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 1q9s_1_A DATA FIRST_RESID 7 DATA SEQUENCE IMRHLPYFCR GQVVRGFGRG SKQLGIPTAN FPEQVVDNLP ADISTGIYYG DATA SEQUENCE WASVGSGDVH KMVVSIGWNP YYKNTKKSME THIMHTFKED FYGEILNVAI DATA SEQUENCE VGYLRPEKNF DSLESLISAI QGDIEEAKKR LELPEYLKIK EDNFFQVSK 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.136 176.117 0.032 0.000 1.063 7 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 7 I CB 0.000 nan 38.000 nan 0.000 1.214 8 M N 0.668 120.280 119.600 0.020 0.000 2.551 8 M HA 0.477 4.958 4.480 0.001 0.000 0.252 8 M C 1.066 177.381 176.300 0.025 0.000 1.219 8 M CA 0.034 55.376 55.300 0.071 0.000 0.978 8 M CB -1.111 nan 32.600 nan 0.000 1.533 8 M HN 0.446 nan 8.290 nan 0.000 0.474 9 R N 0.898 121.358 120.500 -0.067 0.000 3.457 9 R HA 0.043 4.384 4.340 0.001 0.000 0.218 9 R C -0.474 175.733 176.300 -0.153 0.000 1.833 9 R CA 0.148 56.190 56.100 -0.097 0.000 1.554 9 R CB -1.246 28.971 30.300 -0.137 0.000 1.143 9 R HN 0.727 nan 8.270 nan 0.000 0.557 10 H N 0.824 119.911 119.070 0.028 0.000 2.579 10 H HA 0.212 4.769 4.556 0.001 0.000 0.289 10 H C 0.687 176.048 175.328 0.056 0.000 1.270 10 H CA -0.298 55.779 56.048 0.048 0.000 1.060 10 H CB 0.034 29.825 29.762 0.047 0.000 1.554 10 H HN 0.051 nan 8.280 nan 0.000 0.515 11 L N 1.835 123.119 121.223 0.101 0.000 2.461 11 L HA 0.078 4.419 4.340 0.001 0.000 0.259 11 L C -1.305 175.611 176.870 0.078 0.000 1.248 11 L CA -1.451 53.421 54.840 0.053 0.000 0.823 11 L CB -0.266 41.787 42.059 -0.010 0.000 1.111 11 L HN 0.218 nan 8.230 nan 0.000 0.516 12 P HA 0.029 nan 4.420 nan 0.000 0.274 12 P C -1.586 175.556 177.300 -0.262 0.000 1.237 12 P CA -0.105 62.859 63.100 -0.227 0.000 0.793 12 P CB 0.675 32.128 31.700 -0.412 0.000 0.977 13 Y N 1.842 121.865 120.300 -0.461 0.000 2.341 13 Y HA 0.529 5.080 4.550 0.002 0.000 0.338 13 Y C -1.242 174.330 175.900 -0.546 0.000 0.965 13 Y CA -1.145 56.752 58.100 -0.338 0.000 1.108 13 Y CB 0.738 39.068 38.460 -0.216 0.000 1.180 13 Y HN 0.136 nan 8.280 nan 0.000 0.458 14 F N 4.849 124.165 119.950 -1.057 0.000 2.470 14 F HA 0.698 5.225 4.527 0.001 0.000 0.329 14 F C 0.026 175.137 175.800 -1.149 0.000 1.072 14 F CA -0.705 56.582 58.000 -1.187 0.000 0.989 14 F CB 1.425 39.410 39.000 -1.693 0.000 1.193 14 F HN 0.759 nan 8.300 nan 0.000 0.481 15 C N 0.533 119.564 119.300 -0.449 0.000 3.275 15 C HA 0.772 5.232 4.460 0.001 0.000 0.345 15 C C -1.382 173.665 174.990 0.095 0.000 1.257 15 C CA -1.545 57.373 59.018 -0.166 0.000 1.203 15 C CB 1.584 29.217 27.740 -0.179 0.000 1.492 15 C HN 0.976 nan 8.230 nan 0.000 0.484 16 R N 0.924 121.423 120.500 -0.002 0.000 2.803 16 R HA 0.880 5.221 4.340 0.001 0.000 0.276 16 R C -0.152 175.901 176.300 -0.413 0.000 0.978 16 R CA -0.240 55.835 56.100 -0.042 0.000 0.939 16 R CB 2.353 32.646 30.300 -0.012 0.000 1.179 16 R HN 1.362 nan 8.270 nan 0.000 0.472 17 G N 0.564 109.069 108.800 -0.492 0.000 2.733 17 G HA2 0.218 4.179 3.960 0.001 0.000 0.297 17 G HA3 0.218 4.179 3.960 0.001 0.000 0.297 17 G C -1.725 173.153 174.900 -0.038 0.000 1.422 17 G CA -0.632 44.015 45.100 -0.754 0.000 0.942 17 G HN 0.448 nan 8.290 nan 0.000 0.510 18 Q N 0.502 120.318 119.800 0.027 0.000 2.314 18 Q HA 0.448 4.788 4.340 0.001 0.000 0.258 18 Q C -0.208 175.942 176.000 0.249 0.000 0.954 18 Q CA -0.450 55.432 55.803 0.133 0.000 0.890 18 Q CB 1.279 30.062 28.738 0.075 0.000 1.210 18 Q HN 0.313 nan 8.270 nan 0.000 0.410 19 V N 5.848 125.905 119.914 0.239 0.000 2.439 19 V HA 0.189 4.310 4.120 0.001 0.000 0.271 19 V C 0.226 176.437 176.094 0.194 0.000 1.040 19 V CA -0.137 62.281 62.300 0.198 0.000 1.002 19 V CB 0.294 32.184 31.823 0.112 0.000 1.000 19 V HN 0.624 nan 8.190 nan 0.000 0.477 20 V N 3.995 124.023 119.914 0.191 0.000 3.158 20 V HA 0.720 4.840 4.120 0.001 0.000 0.315 20 V C 0.069 176.283 176.094 0.199 0.000 1.148 20 V CA -1.447 60.961 62.300 0.180 0.000 1.042 20 V CB 1.936 33.813 31.823 0.090 0.000 1.101 20 V HN 0.645 nan 8.190 nan 0.000 0.448 21 R N 1.049 121.578 120.500 0.048 0.000 2.537 21 R HA 0.484 4.825 4.340 0.001 0.000 0.280 21 R C 0.523 176.785 176.300 -0.063 0.000 1.058 21 R CA 0.783 56.860 56.100 -0.039 0.000 1.057 21 R CB 0.792 30.968 30.300 -0.208 0.000 0.973 21 R HN 1.143 nan 8.270 nan 0.000 0.438 22 G N 0.712 109.484 108.800 -0.047 0.000 2.940 22 G HA2 0.281 4.242 3.960 0.001 0.000 0.164 22 G HA3 0.281 4.242 3.960 0.001 0.000 0.164 22 G C 0.036 174.810 174.900 -0.210 0.000 1.326 22 G CA -0.468 44.556 45.100 -0.127 0.000 1.020 22 G HN 0.449 nan 8.290 nan 0.000 0.586 23 F N 0.894 120.812 119.950 -0.052 0.000 2.780 23 F HA 0.281 4.809 4.527 0.001 0.000 0.299 23 F C 2.017 177.779 175.800 -0.062 0.000 1.146 23 F CA 0.794 58.755 58.000 -0.065 0.000 1.428 23 F CB 0.323 39.258 39.000 -0.109 0.000 1.115 23 F HN 0.615 nan 8.300 nan 0.000 0.583 24 G N 0.973 109.829 108.800 0.092 0.000 2.256 24 G HA2 -0.314 3.647 3.960 0.001 0.000 0.272 24 G HA3 -0.314 3.647 3.960 0.001 0.000 0.272 24 G C 0.980 175.905 174.900 0.042 0.000 1.076 24 G CA 0.262 45.395 45.100 0.054 0.000 0.882 24 G HN 0.426 nan 8.290 nan 0.000 0.497 25 R N -0.933 119.574 120.500 0.013 0.000 2.257 25 R HA 0.224 4.565 