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 1vdr_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELVSVAALAE NRVIGRDGEL PWPSIPADKK QYRSRIADDP VVLGRTTFES DATA SEQUENCE MRDDLPGSAQ IVMSRSERSF SVDTAHRAAS VEEAVDIAAS LDAETAYVIG DATA SEQUENCE GAAIYALFQP HLDRMVLSRV PGEYEGDTYY PEWDAAEWEL DAETDHEGFT DATA SEQUENCE LQEWVRS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.586 176.600 -0.024 0.000 1.382 2 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 2 E CB 0.000 29.702 29.700 0.004 0.000 0.812 3 L N 2.783 124.031 121.223 0.041 0.000 2.380 3 L HA 0.639 4.976 4.340 -0.006 0.000 0.273 3 L C -0.473 176.439 176.870 0.071 0.000 1.138 3 L CA -0.864 54.014 54.840 0.065 0.000 0.832 3 L CB 1.410 43.597 42.059 0.212 0.000 1.124 3 L HN 0.589 nan 8.230 nan 0.000 0.454 4 V N 3.147 123.067 119.914 0.009 0.000 2.711 4 V HA 0.514 4.631 4.120 -0.006 0.000 0.304 4 V C -0.294 175.889 176.094 0.149 0.000 1.097 4 V CA -0.304 62.038 62.300 0.070 0.000 0.906 4 V CB 2.355 34.164 31.823 -0.023 0.000 1.015 4 V HN 0.826 nan 8.190 nan 0.000 0.427 5 S N 5.355 121.182 115.700 0.212 0.000 2.654 5 S HA 0.848 5.315 4.470 -0.006 0.000 0.283 5 S C -0.508 174.236 174.600 0.240 0.000 1.180 5 S CA -0.264 58.106 58.200 0.283 0.000 1.021 5 S CB 1.760 65.196 63.200 0.393 0.000 1.018 5 S HN 1.993 nan 8.310 nan 0.000 0.532 6 V N 0.514 120.603 119.914 0.292 0.000 2.569 6 V HA 0.852 4.969 4.120 -0.006 0.000 0.301 6 V C -0.585 175.607 176.094 0.163 0.000 1.044 6 V CA 0.068 62.474 62.300 0.176 0.000 0.874 6 V CB 0.828 32.773 31.823 0.205 0.000 1.002 6 V HN 1.595 nan 8.190 nan 0.000 0.424 7 A N 5.087 127.864 122.820 -0.073 0.000 2.594 7 A HA 1.034 5.351 4.320 -0.006 0.000 0.295 7 A C -0.746 176.694 177.584 -0.240 0.000 1.071 7 A CA -0.222 51.695 52.037 -0.200 0.000 0.685 7 A CB 1.969 20.588 19.000 -0.635 0.000 1.285 7 A HN 2.335 nan 8.150 nan 0.000 0.405 8 A N 1.284 124.010 122.820 -0.157 0.000 2.359 8 A HA 0.764 5.080 4.320 -0.006 0.000 0.303 8 A C -0.756 176.852 177.584 0.040 0.000 1.066 8 A CA -0.355 51.613 52.037 -0.116 0.000 0.730 8 A CB 0.622 19.577 19.000 -0.075 0.000 1.211 8 A HN 2.073 nan 8.150 nan 0.000 0.439 9 L N 0.381 121.525 121.223 -0.132 0.000 2.409 9 L HA 0.997 5.333 4.340 -0.006 0.000 0.262 9 L C 0.081 176.770 176.870 -0.303 0.000 0.992 9 L CA -0.962 53.856 54.840 -0.036 0.000 0.817 9 L CB 1.729 43.814 42.059 0.043 0.000 1.350 9 L HN 0.767 nan 8.230 nan 0.000 0.411 10 A N 1.472 124.166 122.820 -0.210 0.000 2.296 10 A HA 0.432 4.748 4.320 -0.006 0.000 0.276 10 A C 0.021 177.635 177.584 0.050 0.000 1.356 10 A CA 0.013 52.002 52.037 -0.081 0.000 0.825 10 A CB 0.136 19.328 19.000 0.321 0.000 1.308 10 A HN 0.852 nan 8.150 nan 0.000 0.515 11 E N -0.551 119.704 120.200 0.091 0.000 2.373 11 E HA 0.320 4.667 4.350 -0.006 0.000 0.263 11 E C -0.030 176.640 176.600 0.116 0.000 1.073 11 E CA 0.662 57.108 56.400 0.077 0.000 0.894 11 E CB 0.193 29.923 29.700 0.051 0.000 1.008 11 E HN 0.555 nan 8.360 nan 0.000 0.420 12 N N 2.289 121.057 118.700 0.113 0.000 2.976 12 N HA -0.206 4.531 4.740 -0.006 0.000 0.206 12 N C -0.453 175.215 175.510 0.264 0.000 0.910 12 N CA 0.936 54.093 53.050 0.178 0.000 1.030 12 N CB -0.820 37.799 38.487 0.221 0.000 1.019 12 N HN 0.682 nan 8.380 nan 0.000 0.577 13 R N -1.422 119.194 120.500 0.193 0.000 3.951 13 R HA -0.172 4.165 4.340 -0.006 0.000 0.352 13 R C -0.441 175.977 176.300 0.197 0.000 1.178 13 R CA 1.088 57.328 56.100 0.233 0.000 0.949 13 R CB -2.213 28.264 30.300 0.295 0.000 1.452 13 R HN 0.157 nan 8.270 nan 0.000 0.540 14 V N 2.487 122.438 119.914 0.062 0.000 2.585 14 V HA 0.008 4.125 4.120 -0.006 0.000 0.296 14 V C 1.859 178.016 176.094 0.106 0.000 1.035 14 V CA 1.052 63.257 62.300 -0.160 0.000 1.084 14 V CB 0.766 32.505 31.823 -0.141 0.000 0.953 14 V HN 0.339 nan 8.190 nan 0.000 0.483 15 I N 1.509 122.090 120.570 0.019 0.000 4.139 15 I HA 0.691 4.858 4.170 -0.006 0.000 0.335 15 I C 0.752 176.789 176.117 -0.133 0.000 1.327 15 I CA 0.252 61.613 61.300 0.103 0.000 1.112 15 I CB 0.505 38.587 38.000 0.138 0.000 1.058 15 I HN 0.641 nan 8.210 nan 0.000 0.396 16 G N 1.288 109.968 108.800 -0.199 0.000 2.495 16 G HA2 0.570 4.526 3.960 -0.006 0.000 0.294 16 G HA3 0.570 4.526 3.960 -0.006 0.000 0.294 16 G C -1.879 172.900 174.900 -0.202 0.000 1.397 16 G CA -0.946 44.000 45.100 -0.256 0.000 0.790 16 G HN 0.189 nan 8.290 nan 0.000 0.486 17 R N 0.006 120.397 120.500 -0.181 0.000 2.515 17 R HA 0.388 4.724 4.340 -0.006 0.000 0.291 17 R C -0.362 175.883 176.300 -0.091 0.000 1.046 17 R CA -0.455 55.576 56.100 -0.115 0.000 0.914 17 R CB 1.328 31.562 30.300 -0.111 0.000 1.191 17 R HN 0.581 nan 8.270 nan 0.000 0.435 18 D N 2.637 123.006 120.400 -0.052 0.000 2.965 18 D HA -0.250 4.386 4.640 -0.006 0.000 0.215 18 D C 0.731 177.007 176.300 -0.040 0.000 1.159 18 D CA 2.587 56.567 54.000 -0.034 0.000 0.630 18 D CB -0.215 40.574 40.800 -0.020 0.000 1.073 18 D HN 0.860 nan 8.370 nan 0.000 0.410 19 G N -1.792 106.972 108.800 -0.061 0.000 4.197 19 G HA2 -0.033 3.924 3.960 -0.006 0.000 0.197 19 G HA3 -0.033 3.924 3.960 -0.006 0.000 0.197 19 G C 0.127 174.972 174.900 -0.093 0.000 1.033 19 G CA -0.054 45.008 45.100 -0.062 0.000 0.876 19 G HN 0.378 nan 8.290 nan 0.000 0.314 20 E N -0.587 119.532 120.200 -0.135 0.000 2.447 20 E HA 0.671 5.017 4.350 -0.006 0.000 0.258 20 E C -0.514 175.900 176.600 -0.310 0.000 0.916 20 E CA -0.963 55.324 56.400 -0.189 0.000 0.846 20 E CB 1.574 31.174 29.700 -0.167 