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 1v4u_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTLSDKDKST VKALWGKISK SADAIGADAL GRMLAVYPQT KTYFSHWPDM DATA SEQUENCE SPGSGPVKAH GKKVMGGVAL AVSKIDDLTT GLGDLSELHA FKMRVDPSNF DATA SEQUENCE KILSHCILVV VAKMFPKEFT PDAHVSLDKF LASVALALAE RYR 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 1 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 2 T N 3.989 118.544 114.554 0.001 0.000 2.871 2 T HA 0.398 4.748 4.350 -0.001 0.000 0.296 2 T C 0.286 174.995 174.700 0.015 0.000 0.998 2 T CA 0.131 62.234 62.100 0.004 0.000 1.162 2 T CB -0.029 68.841 68.868 0.002 0.000 0.947 2 T HN 0.313 nan 8.240 nan 0.000 0.536 3 L N 4.235 125.473 121.223 0.025 0.000 2.313 3 L HA 0.262 4.602 4.340 -0.001 0.000 0.282 3 L C 1.282 178.168 176.870 0.027 0.000 1.092 3 L CA -0.687 54.176 54.840 0.040 0.000 0.831 3 L CB 0.463 42.564 42.059 0.071 0.000 1.159 3 L HN 0.712 nan 8.230 nan 0.000 0.442 4 S N 0.892 116.605 115.700 0.022 0.000 2.596 4 S HA 0.058 4.528 4.470 -0.001 0.000 0.260 4 S C 0.717 175.324 174.600 0.012 0.000 1.336 4 S CA -0.650 57.558 58.200 0.013 0.000 0.993 4 S CB 0.999 64.206 63.200 0.010 0.000 0.923 4 S HN 0.602 nan 8.310 nan 0.000 0.567 5 D N 0.625 121.029 120.400 0.006 0.000 2.117 5 D HA -0.109 4.531 4.640 -0.001 0.000 0.197 5 D C 1.810 178.111 176.300 0.002 0.000 0.987 5 D CA 1.396 55.398 54.000 0.003 0.000 0.829 5 D CB -0.306 40.495 40.800 0.001 0.000 0.961 5 D HN 0.738 nan 8.370 nan 0.000 0.460 6 K N 0.753 121.154 120.400 0.002 0.000 2.032 6 K HA -0.172 4.147 4.320 -0.001 0.000 0.209 6 K C 1.417 178.018 176.600 0.002 0.000 1.048 6 K CA 1.504 57.791 56.287 0.001 0.000 0.927 6 K CB 0.107 32.607 32.500 0.001 0.000 0.712 6 K HN -0.046 nan 8.250 nan 0.000 0.441 7 D N 0.833 121.239 120.400 0.010 0.000 2.104 7 D HA -0.164 4.476 4.640 -0.001 0.000 0.194 7 D C 1.842 178.143 176.300 0.002 0.000 0.994 7 D CA 1.391 55.402 54.000 0.019 0.000 0.830 7 D CB -0.034 40.791 40.800 0.042 0.000 0.959 7 D HN 0.332 nan 8.370 nan 0.000 0.452 8 K N 0.558 120.958 120.400 -0.000 0.000 2.057 8 K HA -0.075 4.244 4.320 -0.001 0.000 0.206 8 K C 2.290 178.867 176.600 -0.039 0.000 1.050 8 K CA 0.999 57.271 56.287 -0.024 0.000 0.935 8 K CB -0.160 32.335 32.500 -0.009 0.000 0.715 8 K HN -0.021 nan 8.250 nan 0.000 0.439 9 S N 0.625 116.313 115.700 -0.021 0.000 2.348 9 S HA -0.161 4.309 4.470 -0.001 0.000 0.221 9 S C 1.974 176.562 174.600 -0.020 0.000 1.033 9 S CA 2.001 60.191 58.200 -0.018 0.000 1.010 9 S CB -0.500 62.695 63.200 -0.009 0.000 0.891 9 S HN 0.242 nan 8.310 nan 0.000 0.442 10 T N 1.933 116.477 114.554 -0.017 0.000 2.665 10 T HA -0.109 4.240 4.350 -0.001 0.000 0.268 10 T C 1.848 176.534 174.700 -0.023 0.000 1.035 10 T CA 1.769 63.861 62.100 -0.012 0.000 1.151 10 T CB -0.744 68.122 68.868 -0.004 0.000 0.862 10 T HN 0.292 nan 8.240 nan 0.000 0.438 11 V N 1.134 121.010 119.914 -0.064 0.000 2.358 11 V HA -0.158 3.962 4.120 -0.001 0.000 0.246 11 V C 2.483 178.513 176.094 -0.107 0.000 1.047 11 V CA 1.604 63.817 62.300 -0.145 0.000 1.035 11 V CB -0.459 31.138 31.823 -0.377 0.000 0.658 11 V HN 0.453 nan 8.190 nan 0.000 0.452 12 K N 0.029 120.377 120.400 -0.086 0.000 2.057 12 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 12 K C 2.327 178.949 176.600 0.035 0.000 1.049 12 K CA 1.398 57.679 56.287 -0.009 0.000 0.931 12 K CB -0.428 32.058 32.500 -0.024 0.000 0.714 12 K HN 0.465 nan 8.250 nan 0.000 0.440 13 A N 1.463 124.286 122.820 0.005 0.000 1.883 13 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 13 A C 2.117 179.695 177.584 -0.011 0.000 1.186 13 A CA 1.422 53.457 52.037 -0.002 0.000 0.624 13 A CB -0.670 18.325 19.000 -0.007 0.000 0.822 13 A HN 0.266 nan 8.150 nan 0.000 0.444 14 L N -1.075 120.150 121.223 0.004 0.000 2.012 14 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 14 L C 2.334 179.183 176.870 -0.036 0.000 1.073 14 L CA 2.162 56.996 54.840 -0.010 0.000 0.748 14 L CB -0.614 41.476 42.059 0.052 0.000 0.891 14 L HN 0.689 nan 8.230 nan 0.000 0.431 15 W N 0.240 121.439 121.300 -0.167 0.000 2.374 15 W HA -0.155 4.505 4.660 -0.000 0.000 0.288 15 W C 1.958 178.388 176.519 -0.148 0.000 1.218 15 W CA 1.345 58.588 57.345 -0.170 0.000 1.245 15 W CB -0.364 28.995 29.460 -0.170 0.000 1.126 15 W HN 0.387 nan 8.180 nan 0.000 0.545 16 G N 1.046 109.790 108.800 -0.093 0.000 2.446 16 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.217 16 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.217 16 G C 1.506 176.263 174.900 -0.238 0.000 1.168 16 G CA 1.237 46.245 45.100 -0.153 0.000 0.771 16 G HN 0.277 nan 8.290 nan 0.000 0.551 17 K N -0.554 119.702 120.400 -0.239 0.000 2.148 17 K HA 0.119 4.439 4.320 -0.001 0.000 0.204 17 K C 2.053 178.358 176.600 -0.491 0.000 1.050 17 K CA 0.657 56.773 56.287 -0.285 0.000 0.942 17 K CB 0.021 32.377 32.500 -0.240 0.000 0.724 17 K HN 0.281 nan 8.250 nan 0.000 0.446 18 I N 0.455 120.608 120.570 -0.696 0.000 3.462 18 I HA -0.110 4.060 4.170 -0.001 0.000 0.290 18 I C 2.089 177.750 176.117 -0.759 0.000 1.236 18 I CA 0.460 61.196 61.300 -0.941 0.000 1.418 18 I CB 0.291 37.724 38.000 -0.945 0.000 1.102 18 I HN 0.085 nan 8.210 nan 0.000 0.441 19 S N 0.313 115.408 115.700 -1.007 0.000 2.423 19 S HA -0.178 4.292 4.470 -0.001 0.000 0.231 19 S C 1.931 176.200 174.600 -0.552 0.000 1.014 19 S CA 0.956 58.400 58.200 -1.259 0.000 0.965 19 S CB -0.390 61.862 63.200 -1.579 0.000 0.785 19 S HN 0.324 nan 8.310 nan 0.000 0.495 20 K N 1.166 121.360 120.400 -0.344 0.000 2.515 20 K HA 0.177 4.497 4.320 -0.001 0.000 0.196 20 K C 0.967 177.513 176.600 -0.090 0.000 1.038 20 K CA 0.873 57.062 56.287 -0.162 0.000 0.967 20 K CB -0.033 32.407 32.500 -0.100 0.000 0.780 20 K HN 0.324 nan 8.250 nan 0.000 0.483 21 S N 0.158 115.807 115.700 -0.085 0.000 2.574 21 S HA 0.204 4.673 4.470 -0.001 0.000 0.242 21 S C 1.247 175.850 174.600 0.006 0.000 0.982 21 S CA -0.073 58.140 58.200 0.022 0.000 0.977 21 S CB 0.773 64.090 63.200 0.195 0.000 0.814 21 S HN 0.330 nan 8.310 nan 0.000 0.464 22 A N 2.011 124.802 122.820 -0.048 0.000 1.930 22 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 22 A C 1.741 179.375 177.584 0.084 0.000 1.175 22 A CA 1.501 53.560 52.037 0.037 0.000 0.627 22 A CB -0.368 18.702 19.000 0.118 0.000 0.815 22 A HN 0.332 nan 8.150 nan 0.000 0.443 23 D N 0.115 120.547 120.400 0.053 0.000 2.117 23 D HA -0.000 4.639 4.640 -0.001 0.000 0.198 23 D C 2.241 178.569 176.300 0.047 0.000 0.982 23 D CA 1.542 55.572 54.000 0.050 0.000 0.828 23 D CB -0.431 40.388 40.800 0.032 0.000 0.967 23 D HN 0.405 nan 8.370 nan 0.000 0.464 24 A N 0.636 123.479 122.820 0.038 0.000 1.873 24 A HA -0.118 4.202 4.320 -0.001 0.000 0.215 24 A C 2.347 179.956 177.584 0.042 0.000 1.186 24 A CA 0.886 52.941 52.037 0.030 0.000 0.616 24 A CB -0.747 18.263 19.000 0.016 0.000 0.823 24 A HN 0.182 nan 8.150 nan 0.000 0.442 25 I N -0.200 120.409 120.570 0.065 0.000 2.127 25 I HA -0.252 3.918 4.170 -0.001 0.000 0.241 25 I C 2.738 178.899 176.117 0.073 0.000 1.075 25 I CA 1.329 62.675 61.300 0.076 0.000 1.334 25 I CB -0.805 37.265 38.000 0.116 0.000 1.040 25 I HN 0.400 nan 8.210 nan 0.000 0.405 26 G N 0.413 109.265 108.800 0.088 0.000 2.418 26 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 26 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 26 G C 1.870 176.817 174.900 0.078 0.000 1.158 26 G CA 0.891 46.044 45.100 0.089 0.000 0.771 26 G HN 0.507 nan 8.290 nan 0.000 0.545 27 A N 0.750 123.610 122.820 0.066 0.000 1.877 27 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 27 A C 2.140 179.752 177.584 0.048 0.000 1.186 27 A CA 2.273 54.346 52.037 0.060 0.000 0.620 27 A CB -0.547 18.479 19.000 0.043 0.000 0.822 27 A HN 0.346 nan 8.150 nan 0.000 0.443 28 D N -0.374 120.048 120.400 0.036 0.000 2.123 28 D HA 0.020 4.660 4.640 -0.001 0.000 0.200 28 D C 2.124 178.439 176.300 0.025 0.000 0.976 28 D CA 1.451 55.464 54.000 0.021 0.000 0.831 28 D CB -0.263 40.541 40.800 0.007 0.000 0.974 28 D HN 0.304 nan 8.370 nan 0.000 0.469 29 A N 0.638 123.477 122.820 0.031 0.000 1.902 29 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 29 A C 2.477 180.086 177.584 0.041 0.000 1.181 29 A CA 0.995 53.051 52.037 0.031 0.000 0.623 29 A CB -0.850 18.170 19.000 0.033 0.000 0.818 29 A HN 0.385 nan 8.150 nan 0.000 0.443 30 L N -0.816 120.437 121.223 0.050 0.000 2.027 30 L HA -0.080 4.259 4.340 -0.001 0.000 0.206 30 L C 2.687 179.553 176.870 -0.007 0.000 1.074 30 L CA 1.300 56.156 54.840 0.026 0.000 0.745 30 L CB -0.750 41.355 42.059 0.076 0.000 0.898 30 L HN 0.474 nan 8.230 nan 0.000 0.433 31 G N -0.378 108.436 108.800 0.024 0.000 2.476 31 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.218 31 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.218 31 G C 1.654 176.568 174.900 0.023 0.000 1.164 31 G CA 0.779 45.890 45.100 0.019 0.000 0.768 31 G HN 0.328 nan 8.290 nan 0.000 0.560 32 R N -0.649 119.876 120.500 0.041 0.000 2.115 32 R HA 0.184 4.523 4.340 -0.001 0.000 0.226 32 R C 2.574 178.955 176.300 0.135 0.000 1.100 32 R CA 1.101 57.244 56.100 0.071 0.000 0.980 32 R CB -0.314 30.027 30.300 0.069 0.000 0.875 32 R HN 0.489 nan 8.270 nan 0.000 0.445 33 M N 0.694 120.364 119.600 0.116 0.000 2.132 33 M HA -0.134 4.346 4.480 -0.001 0.000 0.263 33 M C 1.571 177.976 176.300 0.175 0.000 1.065 33 M CA 1.725 57.135 55.300 0.184 0.000 1.122 33 M CB 0.053 32.689 32.600 0.060 0.000 1.365 33 M HN 0.107 nan 8.290 nan 0.000 0.411 34 L N 0.245 121.489 121.223 0.035 0.000 2.109 34 L HA -0.055 4.285 4.340 -0.001 0.000 0.207 34 L C 2.786 179.677 176.870 0.036 0.000 1.086 34 L CA 1.011 55.850 54.840 -0.002 0.000 0.760 34 L CB -0.959 41.023 42.059 -0.128 0.000 0.910 34 L HN 0.414 nan 8.230 nan 0.000 0.437 35 A N -0.461 122.380 122.820 0.036 0.000 1.878 35 A HA -0.031 4.288 4.320 -0.001 0.000 0.213 35 A C 2.229 179.808 177.584 -0.008 0.000 1.192 35 A CA 1.021 53.067 52.037 0.015 0.000 0.619 35 A CB -0.539 18.467 19.000 0.009 0.000 0.837 35 A HN 0.142 nan 8.150 nan 0.000 0.446 36 V N -1.811 118.104 119.914 0.002 0.000 2.719 36 V HA -0.091 4.029 4.120 -0.001 0.000 0.252 36 V C 0.361 176.193 176.094 -0.436 0.000 1.065 36 V CA 1.000 63.185 62.300 -0.191 0.000 1.086 36 V CB -0.821 30.907 31.823 -0.158 0.000 0.700 36 V HN 0.598 nan 8.190 nan 0.000 0.467 37 Y N -0.787 119.532 120.300 0.032 0.000 2.584 37 Y HA 0.383 4.933 4.550 -0.001 0.000 0.358 37 Y C -2.011 173.909 175.900 0.033 0.000 1.028 37 Y CA -2.251 55.871 58.100 0.036 0.000 1.148 37 Y CB 0.729 39.220 38.460 0.051 0.000 1.126 37 Y HN 0.170 nan 8.280 nan 0.000 0.658 38 P HA -0.206 nan 4.420 nan 0.000 0.222 38 P C 1.620 178.964 177.300 0.074 0.000 1.147 38 P CA 1.198 64.336 63.100 0.063 0.000 0.790 38 P CB 0.340 32.052 31.700 0.021 0.000 0.780 39 Q N 0.515 120.369 119.800 0.090 0.000 2.234 39 Q HA -0.165 4.175 4.340 -0.001 0.000 0.206 39 Q C 1.373 177.446 176.000 0.121 0.000 0.980 39 Q CA 2.499 58.349 55.803 0.078 0.000 0.869 39 Q CB -2.011 26.774 28.738 0.078 0.000 0.912 39 Q HN 0.318 nan 8.270 nan 0.000 0.436 40 T N -1.383 113.289 114.554 0.196 0.000 3.007 40 T HA -0.015 4.335 4.350 -0.001 0.000 0.270 40 T C 1.591 176.512 174.700 0.369 0.000 1.107 40 T CA 0.952 63.248 62.100 0.325 0.000 1.118 40 T CB -0.056 68.969 68.868 0.261 0.000 0.889 40 T HN 0.345 nan 8.240 nan 0.000 0.506 41 K N 0.647 121.158 120.400 0.185 0.000 2.283 41 K HA -0.053 4.267 4.320 -0.001 0.000 0.202 41 K C 2.558 179.200 176.600 0.069 0.000 1.048 41 K CA 1.290 57.664 56.287 0.145 0.000 0.948 41 K CB -0.464 32.066 32.500 0.049 0.000 0.742 41 K HN 0.420 nan 8.250 nan 0.000 0.458 42 T N 0.112 114.627 114.554 -0.065 0.000 2.849 42 T HA -0.167 4.183 4.350 -0.001 0.000 0.270 42 T C 1.519 175.999 174.700 -0.365 0.000 1.066 42 T CA 1.248 63.204 62.100 -0.239 0.000 1.130 42 T CB -0.210 68.437 68.868 -0.368 0.000 0.864 42 T HN 0.256 nan 8.240 nan 0.000 0.481 43 Y N -0.587 119.651 120.300 -0.103 0.000 2.439 43 Y HA 0.200 4.749 4.550 -0.000 0.000 0.292 43 Y C 1.230 176.769 175.900 -0.600 0.000 1.130 43 Y CA 0.410 58.290 58.100 -0.367 0.000 1.254 43 Y CB -0.144 37.989 38.460 -0.546 0.000 1.000 43 Y HN 0.287 nan 8.280 nan 0.000 0.554 44 F N -1.285 118.526 119.950 -0.233 0.000 2.708 44 F HA 0.152 4.678 4.527 -0.001 0.000 0.300 44 F C 1.881 177.362 175.800 -0.532 0.000 1.118 44 F CA -0.146 57.428 58.000 -0.711 0.000 1.307 44 F CB -0.085 38.243 39.000 -1.120 0.000 0.986 44 F HN -0.041 nan 8.300 nan 0.000 0.522 45 S N -0.494 115.174 115.700 -0.054 0.000 2.406 45 S HA -0.220 4.250 4.470 -0.001 0.000 0.228 45 S C 2.077 176.717 174.600 0.067 0.000 1.020 45 S CA 1.274 59.480 58.200 0.010 0.000 0.965 45 S CB -0.841 62.364 63.200 0.008 0.000 0.798 45 S HN 0.603 nan 8.310 nan 0.000 0.488 46 H N -0.704 118.383 119.070 0.029 0.000 2.541 46 H HA -0.009 4.547 4.556 -0.001 0.000 0.289 46 H C -0.280 175.216 175.328 0.280 0.000 1.054 46 H CA 0.291 56.409 56.048 0.115 0.000 1.250 46 H CB -0.927 28.895 29.762 0.100 0.000 1.369 46 H HN 0.442 nan 8.280 nan 0.000 0.578 47 W N 3.012 124.043 121.300 -0.449 0.000 2.216 47 W HA 0.201 4.861 4.660 -0.001 0.000 0.326 47 W C -1.191 175.277 176.519 -0.084 0.000 1.319 47 W CA -2.530 54.666 57.345 -0.249 0.000 1.213 47 W CB 0.284 29.629 29.460 -0.192 0.000 1.171 47 W HN 0.110 nan 8.180 nan 0.000 0.557 48 P HA -0.187 nan 4.420 nan 0.000 0.216 48 P C -0.008 177.353 177.300 0.102 0.000 1.153 48 P CA 1.779 64.932 63.100 0.089 0.000 0.858 48 P CB 0.501 32.217 31.700 0.027 0.000 0.789 49 D N -1.866 118.617 120.400 0.137 0.000 2.977 49 D HA 0.313 4.953 4.640 -0.001 0.000 0.220 49 D C -0.309 176.120 176.300 0.215 0.000 1.267 49 D CA -0.383 53.687 54.000 0.117 0.000 0.884 49 D CB 1.048 41.879 40.800 0.050 0.000 1.667 49 D HN -0.209 nan 8.370 nan 0.000 0.536 50 M N 1.399 121.107 119.600 0.180 0.000 2.504 50 M HA 0.124 4.604 4.480 -0.001 0.000 0.370 50 M C 0.250 176.608 176.300 0.096 0.000 1.110 50 M CA -0.363 55.055 55.300 0.197 0.000 0.938 50 M CB 0.803 33.464 32.600 0.101 0.000 1.460 50 M HN 0.369 nan 8.290 nan 0.000 0.535 51 S N -0.318 115.428 115.700 0.077 0.000 2.646 51 S HA 0.599 5.069 4.470 -0.001 0.000 0.276 51 S C -2.706 171.917 174.600 0.039 0.000 1.222 51 S CA -1.423 56.804 58.200 0.044 0.000 1.014 51 S CB 0.632 63.852 63.200 0.033 0.000 0.991 51 S HN -0.074 nan 8.310 nan 0.000 0.533 52 P HA 0.182 nan 4.420 nan 0.000 0.263 52 P C 1.017 178.329 177.300 0.021 0.000 1.175 52 P CA 1.608 64.721 63.100 0.023 0.000 0.761 52 P CB 0.005 31.714 31.700 0.015 0.000 0.794 53 G N 1.875 110.688 108.800 0.022 0.000 2.166 53 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.260 53 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.260 53 G C 0.441 175.347 174.900 0.011 0.000 0.986 53 G CA 0.470 45.579 45.100 0.015 0.000 0.683 53 G HN 0.767 nan 8.290 nan 0.000 0.527 54 S N -1.062 114.648 115.700 0.016 0.000 2.655 54 S HA 0.645 5.115 4.470 -0.001 0.000 0.265 54 S C 1.834 176.425 174.600 -0.016 0.000 1.240 54 S CA 0.471 58.674 58.200 0.005 0.000 0.986 54 S CB 1.455 64.666 63.200 0.018 0.000 0.985 54 S HN 1.299 nan 8.310 nan 0.000 0.562 55 G N 0.866 109.644 108.800 -0.036 