4.340 0.001 0.000 0.195 25 R C 2.808 179.088 176.300 -0.032 0.000 0.921 25 R CA 0.667 56.739 56.100 -0.046 0.000 1.069 25 R CB -0.167 29.988 30.300 -0.242 0.000 1.115 25 R HN 0.373 nan 8.270 nan 0.000 0.571 26 G N 0.507 109.290 108.800 -0.029 0.000 2.511 26 G HA2 -0.317 3.644 3.960 0.001 0.000 0.216 26 G HA3 -0.317 3.644 3.960 0.001 0.000 0.216 26 G C 1.428 176.311 174.900 -0.029 0.000 1.218 26 G CA 1.209 46.290 45.100 -0.031 0.000 0.788 26 G HN 0.273 nan 8.290 nan 0.000 0.560 27 S N -0.238 115.453 115.700 -0.014 0.000 2.343 27 S HA -0.079 4.392 4.470 0.001 0.000 0.219 27 S C 2.316 176.914 174.600 -0.002 0.000 1.033 27 S CA 1.839 60.035 58.200 -0.008 0.000 1.014 27 S CB -0.360 62.844 63.200 0.007 0.000 0.915 27 S HN 0.366 nan 8.310 nan 0.000 0.435 28 K N 0.077 120.482 120.400 0.008 0.000 2.044 28 K HA -0.143 4.178 4.320 0.001 0.000 0.210 28 K C 2.396 179.007 176.600 0.019 0.000 1.049 28 K CA 1.823 58.120 56.287 0.016 0.000 0.927 28 K CB -0.136 32.378 32.500 0.024 0.000 0.713 28 K HN 0.490 nan 8.250 nan 0.000 0.443 29 Q N -0.956 118.858 119.800 0.024 0.000 2.324 29 Q HA 0.026 4.367 4.340 0.001 0.000 0.207 29 Q C 1.379 177.383 176.000 0.006 0.000 0.928 29 Q CA 0.366 56.192 55.803 0.039 0.000 0.890 29 Q CB 0.454 29.255 28.738 0.105 0.000 1.001 29 Q HN 0.108 nan 8.270 nan 0.000 0.517 30 L N -1.196 120.018 121.223 -0.015 0.000 2.590 30 L HA 0.291 4.632 4.340 0.001 0.000 0.227 30 L C 1.225 178.051 176.870 -0.074 0.000 1.099 30 L CA 1.059 55.864 54.840 -0.058 0.000 0.872 30 L CB -0.119 41.896 42.059 -0.073 0.000 1.088 30 L HN 0.320 nan 8.230 nan 0.000 0.479 31 G N 0.745 109.513 108.800 -0.053 0.000 2.168 31 G HA2 -0.299 3.662 3.960 0.001 0.000 0.257 31 G HA3 -0.299 3.662 3.960 0.001 0.000 0.257 31 G C 0.444 175.291 174.900 -0.088 0.000 0.997 31 G CA 0.551 45.620 45.100 -0.053 0.000 0.708 31 G HN 0.350 nan 8.290 nan 0.000 0.520 32 I N 1.852 122.346 120.570 -0.128 0.000 2.623 32 I HA 0.253 4.424 4.170 0.001 0.000 0.275 32 I C -2.077 173.944 176.117 -0.159 0.000 1.108 32 I CA -2.166 58.978 61.300 -0.261 0.000 1.120 32 I CB 1.863 39.635 38.000 -0.380 0.000 1.249 32 I HN -0.101 nan 8.210 nan 0.000 0.500 33 P HA 0.108 nan 4.420 nan 0.000 0.269 33 P C -0.364 177.005 177.300 0.116 0.000 1.209 33 P CA 0.220 63.340 63.100 0.033 0.000 0.776 33 P CB 0.999 32.718 31.700 0.032 0.000 0.876 34 T N -1.574 112.993 114.554 0.023 0.000 2.886 34 T HA 0.666 5.017 4.350 0.001 0.000 0.292 34 T C -0.378 174.273 174.700 -0.082 0.000 1.012 34 T CA -0.972 61.144 62.100 0.027 0.000 0.982 34 T CB 1.452 70.330 68.868 0.017 0.000 1.018 34 T HN 0.446 nan 8.240 nan 0.000 0.451 35 A N 3.355 126.113 122.820 -0.103 0.000 2.309 35 A HA 0.633 4.954 4.320 0.001 0.000 0.290 35 A C -0.092 177.376 177.584 -0.192 0.000 1.206 35 A CA -0.725 51.202 52.037 -0.184 0.000 0.850 35 A CB -0.315 18.663 19.000 -0.037 0.000 1.118 35 A HN 0.801 nan 8.150 nan 0.000 0.523 36 N N 1.290 119.917 118.700 -0.121 0.000 2.430 36 N HA 0.600 5.341 4.740 0.001 0.000 0.292 36 N C -0.868 174.676 175.510 0.056 0.000 1.051 36 N CA -0.255 52.748 53.050 -0.078 0.000 0.917 36 N CB 0.636 39.118 38.487 -0.009 0.000 1.164 36 N HN 0.445 nan 8.380 nan 0.000 0.484 37 F N 1.343 121.306 119.950 0.023 0.000 2.370 37 F HA 0.469 4.997 4.527 0.002 0.000 0.324 37 F C -1.515 174.290 175.800 0.009 0.000 1.116 37 F CA -2.382 55.632 58.000 0.025 0.000 1.123 37 F CB -0.030 38.986 39.000 0.027 0.000 1.238 37 F HN 0.320 nan 8.300 nan 0.000 0.536 38 P HA 0.088 nan 4.420 nan 0.000 0.272 38 P C 0.696 178.036 177.300 0.068 0.000 1.223 38 P CA -0.131 63.023 63.100 0.090 0.000 0.784 38 P CB 0.594 32.320 31.700 0.043 0.000 0.923 39 E N 1.309 121.532 120.200 0.038 0.000 2.171 39 E HA -0.320 4.031 4.350 0.001 0.000 0.197 39 E C 1.671 178.284 176.600 0.022 0.000 0.997 39 E CA 1.233 57.650 56.400 0.028 0.000 0.810 39 E CB 0.052 29.765 29.700 0.021 0.000 0.738 39 E HN 0.476 nan 8.360 nan 0.000 0.467 40 Q N -0.048 119.760 119.800 0.012 0.000 2.135 40 Q HA -0.167 4.174 4.340 0.001 0.000 0.204 40 Q C 2.105 178.100 176.000 -0.009 0.000 0.981 40 Q CA 1.673 57.476 55.803 0.001 0.000 0.856 40 Q CB 0.157 28.890 28.738 -0.008 0.000 0.902 40 Q HN 0.206 nan 8.270 nan 0.000 0.425 41 V N -0.306 119.594 119.914 -0.023 0.000 2.379 41 V HA -0.213 3.908 4.120 0.001 0.000 0.245 41 V C 2.261 178.363 176.094 0.014 0.000 1.044 41 V CA 1.383 63.651 62.300 -0.054 0.000 1.036 41 V CB -0.276 31.424 31.823 -0.204 0.000 0.664 41 V HN 0.262 nan 8.190 nan 0.000 0.453 42 V N 0.347 120.289 119.914 0.048 0.000 2.261 42 V HA -0.251 3.870 4.120 0.001 0.000 0.246 42 V C 2.173 178.266 176.094 -0.002 0.000 1.047 42 V CA 2.213 64.533 62.300 0.034 0.000 1.015 42 V CB -0.782 31.047 31.823 0.010 0.000 0.642 42 V HN 0.528 nan 8.190 nan 0.000 0.446 43 D N 0.020 120.421 120.400 0.003 0.000 2.310 43 D HA -0.101 4.540 4.640 0.001 0.000 0.212 43 D C 1.694 177.997 176.300 0.006 0.000 0.965 43 D CA 0.967 54.971 54.000 0.007 0.000 0.879 43 D CB -0.505 40.308 40.800 0.021 0.000 0.921 43 D HN 0.570 nan 8.370 nan 0.000 0.510 44 N N -0.271 118.433 118.700 0.006 0.000 2.336 44 N HA 0.094 4.835 4.740 0.001 0.000 0.189 44 N C 0.152 175.664 175.510 0.005 