0.000 1.517 20 E HN 0.126 nan 8.360 nan 0.000 0.418 21 L N 2.943 123.909 121.223 -0.429 0.000 2.514 21 L HA 0.051 4.388 4.340 -0.006 0.000 0.280 21 L C -1.385 175.030 176.870 -0.757 0.000 1.223 21 L CA -0.709 53.648 54.840 -0.805 0.000 0.864 21 L CB 0.108 41.614 42.059 -0.921 0.000 1.118 21 L HN 0.483 nan 8.230 nan 0.000 0.494 22 P HA -0.055 nan 4.420 nan 0.000 0.226 22 P C -0.329 176.688 177.300 -0.472 0.000 1.161 22 P CA 0.460 63.254 63.100 -0.510 0.000 0.804 22 P CB 0.124 31.637 31.700 -0.311 0.000 0.829 23 W N 1.443 122.376 121.300 -0.611 0.000 2.313 23 W HA 0.514 5.170 4.660 -0.006 0.000 0.328 23 W C -1.665 174.722 176.519 -0.220 0.000 1.197 23 W CA -2.246 54.736 57.345 -0.605 0.000 1.235 23 W CB -1.082 27.889 29.460 -0.816 0.000 1.158 23 W HN -0.196 nan 8.180 nan 0.000 0.578 24 P HA -0.116 nan 4.420 nan 0.000 0.196 24 P C 1.428 178.784 177.300 0.094 0.000 1.151 24 P CA 1.906 65.043 63.100 0.062 0.000 0.857 24 P CB -0.505 31.244 31.700 0.083 0.000 0.703 25 S N 0.929 116.699 115.700 0.116 0.000 2.436 25 S HA -0.146 4.321 4.470 -0.006 0.000 0.208 25 S C 1.341 175.996 174.600 0.091 0.000 1.063 25 S CA 0.461 58.715 58.200 0.088 0.000 1.120 25 S CB -1.823 61.426 63.200 0.083 0.000 1.053 25 S HN 0.191 nan 8.310 nan 0.000 0.407 26 I N 4.127 124.759 120.570 0.104 0.000 2.732 26 I HA -0.109 4.057 4.170 -0.006 0.000 0.126 26 I C -1.696 174.431 176.117 0.016 0.000 0.882 26 I CA -1.168 60.178 61.300 0.075 0.000 2.786 26 I CB -0.287 37.758 38.000 0.074 0.000 0.553 26 I HN 0.334 nan 8.210 nan 0.000 0.352 27 P HA 0.054 nan 4.420 nan 0.000 0.245 27 P C 0.967 178.277 177.300 0.017 0.000 1.212 27 P CA 1.118 64.228 63.100 0.018 0.000 0.774 27 P CB 0.246 31.960 31.700 0.024 0.000 0.999 28 A N 0.142 122.992 122.820 0.051 0.000 2.081 28 A HA -0.074 4.243 4.320 -0.006 0.000 0.214 28 A C 2.012 179.568 177.584 -0.046 0.000 1.158 28 A CA 1.190 53.279 52.037 0.086 0.000 0.724 28 A CB -0.991 18.161 19.000 0.254 0.000 0.826 28 A HN 0.142 nan 8.150 nan 0.000 0.463 29 D N -0.069 120.138 120.400 -0.322 0.000 2.077 29 D HA -0.188 4.449 4.640 -0.006 0.000 0.196 29 D C 1.949 178.144 176.300 -0.174 0.000 0.986 29 D CA 1.687 55.301 54.000 -0.642 0.000 0.829 29 D CB -0.097 40.282 40.800 -0.701 0.000 0.983 29 D HN 0.350 nan 8.370 nan 0.000 0.453 30 K N -0.087 120.295 120.400 -0.031 0.000 2.103 30 K HA -0.247 4.069 4.320 -0.006 0.000 0.207 30 K C 2.031 178.669 176.600 0.064 0.000 1.048 30 K CA 1.476 57.863 56.287 0.167 0.000 0.930 30 K CB -0.086 32.475 32.500 0.103 0.000 0.716 30 K HN -0.032 nan 8.250 nan 0.000 0.444 31 K N 1.111 121.506 120.400 -0.008 0.000 2.002 31 K HA -0.211 4.105 4.320 -0.006 0.000 0.209 31 K C 2.091 178.653 176.600 -0.063 0.000 1.048 31 K CA 1.943 58.205 56.287 -0.043 0.000 0.930 31 K CB -0.375 32.110 32.500 -0.026 0.000 0.714 31 K HN 0.195 nan 8.250 nan 0.000 0.438 32 Q N -1.181 118.594 119.800 -0.040 0.000 2.124 32 Q HA -0.205 4.132 4.340 -0.006 0.000 0.202 32 Q C 2.069 178.049 176.000 -0.032 0.000 0.977 32 Q CA 1.730 57.512 55.803 -0.034 0.000 0.850 32 Q CB -0.260 28.470 28.738 -0.014 0.000 0.901 32 Q HN 0.616 nan 8.270 nan 0.000 0.429 33 Y N 0.051 120.276 120.300 -0.124 0.000 2.206 33 Y HA -0.053 4.493 4.550 -0.006 0.000 0.292 33 Y C 1.918 177.733 175.900 -0.142 0.000 1.123 33 Y CA 1.064 59.084 58.100 -0.133 0.000 1.142 33 Y CB -0.218 38.164 38.460 -0.131 0.000 1.006 33 Y HN -0.069 nan 8.280 nan 0.000 0.518 34 R N 0.609 120.618 120.500 -0.819 0.000 2.096 34 R HA -0.085 4.252 4.340 -0.006 0.000 0.235 34 R C 2.299 178.364 176.300 -0.391 0.000 1.127 34 R CA 1.376 57.041 56.100 -0.724 0.000 0.968 34 R CB -1.097 28.919 30.300 -0.474 0.000 0.861 34 R HN 0.427 nan 8.270 nan 0.000 0.440 35 S N 0.592 116.137 115.700 -0.259 0.000 2.436 35 S HA -0.065 4.402 4.470 -0.006 0.000 0.228 35 S C 1.835 176.333 174.600 -0.170 0.000 1.014 35 S CA 0.872 58.971 58.200 -0.169 0.000 0.950 35 S CB -0.046 63.090 63.200 -0.106 0.000 0.784 35 S HN 0.204 nan 8.310 nan 0.000 0.504 36 R N 2.456 122.831 120.500 -0.208 0.000 2.073 36 R HA -0.002 4.334 4.340 -0.006 0.000 0.234 36 R C 1.887 177.959 176.300 -0.380 0.000 1.134 36 R CA 1.632 57.597 56.100 -0.225 0.000 0.952 36 R CB -0.547 29.622 30.300 -0.218 0.000 0.850 36 R HN 0.616 nan 8.270 nan 0.000 0.433 37 I N -2.531 117.738 120.570 -0.502 0.000 3.875 37 I HA 0.388 4.555 4.170 -0.006 0.000 0.329 37 I C 1.628 177.604 176.117 -0.236 0.000 1.295 37 I CA 0.484 61.428 61.300 -0.593 0.000 1.129 37 I CB 0.092 37.752 38.000 -0.566 0.000 1.008 37 I HN 0.108 nan 8.210 nan 0.000 0.413 38 A N 2.021 124.731 122.820 -0.182 0.000 1.927 38 A HA -0.226 4.090 4.320 -0.006 0.000 0.220 38 A C 1.879 179.432 177.584 -0.052 0.000 1.185 38 A CA 2.508 54.476 52.037 -0.115 0.000 0.639 38 A CB -0.439 18.503 19.000 -0.096 0.000 0.820 38 A HN 0.585 nan 8.150 nan 0.000 0.451 39 D N -1.186 119.208 120.400 -0.010 0.000 2.455 39 D HA 0.079 4.716 4.640 -0.006 0.000 0.228 39 D C -0.076 176.259 176.300 0.058 0.000 1.070 39 D CA -0.138 53.874 54.000 0.020 0.000 0.881 39 D CB -0.125 40.687 40.800 0.020 0.000 1.087 39 D HN 0.405 nan 8.370 nan 0.000 0.498 40 D N 1.885 122.353 120.400 0.115 0.000 2.371 40 D HA 0.158 4.795 4.640 -0.006 0.000 0.242 40 D C -2.306 174.080 176.300 0.143 0.000 1.218 40 D CA -1.079 53.014 54.000 0.155 0.000 0.945 40 D CB 0.799 41.769 40.800 0.283 0.000 1.137 40 D HN -0.084 nan 8.370 nan 0.000 0.464 41 P HA 0.097 nan 4.420 nan 0.000 0.275 41 P C -0.647 176.725 177.300 0.120 