0.000 2.421 55 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.216 55 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.216 55 G C -1.063 173.773 174.900 -0.107 0.000 1.171 55 G CA 0.720 45.785 45.100 -0.059 0.000 0.775 55 G HN 0.650 nan 8.290 nan 0.000 0.543 56 P HA 0.010 nan 4.420 nan 0.000 0.216 56 P C 2.134 179.245 177.300 -0.315 0.000 1.153 56 P CA 0.524 63.377 63.100 -0.412 0.000 0.844 56 P CB -0.084 31.243 31.700 -0.621 0.000 0.787 57 V N 0.477 120.359 119.914 -0.053 0.000 2.332 57 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 57 V C 2.260 178.407 176.094 0.088 0.000 1.055 57 V CA 1.868 64.241 62.300 0.122 0.000 1.038 57 V CB -1.032 30.870 31.823 0.132 0.000 0.651 57 V HN 0.166 nan 8.190 nan 0.000 0.450 58 K N 0.226 120.644 120.400 0.029 0.000 2.026 58 K HA -0.103 4.217 4.320 -0.001 0.000 0.208 58 K C 2.330 178.946 176.600 0.027 0.000 1.048 58 K CA 1.478 57.781 56.287 0.027 0.000 0.929 58 K CB -0.424 32.080 32.500 0.006 0.000 0.713 58 K HN 0.470 nan 8.250 nan 0.000 0.439 59 A N 0.806 123.623 122.820 -0.006 0.000 1.898 59 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 59 A C 1.927 179.540 177.584 0.049 0.000 1.181 59 A CA 1.674 53.710 52.037 -0.003 0.000 0.620 59 A CB -0.650 18.320 19.000 -0.050 0.000 0.819 59 A HN 0.329 nan 8.150 nan 0.000 0.442 60 H N -0.620 118.456 119.070 0.010 0.000 2.395 60 H HA 0.074 4.630 4.556 -0.000 0.000 0.299 60 H C 2.202 177.634 175.328 0.174 0.000 1.070 60 H CA 1.446 57.586 56.048 0.153 0.000 1.356 60 H CB -0.414 29.571 29.762 0.371 0.000 1.401 60 H HN 0.365 nan 8.280 nan 0.000 0.524 61 G N 0.499 109.386 108.800 0.145 0.000 2.440 61 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.218 61 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.218 61 G C 1.702 176.629 174.900 0.045 0.000 1.154 61 G CA 0.922 46.080 45.100 0.095 0.000 0.767 61 G HN 0.403 nan 8.290 nan 0.000 0.552 62 K N 0.509 120.929 120.400 0.033 0.000 2.020 62 K HA -0.148 4.172 4.320 -0.001 0.000 0.212 62 K C 2.565 179.170 176.600 0.009 0.000 1.050 62 K CA 1.617 57.922 56.287 0.031 0.000 0.929 62 K CB -0.181 32.333 32.500 0.023 0.000 0.714 62 K HN 0.216 nan 8.250 nan 0.000 0.443 63 K N 0.105 120.472 120.400 -0.054 0.000 2.074 63 K HA -0.156 4.164 4.320 -0.001 0.000 0.209 63 K C 2.073 178.636 176.600 -0.061 0.000 1.048 63 K CA 1.703 57.938 56.287 -0.087 0.000 0.926 63 K CB -0.204 32.173 32.500 -0.205 0.000 0.713 63 K HN 0.038 nan 8.250 nan 0.000 0.444 64 V N 1.401 121.268 119.914 -0.078 0.000 2.307 64 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 64 V C 2.282 178.403 176.094 0.044 0.000 1.045 64 V CA 1.470 63.776 62.300 0.009 0.000 1.024 64 V CB -0.308 31.561 31.823 0.077 0.000 0.651 64 V HN 0.336 nan 8.190 nan 0.000 0.449 65 M N 0.398 120.043 119.600 0.075 0.000 2.394 65 M HA 0.024 4.504 4.480 -0.001 0.000 0.264 65 M C 2.266 178.641 176.300 0.124 0.000 1.073 65 M CA 1.471 56.850 55.300 0.132 0.000 1.111 65 M CB -1.823 30.905 32.600 0.214 0.000 1.401 65 M HN 0.423 nan 8.290 nan 0.000 0.448 66 G N 0.168 109.020 108.800 0.086 0.000 2.442 66 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.219 66 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.219 66 G C 1.589 176.504 174.900 0.024 0.000 1.141 66 G CA 1.066 46.206 45.100 0.066 0.000 0.763 66 G HN 0.538 nan 8.290 nan 0.000 0.554 67 G N 0.286 109.092 108.800 0.010 0.000 2.402 67 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.216 67 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.216 67 G C 1.757 176.622 174.900 -0.058 0.000 1.162 67 G CA 1.131 46.221 45.100 -0.018 0.000 0.777 67 G HN 0.320 nan 8.290 nan 0.000 0.539 68 V N 1.604 121.481 119.914 -0.061 0.000 2.358 68 V HA -0.110 4.009 4.120 -0.001 0.000 0.246 68 V C 3.325 179.229 176.094 -0.317 0.000 1.047 68 V CA 1.878 64.103 62.300 -0.123 0.000 1.035 68 V CB -0.899 30.865 31.823 -0.098 0.000 0.658 68 V HN 0.473 nan 8.190 nan 0.000 0.452 69 A N 0.214 122.833 122.820 -0.335 0.000 1.873 69 A HA -0.282 4.038 4.320 -0.001 0.000 0.218 69 A C 2.208 179.673 177.584 -0.198 0.000 1.193 69 A CA 2.429 54.267 52.037 -0.331 0.000 0.629 69 A CB -0.821 18.235 19.000 0.094 0.000 0.826 69 A HN 0.452 nan 8.150 nan 0.000 0.447 70 L N -0.231 120.939 121.223 -0.089 0.000 2.021 70 L HA -0.235 4.105 4.340 -0.001 0.000 0.215 70 L C 2.690 179.519 176.870 -0.068 0.000 1.074 70 L CA 2.677 57.481 54.840 -0.061 0.000 0.760 70 L CB -0.764 41.273 42.059 -0.037 0.000 0.889 70 L HN 0.392 nan 8.230 nan 0.000 0.433 71 A N -1.727 121.055 122.820 -0.063 0.000 2.015 71 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 71 A C 2.241 179.885 177.584 0.100 0.000 1.163 71 A CA 1.663 53.708 52.037 0.013 0.000 0.646 71 A CB -0.908 18.082 19.000 -0.017 0.000 0.806 71 A HN 0.341 nan 8.150 nan 0.000 0.448 72 V N -0.260 119.607 119.914 -0.080 0.000 2.358 72 V HA -0.195 3.925 4.120 -0.001 0.000 0.246 72 V C 2.721 178.732 176.094 -0.139 0.000 1.047 72 V CA 2.151 64.293 62.300 -0.264 0.000 1.035 72 V CB -0.737 30.673 31.823 -0.689 0.000 0.658 