0.000 1.113 44 N CA -0.286 52.769 53.050 0.008 0.000 0.858 44 N CB 0.677 39.172 38.487 0.012 0.000 0.970 44 N HN 0.071 nan 8.380 nan 0.000 0.471 45 L N 1.911 123.124 121.223 -0.017 0.000 2.483 45 L HA 0.131 4.472 4.340 0.001 0.000 0.276 45 L C -1.905 174.882 176.870 -0.137 0.000 1.213 45 L CA -1.447 53.343 54.840 -0.084 0.000 0.843 45 L CB 0.072 42.065 42.059 -0.110 0.000 1.107 45 L HN -0.166 nan 8.230 nan 0.000 0.487 46 P HA -0.013 nan 4.420 nan 0.000 0.267 46 P C -0.019 177.191 177.300 -0.150 0.000 1.200 46 P CA 0.021 63.000 63.100 -0.202 0.000 0.772 46 P CB 0.858 32.367 31.700 -0.318 0.000 0.855 47 A N 3.612 126.385 122.820 -0.079 0.000 1.908 47 A HA -0.216 4.105 4.320 0.001 0.000 0.218 47 A C 1.705 179.260 177.584 -0.048 0.000 1.181 47 A CA 1.971 53.982 52.037 -0.043 0.000 0.627 47 A CB -1.268 17.722 19.000 -0.017 0.000 0.818 47 A HN 0.706 nan 8.150 nan 0.000 0.445 48 D N 0.222 120.586 120.400 -0.060 0.000 2.265 48 D HA -0.125 4.516 4.640 0.001 0.000 0.208 48 D C 0.595 176.855 176.300 -0.067 0.000 0.977 48 D CA 0.560 54.529 54.000 -0.052 0.000 0.871 48 D CB -0.543 40.235 40.800 -0.038 0.000 0.925 48 D HN 0.514 nan 8.370 nan 0.000 0.485 49 I N 2.009 122.511 120.570 -0.113 0.000 2.483 49 I HA -0.039 4.132 4.170 0.001 0.000 0.291 49 I C 0.634 176.752 176.117 0.001 0.000 1.112 49 I CA -0.130 61.110 61.300 -0.101 0.000 1.350 49 I CB 0.545 38.396 38.000 -0.248 0.000 1.419 49 I HN -0.170 nan 8.210 nan 0.000 0.523 50 S N 4.069 119.813 115.700 0.073 0.000 2.600 50 S HA 0.151 4.622 4.470 0.001 0.000 0.265 50 S C 0.563 175.296 174.600 0.221 0.000 1.325 50 S CA -0.725 57.529 58.200 0.089 0.000 1.002 50 S CB 0.883 64.058 63.200 -0.041 0.000 0.921 50 S HN 0.770 nan 8.310 nan 0.000 0.554 51 T N -0.527 114.149 114.554 0.202 0.000 2.913 51 T HA 0.644 4.995 4.350 0.001 0.000 0.297 51 T C 0.429 175.329 174.700 0.334 0.000 1.029 51 T CA 0.080 62.325 62.100 0.243 0.000 1.104 51 T CB 0.702 69.727 68.868 0.261 0.000 0.964 51 T HN 1.046 nan 8.240 nan 0.000 0.532 52 G N 1.426 110.444 108.800 0.364 0.000 2.356 52 G HA2 0.351 4.312 3.960 0.001 0.000 0.288 52 G HA3 0.351 4.312 3.960 0.001 0.000 0.288 52 G C -1.741 173.303 174.900 0.239 0.000 1.302 52 G CA -0.836 44.447 45.100 0.304 0.000 0.887 52 G HN 0.802 nan 8.290 nan 0.000 0.521 53 I N 0.806 121.341 120.570 -0.059 0.000 2.354 53 I HA 0.599 4.770 4.170 0.001 0.000 0.292 53 I C -0.626 175.399 176.117 -0.152 0.000 0.989 53 I CA -1.021 60.272 61.300 -0.012 0.000 1.188 53 I CB 0.476 38.438 38.000 -0.064 0.000 1.342 53 I HN 0.459 nan 8.210 nan 0.000 0.457 54 Y N 5.572 125.857 120.300 -0.024 0.000 2.659 54 Y HA 0.611 5.162 4.550 0.001 0.000 0.333 54 Y C -0.073 175.813 175.900 -0.023 0.000 1.064 54 Y CA -0.963 57.104 58.100 -0.054 0.000 1.141 54 Y CB 1.476 39.895 38.460 -0.069 0.000 1.316 54 Y HN 0.509 nan 8.280 nan 0.000 0.509 55 Y N -1.286 119.042 120.300 0.048 0.000 2.602 55 Y HA 1.012 5.564 4.550 0.002 0.000 0.342 55 Y C -0.067 175.724 175.900 -0.182 0.000 1.029 55 Y CA -1.335 56.708 58.100 -0.095 0.000 1.080 55 Y CB 1.763 40.126 38.460 -0.162 0.000 1.284 55 Y HN 0.779 nan 8.280 nan 0.000 0.485 56 G N -0.390 108.312 108.800 -0.163 0.000 2.335 56 G HA2 0.307 4.268 3.960 0.001 0.000 0.291 56 G HA3 0.307 4.268 3.960 0.001 0.000 0.291 56 G C -2.446 172.215 174.900 -0.398 0.000 1.261 56 G CA -1.391 43.494 45.100 -0.358 0.000 0.871 56 G HN 0.704 nan 8.290 nan 0.000 0.491 57 W N -0.024 121.322 121.300 0.078 0.000 2.647 57 W HA 0.805 5.465 4.660 0.001 0.000 0.353 57 W C 0.260 176.890 176.519 0.184 0.000 1.080 57 W CA 0.019 57.407 57.345 0.072 0.000 1.208 57 W CB 2.499 31.942 29.460 -0.029 0.000 1.396 57 W HN 1.061 nan 8.180 nan 0.000 0.573 58 A N 1.418 124.460 122.820 0.371 0.000 2.605 58 A HA 0.766 5.087 4.320 0.001 0.000 0.294 58 A C -1.002 176.706 177.584 0.206 0.000 1.062 58 A CA -0.711 51.546 52.037 0.366 0.000 0.682 58 A CB 1.280 20.440 19.000 0.267 0.000 1.278 58 A HN 0.764 nan 8.150 nan 0.000 0.410 59 S N -0.090 115.764 115.700 0.256 0.000 2.540 59 S HA 0.724 5.195 4.470 0.001 0.000 0.275 59 S C -1.062 173.583 174.600 0.075 0.000 1.123 59 S CA -0.686 57.575 58.200 0.101 0.000 0.907 59 S CB 1.449 64.702 63.200 0.088 0.000 1.081 59 S HN 1.345 nan 8.310 nan 0.000 0.476 60 V N 3.380 123.274 119.914 -0.033 0.000 2.350 60 V HA 0.703 4.824 4.120 0.001 0.000 0.276 60 V C 1.420 177.484 176.094 -0.051 0.000 1.028 60 V CA 0.753 62.969 62.300 -0.141 0.000 0.860 60 V CB -0.090 31.441 31.823 -0.486 0.000 0.990 60 V HN 1.629 nan 8.190 nan 0.000 0.453 61 G N 5.467 114.261 108.800 -0.011 0.000 2.591 61 G HA2 -0.300 3.661 3.960 0.001 0.000 0.298 61 G HA3 -0.300 3.661 3.960 0.001 0.000 0.298 61 G C 0.689 175.580 174.900 -0.016 0.000 1.195 61 G CA 0.442 45.539 45.100 -0.005 0.000 0.989 61 G HN 1.534 nan 8.290 nan 0.000 0.551 62 S N 0.930 116.619 115.700 -0.018 0.000 2.552 62 S HA 0.613 5.083 4.470 0.001 0.000 0.246 62 S C 0.958 175.538 174.600 -0.034 0.000 1.019 62 S CA 0.674 58.857 58.200 -0.029 0.000 1.045 62 S CB 0.417 63.600 63.200 -0.029 0.000 0.784 62 S HN 1.715 nan 8.310 nan 0.000 0.453 63 G N 0.596 109.375 108.800 -0.035 0.000 2.535 63 G HA2 0.410 4.371 3.960 0.001 0.000 