.039 125.245 121.223 -0.027 0.000 2.485 109 L HA 0.132 4.473 4.340 0.001 0.000 0.279 109 L C 1.487 178.378 176.870 0.036 0.000 1.124 109 L CA -0.044 54.812 54.840 0.027 0.000 0.888 109 L CB 0.533 42.548 42.059 -0.073 0.000 1.217 109 L HN 0.794 nan 8.230 nan 0.000 0.464 110 T N -1.887 112.700 114.554 0.055 0.000 3.025 110 T HA -0.130 4.220 4.350 0.001 0.000 0.270 110 T C 1.210 175.945 174.700 0.059 0.000 1.126 110 T CA 0.943 63.067 62.100 0.040 0.000 1.105 110 T CB -0.060 68.821 68.868 0.022 0.000 0.884 110 T HN 0.607 nan 8.240 nan 0.000 0.522 111 E N 0.164 120.409 120.200 0.074 0.000 2.216 111 E HA 0.139 4.489 4.350 0.001 0.000 0.192 111 E C -0.194 176.433 176.600 0.046 0.000 0.988 111 E CA -0.035 56.405 56.400 0.067 0.000 0.834 111 E CB -0.027 29.734 29.700 0.101 0.000 0.772 111 E HN 0.367 nan 8.360 nan 0.000 0.479 112 L N 1.584 122.837 121.223 0.050 0.000 2.380 112 L HA 0.064 4.405 4.340 0.001 0.000 0.273 112 L C -1.598 175.304 176.870 0.054 0.000 1.138 112 L CA -1.351 53.521 54.840 0.054 0.000 0.832 112 L CB 0.273 42.371 42.059 0.065 0.000 1.124 112 L HN -0.135 nan 8.230 nan 0.000 0.454 113 P HA -0.159 nan 4.420 nan 0.000 0.215 113 P C -0.868 176.171 177.300 -0.434 0.000 1.157 113 P CA 1.541 64.467 63.100 -0.290 0.000 0.874 113 P CB 0.092 31.548 31.700 -0.406 0.000 0.790 114 Y N -1.759 118.603 120.300 0.104 0.000 2.462 114 Y HA 0.504 5.055 4.550 0.001 0.000 0.346 114 Y C 0.032 176.020 175.900 0.147 0.000 0.976 114 Y CA -1.091 57.034 58.100 0.041 0.000 1.044 114 Y CB 1.351 39.827 38.460 0.026 0.000 1.230 114 Y HN 0.065 nan 8.280 nan 0.000 0.455 115 W N 3.256 124.670 121.300 0.189 0.000 3.118 115 W HA 0.772 5.432 4.660 0.001 0.000 0.328 115 W C -2.607 173.967 176.519 0.092 0.000 1.239 115 W CA -1.426 55.987 57.345 0.114 0.000 1.176 115 W CB 1.153 30.651 29.460 0.065 0.000 1.433 115 W HN 0.623 nan 8.180 nan 0.000 0.562 116 L N -0.767 120.724 121.223 0.445 0.000 2.465 116 L HA 0.703 5.044 4.340 0.001 0.000 0.257 116 L C -1.157 175.944 176.870 0.385 0.000 0.988 116 L CA -1.239 53.779 54.840 0.297 0.000 0.827 116 L CB 2.258 44.370 42.059 0.089 0.000 1.397 116 L HN 0.500 nan 8.230 nan 0.000 0.410 117 E N 0.903 121.307 120.200 0.340 0.000 2.199 117 E HA 0.859 5.210 4.350 0.001 0.000 0.269 117 E C -1.100 175.630 176.600 0.216 0.000 0.899 117 E CA -1.017 55.554 56.400 0.285 0.000 0.772 117 E CB 2.202 32.082 29.700 0.299 0.000 1.155 117 E HN 0.966 nan 8.360 nan 0.000 0.408 118 A N 2.987 125.923 122.820 0.194 0.000 2.539 118 A HA 0.482 4.802 4.320 0.001 0.000 0.296 118 A C -1.119 176.529 177.584 0.106 0.000 1.073 118 A CA -0.764 51.355 52.037 0.137 0.000 0.700 118 A CB 1.398 