72 V HN 0.557 nan 8.190 nan 0.000 0.452 73 S N -0.178 115.456 115.700 -0.110 0.000 2.387 73 S HA -0.175 4.295 4.470 -0.001 0.000 0.230 73 S C 1.592 176.177 174.600 -0.026 0.000 1.035 73 S CA 1.316 59.487 58.200 -0.048 0.000 1.014 73 S CB -0.189 62.992 63.200 -0.032 0.000 0.836 73 S HN 0.438 nan 8.310 nan 0.000 0.466 74 K N 0.822 121.213 120.400 -0.016 0.000 2.498 74 K HA 0.380 4.699 4.320 -0.001 0.000 0.207 74 K C 1.036 177.643 176.600 0.011 0.000 1.033 74 K CA -0.145 56.137 56.287 -0.009 0.000 1.138 74 K CB -0.348 32.138 32.500 -0.024 0.000 0.860 74 K HN 0.352 nan 8.250 nan 0.000 0.490 75 I N 1.144 121.735 120.570 0.035 0.000 2.657 75 I HA -0.255 3.914 4.170 -0.001 0.000 0.261 75 I C 0.528 176.673 176.117 0.046 0.000 1.212 75 I CA 1.324 62.675 61.300 0.085 0.000 1.453 75 I CB 0.350 38.400 38.000 0.083 0.000 1.092 75 I HN 0.070 nan 8.210 nan 0.000 0.452 76 D N 0.205 120.614 120.400 0.016 0.000 2.289 76 D HA -0.037 4.603 4.640 -0.001 0.000 0.207 76 D C 0.266 176.564 176.300 -0.004 0.000 0.966 76 D CA 0.878 54.881 54.000 0.006 0.000 0.868 76 D CB 0.075 40.875 40.800 -0.000 0.000 0.943 76 D HN 0.278 nan 8.370 nan 0.000 0.514 77 D N -0.115 120.278 120.400 -0.011 0.000 2.527 77 D HA 0.112 4.752 4.640 -0.001 0.000 0.242 77 D C 0.896 177.173 176.300 -0.038 0.000 1.285 77 D CA -0.218 53.768 54.000 -0.024 0.000 0.886 77 D CB 0.225 41.011 40.800 -0.022 0.000 1.402 77 D HN -0.118 nan 8.370 nan 0.000 0.528 78 L N 0.993 122.184 121.223 -0.054 0.000 2.109 78 L HA -0.064 4.275 4.340 -0.001 0.000 0.207 78 L C 2.543 179.355 176.870 -0.097 0.000 1.086 78 L CA 1.427 56.213 54.840 -0.089 0.000 0.760 78 L CB -0.353 41.622 42.059 -0.141 0.000 0.910 78 L HN 0.419 nan 8.230 nan 0.000 0.437 79 T N -0.821 113.682 114.554 -0.084 0.000 2.649 79 T HA -0.280 4.070 4.350 -0.001 0.000 0.268 79 T C 1.743 176.401 174.700 -0.071 0.000 1.036 79 T CA 2.652 64.704 62.100 -0.079 0.000 1.157 79 T CB -0.286 68.544 68.868 -0.064 0.000 0.861 79 T HN 0.423 nan 8.240 nan 0.000 0.445 80 T N 0.067 114.587 114.554 -0.056 0.000 2.851 80 T HA 0.192 4.541 4.350 -0.001 0.000 0.262 80 T C 2.198 176.867 174.700 -0.052 0.000 1.043 80 T CA 0.961 63.032 62.100 -0.049 0.000 1.140 80 T CB -1.041 67.805 68.868 -0.037 0.000 0.872 80 T HN 0.530 nan 8.240 nan 0.000 0.446 81 G N 1.720 110.487 108.800 -0.054 0.000 2.442 81 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.219 81 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.219 81 G C 1.070 175.932 174.900 -0.063 0.000 1.141 81 G CA 0.452 45.520 45.100 -0.052 0.000 0.763 81 G HN 0.503 nan 8.290 nan 0.000 0.554 82 L N 1.397 122.567 121.223 -0.087 0.000 2.848 82 L HA 0.310 4.650 4.340 -0.001 0.000 0.240 82 L C 2.455 179.273 176.870 -0.087 0.000 1.232 82 L CA -0.060 54.721 54.840 -0.099 0.000 1.031 82 L CB 0.481 42.447 42.059 -0.155 0.000 1.338 82 L HN 0.199 nan 8.230 nan 0.000 0.509 83 G N 0.325 109.084 108.800 -0.069 0.000 2.446 83 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.217 83 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.217 83 G C 1.134 176.007 174.900 -0.046 0.000 1.168 83 G CA 1.069 46.132 45.100 -0.062 0.000 0.771 83 G HN 0.405 nan 8.290 nan 0.000 0.551 84 D N -0.078 120.304 120.400 -0.030 0.000 2.178 84 D HA -0.029 4.611 4.640 -0.001 0.000 0.201 84 D C 2.526 178.841 176.300 0.025 0.000 0.980 84 D CA 0.517 54.511 54.000 -0.009 0.000 0.842 84 D CB -0.174 40.624 40.800 -0.003 0.000 0.948 84 D HN 0.322 nan 8.370 nan 0.000 0.472 85 L N -0.485 120.755 121.223 0.028 0.000 2.109 85 L HA -0.083 4.257 4.340 -0.001 0.000 0.207 85 L C 2.505 179.457 176.870 0.137 0.000 1.086 85 L CA 0.799 55.707 54.840 0.113 0.000 0.760 85 L CB -0.478 41.601 42.059 0.033 0.000 0.910 85 L HN 0.070 nan 8.230 nan 0.000 0.437 86 S N -0.036 115.658 115.700 -0.010 0.000 2.359 86 S HA -0.258 4.211 4.470 -0.001 0.000 0.224 86 S C 1.891 176.504 174.600 0.022 0.000 1.035 86 S CA 1.813 59.984 58.200 -0.048 0.000 1.018 86 S CB -0.064 63.063 63.200 -0.122 0.000 0.876 86 S HN 0.402 nan 8.310 nan 0.000 0.448 87 E N 0.815 121.028 120.200 0.022 0.000 2.049 87 E HA -0.162 4.188 4.350 -0.001 0.000 0.198 87 E C 1.947 178.613 176.600 0.110 0.000 1.007 87 E CA 1.573 58.000 56.400 0.046 0.000 0.809 87 E CB -0.669 29.018 29.700 -0.022 0.000 0.749 87 E HN 0.479 nan 8.360 nan 0.000 0.450 88 L N -0.341 120.928 121.223 0.077 0.000 2.017 88 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 88 L C 1.963 178.822 176.870 -0.018 0.000 1.073 88 L CA 2.165 57.019 54.840 0.022 0.000 0.745 88 L CB -0.526 41.512 42.059 -0.035 0.000 0.894 88 L HN 0.249 nan 8.230 nan 0.000 0.432 89 H N -1.272 117.826 119.070 0.047 0.000 2.384 89 H HA 0.231 4.786 4.556 -0.001 0.000 0.300 89 H C 2.040 177.404 175.328 0.060 0.000 1.057 89 H CA 1.234 57.325 56.048 0.072 0.000 1.370 89 H CB -0.145 29.724 29.762 0.177 0.000 1.417 89 H HN 0.460 nan 8.280 nan 0.000 0.527 90 A N -0.150 122.728 122.820 0.098 0.000 1.878 90 A HA -0.029 4.291 4.320 -0.001 0.000 0.213 90 A C 1.973 179.594 177.584 0.063 0.000 1.192 90 A CA 