0.282 63 G HA3 0.410 4.371 3.960 0.001 0.000 0.282 63 G C -0.588 174.235 174.900 -0.129 0.000 1.350 63 G CA -0.586 44.480 45.100 -0.056 0.000 1.039 63 G HN 0.314 nan 8.290 nan 0.000 0.509 64 D N -1.102 119.166 120.400 -0.220 0.000 2.354 64 D HA 0.296 4.937 4.640 0.001 0.000 0.247 64 D C 0.178 176.118 176.300 -0.601 0.000 1.138 64 D CA -0.060 53.706 54.000 -0.390 0.000 0.958 64 D CB 1.835 42.371 40.800 -0.440 0.000 1.144 64 D HN -0.025 nan 8.370 nan 0.000 0.458 65 V N 2.668 122.219 119.914 -0.604 0.000 2.498 65 V HA 0.148 4.269 4.120 0.001 0.000 0.279 65 V C 0.254 175.988 176.094 -0.599 0.000 1.048 65 V CA -0.117 61.831 62.300 -0.586 0.000 0.967 65 V CB 0.789 32.156 31.823 -0.760 0.000 0.988 65 V HN 0.444 nan 8.190 nan 0.000 0.473 66 H N 2.673 121.753 119.070 0.017 0.000 2.834 66 H HA 0.517 5.074 4.556 0.001 0.000 0.369 66 H C -0.414 175.087 175.328 0.288 0.000 1.174 66 H CA -1.007 55.118 56.048 0.128 0.000 1.165 66 H CB 1.761 31.517 29.762 -0.010 0.000 1.820 66 H HN 0.526 nan 8.280 nan 0.000 0.558 67 K N 0.895 121.505 120.400 0.351 0.000 2.219 67 K HA 0.333 4.654 4.320 0.001 0.000 0.258 67 K C -0.024 176.592 176.600 0.027 0.000 1.008 67 K CA -0.118 56.179 56.287 0.017 0.000 0.928 67 K CB 0.454 32.904 32.500 -0.083 0.000 0.983 67 K HN 0.444 nan 8.250 nan 0.000 0.484 68 M N -1.595 117.971 119.600 -0.056 0.000 2.833 68 M HA 0.409 4.890 4.480 0.001 0.000 0.270 68 M C -1.490 174.818 176.300 0.012 0.000 1.209 68 M CA -1.172 54.123 55.300 -0.008 0.000 0.826 68 M CB 1.026 33.648 32.600 0.036 0.000 1.657 68 M HN 0.246 nan 8.290 nan 0.000 0.492 69 V N -0.727 119.223 119.914 0.059 0.000 2.823 69 V HA 1.015 5.136 4.120 0.001 0.000 0.312 69 V C -1.214 174.935 176.094 0.091 0.000 1.072 69 V CA -0.844 61.513 62.300 0.095 0.000 0.937 69 V CB 1.508 33.399 31.823 0.114 0.000 1.013 69 V HN 1.381 nan 8.190 nan 0.000 0.430 70 V N 2.961 122.933 119.914 0.096 0.000 2.760 70 V HA 0.835 4.955 4.120 0.001 0.000 0.309 70 V C -0.104 176.059 176.094 0.115 0.000 1.077 70 V CA 0.442 62.782 62.300 0.066 0.000 0.910 70 V CB 2.475 34.304 31.823 0.010 0.000 1.008 70 V HN 1.572 nan 8.190 nan 0.000 0.424 71 S N 7.106 122.855 115.700 0.082 0.000 2.475 71 S HA 0.772 5.243 4.470 0.001 0.000 0.298 71 S C -0.687 173.960 174.600 0.078 0.000 1.119 71 S CA -0.651 57.615 58.200 0.112 0.000 1.085 71 S CB 1.333 64.590 63.200 0.096 0.000 1.028 71 S HN 0.695 nan 8.310 nan 0.000 0.489 72 I N 3.035 123.677 120.570 0.119 0.000 2.466 72 I HA 0.664 4.835 4.170 0.001 0.000 0.279 72 I C 0.598 176.717 176.117 0.004 0.000 1.033 72 I CA -0.202 61.119 61.300 0.036 0.000 1.123 72 I CB 0.986 39.011 38.000 0.041 0.000 1.237 72 I HN 1.072 nan 8.210 nan 0.000 0.460 73 G N 4.738 113.458 108.800 -0.134 0.000 2.399 73 G HA2 0.056 4.017 3.960 0.001 0.000 0.256 73 G HA3 0.056 4.017 3.960 0.001 0.000 0.256 73 G C -0.966 173.765 174.900 -0.282 0.000 1.236 73 G CA -0.545 44.429 45.100 -0.208 0.000 0.914 73 G HN 0.405 nan 8.290 nan 0.000 0.482 74 W N 1.348 122.719 121.300 0.119 0.000 3.127 74 W HA 0.233 4.893 4.660 0.001 0.000 0.344 74 W C 0.511 177.113 176.519 0.139 0.000 1.151 74 W CA 0.186 57.603 57.345 0.120 0.000 1.765 74 W CB -0.277 29.239 29.460 0.093 0.000 1.085 74 W HN 0.712 nan 8.180 nan 0.000 0.596 75 N N 0.306 119.199 118.700 0.322 0.000 2.608 75 N HA -0.206 4.535 4.740 0.001 0.000 0.273 75 N C -2.395 173.303 175.510 0.312 0.000 1.133 75 N CA -0.335 52.907 53.050 0.320 0.000 0.726 75 N CB -0.963 37.729 38.487 0.342 0.000 0.890 75 N HN -0.061 nan 8.380 nan 0.000 0.548 76 P HA -0.251 nan 4.420 nan 0.000 0.218 76 P C 1.070 178.441 177.300 0.117 0.000 1.150 76 P CA 1.204 64.396 63.100 0.152 0.000 0.841 76 P CB 0.049 31.806 31.700 0.094 0.000 0.784 77 Y N -1.577 118.745 120.300 0.037 0.000 2.200 77 Y HA -0.183 4.368 4.550 0.001 0.000 0.290 77 Y C 1.732 177.469 175.900 -0.272 0.000 1.137 77 Y CA 1.590 59.617 58.100 -0.122 0.000 1.163 77 Y CB -0.507 37.845 38.460 -0.179 0.000 0.988 77 Y HN -0.062 nan 8.280 nan 0.000 0.518 78 Y N -0.008 120.379 120.300 0.144 0.000 2.478 78 Y HA 0.190 4.740 4.550 0.001 0.000 0.261 78 Y C 0.552 176.417 175.900 -0.058 0.000 1.127 78 Y CA 0.021 58.117 58.100 -0.006 0.000 1.288 78 Y CB 0.031 38.480 38.460 -0.017 0.000 1.084 78 Y HN -0.142 nan 8.280 nan 0.000 0.530 79 K N 1.425 121.899 120.400 0.123 0.000 3.244 79 K HA -0.192 4.129 4.320 0.001 0.000 0.270 79 K C -1.021 175.652 176.600 0.121 0.000 1.016 79 K CA 0.093 56.434 56.287 0.090 0.000 0.754 79 K CB -1.553 30.951 32.500 0.008 0.000 1.326 79 K HN 0.278 nan 8.250 nan 0.000 0.465 80 N N 0.424 119.244 118.700 0.201 0.000 2.508 80 N HA 0.040 4.781 4.740 0.001 0.000 0.264 80 N C 1.266 176.985 175.510 0.348 0.000 1.216 80 N CA 0.132 53.325 53.050 0.238 0.000 0.943 80 N CB 0.879 39.542 38.487 0.294 0.000 1.113 80 N HN 0.115 nan 8.380 nan 0.000 0.447 81 T N 1.102 115.841 114.554 0.308 0.000 2.851 81 T HA -0.002 4.349 4.350 0.001 0.000 0.262 81 T C 0.509 175.481 174.700 0.454 0.000 1.043 81 T CA 1.045 63.318 62.100 0.289 0.000 1.140 81 T CB 0.163 69.150 68.868 0.199 0.000 0.872 81 T HN 0.332 nan 8.240 nan 0.000 0.446 82 K N 2.120 122.754 120.400 0.390 0.000 2.156 82 K HA 0.372 4.693 