0.000 1.228 41 P CA -0.272 62.883 63.100 0.091 0.000 0.786 41 P CB 0.784 32.520 31.700 0.061 0.000 0.927 42 V N 4.319 124.277 119.914 0.075 0.000 2.407 42 V HA 0.149 4.266 4.120 -0.006 0.000 0.291 42 V C -0.191 175.887 176.094 -0.028 0.000 1.018 42 V CA -0.726 61.611 62.300 0.063 0.000 0.842 42 V CB 1.917 33.774 31.823 0.057 0.000 0.996 42 V HN 0.224 nan 8.190 nan 0.000 0.426 43 V N 7.827 127.681 119.914 -0.099 0.000 2.508 43 V HA 0.485 4.602 4.120 -0.006 0.000 0.281 43 V C 0.021 175.994 176.094 -0.201 0.000 1.041 43 V CA 0.057 62.223 62.300 -0.223 0.000 1.016 43 V CB 0.667 32.168 31.823 -0.537 0.000 0.984 43 V HN 0.771 nan 8.190 nan 0.000 0.478 44 L N 3.240 124.373 121.223 -0.151 0.000 2.838 44 L HA 0.990 5.326 4.340 -0.006 0.000 0.266 44 L C 0.023 176.853 176.870 -0.066 0.000 1.040 44 L CA -0.810 53.964 54.840 -0.110 0.000 0.906 44 L CB 1.810 43.848 42.059 -0.035 0.000 1.501 44 L HN 0.614 nan 8.230 nan 0.000 0.407 45 G N 0.224 109.005 108.800 -0.031 0.000 2.537 45 G HA2 0.264 4.221 3.960 -0.006 0.000 0.273 45 G HA3 0.264 4.221 3.960 -0.006 0.000 0.273 45 G C 0.229 175.160 174.900 0.052 0.000 1.189 45 G CA -0.510 44.598 45.100 0.012 0.000 0.881 45 G HN 0.811 nan 8.290 nan 0.000 0.535 46 R N -0.252 120.293 120.500 0.075 0.000 2.066 46 R HA -0.073 4.264 4.340 -0.006 0.000 0.232 46 R C 2.552 178.951 176.300 0.165 0.000 1.131 46 R CA 1.945 58.126 56.100 0.134 0.000 0.955 46 R CB -0.857 29.535 30.300 0.154 0.000 0.851 46 R HN 0.543 nan 8.270 nan 0.000 0.432 47 T N 0.172 114.791 114.554 0.108 0.000 2.915 47 T HA -0.059 4.287 4.350 -0.006 0.000 0.269 47 T C 1.473 176.211 174.700 0.063 0.000 1.071 47 T CA 1.701 63.850 62.100 0.081 0.000 1.132 47 T CB -0.031 68.871 68.868 0.056 0.000 0.878 47 T HN 0.385 nan 8.240 nan 0.000 0.479 48 T N 1.192 115.787 114.554 0.068 0.000 2.896 48 T HA 0.064 4.410 4.350 -0.006 0.000 0.263 48 T C 1.427 176.169 174.700 0.070 0.000 1.050 48 T CA 0.509 62.638 62.100 0.047 0.000 1.140 48 T CB -0.312 68.575 68.868 0.032 0.000 0.877 48 T HN 0.355 nan 8.240 nan 0.000 0.457 49 F N 2.689 122.605 119.950 -0.057 0.000 2.031 49 F HA -0.095 4.431 4.527 -0.002 0.000 0.295 49 F C 2.397 178.158 175.800 -0.065 0.000 1.133 49 F CA 1.380 59.326 58.000 -0.089 0.000 1.188 49 F CB -0.415 38.493 39.000 -0.153 0.000 0.974 49 F HN -0.050 nan 8.300 nan 0.000 0.473 50 E N 0.460 120.673 120.200 0.022 0.000 2.149 50 E HA -0.324 4.023 4.350 -0.006 0.000 0.215 50 E C 2.354 178.882 176.600 -0.120 0.000 1.055 50 E CA 2.218 58.587 56.400 -0.051 0.000 0.870 50 E CB -1.048 28.687 29.700 0.058 0.000 0.764 50 E HN 0.577 nan 8.360 nan 0.000 0.463 51 S N -0.080 115.574 115.700 -0.077 0.000 2.406 51 S HA -0.035 4.431 4.470 -0.006 0.000 0.228 51 S C 1.918 176.451 174.600 -0.111 0.000 1.020 51 S CA 0.764 58.918 58.200 -0.076 0.000 0.965 51 S CB -0.165 63.009 63.200 -0.043 0.000 0.798 51 S HN 0.166 nan 8.310 nan 0.000 0.488 52 M N 1.098 120.606 119.600 -0.152 0.000 2.563 52 M HA 0.173 4.649 4.480 -0.006 0.000 0.231 52 M C 2.589 178.729 176.300 -0.268 0.000 1.136 52 M CA 0.367 55.565 55.300 -0.169 0.000 1.026 52 M CB -0.336 32.187 32.600 -0.128 0.000 1.597 52 M HN 0.603 nan 8.290 nan 0.000 0.495 53 R N 0.814 121.113 120.500 -0.334 0.000 2.185 53 R HA -0.194 4.143 4.340 -0.006 0.000 0.247 53 R C 1.262 177.434 176.300 -0.213 0.000 1.159 53 R CA 2.227 58.118 56.100 -0.348 0.000 0.988 53 R CB -1.530 nan 30.300 nan 0.000 0.871 53 R HN 0.450 nan 8.270 nan 0.000 0.458 54 D N -0.316 119.994 120.400 -0.149 0.000 2.213 54 D HA 0.016 4.653 4.640 -0.006 0.000 0.205 54 D C 0.152 176.393 176.300 -0.097 0.000 0.961 54 D CA 0.587 54.525 54.000 -0.104 0.000 0.853 54 D CB -0.017 40.736 40.800 -0.079 0.000 0.967 54 D HN 0.488 nan 8.370 nan 0.000 0.496 55 D N -0.756 119.580 120.400 -0.107 0.000 2.570 55 D HA 0.545 5.182 4.640 -0.006 0.000 0.266 55 D C -0.924 175.306 176.300 -0.118 0.000 1.182 55 D CA -0.523 53.420 54.000 -0.095 0.000 1.088 55 D CB 1.554 42.307 40.800 -0.079 0.000 1.186 55 D HN -0.263 nan 8.370 nan 0.000 0.618 56 L N 0.014 121.176 121.223 -0.103 0.000 4.183 56 L HA 0.144 4.480 4.340 -0.006 0.000 0.258 56 L C -2.187 174.642 176.870 -0.067 0.000 1.023 56 L CA -0.559 54.225 54.840 -0.094 0.000 1.100 56 L CB 1.105 43.107 42.059 -0.094 0.000 1.868 56 L HN 0.242 nan 8.230 nan 0.000 0.511 57 P HA 0.318 nan 4.420 nan 0.000 0.228 57 P C 0.300 177.540 177.300 -0.100 0.000 1.166 57 P CA 0.639 63.677 63.100 -0.104 0.000 0.812 57 P CB 0.637 32.281 31.700 -0.094 0.000 0.857 58 G N -1.217 107.557 108.800 -0.043 0.000 2.766 58 G HA2 0.380 4.336 3.960 -0.006 0.000 0.288 58 G HA3 0.380 4.336 3.960 -0.006 0.000 0.288 58 G C -1.251 173.649 174.900 -0.000 0.000 1.408 58 G CA -0.356 44.728 45.100 -0.026 0.000 0.852 58 G HN -0.161 nan 8.290 nan 0.000 0.487 59 S N -0.044 115.666 115.700 0.016 0.000 3.483 59 S HA 0.545 5.012 4.470 -0.006 0.000 0.274 59 S C 0.331 174.958 174.600 0.046 0.000 1.289 59 S CA 0.814 59.028 58.200 0.024 0.000 0.938 59 S CB -1.339 61.876 63.200 0.025 0.000 1.453 59 S HN 2.325 nan 8.310 nan 0.000 0.494 60 A N 3.473 126.313 122.820 0.033 0.000 2.435 60 A HA 0.041 4.357 4.320 -0.006 0.000 0.686 60 A C -0.895 176.696 177.584 0.012 0.000 0.138 60 A CA -0.772 51.282 52.037 0.028 0.000 0.024 60 A CB -0.799 18.297 19.000 0.161 0.000 3.974 60 A HN 0.667 nan 8.150 nan 0.000 0.548 61 Q N 1.113 120.862 119.800 -0.085 0.000 2.381 61 Q HA 0.667 5.004 4.340 -0.006 0.000 0.263 61 Q C -0.295 175.570 176.000 -0.225 0.000 1.030 61 Q CA -0.125 55.602 55.803 -0.126 0.000 0.772 61 Q CB 1.341 30.018 28.738 -0.102 0.000 1.232 61 Q HN 0.645 nan 8.270 nan 0.000 0.476 62 I N 2.695 123.207 120.570 -0.098 0.000 2.293 62 I HA 0.111 4.277 4.170 -0.006 0.000 0.299 62 I C -0.410 175.617 176.117 -0.150 0.000 1.153 62 I CA -0.661 60.601 61.300 -0.063 0.000 1.302 62 I CB 0.295 38.298 38.000 0.005 0.000 1.460 62 I HN 0.307 nan 8.210 nan 0.000 0.552 63 V N 7.276 127.024 119.914 -0.277 0.000 2.397 63 V HA 0.076 4.193 4.120 -0.006 0.000 0.262 63 V C 0.802 176.861 176.094 -0.058 0.000 1.047 63 V CA -0.110 62.013 62.300 -0.296 0.000 1.003 63 V CB 0.315 31.708 31.823 -0.716 0.000 1.037 63 V HN 0.587 nan 8.190 nan 0.000 0.480 64 M N 5.404 124.997 119.600 -0.013 0.000 2.292 64 M HA 0.276 4.753 4.480 -0.006 0.000 0.342 64 M C 0.277 176.619 176.300 0.070 0.000 1.538 64 M CA 0.768 56.103 55.300 0.060 0.000 1.163 64 M CB 0.297 32.954 32.600 0.095 0.000 1.823 64 M HN 0.849 nan 8.290 nan 0.000 0.462 65 S N 3.602 119.352 115.700 0.083 0.000 2.550 65 S HA 0.573 5.040 4.470 -0.006 0.000 0.270 65 S C 0.398 175.033 174.600 0.059 0.000 1.145 65 S CA -0.996 57.253 58.200 0.082 0.000 0.852 65 S CB 2.290 65.560 63.200 0.116 0.000 1.119 65 S HN 0.742 nan 8.310 nan 0.000 0.465 66 R N 1.453 121.981 120.500 0.046 0.000 2.075 66 R HA 0.092 4.428 4.340 -0.006 0.000 0.230 66 R C 0.688 176.998 176.300 0.018 0.000 1.140 66 R CA 1.434 57.551 56.100 0.030 0.000 0.928 66 R CB -0.748 29.568 30.300 0.027 0.000 0.834 66 R HN 0.718 nan 8.270 nan 0.000 0.429 67 S N 1.363 117.071 115.700 0.012 0.000 2.561 67 S HA -0.087 4.379 4.470 -0.006 0.000 0.294 67 S C 0.100 174.681 174.600 -0.032 0.000 1.294 67 S CA 0.002 58.195 58.200 -0.011 0.000 1.055 67 S CB 0.585 63.775 63.200 -0.017 0.000 0.819 67 S HN 0.147 nan 8.310 nan 0.000 0.503 68 E N 2.482 122.653 120.200 -0.050 0.000 2.194 68 E HA 0.265 4.612 4.350 -0.006 0.000 0.284 68 E C -0.282 176.227 176.600 -0.152 0.000 1.035 68 E CA -0.003 56.352 56.400 -0.075 0.000 0.836 68 E CB 0.407 30.075 29.700 -0.052 0.000 1.070 68 E HN 0.413 nan 8.360 nan 0.000 0.401 69 R N 2.652 122.983 120.500 -0.282 0.000 2.750 69 R HA 0.494 4.831 4.340 -0.006 0.000 0.281 69 R C -0.797 175.119 176.300 -0.640 0.000 0.972 69 R CA -0.956 54.847 56.100 -0.495 0.000 0.912 69 R CB 2.084 31.910 30.300 -0.790 0.000 1.187 69 R HN 0.466 nan 8.270 nan 0.000 0.464 70 S N 2.187 117.601 115.700 -0.477 0.000 2.499 70 S HA 0.388 4.855 4.470 -0.006 0.000 0.275 70 S C -0.914 173.458 174.600 -0.380 0.000 1.257 70 S CA -0.265 57.747 58.200 -0.314 0.000 1.050 70 S CB 0.188 63.303 63.200 -0.142 0.000 0.937 70 S HN 0.256 nan 8.310 nan 0.000 0.490 71 F N 1.290 121.248 119.950 0.013 0.000 2.445 71 F HA 0.319 4.842 4.527 -0.007 0.000 0.348 71 F C 0.563 176.383 175.800 0.033 0.000 1.125 71 F CA -0.985 57.034 58.000 0.032 0.000 0.983 71 F CB 1.484 40.484 39.000 0.001 0.000 1.198 71 F HN 0.361 nan 8.300 nan 0.000 0.436 72 S N 2.903 118.739 115.700 0.226 0.000 3.363 72 S HA 0.534 5.001 4.470 -0.006 0.000 0.267 72 S C -0.431 174.249 174.600 0.134 0.000 1.288 72 S CA -0.321 57.963 58.200 0.139 0.000 0.948 72 S CB -0.038 63.216 63.200 0.089 0.000 1.397 72 S HN 0.350 nan 8.310 nan 0.000 0.493 73 V N 3.543 123.537 119.914 0.134 0.000 2.737 73 V HA 0.128 4.245 4.120 -0.006 0.000 0.298 73 V C 0.639 176.766 176.094 0.055 0.000 1.163 73 V CA -0.956 61.400 62.300 0.092 0.000 0.925 73 V CB 2.093 33.999 31.823 0.139 0.000 1.037 73 V HN 0.765 nan 8.190 nan 0.000 0.433 74 D N 2.393 122.813 120.400 0.033 0.000 2.228 74 D HA -0.131 4.506 4.640 -0.006 0.000 0.203 74 D C 0.674 176.976 176.300 0.004 0.000 0.988 74 D CA 1.235 55.252 54.000 0.028 0.000 0.864 74 D CB 0.535 41.352 40.800 0.028 0.000 0.928 74 D HN 0.467 nan 8.370 nan 0.000 0.469 75 T N -0.665 113.852 114.554 -0.062 0.000 3.176 75 T HA 0.519 4.866 4.350 -0.006 0.000 0.337 75 T C -1.670 172.803 174.700 -0.378 0.000 0.957 75 T CA -0.244 61.731 62.100 -0.208 0.000 1.092 75 T CB 0.690 69.547 68.868 -0.020 0.000 1.018 75 T HN 0.324 nan 8.240 nan 0.000 0.473 76 A N 4.295 126.722 122.820 -0.655 0.000 2.517 76 A HA 0.482 4.799 4.320 -0.006 0.000 0.300 76 A C -0.711 176.515 177.584 -0.595 0.000 1.225 76 A CA -0.719 50.926 52.037 -0.653 0.000 0.883 76 A CB -0.163 18.532 19.000 -0.509 0.000 1.459 76 A HN 0.890 nan 8.150 nan 0.000 0.437 77 H N 0.746 119.725 119.070 -0.151 0.000 2.544 77 H HA 0.690 5.243 4.556 -0.004 0.000 0.365 77 H C 0.597 175.933 175.328 0.012 0.000 1.268 77 H CA -0.243 55.793 56.048 -0.020 0.000 1.400 77 H CB 0.724 30.474 29.762 -0.020 0.000 1.538 77 H HN 0.524 nan 8.280 nan 0.000 0.597 78 R N 0.556 121.191 120.500 0.224 0.000 2.711 78 R HA 0.765 5.102 4.340 -0.006 0.000 0.284 78 R C -1.578 174.792 176.300 0.117 0.000 0.968 78 R CA -0.891 55.335 56.100 0.210 0.000 0.924 78 R CB 1.672 32.100 30.300 0.213 0.000 1.162 78 R HN 0.809 nan 8.270 nan 0.000 0.465 79 A N 1.375 124.251 122.820 0.093 0.000 2.486 79 A HA 0.692 5.009 4.320 -0.006 0.000 0.300 79 A C -0.684 176.939 177.584 0.066 0.000 1.048 79 A CA -0.121 51.961 52.037 0.074 0.000 0.696 79 A CB 1.825 20.876 19.000 0.085 0.000 1.278 79 A HN 0.683 nan 8.150 nan 0.000 0.405 80 A N 1.003 123.851 122.820 0.047 0.000 2.594 80 A HA 0.656 4.973 4.320 -0.006 0.000 0.287 80 A C 0.347 177.943 177.584 0.020 0.000 1.227 80 A CA 0.669 52.726 52.037 0.034 0.000 0.952 80 A CB -0.627 18.385 19.000 0.020 0.000 1.161 80 A HN 2.266 nan 8.150 nan 0.000 0.524 81 