20.436 19.000 0.065 0.000 1.296 118 A HN 0.605 nan 8.150 nan 0.000 0.405 119 E N 0.729 120.976 120.200 0.078 0.000 2.166 119 E HA 0.452 4.803 4.350 0.001 0.000 0.275 119 E C -0.811 175.754 176.600 -0.058 0.000 0.941 119 E CA -0.838 55.554 56.400 -0.014 0.000 0.784 119 E CB 2.137 31.856 29.700 0.033 0.000 1.115 119 E HN 0.399 nan 8.360 nan 0.000 0.399 120 V N 4.530 124.377 119.914 -0.112 0.000 2.599 120 V HA -0.046 4.075 4.120 0.001 0.000 0.300 120 V C 1.308 177.304 176.094 -0.163 0.000 1.034 120 V CA 0.481 62.703 62.300 -0.131 0.000 1.115 120 V CB 0.482 32.212 31.823 -0.156 0.000 0.934 120 V HN 0.689 nan 8.190 nan 0.000 0.485 121 R N 2.119 122.506 120.500 -0.188 0.000 2.164 121 R HA 0.276 4.617 4.340 0.001 0.000 0.198 121 R C 0.205 176.110 176.300 -0.659 0.000 1.028 121 R CA 0.550 56.453 56.100 -0.327 0.000 1.083 121 R CB 0.355 30.550 30.300 -0.175 0.000 1.026 121 R HN 0.730 nan 8.270 nan 0.000 0.514 122 H N -0.864 118.069 119.070 -0.228 0.000 2.996 122 H HA 0.345 4.902 4.556 0.001 0.000 0.368 122 H C -1.326 173.663 175.328 -0.566 0.000 1.185 122 H CA -0.710 55.067 56.048 -0.452 0.000 1.160 122 H CB 2.413 31.764 29.762 -0.686 0.000 1.820 122 H HN -0.078 nan 8.280 nan 0.000 0.547 123 L N 3.254 124.225 121.223 -0.419 0.000 2.377 123 L HA 0.329 4.670 4.340 0.001 0.000 0.270 123 L C -1.478 175.263 176.870 -0.215 0.000 0.991 123 L CA -0.679 53.996 54.840 -0.275 0.000 0.851 123 L CB 0.387 42.358 42.059 -0.147 0.000 1.218 123 L HN 0.424 nan 8.230 nan 0.000 0.420 124 Y N 5.974 126.333 120.300 0.099 0.000 2.504 124 Y HA 0.416 4.967 4.550 0.001 0.000 0.339 124 Y C -2.014 173.952 175.900 0.110 0.000 0.974 124 Y CA -3.079 55.074 58.100 0.088 0.000 1.232 124 Y CB 0.130 38.626 38.460 0.061 0.000 1.108 124 Y HN 0.423 nan 8.280 nan 0.000 0.509 125 P HA 0.301 nan 4.420 nan 0.000 0.271 125 P C 0.004 177.408 177.300 0.173 0.000 1.216 125 P CA -0.111 63.109 63.100 0.200 0.000 0.776 125 P CB 1.589 33.380 31.700 0.153 0.000 0.881 126 G N 1.006 109.906 108.800 0.168 0.000 2.267 126 G HA2 0.509 4.469 3.960 0.001 0.000 0.285 126 G HA3 0.509 4.469 3.960 0.001 0.000 0.285 126 G C 0.092 175.076 174.900 0.141 0.000 1.323 126 G CA 0.232 45.412 45.100 0.132 0.000 1.306 126 G HN 0.792 nan 8.290 nan 0.000 0.617 127 G N 3.497 112.362 108.800 0.108 0.000 2.550 127 G HA2 -0.224 3.736 3.960 0.001 0.000 0.277 127 G HA3 -0.224 3.736 3.960 0.001 0.000 0.277 127 G C 0.904 175.887 174.900 0.139 0.000 1.190 127 G CA 1.223 46.391 45.100 0.113 0.000 0.971 127 G HN 1.474 nan 8.290 nan 0.000 0.559 128 D N 0.331 120.851 120.400 0.201 0.000 2.349 128 D HA 0.322 4.963 4.640 0.001 0.000 0.224 128 D C 0.951 177.374 