4.320 0.001 0.000 0.271 82 K C -0.285 176.355 176.600 0.068 0.000 0.995 82 K CA -0.531 55.934 56.287 0.298 0.000 0.890 82 K CB 1.642 34.243 32.500 0.170 0.000 1.073 82 K HN 0.057 nan 8.250 nan 0.000 0.454 83 K N 1.701 121.931 120.400 -0.283 0.000 2.436 83 K HA 0.012 4.333 4.320 0.001 0.000 0.275 83 K C -0.384 176.000 176.600 -0.360 0.000 0.999 83 K CA 0.134 55.857 56.287 -0.941 0.000 0.980 83 K CB 0.480 32.304 32.500 -1.127 0.000 0.919 83 K HN 0.709 nan 8.250 nan 0.000 0.484 84 S N 3.480 119.008 115.700 -0.287 0.000 2.671 84 S HA 0.600 5.070 4.470 0.001 0.000 0.299 84 S C -0.766 173.787 174.600 -0.078 0.000 1.116 84 S CA -1.163 56.977 58.200 -0.100 0.000 0.912 84 S CB 1.387 64.583 63.200 -0.007 0.000 1.130 84 S HN 0.712 nan 8.310 nan 0.000 0.501 85 M N 1.569 121.157 119.600 -0.020 0.000 2.106 85 M HA 0.460 4.941 4.480 0.001 0.000 0.288 85 M C -1.916 174.312 176.300 -0.120 0.000 0.941 85 M CA -0.060 55.223 55.300 -0.028 0.000 0.934 85 M CB 1.372 34.025 32.600 0.089 0.000 1.551 85 M HN 0.853 nan 8.290 nan 0.000 0.437 86 E N 3.146 123.282 120.200 -0.107 0.000 2.218 86 E HA 0.417 4.768 4.350 0.001 0.000 0.263 86 E C -1.188 175.353 176.600 -0.098 0.000 0.879 86 E CA -0.810 55.520 56.400 -0.117 0.000 0.762 86 E CB 2.330 32.011 29.700 -0.030 0.000 1.166 86 E HN 0.465 nan 8.360 nan 0.000 0.415 87 T N 1.822 116.288 114.554 -0.146 0.000 2.771 87 T HA 0.215 4.566 4.350 0.001 0.000 0.281 87 T C -0.967 173.759 174.700 0.043 0.000 0.982 87 T CA -0.556 61.506 62.100 -0.062 0.000 0.978 87 T CB 0.454 69.248 68.868 -0.124 0.000 0.930 87 T HN 0.372 nan 8.240 nan 0.000 0.447 88 H N 3.475 122.556 119.070 0.019 0.000 2.541 88 H HA 0.532 5.089 4.556 0.001 0.000 0.316 88 H C -0.627 174.763 175.328 0.103 0.000 1.043 88 H CA -0.970 55.111 56.048 0.055 0.000 1.232 88 H CB 0.158 29.941 29.762 0.035 0.000 1.406 88 H HN 0.511 nan 8.280 nan 0.000 0.469 89 I N 5.454 125.785 120.570 -0.398 0.000 2.342 89 I HA 0.121 4.292 4.170 0.001 0.000 0.291 89 I C 0.023 175.950 176.117 -0.316 0.000 1.010 89 I CA -0.725 60.477 61.300 -0.164 0.000 1.308 89 I CB 1.036 39.155 38.000 0.199 0.000 1.400 89 I HN 0.565 nan 8.210 nan 0.000 0.488 90 M N 6.782 126.299 119.600 -0.140 0.000 3.237 90 M HA 0.203 4.684 4.480 0.001 0.000 0.266 90 M C -0.507 175.779 176.300 -0.024 0.000 1.456 90 M CA 0.619 55.880 55.300 -0.065 0.000 1.593 90 M CB -1.062 31.539 32.600 0.002 0.000 1.129 90 M HN 0.437 nan 8.290 nan 0.000 0.547 91 H N -1.239 117.720 119.070 -0.185 0.000 3.094 91 H HA 0.438 4.995 4.556 0.001 0.000 0.346 91 H C -1.234 173.927 175.328 -0.278 0.000 1.238 91 H CA -0.621 55.182 56.048 -0.407 0.000 1.209 91 H CB 1.332 30.563 29.762 -0.886 0.000 1.911 91 H HN 0.260 nan 8.280 nan 0.000 0.540 92 T N 5.024 118.987 114.554 -0.985 0.000 2.733 92 T HA 0.360 4.711 4.350 0.001 0.000 0.294 92 T C -0.731 173.659 174.700 -0.517 0.000 0.956 92 T CA -0.238 61.576 62.100 -0.477 0.000 0.987 92 T CB -0.341 68.327 68.868 -0.335 0.000 0.920 92 T HN 0.218 nan 8.240 nan 0.000 0.470 93 F N 2.228 122.163 119.950 -0.025 0.000 2.432 93 F HA 0.397 4.925 4.527 0.002 0.000 0.329 93 F C 1.684 177.524 175.800 0.067 0.000 1.076 93 F CA -1.216 56.844 58.000 0.100 0.000 1.018 93 F CB 1.475 40.615 39.000 0.233 0.000 1.201 93 F HN 0.472 nan 8.300 nan 0.000 0.489 94 K N 0.089 120.640 120.400 0.252 0.000 2.137 94 K HA 0.157 4.478 4.320 0.001 0.000 0.202 94 K C -0.234 176.467 176.600 0.169 0.000 1.052 94 K CA 0.958 57.339 56.287 0.156 0.000 0.961 94 K CB 0.164 32.731 32.500 0.112 0.000 0.741 94 K HN 0.632 nan 8.250 nan 0.000 0.452 95 E N 0.757 121.088 120.200 0.219 0.000 2.359 95 E HA 0.216 4.566 4.350 0.001 0.000 0.266 95 E C -1.301 175.407 176.600 0.180 0.000 0.920 95 E CA -1.054 55.448 56.400 0.169 0.000 0.788 95 E CB 1.635 31.421 29.700 0.143 0.000 1.279 95 E HN 0.056 nan 8.360 nan 0.000 0.438 96 D N 0.664 121.110 120.400 0.077 0.000 2.362 96 D HA 0.087 4.728 4.640 0.001 0.000 0.242 96 D C -0.105 176.174 176.300 -0.036 0.000 1.132 96 D CA 0.298 54.236 54.000 -0.103 0.000 0.907 96 D CB 0.409 41.157 40.800 -0.087 0.000 1.195 96 D HN 0.351 nan 8.370 nan 0.000 0.429 97 F N -0.870 118.913 119.950 -0.278 0.000 2.881 97 F HA 0.317 4.844 4.527 0.001 0.000 0.343 97 F C -0.390 175.315 175.800 -0.158 0.000 1.233 97 F CA -1.239 56.646 58.000 -0.192 0.000 1.262 97 F CB -0.876 37.980 39.000 -0.239 0.000 0.980 97 F HN 0.019 nan 8.300 nan 0.000 0.506 98 Y N 1.636 121.873 120.300 -0.105 0.000 2.712 98 Y HA 0.372 4.923 4.550 0.001 0.000 0.333 98 Y C 1.598 177.510 175.900 0.019 0.000 1.225 98 Y CA 1.125 59.183 58.100 -0.070 0.000 1.499 98 Y CB 0.630 39.039 38.460 -0.084 0.000 1.288 98 Y HN 0.605 nan 8.280 nan 0.000 0.575 99 G N 1.201 110.120 108.800 0.199 0.000 2.241 99 G HA2 -0.225 3.736 3.960 0.001 0.000 0.244 99 G HA3 -0.225 3.736 3.960 0.001 0.000 0.244 99 G C 0.122 175.096 174.900 0.124 0.000 0.998 99 G CA -0.053 45.130 45.100 0.139 0.000 0.621 99 G HN 0.498 nan 8.290 nan 0.000 0.519 100 E N 0.602 120.893 120.200 0.153 0.000 2.345 100 E HA 0.469 4.820 4.350 0.001 0.000 0.259 100 E C 0.323 177.010 176.600 0.145 0.000 1.117 100 E CA -0.572 55.911 56.400 0.139 0.000 0.913 100 E CB 1.067 30.864 