S N -3.357 112.358 115.700 0.024 0.000 2.688 81 S HA 0.207 4.674 4.470 -0.006 0.000 0.269 81 S C 0.346 174.923 174.600 -0.038 0.000 1.060 81 S CA 0.061 58.246 58.200 -0.024 0.000 0.844 81 S CB 0.208 63.382 63.200 -0.045 0.000 1.095 81 S HN 0.360 nan 8.310 nan 0.000 0.466 82 V N 1.445 121.237 119.914 -0.203 0.000 2.407 82 V HA -0.149 3.967 4.120 -0.006 0.000 0.248 82 V C 2.483 178.489 176.094 -0.147 0.000 1.055 82 V CA 2.654 64.745 62.300 -0.348 0.000 1.049 82 V CB -1.259 30.104 31.823 -0.768 0.000 0.662 82 V HN 0.901 nan 8.190 nan 0.000 0.455 83 E N 0.115 120.226 120.200 -0.149 0.000 2.028 83 E HA -0.208 4.139 4.350 -0.006 0.000 0.191 83 E C 2.221 178.801 176.600 -0.033 0.000 0.988 83 E CA 1.395 57.738 56.400 -0.095 0.000 0.799 83 E CB -0.325 29.321 29.700 -0.089 0.000 0.755 83 E HN 0.649 nan 8.360 nan 0.000 0.447 84 E N 0.097 120.288 120.200 -0.016 0.000 2.085 84 E HA -0.210 4.137 4.350 -0.006 0.000 0.194 84 E C 1.952 178.569 176.600 0.027 0.000 0.994 84 E CA 1.043 57.446 56.400 0.005 0.000 0.801 84 E CB -0.122 29.586 29.700 0.013 0.000 0.743 84 E HN 0.265 nan 8.360 nan 0.000 0.453 85 A N 0.202 123.063 122.820 0.068 0.000 2.019 85 A HA -0.121 4.196 4.320 -0.006 0.000 0.219 85 A C 2.282 179.921 177.584 0.090 0.000 1.164 85 A CA 1.174 53.279 52.037 0.113 0.000 0.644 85 A CB -0.263 18.899 19.000 0.270 0.000 0.805 85 A HN 0.202 nan 8.150 nan 0.000 0.449 86 V N 0.084 120.041 119.914 0.072 0.000 2.407 86 V HA -0.158 3.958 4.120 -0.006 0.000 0.245 86 V C 2.101 178.201 176.094 0.011 0.000 1.041 86 V CA 1.817 64.144 62.300 0.045 0.000 1.040 86 V CB -0.691 31.148 31.823 0.027 0.000 0.671 86 V HN 0.454 nan 8.190 nan 0.000 0.455 87 D N 0.558 120.958 120.400 -0.001 0.000 2.106 87 D HA -0.179 4.458 4.640 -0.006 0.000 0.191 87 D C 2.072 178.355 176.300 -0.029 0.000 0.997 87 D CA 1.674 55.665 54.000 -0.015 0.000 0.834 87 D CB -0.195 40.595 40.800 -0.018 0.000 0.956 87 D HN 0.383 nan 8.370 nan 0.000 0.448 88 I N 0.940 121.490 120.570 -0.035 0.000 2.361 88 I HA -0.243 3.923 4.170 -0.006 0.000 0.251 88 I C 2.388 178.458 176.117 -0.078 0.000 1.133 88 I CA 0.995 62.247 61.300 -0.081 0.000 1.413 88 I CB -0.129 37.825 38.000 -0.076 0.000 1.073 88 I HN -0.067 nan 8.210 nan 0.000 0.424 89 A N 0.383 123.183 122.820 -0.032 0.000 2.021 89 A HA 0.120 4.436 4.320 -0.006 0.000 0.216 89 A C 2.512 180.083 177.584 -0.022 0.000 1.163 89 A CA 1.097 53.122 52.037 -0.021 0.000 0.676 89 A CB -0.483 18.514 19.000 -0.006 0.000 0.818 89 A HN 0.375 nan 8.150 nan 0.000 0.453 90 A N 0.012 122.820 122.820 -0.021 0.000 1.933 90 A HA -0.064 4.252 4.320 -0.006 0.000 0.218 90 A C 2.372 179.941 177.584 -0.025 0.000 1.175 90 A CA 2.029 54.056 52.037 -0.018 0.000 0.628 90 A CB -0.711 18.280 19.000 -0.015 0.000 0.814 90 A HN 0.455 nan 8.150 nan 0.000 0.444 91 S N -0.391 115.285 115.700 -0.040 0.000 2.383 91 S HA -0.039 4.427 4.470 -0.006 0.000 0.227 91 S C 1.213 175.784 174.600 -0.049 0.000 1.026 91 S CA 0.986 59.156 58.200 -0.050 0.000 0.981 91 S CB -0.233 62.920 63.200 -0.078 0.000 0.818 91 S HN 0.328 nan 8.310 nan 0.000 0.472 92 L N 1.627 122.819 121.223 -0.051 0.000 2.645 92 L HA 0.212 4.549 4.340 -0.006 0.000 0.235 92 L C 0.164 177.029 176.870 -0.008 0.000 1.150 92 L CA 0.558 55.381 54.840 -0.029 0.000 0.911 92 L CB -1.311 40.736 42.059 -0.020 0.000 1.077 92 L HN 0.094 nan 8.230 nan 0.000 0.438 93 D N -1.594 118.800 120.400 -0.011 0.000 3.059 93 D HA -0.217 4.419 4.640 -0.006 0.000 0.213 93 D C 0.806 177.107 176.300 0.001 0.000 1.144 93 D CA 1.056 55.054 54.000 -0.003 0.000 0.975 93 D CB -0.643 40.157 40.800 0.000 0.000 1.125 93 D HN 0.426 nan 8.370 nan 0.000 0.412 94 A N 0.277 123.098 122.820 0.002 0.000 2.555 94 A HA 0.112 4.429 4.320 -0.006 0.000 0.233 94 A C 1.463 179.044 177.584 -0.004 0.000 1.060 94 A CA 0.509 52.548 52.037 0.004 0.000 0.759 94 A CB 0.456 19.458 19.000 0.003 0.000 0.995 94 A HN 0.127 nan 8.150 nan 0.000 0.506 95 E N 0.134 120.333 120.200 -0.003 0.000 2.075 95 E HA 0.011 4.358 4.350 -0.006 0.000 0.190 95 E C 0.731 177.307 176.600 -0.039 0.000 0.969 95 E CA 1.683 58.077 56.400 -0.009 0.000 0.815 95 E CB -0.020 29.683 29.700 0.005 0.000 0.776 95 E HN 0.878 nan 8.360 nan 0.000 0.457 96 T N -1.508 113.002 114.554 -0.072 0.000 2.886 96 T HA 0.756 5.103 4.350 -0.006 0.000 0.292 96 T C -0.696 173.833 174.700 -0.285 0.000 1.012 96 T CA -0.931 61.047 62.100 -0.204 0.000 0.982 96 T CB 2.256 70.952 68.868 -0.285 0.000 1.018 96 T HN 0.048 nan 8.240 nan 0.000 0.451 97 A N 2.820 125.445 122.820 -0.324 0.000 2.330 97 A HA 0.723 5.040 4.320 -0.006 0.000 0.313 97 A C -1.312 176.050 177.584 -0.370 0.000 1.124 97 A CA -0.883 51.002 52.037 -0.252 0.000 0.774 97 A CB 0.595 19.533 19.000 -0.102 0.000 1.198 97 A HN 0.820 nan 8.150 nan 0.000 0.465 98 Y N 1.240 121.526 120.300 -0.024 0.000 2.323 98 Y HA 0.457 5.004 4.550 -0.005 0.000 0.331 98 Y C 0.268 176.110 175.900 -0.096 0.000 1.092 98 Y CA -0.607 57.483 58.100 -0.018 0.000 1.150 98 Y CB 1.795 40.264 38.460 0.016 0.000 1.200 98 Y HN 0.377 nan 8.280 nan 0.000 0.472 99 V N 5.132 125.085 119.914 0.064 0.000 2.350 99 V HA 0.125 4.242 4.120 -0.006 0.000 0.276 99 V C 0.576 176.672 176.094 0.003 0.000 1.028 99 V CA -0.380 61.851 62.300 -0.116 0.000 0.860 99 V CB 0.908 32.635 31.823 -0.160 0.000 0.990 99 V HN 0.771 nan 8.190 nan 0.000 0.453 100 I N 2.981 123.496 120.570 -0.091 0.000 3.427 100 I HA 0.329 4.496 4.170 -0.006 0.000 0.288 100 I C 1.347 177.285 176.117 -0.298 