0.899 52.846 52.037 -0.149 0.000 0.619 90 A CB -0.570 18.038 19.000 -0.652 0.000 0.837 90 A HN 0.387 nan 8.150 nan 0.000 0.446 91 F N 0.413 120.351 119.950 -0.022 0.000 2.188 91 F HA 0.136 4.662 4.527 -0.001 0.000 0.289 91 F C 2.114 177.932 175.800 0.029 0.000 1.082 91 F CA 1.580 59.593 58.000 0.022 0.000 1.282 91 F CB -0.045 38.955 39.000 -0.000 0.000 1.060 91 F HN 0.027 nan 8.300 nan 0.000 0.493 92 K N -0.254 120.273 120.400 0.213 0.000 2.007 92 K HA -0.060 4.260 4.320 -0.001 0.000 0.206 92 K C 2.073 178.669 176.600 -0.007 0.000 1.047 92 K CA 1.720 58.065 56.287 0.097 0.000 0.937 92 K CB -0.196 32.364 32.500 0.101 0.000 0.718 92 K HN 0.290 nan 8.250 nan 0.000 0.438 93 M N 0.025 119.627 119.600 0.003 0.000 2.476 93 M HA 0.052 4.532 4.480 -0.001 0.000 0.262 93 M C -0.130 176.207 176.300 0.061 0.000 1.111 93 M CA 0.425 55.722 55.300 -0.005 0.000 1.127 93 M CB 0.402 32.956 32.600 -0.077 0.000 1.376 93 M HN -0.049 nan 8.290 nan 0.000 0.465 94 R N -0.052 120.497 120.500 0.081 0.000 3.641 94 R HA -0.102 4.238 4.340 -0.001 0.000 0.286 94 R C -0.996 175.418 176.300 0.190 0.000 1.153 94 R CA 0.158 56.349 56.100 0.151 0.000 0.775 94 R CB -3.164 27.177 30.300 0.069 0.000 1.215 94 R HN 0.188 nan 8.270 nan 0.000 0.474 95 V N 1.517 121.468 119.914 0.062 0.000 2.583 95 V HA -0.091 4.028 4.120 -0.001 0.000 0.302 95 V C 1.233 177.267 176.094 -0.100 0.000 1.033 95 V CA 0.366 62.489 62.300 -0.294 0.000 1.194 95 V CB 0.458 31.985 31.823 -0.493 0.000 0.879 95 V HN 0.266 nan 8.190 nan 0.000 0.482 96 D N 8.860 129.208 120.400 -0.087 0.000 2.450 96 D HA 0.028 4.668 4.640 -0.001 0.000 0.247 96 D C -1.087 175.078 176.300 -0.225 0.000 1.162 96 D CA -1.519 52.429 54.000 -0.086 0.000 0.879 96 D CB 1.699 42.507 40.800 0.012 0.000 1.163 96 D HN 0.320 nan 8.370 nan 0.000 0.472 97 P HA -0.147 nan 4.420 nan 0.000 0.228 97 P C 1.165 178.435 177.300 -0.050 0.000 1.151 97 P CA 0.694 63.817 63.100 0.039 0.000 0.770 97 P CB 0.045 31.878 31.700 0.222 0.000 0.786 98 S N -0.786 114.857 115.700 -0.094 0.000 2.447 98 S HA -0.079 4.391 4.470 -0.001 0.000 0.233 98 S C 1.775 176.308 174.600 -0.113 0.000 1.006 98 S CA 0.602 58.765 58.200 -0.061 0.000 0.957 98 S CB -1.071 62.106 63.200 -0.038 0.000 0.773 98 S HN 0.100 nan 8.310 nan 0.000 0.507 99 N N 1.054 119.607 118.700 -0.246 0.000 2.354 99 N HA 0.077 4.816 4.740 -0.001 0.000 0.179 99 N C 1.027 176.402 175.510 -0.225 0.000 1.021 99 N CA 0.823 53.723 53.050 -0.249 0.000 0.887 99 N CB -0.495 37.818 38.487 -0.290 0.000 0.974 99 N HN 0.412 nan 8.380 nan 0.000 0.437 100 F N 2.183 122.112 119.950 -0.035 0.000 2.126 100 F HA -0.109 4.417 4.527 -0.000 0.000 0.299 100 F C 2.212 177.983 175.800 -0.047 0.000 1.096 100 F CA 0.946 58.915 58.000 -0.051 0.000 1.255 100 F CB -0.539 38.426 39.000 -0.058 0.000 0.997 100 F HN -0.004 nan 8.300 nan 0.000 0.479 101 K N 0.279 120.755 120.400 0.127 0.000 2.097 101 K HA -0.128 4.191 4.320 -0.001 0.000 0.206 101 K C 2.084 178.689 176.600 0.009 0.000 1.049 101 K CA 1.594 57.920 56.287 0.066 0.000 0.933 101 K CB -0.465 32.058 32.500 0.039 0.000 0.717 101 K HN 0.278 nan 8.250 nan 0.000 0.442 102 I N 1.003 121.518 120.570 -0.092 0.000 2.179 102 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 102 I C 2.397 178.439 176.117 -0.125 0.000 1.088 102 I CA 0.844 61.988 61.300 -0.261 0.000 1.357 102 I CB -0.268 37.467 38.000 -0.441 0.000 1.051 102 I HN 0.095 nan 8.210 nan 0.000 0.409 103 L N 0.366 121.570 121.223 -0.033 0.000 2.056 103 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 103 L C 2.595 179.491 176.870 0.044 0.000 1.078 103 L CA 1.745 56.599 54.840 0.025 0.000 0.749 103 L CB -0.637 41.473 42.059 0.085 0.000 0.901 103 L HN 0.072 nan 8.230 nan 0.000 0.433 104 S N -0.964 114.777 115.700 0.067 0.000 2.359 104 S HA -0.339 4.131 4.470 -0.001 0.000 0.222 104 S C 1.972 176.626 174.600 0.089 0.000 1.038 104 S CA 1.733 59.979 58.200 0.077 0.000 1.051 104 S CB -0.706 62.547 63.200 0.089 0.000 0.944 104 S HN 0.783 nan 8.310 nan 0.000 0.433 105 H N 0.518 119.596 119.070 0.015 0.000 2.353 105 H HA -0.105 4.450 4.556 -0.000 0.000 0.298 105 H C 2.163 177.507 175.328 0.025 0.000 1.103 105 H CA 1.827 57.893 56.048 0.030 0.000 1.293 105 H CB -0.826 28.936 29.762 -0.001 0.000 1.372 105 H HN 0.397 nan 8.280 nan 0.000 0.501 106 C N -0.145 119.088 119.300 -0.112 0.000 2.440 106 C HA -0.034 4.425 4.460 -0.001 0.000 0.278 106 C C 2.958 177.881 174.990 -0.111 0.000 1.295 106 C CA 0.850 59.792 59.018 -0.126 0.000 1.738 106 C CB -1.033 26.708 27.740 0.002 0.000 1.987 106 C HN 0.596 nan 8.230 nan 0.000 0.492 107 I N 0.558 121.094 120.570 -0.058 0.000 2.202 107 I HA -0.202 3.968 4.170 -0.001 0.000 0.242 107 I C 2.403 178.446 176.117 -0.122 0.000 1.091 107 I CA 1.498 62.775 61.300 -0.038 0.000 1.368 107 I CB -0.377 37.639 38.000 0.027 0.000 1.058 107 I HN 0.317 nan 8.210 nan 0.000 0.410 108 L N -0.172 120.963 121.223 -0.146 0.000 2.046 108 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 108 L C 2.641 179.269 176.870 -0.403 0.000 1.077 108 