29.700 0.162 0.000 1.057 100 E HN 0.175 nan 8.360 nan 0.000 0.432 101 I N 2.211 122.842 120.570 0.101 0.000 2.325 101 I HA 0.097 4.268 4.170 0.001 0.000 0.291 101 I C 0.167 176.367 176.117 0.138 0.000 1.019 101 I CA -0.835 60.526 61.300 0.102 0.000 1.302 101 I CB 0.112 38.134 38.000 0.037 0.000 1.401 101 I HN 0.314 nan 8.210 nan 0.000 0.485 102 L N 8.757 130.131 121.223 0.252 0.000 2.265 102 L HA 0.397 4.738 4.340 0.001 0.000 0.288 102 L C -0.112 176.963 176.870 0.341 0.000 1.058 102 L CA 0.096 55.122 54.840 0.311 0.000 0.809 102 L CB 0.214 42.545 42.059 0.453 0.000 1.179 102 L HN 0.429 nan 8.230 nan 0.000 0.429 103 N N 4.849 123.725 118.700 0.294 0.000 2.426 103 N HA 0.437 5.178 4.740 0.001 0.000 0.275 103 N C -1.108 174.740 175.510 0.564 0.000 1.019 103 N CA -0.298 52.963 53.050 0.351 0.000 0.941 103 N CB 2.261 40.848 38.487 0.167 0.000 1.123 103 N HN 0.362 nan 8.380 nan 0.000 0.486 104 V N 0.703 120.943 119.914 0.545 0.000 2.876 104 V HA 0.759 4.880 4.120 0.001 0.000 0.312 104 V C -0.746 175.437 176.094 0.149 0.000 1.085 104 V CA -0.862 61.695 62.300 0.428 0.000 0.945 104 V CB 2.025 34.068 31.823 0.366 0.000 1.017 104 V HN 0.774 nan 8.190 nan 0.000 0.428 105 A N 5.286 128.205 122.820 0.165 0.000 2.410 105 A HA 0.765 5.086 4.320 0.001 0.000 0.289 105 A C -0.824 176.655 177.584 -0.175 0.000 1.200 105 A CA -0.388 51.490 52.037 -0.264 0.000 0.751 105 A CB 0.526 19.492 19.000 -0.056 0.000 1.161 105 A HN 0.730 nan 8.150 nan 0.000 0.459 106 I N 3.622 124.033 120.570 -0.266 0.000 2.337 106 I HA 0.179 4.350 4.170 0.001 0.000 0.291 106 I C 1.272 177.224 176.117 -0.274 0.000 1.046 106 I CA -0.075 61.092 61.300 -0.220 0.000 1.324 106 I CB 1.640 39.507 38.000 -0.222 0.000 1.409 106 I HN 0.564 nan 8.210 nan 0.000 0.494 107 V N 4.108 123.800 119.914 -0.369 0.000 3.570 107 V HA 0.565 4.686 4.120 0.001 0.000 0.257 107 V C 0.549 176.276 176.094 -0.611 0.000 1.272 107 V CA 0.629 62.664 62.300 -0.441 0.000 1.079 107 V CB 0.572 32.118 31.823 -0.462 0.000 0.829 107 V HN 0.731 nan 8.190 nan 0.000 0.454 108 G N -0.944 107.306 108.800 -0.916 0.000 2.718 108 G HA2 0.488 4.449 3.960 0.001 0.000 0.295 108 G HA3 0.488 4.449 3.960 0.001 0.000 0.295 108 G C -2.364 172.256 174.900 -0.467 0.000 1.421 108 G CA -0.690 43.877 45.100 -0.889 0.000 0.902 108 G HN 0.211 nan 8.290 nan 0.000 0.501 109 Y N 1.495 121.635 120.300 -0.266 0.000 2.320 109 Y HA 0.603 5.154 4.550 0.002 0.000 0.334 109 Y C 0.705 176.549 175.900 -0.093 0.000 1.055 109 Y CA -0.724 57.155 58.100 -0.368 0.000 1.143 109 Y CB 1.385 39.609 38.460 -0.393 0.000 1.193 109 Y HN 0.328 nan 8.280 nan 0.000 0.477 110 L N 4.802 125.681 121.223 -0.574 0.000 2.356 110 L HA 0.340 4.681 4.340 0.001 0.000 0.193 110 L C 0.245 176.748 176.870 -0.612 0.000 1.087 110 L CA 0.267 54.892 54.840 -0.359 0.000 0.817 110 L CB 0.149 42.108 42.059 -0.166 0.000 1.035 110 L HN 0.658 nan 8.230 nan 0.000 0.482 111 R N -0.927 118.988 120.500 -0.976 0.000 2.752 111 R HA 0.428 4.769 4.340 0.001 0.000 0.277 111 R C -3.117 172.860 176.300 -0.540 0.000 1.024 111 R CA -1.404 54.313 56.100 -0.638 0.000 0.866 111 R CB 0.952 31.110 30.300 -0.237 0.000 1.278 111 R HN -0.300 nan 8.270 nan 0.000 0.473 112 P HA 0.195 nan 4.420 nan 0.000 0.283 112 P C -0.955 176.374 177.300 0.047 0.000 1.278 112 P CA -0.481 62.665 63.100 0.077 0.000 0.834 112 P CB 0.849 32.643 31.700 0.156 0.000 1.150 113 E N 0.611 120.876 120.200 0.107 0.000 2.415 113 E HA 0.107 4.458 4.350 0.001 0.000 0.262 113 E C -0.048 176.586 176.600 0.058 0.000 1.038 113 E CA 0.440 56.913 56.400 0.123 0.000 0.921 113 E CB 0.368 30.174 29.700 0.177 0.000 0.950 113 E HN 0.328 nan 8.360 nan 0.000 0.438 114 K N 1.295 121.708 120.400 0.023 0.000 2.495 114 K HA 0.324 4.645 4.320 0.001 0.000 0.268 114 K C -0.697 175.738 176.600 -0.274 0.000 1.008 114 K CA -0.966 55.196 56.287 -0.209 0.000 0.882 114 K CB 1.360 33.549 32.500 -0.519 0.000 1.443 114 K HN 0.241 nan 8.250 nan 0.000 0.447 115 N N 0.413 118.885 118.700 -0.381 0.000 2.472 115 N HA 0.548 5.289 4.740 0.001 0.000 0.289 115 N C -1.465 173.713 175.510 -0.553 0.000 1.156 115 N CA -0.259 52.658 53.050 -0.222 0.000 0.940 115 N CB 0.624 39.043 38.487 -0.112 0.000 1.200 115 N HN 0.355 nan 8.380 nan 0.000 0.511 116 F N -0.907 119.148 119.950 0.176 0.000 2.629 116 F HA 0.216 4.744 4.527 0.002 0.000 0.316 116 F C 0.917 176.814 175.800 0.161 0.000 1.081 116 F CA -0.733 57.346 58.000 0.130 0.000 0.954 116 F CB 1.432 40.467 39.000 0.059 0.000 1.337 116 F HN 0.462 nan 8.300 nan 0.000 0.474 117 D N -1.069 119.505 120.400 0.290 0.000 2.348 117 D HA 0.145 4.786 4.640 0.001 0.000 0.211 117 D C 0.044 176.467 176.300 0.206 0.000 0.998 117 D CA 0.518 54.624 54.000 0.178 0.000 0.873 117 D CB 0.122 40.984 40.800 0.103 0.000 0.925 117 D HN 0.375 nan 8.370 nan 0.000 0.524 118 S N -1.753 114.103 115.700 0.260 0.000 2.587 118 S HA 0.291 4.762 4.470 0.001 0.000 0.269 118 S C 0.406 175.000 174.600 -0.011 0.000 1.154 118 S CA -0.954 57.349 58.200 0.171 0.000 0.824 118 S CB 0.525 63.767 63.200 0.071 0.000 1.118 118 S HN -0.028 nan 8.310 nan 0.000 0.462 119 L N 1.019 122.205 121.223 -0.061 0.000 2.127 119 L HA -0.092 4.249 