176.300 0.205 0.000 1.029 128 D CA 1.347 55.464 54.000 0.196 0.000 0.879 128 D CB 0.016 40.955 40.800 0.232 0.000 0.906 128 D HN 0.703 nan 8.370 nan 0.000 0.528 129 H N -1.337 117.834 119.070 0.169 0.000 2.864 129 H HA 0.727 5.284 4.556 0.001 0.000 0.354 129 H C -0.785 174.671 175.328 0.214 0.000 1.208 129 H CA -0.989 55.193 56.048 0.223 0.000 1.191 129 H CB 1.971 31.975 29.762 0.404 0.000 1.889 129 H HN -0.197 nan 8.280 nan 0.000 0.574 130 S N 0.466 116.410 115.700 0.407 0.000 2.536 130 S HA 0.447 4.918 4.470 0.001 0.000 0.287 130 S C -0.938 173.853 174.600 0.318 0.000 1.101 130 S CA -0.803 57.607 58.200 0.350 0.000 0.950 130 S CB 1.112 64.588 63.200 0.461 0.000 1.056 130 S HN 0.309 nan 8.310 nan 0.000 0.481 131 L N 2.920 124.306 121.223 0.272 0.000 2.259 131 L HA 0.432 4.773 4.340 0.001 0.000 0.288 131 L C -0.828 176.137 176.870 0.158 0.000 1.051 131 L CA -0.631 54.354 54.840 0.242 0.000 0.824 131 L CB 0.973 43.196 42.059 0.273 0.000 1.206 131 L HN 0.372 nan 8.230 nan 0.000 0.429 132 V N 5.143 125.111 119.914 0.091 0.000 2.408 132 V HA 0.189 4.310 4.120 0.001 0.000 0.267 132 V C 0.225 176.325 176.094 0.010 0.000 1.047 132 V CA -0.476 61.819 62.300 -0.008 0.000 0.937 132 V CB 1.506 33.302 31.823 -0.045 0.000 0.999 132 V HN 0.352 nan 8.190 nan 0.000 0.472 133 V N 5.132 125.032 119.914 -0.022 0.000 2.347 133 V HA 0.791 4.912 4.120 0.001 0.000 0.280 133 V C 0.400 176.486 176.094 -0.013 0.000 1.021 133 V CA -0.234 62.083 62.300 0.029 0.000 0.847 133 V CB 1.221 33.115 31.823 0.119 0.000 0.990 133 V HN 0.988 nan 8.190 nan 0.000 0.444 134 A N 3.933 126.748 122.820 -0.007 0.000 2.413 134 A HA 0.796 5.117 4.320 0.001 0.000 0.307 134 A C -0.535 177.053 177.584 0.006 0.000 1.087 134 A CA -0.706 51.320 52.037 -0.017 0.000 0.750 134 A CB 1.521 20.507 19.000 -0.024 0.000 1.296 134 A HN 0.760 nan 8.150 nan 0.000 0.423 135 E N 1.245 121.453 120.200 0.014 0.000 2.174 135 E HA 0.478 4.829 4.350 0.001 0.000 0.282 135 E C -0.999 175.630 176.600 0.048 0.000 0.992 135 E CA -0.540 55.879 56.400 0.030 0.000 0.803 135 E CB 1.186 30.906 29.700 0.032 0.000 1.090 135 E HN 0.427 nan 8.360 nan 0.000 0.396 136 V N 5.527 125.466 119.914 0.042 0.000 2.529 136 V HA -0.032 4.088 4.120 0.001 0.000 0.292 136 V C 1.164 177.295 176.094 0.061 0.000 1.028 136 V CA 0.253 62.585 62.300 0.053 0.000 1.074 136 V CB 0.875 32.715 31.823 0.029 0.000 0.958 136 V HN 0.710 nan 8.190 nan 0.000 0.481 137 V N 0.954 120.920 119.914 0.087 0.000 3.605 137 V HA 0.551 4.672 4.120 0.001 0.000 0.284 137 V C 0.194 176.313 176.094 0.042 0.000 1.386 137 V CA 0.343 62.685 62.300 0.069 0.000 1.053 137 V CB 0.450 32.332 31.823 0.099 