L CA 1.037 55.702 54.840 -0.292 0.000 0.747 108 L CB -0.743 41.254 42.059 -0.104 0.000 0.896 108 L HN 0.104 nan 8.230 nan 0.000 0.432 109 V N -0.368 119.352 119.914 -0.323 0.000 2.332 109 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 109 V C 2.417 178.393 176.094 -0.197 0.000 1.055 109 V CA 1.630 63.777 62.300 -0.255 0.000 1.038 109 V CB -0.266 31.391 31.823 -0.275 0.000 0.651 109 V HN 0.221 nan 8.190 nan 0.000 0.450 110 V N -0.757 119.057 119.914 -0.166 0.000 2.488 110 V HA -0.146 3.973 4.120 -0.001 0.000 0.246 110 V C 2.354 178.387 176.094 -0.103 0.000 1.046 110 V CA 1.455 63.694 62.300 -0.102 0.000 1.053 110 V CB -0.042 31.752 31.823 -0.048 0.000 0.679 110 V HN 0.400 nan 8.190 nan 0.000 0.458 111 V N 0.577 120.390 119.914 -0.168 0.000 2.343 111 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 111 V C 2.727 178.686 176.094 -0.224 0.000 1.051 111 V CA 2.100 64.314 62.300 -0.143 0.000 1.036 111 V CB -1.138 30.492 31.823 -0.321 0.000 0.654 111 V HN 0.551 nan 8.190 nan 0.000 0.451 112 A N -0.227 122.300 122.820 -0.488 0.000 1.877 112 A HA -0.272 4.048 4.320 -0.001 0.000 0.216 112 A C 2.343 179.896 177.584 -0.052 0.000 1.186 112 A CA 2.205 54.115 52.037 -0.212 0.000 0.620 112 A CB -0.536 18.409 19.000 -0.092 0.000 0.822 112 A HN 0.522 nan 8.150 nan 0.000 0.443 113 K N -0.896 119.450 120.400 -0.089 0.000 2.044 113 K HA -0.165 4.154 4.320 -0.001 0.000 0.210 113 K C 2.013 178.532 176.600 -0.136 0.000 1.049 113 K CA 2.093 58.331 56.287 -0.081 0.000 0.927 113 K CB -0.247 32.204 32.500 -0.081 0.000 0.713 113 K HN 0.529 nan 8.250 nan 0.000 0.443 114 M N -0.983 118.501 119.600 -0.193 0.000 2.388 114 M HA 0.009 4.488 4.480 -0.001 0.000 0.265 114 M C 0.001 175.810 176.300 -0.819 0.000 1.088 114 M CA 0.921 55.928 55.300 -0.489 0.000 1.134 114 M CB 0.518 32.795 32.600 -0.538 0.000 1.384 114 M HN -0.020 nan 8.290 nan 0.000 0.447 115 F N -0.649 119.278 119.950 -0.039 0.000 2.593 115 F HA 0.308 4.834 4.527 -0.001 0.000 0.336 115 F C -1.936 173.896 175.800 0.053 0.000 1.491 115 F CA -1.910 56.090 58.000 -0.000 0.000 1.114 115 F CB 0.134 39.133 39.000 -0.001 0.000 1.468 115 F HN -0.127 nan 8.300 nan 0.000 0.579 116 P HA -0.177 nan 4.420 nan 0.000 0.217 116 P C 1.045 178.444 177.300 0.166 0.000 1.150 116 P CA 1.483 64.667 63.100 0.141 0.000 0.832 116 P CB 0.291 32.029 31.700 0.064 0.000 0.787 117 K N 0.546 121.029 120.400 0.139 0.000 2.103 117 K HA -0.094 4.225 4.320 -0.001 0.000 0.204 117 K C 1.924 178.606 176.600 0.136 0.000 1.052 117 K CA 1.297 57.653 56.287 0.115 0.000 0.945 117 K CB -1.205 31.348 32.500 0.087 0.000 0.722 117 K HN 0.130 nan 8.250 nan 0.000 0.443 118 E N 0.051 120.369 120.200 0.196 0.000 2.274 118 E HA 0.002 4.352 4.350 -0.001 0.000 0.194 118 E C -0.219 176.510 176.600 0.215 0.000 0.996 118 E CA 0.435 56.941 56.400 0.177 0.000 0.840 118 E CB -0.078 29.721 29.700 0.165 0.000 0.772 118 E HN 0.293 nan 8.360 nan 0.000 0.491 119 F N 2.325 122.325 119.950 0.084 0.000 2.467 119 F HA 0.139 4.665 4.527 -0.001 0.000 0.349 119 F C 0.303 176.145 175.800 0.069 0.000 1.182 119 F CA -0.758 57.281 58.000 0.065 0.000 1.279 119 F CB -0.003 39.031 39.000 0.057 0.000 1.626 119 F HN -0.154 nan 8.300 nan 0.000 0.596 120 T N 1.265 115.749 114.554 -0.115 0.000 2.754 120 T HA 0.239 4.588 4.350 -0.001 0.000 0.286 120 T C -1.718 172.838 174.700 -0.239 0.000 0.997 120 T CA -1.540 60.488 62.100 -0.120 0.000 0.982 120 T CB 1.010 69.845 68.868 -0.055 0.000 1.027 120 T HN 0.149 nan 8.240 nan 0.000 0.529 121 P HA -0.039 nan 4.420 nan 0.000 0.218 121 P C 0.910 178.142 177.300 -0.112 0.000 1.148 121 P CA 1.017 64.058 63.100 -0.098 0.000 0.822 121 P CB -0.014 31.652 31.700 -0.056 0.000 0.784 122 D N -1.119 119.225 120.400 -0.093 0.000 2.123 122 D HA -0.065 4.575 4.640 -0.001 0.000 0.200 122 D C 2.002 178.261 176.300 -0.068 0.000 0.976 122 D CA 1.096 55.056 54.000 -0.066 0.000 0.831 122 D CB -0.438 40.337 40.800 -0.042 0.000 0.974 122 D HN -0.069 nan 8.370 nan 0.000 0.469 123 A N -0.696 122.058 122.820 -0.110 0.000 1.933 123 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 123 A C 2.028 179.545 177.584 -0.111 0.000 1.175 123 A CA 1.744 53.729 52.037 -0.086 0.000 0.628 123 A CB -1.032 17.919 19.000 -0.082 0.000 0.814 123 A HN 0.505 nan 8.150 nan 0.000 0.444 124 H N -0.129 118.619 119.070 -0.536 0.000 2.353 124 H HA -0.124 4.432 4.556 -0.001 0.000 0.300 124 H C 1.976 177.256 175.328 -0.081 0.000 1.090 124 H CA 1.677 57.440 56.048 -0.476 0.000 1.327 124 H CB 0.113 29.503 29.762 -0.620 0.000 1.383 124 H HN 0.293 nan 8.280 nan 0.000 0.508 125 V N -0.599 119.305 119.914 -0.018 0.000 2.343 125 V HA -0.220 3.900 4.120 -0.001 0.000 0.247 125 V C 2.445 178.575 176.094 0.060 0.000 1.051 125 V CA 1.882 64.167 62.300 -0.025 0.000 1.036 125 V CB -0.835 30.965 31.823 -0.038 0.000 0.654 125 V HN 0.314 nan 8.190 nan 0.000 0.451 126 S N 0.371 116.111 115.700 0.068 0.000 2.371 126 S HA -0.026 4.443 4.470 -0.001 0.000 0.224 126 S C 1.847 176.545 174.600 0.164 0.000 1.029 126 S CA 1.429 59.682 