4.340 0.001 0.000 0.211 119 L C 2.831 179.556 176.870 -0.243 0.000 1.089 119 L CA 2.134 56.819 54.840 -0.259 0.000 0.757 119 L CB -0.485 41.510 42.059 -0.107 0.000 0.899 119 L HN 0.994 nan 8.230 nan 0.000 0.434 120 E N 0.037 120.154 120.200 -0.138 0.000 2.031 120 E HA -0.211 4.140 4.350 0.001 0.000 0.193 120 E C 2.170 178.655 176.600 -0.191 0.000 0.994 120 E CA 1.731 58.052 56.400 -0.131 0.000 0.800 120 E CB 0.109 29.768 29.700 -0.068 0.000 0.752 120 E HN 0.371 nan 8.360 nan 0.000 0.447 121 S N 0.963 116.560 115.700 -0.171 0.000 2.370 121 S HA -0.186 4.285 4.470 0.001 0.000 0.226 121 S C 1.894 176.102 174.600 -0.654 0.000 1.033 121 S CA 1.200 59.272 58.200 -0.215 0.000 1.011 121 S CB -0.371 62.851 63.200 0.036 0.000 0.852 121 S HN 0.314 nan 8.310 nan 0.000 0.457 122 L N 1.935 122.623 121.223 -0.891 0.000 2.027 122 L HA 0.035 4.376 4.340 0.001 0.000 0.206 122 L C 1.960 178.422 176.870 -0.680 0.000 1.074 122 L CA 1.548 55.627 54.840 -1.267 0.000 0.745 122 L CB -0.563 40.935 42.059 -0.935 0.000 0.898 122 L HN 0.259 nan 8.230 nan 0.000 0.433 123 I N -0.765 119.542 120.570 -0.439 0.000 2.163 123 I HA -0.348 3.823 4.170 0.001 0.000 0.243 123 I C 2.721 178.687 176.117 -0.251 0.000 1.085 123 I CA 1.706 62.837 61.300 -0.282 0.000 1.347 123 I CB -0.585 37.294 38.000 -0.201 0.000 1.044 123 I HN 0.472 nan 8.210 nan 0.000 0.408 124 S N 0.686 116.233 115.700 -0.255 0.000 2.382 124 S HA -0.184 4.287 4.470 0.001 0.000 0.228 124 S C 2.183 176.672 174.600 -0.185 0.000 1.027 124 S CA 1.405 59.494 58.200 -0.185 0.000 0.991 124 S CB -0.194 62.917 63.200 -0.149 0.000 0.823 124 S HN 0.458 nan 8.310 nan 0.000 0.469 125 A N 1.422 124.068 122.820 -0.290 0.000 1.898 125 A HA 0.090 4.410 4.320 0.001 0.000 0.216 125 A C 2.179 179.684 177.584 -0.132 0.000 1.181 125 A CA 1.401 53.328 52.037 -0.183 0.000 0.620 125 A CB -0.780 18.087 19.000 -0.220 0.000 0.819 125 A HN 0.626 nan 8.150 nan 0.000 0.442 126 I N -0.897 119.562 120.570 -0.184 0.000 2.226 126 I HA -0.280 3.891 4.170 0.001 0.000 0.245 126 I C 2.758 178.821 176.117 -0.090 0.000 1.100 126 I CA 1.664 62.895 61.300 -0.116 0.000 1.374 126 I CB -0.275 37.640 38.000 -0.142 0.000 1.057 126 I HN 0.331 nan 8.210 nan 0.000 0.413 127 Q N 1.119 120.853 119.800 -0.110 0.000 2.096 127 Q HA -0.147 4.194 4.340 0.001 0.000 0.204 127 Q C 2.141 178.107 176.000 -0.057 0.000 0.982 127 Q CA 2.049 57.804 55.803 -0.079 0.000 0.850 127 Q CB -0.781 27.905 28.738 -0.086 0.000 0.901 127 Q HN 0.515 nan 8.270 nan 0.000 0.422 128 G N 0.200 108.962 108.800 -0.063 0.000 2.418 128 G HA2 -0.258 3.703 3.960 0.001 0.000 0.217 128 G HA3 -0.258 3.703 3.960 0.001 0.000 0.217 128 G C 1.027 175.900 174.900 -0.045 0.000 1.158 128 G CA 1.019 46.090 45.100 -0.048 0.000 0.771 128 G HN 0.374 nan 8.290 nan 0.000 0.545 129 D N 0.778 121.155 120.400 -0.040 0.000 2.117 129 D HA -0.085 4.556 4.640 0.001 0.000 0.197 129 D C 2.543 178.825 176.300 -0.030 0.000 0.987 129 D CA 0.522 54.502 54.000 -0.033 0.000 0.829 129 D CB -0.194 40.599 40.800 -0.012 0.000 0.961 129 D HN 0.384 nan 8.370 nan 0.000 0.460 130 I N 1.368 121.931 120.570 -0.010 0.000 2.163 130 I HA -0.249 3.922 4.170 0.001 0.000 0.243 130 I C 2.360 178.459 176.117 -0.030 0.000 1.085 130 I CA 1.103 62.408 61.300 0.009 0.000 1.347 130 I CB -0.140 37.888 38.000 0.046 0.000 1.044 130 I HN -0.100 nan 8.210 nan 0.000 0.408 131 E N 0.532 120.709 120.200 -0.039 0.000 2.028 131 E HA -0.258 4.093 4.350 0.001 0.000 0.191 131 E C 1.974 178.525 176.600 -0.082 0.000 0.988 131 E CA 1.235 57.605 56.400 -0.049 0.000 0.799 131 E CB -0.487 29.188 29.700 -0.042 0.000 0.755 131 E HN 0.386 nan 8.360 nan 0.000 0.447 132 E N 1.261 121.404 120.200 -0.094 0.000 2.097 132 E HA -0.163 4.188 4.350 0.001 0.000 0.196 132 E C 1.880 178.337 176.600 -0.238 0.000 1.000 132 E CA 1.609 57.926 56.400 -0.138 0.000 0.804 132 E CB -0.381 29.244 29.700 -0.124 0.000 0.740 132 E HN 0.198 nan 8.360 nan 0.000 0.454 133 A N 0.711 123.389 122.820 -0.238 0.000 1.877 133 A HA -0.233 4.087 4.320 0.001 0.000 0.216 133 A C 2.148 179.567 177.584 -0.274 0.000 1.186 133 A CA 1.963 53.792 52.037 -0.346 0.000 0.620 133 A CB -0.561 18.356 19.000 -0.138 0.000 0.822 133 A HN 0.248 nan 8.150 nan 0.000 0.443 134 K N -0.298 120.012 120.400 -0.149 0.000 2.113 134 K HA -0.206 4.115 4.320 0.001 0.000 0.208 134 K C 2.116 178.664 176.600 -0.087 0.000 1.047 134 K CA 1.972 58.203 56.287 -0.093 0.000 0.928 134 K CB -0.148 32.323 32.500 -0.048 0.000 0.716 134 K HN 0.499 nan 8.250 nan 0.000 0.446 135 K N 0.031 120.366 120.400 -0.109 0.000 2.005 135 K HA -0.042 4.279 4.320 0.001 0.000 0.206 135 K C 2.160 178.711 176.600 -0.082 0.000 1.044 135 K CA 0.945 57.185 56.287 -0.078 0.000 0.942 135 K CB -0.075 32.380 32.500 -0.076 0.000 0.727 135 K HN 0.059 nan 8.250 nan 0.000 0.439 136 R N 1.022 121.410 120.500 -0.187 0.000 2.105 136 R HA -0.081 4.260 4.340 0.001 0.000 0.239 136 R C 2.251 178.588 176.300 0.062 0.000 1.135 136 R CA 1.040 57.056 56.100 -0.140 0.000 0.967 136 R CB -0.475 29.544 30.300 -0.467 0.000 0.861 136 R HN 0.168 nan 8.270 nan 0.000 0.442 137 L N 1.106 122.279 121.223 -0.083 0.000 2.450 137 L HA -0.123 4.218 4.340 0.001 