0.000 1.249 100 I CA 1.333 62.618 61.300 -0.025 0.000 1.421 100 I CB -0.811 37.229 38.000 0.066 0.000 1.086 100 I HN 0.916 nan 8.210 nan 0.000 0.448 101 G N 0.320 108.757 108.800 -0.604 0.000 2.472 101 G HA2 -0.087 3.869 3.960 -0.006 0.000 0.205 101 G HA3 -0.087 3.869 3.960 -0.006 0.000 0.205 101 G C 0.367 175.103 174.900 -0.273 0.000 1.270 101 G CA -0.503 44.128 45.100 -0.781 0.000 0.974 101 G HN 0.515 nan 8.290 nan 0.000 0.542 102 G N -0.856 107.872 108.800 -0.120 0.000 2.393 102 G HA2 0.538 4.495 3.960 -0.006 0.000 0.268 102 G HA3 0.538 4.495 3.960 -0.006 0.000 0.268 102 G C 1.806 176.735 174.900 0.049 0.000 1.472 102 G CA 2.094 47.175 45.100 -0.032 0.000 1.059 102 G HN 2.090 nan 8.290 nan 0.000 0.555 103 A N -0.742 122.203 122.820 0.210 0.000 1.917 103 A HA 0.067 4.384 4.320 -0.006 0.000 0.219 103 A C 2.741 180.454 177.584 0.215 0.000 1.182 103 A CA 2.945 55.158 52.037 0.292 0.000 0.633 103 A CB -0.953 18.175 19.000 0.213 0.000 0.819 103 A HN 1.280 nan 8.150 nan 0.000 0.448 104 A N -0.318 122.584 122.820 0.136 0.000 1.929 104 A HA 0.038 4.355 4.320 -0.006 0.000 0.216 104 A C 1.981 179.642 177.584 0.129 0.000 1.176 104 A CA 1.429 53.533 52.037 0.112 0.000 0.628 104 A CB -0.390 18.661 19.000 0.085 0.000 0.816 104 A HN 0.418 nan 8.150 nan 0.000 0.444 105 I N -1.387 119.249 120.570 0.109 0.000 2.252 105 I HA -0.192 3.975 4.170 -0.006 0.000 0.245 105 I C 2.320 178.568 176.117 0.218 0.000 1.102 105 I CA 1.276 62.665 61.300 0.148 0.000 1.385 105 I CB -1.826 36.168 38.000 -0.009 0.000 1.064 105 I HN 0.345 nan 8.210 nan 0.000 0.414 106 Y N 1.585 121.991 120.300 0.177 0.000 2.207 106 Y HA -0.173 4.374 4.550 -0.005 0.000 0.287 106 Y C 2.739 178.686 175.900 0.078 0.000 1.156 106 Y CA 1.273 59.462 58.100 0.147 0.000 1.182 106 Y CB -1.037 37.468 38.460 0.075 0.000 0.979 106 Y HN 0.136 nan 8.280 nan 0.000 0.521 107 A N -0.132 122.814 122.820 0.211 0.000 1.845 107 A HA -0.207 4.110 4.320 -0.006 0.000 0.215 107 A C 2.207 179.860 177.584 0.116 0.000 1.195 107 A CA 1.731 53.833 52.037 0.108 0.000 0.616 107 A CB -1.237 17.814 19.000 0.085 0.000 0.832 107 A HN 0.395 nan 8.150 nan 0.000 0.443 108 L N -2.098 119.203 121.223 0.131 0.000 2.261 108 L HA -0.084 4.253 4.340 -0.006 0.000 0.216 108 L C 1.684 178.513 176.870 -0.068 0.000 1.114 108 L CA 1.702 56.568 54.840 0.044 0.000 0.777 108 L CB -0.366 41.728 42.059 0.058 0.000 0.910 108 L HN 0.384 nan 8.230 nan 0.000 0.440 109 F N -2.281 117.769 119.950 0.166 0.000 2.721 109 F HA 0.094 4.618 4.527 -0.005 0.000 0.301 109 F C 2.272 178.196 175.800 0.206 0.000 1.096 109 F CA 0.166 58.298 58.000 0.220 0.000 1.308 109 F CB 0.027 39.133 39.000 0.176 0.000 1.086 109 F HN 0.071 nan 8.300 nan 0.000 0.587 110 Q N 1.983 121.931 119.800 0.246 0.000 2.050 110 Q HA -0.102 4.235 4.340 -0.006 0.000 0.202 110 Q C -0.743 175.323 176.000 0.109 0.000 0.980 110 Q CA 1.954 57.869 55.803 0.187 0.000 0.840 110 Q CB -1.466 27.329 28.738 0.096 0.000 0.898 110 Q HN 0.119 nan 8.270 nan 0.000 0.424 111 P HA -0.136 nan 4.420 nan 0.000 0.228 111 P C 0.119 177.128 177.300 -0.485 0.000 1.151 111 P CA 1.258 64.187 63.100 -0.286 0.000 0.770 111 P CB -0.000 31.480 31.700 -0.366 0.000 0.786 112 H N -1.236 117.876 119.070 0.070 0.000 2.592 112 H HA 0.234 4.788 4.556 -0.003 0.000 0.265 112 H C 1.198 176.615 175.328 0.149 0.000 0.955 112 H CA -0.244 55.846 56.048 0.071 0.000 1.175 112 H CB 0.059 29.832 29.762 0.019 0.000 1.433 112 H HN 0.157 nan 8.280 nan 0.000 0.537 113 L N 1.346 122.745 121.223 0.293 0.000 2.483 113 L HA -0.056 4.281 4.340 -0.006 0.000 0.276 113 L C 0.764 177.799 176.870 0.275 0.000 1.213 113 L CA 0.491 55.541 54.840 0.351 0.000 0.843 113 L CB 0.596 42.941 42.059 0.478 0.000 1.107 113 L HN 0.072 nan 8.230 nan 0.000 0.487 114 D N 0.039 120.592 120.400 0.255 0.000 2.431 114 D HA 0.170 4.806 4.640 -0.006 0.000 0.227 114 D C 0.092 176.566 176.300 0.290 0.000 1.030 114 D CA 0.505 54.605 54.000 0.168 0.000 0.897 114 D CB 0.553 41.416 40.800 0.106 0.000 1.058 114 D HN 0.370 nan 8.370 nan 0.000 0.500 115 R N -0.295 120.408 120.500 0.339 0.000 2.799 115 R HA 0.669 5.005 4.340 -0.006 0.000 0.270 115 R C -1.066 175.360 176.300 0.210 0.000 1.010 115 R CA -0.708 55.594 56.100 0.338 0.000 0.916 115 R CB 2.277 32.699 30.300 0.204 0.000 1.228 115 R HN -0.084 nan 8.270 nan 0.000 0.469 116 M N 1.433 121.067 119.600 0.056 0.000 2.327 116 M HA 0.389 4.865 4.480 -0.006 0.000 0.298 116 M C -1.188 175.103 176.300 -0.014 0.000 1.065 116 M CA -0.928 54.289 55.300 -0.139 0.000 0.916 116 M CB 2.793 35.019 32.600 -0.624 0.000 1.630 116 M HN 0.191 nan 8.290 nan 0.000 0.442 117 V N 5.403 125.312 119.914 -0.007 0.000 2.305 117 V HA 0.470 4.587 4.120 -0.006 0.000 0.275 117 V C -0.738 175.331 176.094 -0.041 0.000 1.020 117 V CA -0.408 61.917 62.300 0.043 0.000 0.811 117 V CB 1.168 33.059 31.823 0.114 0.000 1.031 117 V HN 0.697 nan 8.190 nan 0.000 0.439 118 L N 3.349 124.547 121.223 -0.041 0.000 2.325 118 L HA 0.549 4.886 4.340 -0.006 0.000 0.281 118 L C 0.269 177.140 176.870 0.002 0.000 1.004 118 L CA -0.266 54.502 54.840 -0.118 0.000 0.823 118 L CB 2.011 43.950 42.059 -0.200 0.000 1.236 118 L HN 0.425 nan 8.230 nan 0.000 0.415 119 S N 3.388 119.070 115.700 -0.030 0.000 2.416 119 S HA 0.352 4.819 4.470 -0.006 0.000 0.287 119 S C -0.060 174.530 174.600 -0.017 0.000 1.139 119 S CA -0.765 57.468 58.200 0.056 0.000 1.058 119 S CB 0.233 63.368 63.200 -0.109 0.000 0.967 119 S HN 0.342 nan 8.310 nan 