58.200 0.089 0.000 0.978 126 S CB -0.398 62.830 63.200 0.048 0.000 0.833 126 S HN 0.453 nan 8.310 nan 0.000 0.466 127 L N 2.069 123.416 121.223 0.206 0.000 2.131 127 L HA -0.091 4.249 4.340 -0.001 0.000 0.210 127 L C 1.783 178.854 176.870 0.335 0.000 1.092 127 L CA 1.762 56.782 54.840 0.300 0.000 0.759 127 L CB -0.590 41.691 42.059 0.370 0.000 0.903 127 L HN 0.233 nan 8.230 nan 0.000 0.435 128 D N -1.120 119.462 120.400 0.304 0.000 2.137 128 D HA -0.170 4.470 4.640 -0.001 0.000 0.202 128 D C 2.115 178.515 176.300 0.167 0.000 0.970 128 D CA 1.150 55.306 54.000 0.259 0.000 0.837 128 D CB 0.098 41.052 40.800 0.256 0.000 0.981 128 D HN 0.227 nan 8.370 nan 0.000 0.475 129 K N -0.580 119.907 120.400 0.145 0.000 2.044 129 K HA -0.169 4.151 4.320 -0.001 0.000 0.210 129 K C 2.069 178.740 176.600 0.118 0.000 1.049 129 K CA 1.328 57.678 56.287 0.106 0.000 0.927 129 K CB -0.441 32.114 32.500 0.092 0.000 0.713 129 K HN 0.217 nan 8.250 nan 0.000 0.443 130 F N 1.938 121.899 119.950 0.020 0.000 2.102 130 F HA -0.181 4.346 4.527 0.000 0.000 0.298 130 F C 1.788 177.575 175.800 -0.022 0.000 1.105 130 F CA 1.324 59.319 58.000 -0.009 0.000 1.239 130 F CB -0.274 38.720 39.000 -0.011 0.000 0.991 130 F HN -0.090 nan 8.300 nan 0.000 0.474 131 L N 0.123 121.321 121.223 -0.042 0.000 2.042 131 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 131 L C 2.845 179.618 176.870 -0.162 0.000 1.076 131 L CA 1.231 55.979 54.840 -0.154 0.000 0.749 131 L CB -1.316 40.776 42.059 0.056 0.000 0.893 131 L HN 0.307 nan 8.230 nan 0.000 0.432 132 A N -0.675 122.103 122.820 -0.070 0.000 1.908 132 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 132 A C 2.513 180.018 177.584 -0.132 0.000 1.181 132 A CA 2.179 54.177 52.037 -0.064 0.000 0.627 132 A CB -0.599 18.394 19.000 -0.011 0.000 0.818 132 A HN 0.383 nan 8.150 nan 0.000 0.445 133 S N -0.593 115.002 115.700 -0.175 0.000 2.368 133 S HA -0.121 4.348 4.470 -0.001 0.000 0.225 133 S C 1.905 176.323 174.600 -0.304 0.000 1.030 133 S CA 1.344 59.423 58.200 -0.203 0.000 0.999 133 S CB -0.447 62.645 63.200 -0.179 0.000 0.844 133 S HN 0.345 nan 8.310 nan 0.000 0.459 134 V N 1.945 121.581 119.914 -0.464 0.000 2.287 134 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 134 V C 2.611 178.447 176.094 -0.429 0.000 1.053 134 V CA 1.830 63.833 62.300 -0.495 0.000 1.027 134 V CB -1.137 30.319 31.823 -0.611 0.000 0.646 134 V HN 0.546 nan 8.190 nan 0.000 0.447 135 A N -0.545 122.063 122.820 -0.353 0.000 1.898 135 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 135 A C 2.144 179.522 177.584 -0.343 0.000 1.181 135 A CA 1.933 53.743 52.037 -0.378 0.000 0.620 135 A CB -0.569 18.366 19.000 -0.108 0.000 0.819 135 A HN 0.439 nan 8.150 nan 0.000 0.442 136 L N -0.284 120.818 121.223 -0.202 0.000 2.046 136 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 136 L C 2.676 179.436 176.870 -0.183 0.000 1.077 136 L CA 2.093 56.852 54.840 -0.135 0.000 0.747 136 L CB -0.585 41.421 42.059 -0.089 0.000 0.896 136 L HN 0.347 nan 8.230 nan 0.000 0.432 137 A N -1.380 121.299 122.820 -0.234 0.000 1.968 137 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 137 A C 2.014 179.431 177.584 -0.279 0.000 1.169 137 A CA 1.210 53.117 52.037 -0.217 0.000 0.638 137 A CB -0.644 18.229 19.000 -0.212 0.000 0.812 137 A HN 0.367 nan 8.150 nan 0.000 0.446 138 L N -0.746 120.214 121.223 -0.438 0.000 2.362 138 L HA 0.033 4.373 4.340 -0.001 0.000 0.219 138 L C 2.510 179.076 176.870 -0.506 0.000 1.134 138 L CA 1.432 55.928 54.840 -0.573 0.000 0.807 138 L CB -0.982 40.406 42.059 -1.118 0.000 0.927 138 L HN 0.408 nan 8.230 nan 0.000 0.447 139 A N -1.722 120.873 122.820 -0.375 0.000 2.251 139 A HA -0.026 4.294 4.320 -0.001 0.000 0.209 139 A C 2.082 179.545 177.584 -0.202 0.000 1.187 139 A CA 0.369 52.253 52.037 -0.255 0.000 0.823 139 A CB -0.229 18.866 19.000 0.157 0.000 0.846 139 A HN 0.306 nan 8.150 nan 0.000 0.486 140 E N 0.832 120.930 120.200 -0.170 0.000 2.110 140 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 140 E C 1.491 178.063 176.600 -0.047 0.000 0.988 140 E CA 1.027 57.380 56.400 -0.078 0.000 0.804 140 E CB 0.025 29.676 29.700 -0.081 0.000 0.745 140 E HN 0.423 nan 8.360 nan 0.000 0.458 141 R N -0.095 120.349 120.500 -0.094 0.000 2.480 141 R HA 0.059 4.398 4.340 -0.001 0.000 0.277 141 R C 0.730 177.091 176.300 0.103 0.000 1.008 141 R CA -0.029 56.077 56.100 0.010 0.000 1.090 141 R CB -0.108 30.203 30.300 0.020 0.000 1.234 141 R HN 0.292 nan 8.270 nan 0.000 0.549 142 Y N 1.755 122.135 120.300 0.134 0.000 2.153 142 Y HA -0.105 4.445 4.550 -0.000 0.000 0.289 142 Y C 1.527 177.491 175.900 0.107 0.000 1.127 142 Y CA 1.120 59.285 58.100 0.110 0.000 1.131 142 Y CB 0.128 38.634 38.460 0.077 0.000 0.995 142 Y HN 0.079 nan 8.280 nan 0.000 0.505 143 R N 0.000 120.656 120.500 0.260 0.000 2.786 143 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 143 R CA 0.000 56.200 56.100 0.168 0.000 0.921 143 R CB 0.000 30.379 30.300 0.131 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535