0.000 0.224 137 L C 1.913 178.936 176.870 0.256 0.000 1.149 137 L CA 0.754 55.622 54.840 0.047 0.000 0.816 137 L CB -0.195 41.645 42.059 -0.364 0.000 0.932 137 L HN 0.156 nan 8.230 nan 0.000 0.449 138 E N 0.101 120.402 120.200 0.169 0.000 2.358 138 E HA -0.059 4.291 4.350 0.001 0.000 0.195 138 E C 0.866 177.562 176.600 0.160 0.000 1.010 138 E CA 0.027 56.532 56.400 0.174 0.000 0.856 138 E CB -0.008 29.748 29.700 0.093 0.000 0.795 138 E HN 0.302 nan 8.360 nan 0.000 0.504 139 L N 3.752 125.058 121.223 0.139 0.000 2.628 139 L HA -0.032 4.309 4.340 0.001 0.000 0.274 139 L C -1.410 175.486 176.870 0.043 0.000 1.209 139 L CA -0.569 54.273 54.840 0.003 0.000 0.930 139 L CB 0.497 42.416 42.059 -0.233 0.000 1.183 139 L HN -0.162 nan 8.230 nan 0.000 0.492 140 P HA -0.276 nan 4.420 nan 0.000 0.217 140 P C 1.054 178.392 177.300 0.063 0.000 1.151 140 P CA 1.649 64.783 63.100 0.057 0.000 0.849 140 P CB 0.123 31.839 31.700 0.027 0.000 0.787 141 E N -1.124 119.060 120.200 -0.027 0.000 2.118 141 E HA -0.216 4.135 4.350 0.001 0.000 0.195 141 E C 1.839 178.546 176.600 0.178 0.000 0.992 141 E CA 1.101 57.500 56.400 -0.001 0.000 0.804 141 E CB -0.271 29.350 29.700 -0.131 0.000 0.741 141 E HN 0.216 nan 8.360 nan 0.000 0.458 142 Y N 0.091 120.534 120.300 0.238 0.000 2.286 142 Y HA -0.030 4.521 4.550 0.002 0.000 0.293 142 Y C 2.174 178.379 175.900 0.507 0.000 1.124 142 Y CA 0.463 58.790 58.100 0.379 0.000 1.178 142 Y CB -0.581 38.112 38.460 0.387 0.000 1.010 142 Y HN 0.042 nan 8.280 nan 0.000 0.536 143 L N 0.661 122.208 121.223 0.540 0.000 2.127 143 L HA -0.263 4.078 4.340 0.001 0.000 0.211 143 L C 2.483 179.365 176.870 0.021 0.000 1.089 143 L CA 1.874 56.887 54.840 0.289 0.000 0.757 143 L CB -0.601 41.571 42.059 0.189 0.000 0.899 143 L HN 0.240 nan 8.230 nan 0.000 0.434 144 K N 0.848 121.314 120.400 0.110 0.000 2.063 144 K HA -0.208 4.113 4.320 0.001 0.000 0.208 144 K C 1.962 178.593 176.600 0.053 0.000 1.048 144 K CA 1.789 58.111 56.287 0.057 0.000 0.928 144 K CB -0.627 31.930 32.500 0.096 0.000 0.713 144 K HN 0.229 nan 8.250 nan 0.000 0.442 145 I N 2.130 122.802 120.570 0.170 0.000 2.236 145 I HA -0.313 3.858 4.170 0.001 0.000 0.249 145 I C 2.749 178.909 176.117 0.072 0.000 1.102 145 I CA 1.736 63.189 61.300 0.254 0.000 1.365 145 I CB -0.431 37.845 38.000 0.461 0.000 1.051 145 I HN 0.332 nan 8.210 nan 0.000 0.420 146 K N 1.258 121.361 120.400 -0.494 0.000 2.360 146 K HA -0.201 4.120 4.320 0.001 0.000 0.201 146 K C 1.466 177.860 176.600 -0.342 0.000 1.046 146 K CA 1.495 57.267 56.287 -0.859 0.000 0.940 146 K CB 0.039 31.646 32.500 -1.489 0.000 0.748 146 K HN 0.444 nan 8.250 nan 0.000 0.465 147 E N 0.601 120.727 120.200 -0.124 0.000 2.472 147 E HA -0.021 4.329 4.350 0.001 0.000 0.196 147 E C -0.164 176.485 176.600 0.082 0.000 1.033 147 E CA -0.306 56.074 56.400 -0.034 0.000 0.886 147 E CB 0.223 29.897 29.700 -0.044 0.000 0.944 147 E HN 0.290 nan 8.360 nan 0.000 0.492 148 D N 1.145 121.658 120.400 0.190 0.000 2.515 148 D HA -0.134 4.507 4.640 0.001 0.000 0.232 148 D C 0.884 177.258 176.300 0.123 0.000 1.157 148 D CA 0.368 54.471 54.000 0.173 0.000 0.871 148 D CB 0.732 41.685 40.800 0.255 0.000 1.200 148 D HN -0.044 nan 8.370 nan 0.000 0.466 149 N N 2.831 121.539 118.700 0.013 0.000 2.192 149 N HA -0.259 4.482 4.740 0.001 0.000 0.188 149 N C 1.669 177.146 175.510 -0.054 0.000 1.013 149 N CA 1.266 54.301 53.050 -0.025 0.000 0.863 149 N CB -0.417 38.035 38.487 -0.058 0.000 0.990 149 N HN 0.527 nan 8.380 nan 0.000 0.430 150 F N -0.300 119.460 119.950 -0.317 0.000 2.147 150 F HA -0.172 4.356 4.527 0.001 0.000 0.301 150 F C 1.310 176.909 175.800 -0.335 0.000 1.084 150 F CA 1.500 59.222 58.000 -0.463 0.000 1.268 150 F CB -0.325 38.127 39.000 -0.913 0.000 1.009 150 F HN 0.051 nan 8.300 nan 0.000 0.486 151 F N 0.104 120.012 119.950 -0.070 0.000 2.530 151 F HA 0.047 4.575 4.527 0.002 0.000 0.292 151 F C 2.331 178.040 175.800 -0.152 0.000 1.109 151 F CA 0.618 58.538 58.000 -0.134 0.000 1.450 151 F CB -0.796 38.214 39.000 0.017 0.000 1.114 151 F HN -0.040 nan 8.300 nan 0.000 0.560 152 Q N -0.225 119.610 119.800 0.059 0.000 2.167 152 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 152 Q C 2.206 178.171 176.000 -0.058 0.000 0.970 152 Q CA 1.411 57.210 55.803 -0.006 0.000 0.855 152 Q CB -0.329 28.401 28.738 -0.013 0.000 0.911 152 Q HN 0.275 nan 8.270 nan 0.000 0.438 153 V N 0.468 120.315 119.914 -0.111 0.000 2.871 153 V HA -0.162 3.959 4.120 0.001 0.000 0.256 153 V C 2.025 178.024 176.094 -0.158 0.000 1.082 153 V CA 1.324 63.540 62.300 -0.140 0.000 1.105 153 V CB -0.191 31.522 31.823 -0.183 0.000 0.713 153 V HN 0.277 nan 8.190 nan 0.000 0.473 154 S N 0.260 115.850 115.700 -0.183 0.000 2.370 154 S HA -0.123 4.347 4.470 0.001 0.000 0.226 154 S C 1.172 175.720 174.600 -0.086 0.000 1.033 154 S CA 1.221 59.329 58.200 -0.154 0.000 1.011 154 S CB -0.192 62.952 63.200 -0.093 0.000 0.852 154 S HN 0.701 nan 8.310 nan 0.000 0.457 155 K N 0.000 120.361 120.400 -0.065 0.000 2.780 155 K HA 0.000 4.321 4.320 0.001 0.000 0.191 155 K CA 0.000 56.257 56.287 -0.051 0.000 0.838 155 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543