0.000 0.495 120 R N 2.857 123.394 120.500 0.063 0.000 2.296 120 R HA 0.248 4.585 4.340 -0.006 0.000 0.327 120 R C -0.653 175.611 176.300 -0.059 0.000 1.137 120 R CA -0.391 55.703 56.100 -0.009 0.000 1.020 120 R CB -0.420 29.910 30.300 0.052 0.000 1.110 120 R HN 0.334 nan 8.270 nan 0.000 0.499 121 V N 5.919 125.668 119.914 -0.274 0.000 2.555 121 V HA 0.091 4.207 4.120 -0.006 0.000 0.286 121 V C -1.336 174.653 176.094 -0.176 0.000 1.044 121 V CA -1.049 61.020 62.300 -0.384 0.000 1.026 121 V CB 1.516 32.642 31.823 -1.161 0.000 0.981 121 V HN 0.465 nan 8.190 nan 0.000 0.480 122 P HA 0.133 nan 4.420 nan 0.000 0.230 122 P C 0.736 178.055 177.300 0.032 0.000 1.168 122 P CA 0.452 63.557 63.100 0.009 0.000 0.793 122 P CB 0.322 32.029 31.700 0.012 0.000 0.851 123 G N -0.619 108.229 108.800 0.081 0.000 2.535 123 G HA2 0.524 4.480 3.960 -0.006 0.000 0.303 123 G HA3 0.524 4.480 3.960 -0.006 0.000 0.303 123 G C -0.664 174.198 174.900 -0.063 0.000 1.237 123 G CA -0.298 44.763 45.100 -0.065 0.000 0.986 123 G HN 0.157 nan 8.290 nan 0.000 0.494 124 E N -1.215 118.882 120.200 -0.172 0.000 2.249 124 E HA 0.630 4.977 4.350 -0.006 0.000 0.280 124 E C -1.501 174.961 176.600 -0.229 0.000 1.016 124 E CA -0.592 55.768 56.400 -0.067 0.000 0.830 124 E CB 0.955 30.632 29.700 -0.038 0.000 1.081 124 E HN 0.474 nan 8.360 nan 0.000 0.395 125 Y N -0.167 120.189 120.300 0.093 0.000 2.634 125 Y HA 0.450 4.997 4.550 -0.005 0.000 0.340 125 Y C 0.329 176.266 175.900 0.060 0.000 1.058 125 Y CA -0.916 57.245 58.100 0.103 0.000 1.081 125 Y CB 2.481 41.063 38.460 0.203 0.000 1.295 125 Y HN 0.584 nan 8.280 nan 0.000 0.487 126 E N 0.454 120.782 120.200 0.213 0.000 2.191 126 E HA 0.637 4.984 4.350 -0.006 0.000 0.278 126 E C -0.340 176.287 176.600 0.046 0.000 0.972 126 E CA -0.525 55.938 56.400 0.105 0.000 0.804 126 E CB 1.928 31.674 29.700 0.077 0.000 1.110 126 E HN 0.822 nan 8.360 nan 0.000 0.394 127 G N 1.433 110.225 108.800 -0.013 0.000 2.753 127 G HA2 0.337 4.294 3.960 -0.006 0.000 0.303 127 G HA3 0.337 4.294 3.960 -0.006 0.000 0.303 127 G C -0.991 173.868 174.900 -0.068 0.000 1.242 127 G CA -0.392 44.649 45.100 -0.098 0.000 0.810 127 G HN 0.598 nan 8.290 nan 0.000 0.515 128 D N -2.198 118.131 120.400 -0.120 0.000 2.424 128 D HA 0.129 4.766 4.640 -0.006 0.000 0.428 128 D C 0.384 176.757 176.300 0.122 0.000 1.148 128 D CA 0.744 54.789 54.000 0.075 0.000 0.986 128 D CB 0.094 40.935 40.800 0.068 0.000 1.461 128 D HN 0.625 nan 8.370 nan 0.000 0.447 129 T N -1.038 113.482 114.554 -0.057 0.000 2.792 129 T HA 0.673 5.019 4.350 -0.006 0.000 0.280 129 T C -1.057 173.611 174.700 -0.054 0.000 0.990 129 T CA -0.540 61.596 62.100 0.059 0.000 0.960 129 T CB 1.435 70.325 68.868 0.037 0.000 0.939 129 T HN -0.028 nan 8.240 nan 0.000 0.439 130 Y N 0.675 121.033 120.300 0.097 0.000 2.562 130 Y HA 0.547 5.094 4.550 -0.006 0.000 0.343 130 Y C -0.351 175.619 175.900 0.116 0.000 1.025 130 Y CA -1.934 56.231 58.100 0.109 0.000 1.082 130 Y CB 1.383 39.886 38.460 0.072 0.000 1.264 130 Y HN 0.786 nan 8.280 nan 0.000 0.478 131 Y N 5.412 125.805 120.300 0.155 0.000 2.304 131 Y HA 0.419 4.965 4.550 -0.005 0.000 0.328 131 Y C -2.327 173.649 175.900 0.128 0.000 1.123 131 Y CA -2.700 55.412 58.100 0.020 0.000 1.218 131 Y CB 0.780 39.166 38.460 -0.124 0.000 1.207 131 Y HN 0.353 nan 8.280 nan 0.000 0.495 132 P HA -0.069 nan 4.420 nan 0.000 0.269 132 P C -1.065 176.219 177.300 -0.028 0.000 1.211 132 P CA 0.088 63.016 63.100 -0.287 0.000 0.781 132 P CB 0.629 32.145 31.700 -0.306 0.000 0.877 133 E N 1.703 121.903 120.200 -0.001 0.000 2.319 133 E HA 0.436 4.783 4.350 -0.006 0.000 0.268 133 E C -1.020 175.658 176.600 0.130 0.000 1.050 133 E CA -0.784 55.595 56.400 -0.036 0.000 0.878 133 E CB 0.682 30.308 29.700 -0.125 0.000 1.066 133 E HN 0.533 nan 8.360 nan 0.000 0.406 134 W N 1.147 122.398 121.300 -0.083 0.000 3.138 134 W HA 0.378 5.035 4.660 -0.006 0.000 0.331 134 W C -1.353 175.183 176.519 0.028 0.000 1.166 134 W CA -1.191 56.141 57.345 -0.021 0.000 1.212 134 W CB 0.626 29.948 29.460 -0.229 0.000 1.399 134 W HN 0.430 nan 8.180 nan 0.000 0.514 135 D N 1.849 122.453 120.400 0.339 0.000 2.424 135 D HA 0.324 4.960 4.640 -0.006 0.000 0.244 135 D C 1.100 177.602 176.300 0.336 0.000 1.134 135 D CA 0.637 54.772 54.000 0.226 0.000 0.881 135 D CB 2.051 42.963 40.800 0.187 0.000 1.191 135 D HN 0.597 nan 8.370 nan 0.000 0.445 136 A N 3.658 126.591 122.820 0.188 0.000 2.014 136 A HA 0.113 4.430 4.320 -0.006 0.000 0.218 136 A C 2.024 179.759 177.584 0.253 0.000 1.163 136 A CA 1.422 53.600 52.037 0.235 0.000 0.652 136 A CB -0.587 nan 19.000 nan 0.000 0.808 136 A HN 0.649 nan 8.150 nan 0.000 0.449 137 A N -0.750 122.175 122.820 0.175 0.000 2.014 137 A HA 0.211 4.527 4.320 -0.006 0.000 0.218 137 A C 2.037 179.685 177.584 0.107 0.000 1.163 137 A CA 1.840 53.952 52.037 0.125 0.000 0.652 137 A CB -0.626 18.420 19.000 0.076 0.000 0.808 137 A HN 0.666 nan 8.150 nan 0.000 0.449 138 E N -1.691 118.575 120.200 0.109 0.000 2.299 138 E HA 0.115 4.462 4.350 -0.006 0.000 0.193 138 E C 0.249 176.770 176.600 -0.132 0.000 0.998 138 E CA 0.373 56.738 56.400 -0.059 0.000 0.851 138 E CB -0.339 nan 29.700 nan 0.000 0.795 138 E HN 0.761 nan 8.360 nan 0.000 0.492 139 W N -0.201 121.213 121.300 0.190 0.000 2.666 139 W HA 0.530 5.186 4.660 -0.006 0.000 0.334 139 W C 0.119 176.856 176.519 0.364 0.000 1.051 139 W CA -0.730 56.767 57.345 0.254 0.000 1.224 139 W CB 1.610 31.200 29.460 