0.000 0.857 137 V HN 0.801 nan 8.190 nan 0.000 0.436 138 E N -0.119 120.120 120.200 0.065 0.000 2.392 138 E HA 0.778 5.128 4.350 0.001 0.000 0.281 138 E C -1.245 175.363 176.600 0.014 0.000 1.088 138 E CA 0.378 56.815 56.400 0.060 0.000 0.850 138 E CB 1.639 31.417 29.700 0.132 0.000 1.267 138 E HN 0.648 nan 8.360 nan 0.000 0.438 139 A N 0.885 123.577 122.820 -0.213 0.000 2.610 139 A HA 0.952 5.273 4.320 0.001 0.000 0.291 139 A C -0.727 176.202 177.584 -1.092 0.000 1.086 139 A CA -0.204 51.456 52.037 -0.629 0.000 0.677 139 A CB 1.716 20.524 19.000 -0.320 0.000 1.278 139 A HN 0.974 nan 8.150 nan 0.000 0.414 140 G N -1.164 106.611 108.800 -1.709 0.000 2.718 140 G HA2 0.676 4.636 3.960 0.001 0.000 0.295 140 G HA3 0.676 4.636 3.960 0.001 0.000 0.295 140 G C -1.864 172.583 174.900 -0.756 0.000 1.421 140 G CA -0.058 44.318 45.100 -1.207 0.000 0.902 140 G HN 1.869 nan 8.290 nan 0.000 0.501 141 V N 2.176 121.923 119.914 -0.279 0.000 2.443 141 V HA 0.487 4.607 4.120 0.001 0.000 0.293 141 V C 0.802 176.842 176.094 -0.090 0.000 1.021 141 V CA -0.748 61.456 62.300 -0.162 0.000 0.848 141 V CB 1.219 33.015 31.823 -0.044 0.000 0.998 141 V HN 0.844 nan 8.190 nan 0.000 0.424 142 R N 4.743 125.194 120.500 -0.082 0.000 2.127 142 R HA 0.251 4.591 4.340 0.001 0.000 0.217 142 R C 0.514 176.768 176.300 -0.076 0.000 1.074 142 R CA 0.890 56.980 56.100 -0.017 0.000 0.991 142 R CB 0.204 30.522 30.300 0.031 0.000 0.895 142 R HN 0.819 nan 8.270 nan 0.000 0.450 143 R N -0.357 120.032 120.500 -0.185 0.000 2.709 143 R HA 0.267 4.607 4.340 0.001 0.000 0.270 143 R C -1.563 174.583 176.300 -0.257 0.000 1.038 143 R CA -0.887 55.121 56.100 -0.152 0.000 0.872 143 R CB 1.017 31.263 30.300 -0.091 0.000 1.259 143 R HN -0.227 nan 8.270 nan 0.000 0.473 144 E N 1.659 121.807 120.200 -0.086 0.000 2.231 144 E HA 0.292 4.642 4.350 0.001 0.000 0.277 144 E C -0.750 175.900 176.600 0.084 0.000 0.999 144 E CA -0.437 55.984 56.400 0.035 0.000 0.827 144 E CB 1.959 31.720 29.700 0.102 0.000 1.101 144 E HN 0.636 nan 8.360 nan 0.000 0.393 145 E N 0.952 121.283 120.200 0.218 0.000 2.398 145 E HA 0.188 4.539 4.350 0.001 0.000 0.280 145 E C -1.126 175.636 176.600 0.270 0.000 1.122 145 E CA -0.903 55.623 56.400 0.209 0.000 0.873 145 E CB 0.868 30.688 29.700 0.201 0.000 1.294 145 E HN 0.150 nan 8.360 nan 0.000 0.435 146 K N 1.786 122.294 120.400 0.179 0.000 2.412 146 K HA 0.206 4.526 4.320 0.001 0.000 0.281 146 K C -1.955 174.784 176.600 0.232 0.000 1.027 146 K CA -1.213 55.150 56.287 0.126 0.000 0.989 146 K CB 0.453 32.923 32.500 -0.050 0.000 0.935 146 K HN 0.295 nan 8.250 nan 0.000 0.475 147 P HA -0.010 nan 4.420 nan 0.000 