0.216 0.000 1.405 139 W HN 0.085 nan 8.180 nan 0.000 0.513 140 E N 3.137 123.683 120.200 0.576 0.000 2.212 140 E HA 0.284 4.631 4.350 -0.006 0.000 0.268 140 E C -1.430 175.366 176.600 0.326 0.000 0.902 140 E CA -0.793 55.832 56.400 0.375 0.000 0.779 140 E CB 1.671 31.494 29.700 0.206 0.000 1.172 140 E HN 0.401 nan 8.360 nan 0.000 0.409 141 L N 5.091 126.313 121.223 -0.001 0.000 2.261 141 L HA 0.165 4.501 4.340 -0.006 0.000 0.289 141 L C 0.382 177.133 176.870 -0.199 0.000 1.059 141 L CA 0.467 55.057 54.840 -0.417 0.000 0.816 141 L CB 0.851 42.406 42.059 -0.840 0.000 1.191 141 L HN 0.844 nan 8.230 nan 0.000 0.431 142 D N 4.167 124.493 120.400 -0.122 0.000 2.084 142 D HA 0.096 4.733 4.640 -0.006 0.000 0.196 142 D C 0.371 176.618 176.300 -0.090 0.000 0.985 142 D CA 1.545 55.514 54.000 -0.051 0.000 0.826 142 D CB 0.531 41.339 40.800 0.013 0.000 0.978 142 D HN 0.713 nan 8.370 nan 0.000 0.456 143 A N -1.062 121.676 122.820 -0.137 0.000 2.602 143 A HA 0.640 4.956 4.320 -0.006 0.000 0.290 143 A C -1.470 176.015 177.584 -0.165 0.000 1.114 143 A CA -0.609 51.356 52.037 -0.120 0.000 0.683 143 A CB 1.572 20.535 19.000 -0.061 0.000 1.281 143 A HN 0.083 nan 8.150 nan 0.000 0.416 144 E N 0.151 120.269 120.200 -0.137 0.000 2.349 144 E HA 0.526 4.872 4.350 -0.006 0.000 0.290 144 E C -1.162 175.356 176.600 -0.137 0.000 0.901 144 E CA -0.217 56.100 56.400 -0.139 0.000 0.800 144 E CB 1.565 31.167 29.700 -0.165 0.000 1.303 144 E HN 0.977 nan 8.360 nan 0.000 0.397 145 T N 0.872 115.331 114.554 -0.159 0.000 2.876 145 T HA 0.408 4.755 4.350 -0.006 0.000 0.289 145 T C -0.493 173.957 174.700 -0.416 0.000 1.014 145 T CA -0.971 60.959 62.100 -0.284 0.000 0.986 145 T CB 1.687 70.343 68.868 -0.353 0.000 1.021 145 T HN 0.251 nan 8.240 nan 0.000 0.458 146 D N 1.378 121.522 120.400 -0.428 0.000 2.256 146 D HA 0.364 5.000 4.640 -0.006 0.000 0.250 146 D C -0.166 175.749 176.300 -0.642 0.000 1.093 146 D CA 0.052 53.795 54.000 -0.428 0.000 0.882 146 D CB 0.737 41.384 40.800 -0.254 0.000 1.185 146 D HN 0.569 nan 8.370 nan 0.000 0.437 147 H N 0.645 119.435 119.070 -0.467 0.000 3.048 147 H HA 0.224 4.777 4.556 -0.006 0.000 0.296 147 H C -0.745 174.352 175.328 -0.386 0.000 1.508 147 H CA -0.614 55.137 56.048 -0.495 0.000 1.250 147 H CB 0.876 30.095 29.762 -0.904 0.000 1.896 147 H HN 0.292 nan 8.280 nan 0.000 0.604 148 E N -0.060 120.096 120.200 -0.073 0.000 2.152 148 E HA 0.360 4.707 4.350 -0.006 0.000 0.285 148 E C 0.748 177.401 176.600 0.088 0.000 1.043 148 E CA 0.881 57.282 56.400 0.002 0.000 0.839 148 E CB 0.022 29.754 29.700 0.053 0.000 1.069 148 E HN 0.849 nan 8.360 nan 0.000 0.399 149 G N 3.497 112.339 108.800 0.070 0.000 2.199 149 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.254 149 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.254 149 G C -0.126 174.906 174.900 0.220 0.000 0.982 149 G CA 0.359 45.550 45.100 0.151 0.000 0.632 149 G HN 0.694 nan 8.290 nan 0.000 0.529 150 F N -1.904 118.035 119.950 -0.018 0.000 2.817 150 F HA 0.786 5.310 4.527 -0.005 0.000 0.317 150 F C -0.711 175.093 175.800 0.007 0.000 1.168 150 F CA -0.698 57.275 58.000 -0.046 0.000 0.911 150 F CB 1.224 40.177 39.000 -0.078 0.000 1.337 150 F HN 0.610 nan 8.300 nan 0.000 0.464 151 T N 2.801 117.335 114.554 -0.033 0.000 2.937 151 T HA 0.502 4.849 4.350 -0.006 0.000 0.297 151 T C -1.812 172.964 174.700 0.127 0.000 0.991 151 T CA -0.662 61.361 62.100 -0.129 0.000 0.990 151 T CB 1.058 69.865 68.868 -0.102 0.000 0.991 151 T HN 1.002 nan 8.240 nan 0.000 0.440 152 L N 5.056 126.384 121.223 0.175 0.000 2.305 152 L HA 0.538 4.875 4.340 -0.006 0.000 0.281 152 L C -0.528 176.395 176.870 0.089 0.000 1.085 152 L CA -0.186 54.804 54.840 0.250 0.000 0.813 152 L CB 1.127 43.422 42.059 0.395 0.000 1.157 152 L HN 0.852 nan 8.230 nan 0.000 0.436 153 Q N 4.327 124.174 119.800 0.079 0.000 2.333 153 Q HA 0.405 4.742 4.340 -0.006 0.000 0.267 153 Q C -1.222 174.787 176.000 0.014 0.000 1.012 153 Q CA -0.579 55.216 55.803 -0.013 0.000 0.824 153 Q CB 2.482 31.235 28.738 0.026 0.000 1.290 153 Q HN 0.573 nan 8.270 nan 0.000 0.449 154 E N 2.041 122.197 120.200 -0.072 0.000 2.114 154 E HA 0.247 4.594 4.350 -0.006 0.000 0.266 154 E C -1.505 175.074 176.600 -0.035 0.000 0.896 154 E CA -0.329 56.078 56.400 0.012 0.000 0.750 154 E CB 0.954 30.671 29.700 0.029 0.000 1.121 154 E HN 0.345 nan 8.360 nan 0.000 0.413 155 W N 3.485 124.757 121.300 -0.047 0.000 2.329 155 W HA 0.394 5.051 4.660 -0.005 0.000 0.312 155 W C -0.172 176.454 176.519 0.178 0.000 1.054 155 W CA -0.716 56.635 57.345 0.009 0.000 1.245 155 W CB 0.948 30.281 29.460 -0.212 0.000 1.255 155 W HN 0.215 nan 8.180 nan 0.000 0.436 156 V N 4.898 125.084 119.914 0.453 0.000 2.743 156 V HA 0.517 4.634 4.120 -0.006 0.000 0.301 156 V C 0.445 176.826 176.094 0.478 0.000 1.057 156 V CA -1.033 61.503 62.300 0.394 0.000 1.006 156 V CB 1.286 33.230 31.823 0.202 0.000 1.024 156 V HN 0.593 nan 8.190 nan 0.000 0.473 157 R N 2.980 123.574 120.500 0.158 0.000 2.679 157 R HA 0.300 4.637 4.340 -0.006 0.000 0.269 157 R C 0.841 177.100 176.300 -0.069 0.000 1.076 157 R CA 0.493 56.432 56.100 -0.267 0.000 1.160 157 R CB 0.748 30.688 30.300 -0.600 0.000 1.054 157 R HN 1.030 nan 8.270 nan 0.000 0.507 158 S N 0.000 115.643 115.700 -0.095 0.000 2.498 158 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 158 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 158 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517