0.274 147 P C -0.843 176.535 177.300 0.130 0.000 1.256 147 P CA -0.607 62.583 63.100 0.149 0.000 0.795 147 P CB 0.558 32.301 31.700 0.072 0.000 1.038 148 L N 1.583 122.850 121.223 0.074 0.000 2.278 148 L HA 0.196 4.536 4.340 0.001 0.000 0.287 148 L C -0.208 176.694 176.870 0.054 0.000 1.072 148 L CA -0.152 54.729 54.840 0.068 0.000 0.819 148 L CB 0.049 42.126 42.059 0.030 0.000 1.176 148 L HN 0.076 nan 8.230 nan 0.000 0.435 152 D N 0.491 121.108 120.400 0.362 0.000 2.263 152 D HA -0.124 4.517 4.640 0.001 0.000 0.208 152 D C 2.040 178.278 176.300 -0.103 0.000 0.971 152 D CA 2.216 56.327 54.000 0.186 0.000 0.867 152 D CB -0.553 40.370 40.800 0.204 0.000 0.929 152 D HN 0.390 nan 8.370 nan 0.000 0.492 153 T N -3.307 111.132 114.554 -0.192 0.000 3.043 153 T HA 0.211 4.561 4.350 0.001 0.000 0.263 153 T C 1.811 176.128 174.700 -0.639 0.000 1.094 153 T CA 1.177 62.965 62.100 -0.520 0.000 1.127 153 T CB 0.346 68.788 68.868 -0.709 0.000 0.905 153 T HN 0.209 nan 8.240 nan 0.000 0.490 154 G N 0.034 108.589 108.800 -0.409 0.000 2.217 154 G HA2 -0.184 3.777 3.960 0.001 0.000 0.246 154 G HA3 -0.184 3.777 3.960 0.001 0.000 0.246 154 G C 0.082 174.968 174.900 -0.023 0.000 0.990 154 G CA -0.023 44.885 45.100 -0.320 0.000 0.627 154 G HN 0.469 nan 8.290 nan 0.000 0.522 155 W N 0.496 121.804 121.300 0.014 0.000 2.089 155 W HA 0.723 5.384 4.660 0.001 0.000 0.362 155 W C 0.615 177.231 176.519 0.161 0.000 1.362 155 W CA -0.258 57.080 57.345 -0.013 0.000 1.460 155 W CB -0.133 29.320 29.460 -0.011 0.000 1.204 155 W HN 0.437 nan 8.180 nan 0.000 0.657 156 F N -1.019 119.123 119.950 0.319 0.000 2.741 156 F HA 0.544 5.072 4.527 0.001 0.000 0.311 156 F C -2.154 173.793 175.800 0.245 0.000 1.149 156 F CA -2.140 56.021 58.000 0.268 0.000 0.930 156 F CB 1.310 40.428 39.000 0.198 0.000 1.312 156 F HN 0.229 nan 8.300 nan 0.000 0.450 157 Y N 1.205 121.703 120.300 0.330 0.000 2.301 157 Y HA 0.615 5.166 4.550 0.001 0.000 0.334 157 Y C -0.547 175.515 175.900 0.269 0.000 1.158 157 Y CA -0.086 58.076 58.100 0.103 0.000 1.266 157 Y CB 1.317 39.658 38.460 -0.198 0.000 1.153 157 Y HN 1.414 nan 8.280 nan 0.000 0.453 158 G N 1.653 110.562 108.800 0.182 0.000 2.320 158 G HA2 0.586 4.546 3.960 0.001 0.000 0.297 158 G HA3 0.586 4.546 3.960 0.001 0.000 0.297 158 G C -0.538 174.434 174.900 0.120 0.000 1.344 158 G CA -0.039 45.235 45.100 0.290 0.000 0.851 158 G HN 1.574 nan 8.290 nan 0.000 0.567 159 G N 0.000 108.820 108.800 0.034 0.000 5.446 159 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 159 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 159 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925