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 3g4s_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.258 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.197 55.300 -0.171 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.126 0.000 1.302 2 H N 1.835 120.887 119.070 -0.029 0.000 2.544 2 H HA 0.834 5.390 4.556 -0.000 0.000 0.342 2 H C -0.007 175.332 175.328 0.019 0.000 1.185 2 H CA -0.613 55.459 56.048 0.039 0.000 1.264 2 H CB 1.860 31.695 29.762 0.122 0.000 1.607 2 H HN 0.726 nan 8.280 nan 0.000 0.550 3 A N 3.090 126.035 122.820 0.209 0.000 2.316 3 A HA 0.296 4.616 4.320 -0.000 0.000 0.324 3 A C -0.622 177.048 177.584 0.143 0.000 1.375 3 A CA -0.557 51.552 52.037 0.121 0.000 0.882 3 A CB -0.038 19.017 19.000 0.091 0.000 1.152 3 A HN 0.503 nan 8.150 nan 0.000 0.512 4 L N 3.014 124.295 121.223 0.097 0.000 2.305 4 L HA 0.470 4.810 4.340 -0.000 0.000 0.281 4 L C -0.812 176.116 176.870 0.098 0.000 1.085 4 L CA -0.376 54.519 54.840 0.091 0.000 0.813 4 L CB 1.545 43.615 42.059 0.018 0.000 1.157 4 L HN 0.421 nan 8.230 nan 0.000 0.436 5 V N 3.869 123.859 119.914 0.125 0.000 2.488 5 V HA 0.178 4.298 4.120 -0.000 0.000 0.293 5 V C -0.041 176.128 176.094 0.124 0.000 1.027 5 V CA -0.706 61.666 62.300 0.120 0.000 0.862 5 V CB 1.597 33.489 31.823 0.115 0.000 1.008 5 V HN 0.757 nan 8.190 nan 0.000 0.428 6 Q N 3.676 123.548 119.800 0.120 0.000 2.271 6 Q HA 0.308 4.648 4.340 -0.000 0.000 0.273 6 Q C 0.023 176.088 176.000 0.108 0.000 1.051 6 Q CA 0.312 56.183 55.803 0.113 0.000 0.901 6 Q CB 0.771 29.567 28.738 0.097 0.000 1.174 6 Q HN 0.811 nan 8.270 nan 0.000 0.385 7 L N 3.176 124.460 121.223 0.100 0.000 2.781 7 L HA 0.324 4.664 4.340 -0.000 0.000 0.245 7 L C 0.416 177.330 176.870 0.074 0.000 1.118 7 L CA -0.001 54.879 54.840 0.066 0.000 0.918 7 L CB 0.448 42.497 42.059 -0.015 0.000 1.246 7 L HN 0.540 nan 8.230 nan 0.000 0.526 8 R N -0.324 120.249 120.500 0.121 0.000 2.664 8 R HA 0.504 4.844 4.340 -0.000 0.000 0.286 8 R C 0.142 176.498 176.300 0.092 0.000 0.967 8 R CA -0.493 55.693 56.100 0.145 0.000 0.933 8 R CB 1.681 32.155 30.300 0.291 0.000 1.146 8 R HN -0.039 nan 8.270 nan 0.000 0.468 9 G N 0.310 109.143 108.800 0.056 0.000 2.683 9 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.260 9 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.260 9 G C 0.604 175.467 174.900 -0.062 0.000 1.238 9 G CA -0.268 44.829 45.100 -0.004 0.000 0.934 9 G HN 0.831 nan 8.290 nan 0.000 0.534 10 E N -1.536 118.616 120.200 -0.081 0.000 2.230 10 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 10 E C 0.712 177.252 176.600 -0.100 0.000 0.987 10 E CA -0.035 56.297 56.400 -0.114 0.000 0.841 10 E CB -0.116 29.524 29.700 -0.098 0.000 0.783 10 E HN 0.134 nan 8.360 nan 0.000 0.481 11 V N 2.911 122.787 119.914 -0.064 0.000 2.655 11 V HA -0.085 4.035 4.120 -0.000 0.000 0.300 11 V C 0.750 176.828 176.094 -0.027 0.000 1.044 11 V CA 0.425 62.700 62.300 -0.042 0.000 1.095 11 V CB 0.299 32.107 31.823 -0.026 0.000 0.952 11 V HN 0.519 nan 8.190 nan 0.000 0.485 12 N N 0.602 119.290 118.700 -0.020 0.000 2.929 12 N HA -0.209 4.530 4.740 -0.000 0.000 0.234 12 N C 0.220 175.751 175.510 0.036 0.000 0.908 12 N CA 1.785 54.841 53.050 0.010 0.000 0.993 12 N CB -0.480 38.030 38.487 0.038 0.000 1.075 12 N HN 0.908 nan 8.380 nan 0.000 0.603 13 M N 0.524 120.095 119.600 -0.048 0.000 2.216 13 M HA 0.276 4.756 4.480 -0.000 0.000 0.356 13 M C 0.322 176.593 176.300 -0.049 0.000 1.205 13 M CA -0.356 54.857 55.300 -0.144 0.000 1.122 13 M CB 0.823 33.023 32.600 -0.667 0.000 1.571 13 M HN -0.014 nan 8.290 nan 0.000 0.464 14 H N 2.188 121.165 119.070 -0.155 0.000 3.073 14 H HA -0.049 4.507 4.556 -0.000 0.000 0.340 14 H C 0.645 175.904 175.328 -0.115 0.000 1.054 14 H CA 0.518 56.511 56.048 -0.091 0.000 1.372 14 H CB 0.516 30.259 29.762 -0.032 0.000 1.314 14 H HN 0.845 nan 8.280 nan 0.000 0.603 15 T N 1.140 115.705 114.554 0.019 0.000 2.821 15 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 15 T C 1.606 176.302 174.700 -0.007 0.000 1.046 15 T CA 1.419 63.507 62.100 -0.019 0.000 1.139 15 T CB -0.159 68.691 68.868 -0.030 0.000 0.871 15 T HN 0.724 nan 8.240 nan 0.000 0.454 16 D N 1.106 121.527 120.400 0.034 0.000 2.312 16 D HA -0.035 4.605 4.640 -0.000 0.000 0.211 16 D C 1.714 178.016 176.300 0.002 0.000 0.964 16 D CA 0.603 54.617 54.000 0.023 0.000 0.877 16 D CB -0.401 40.426 40.800 0.045 0.000 0.924 16 D HN 0.428 nan 8.370 nan 0.000 0.515 17 I N -0.348 120.217 120.570 -0.009 0.000 3.265 17 I HA -0.016 4.154 4.170 -0.000 0.000 0.282 17 I C 2.611 178.657 176.117 -0.119 0.000 1.207 17 I CA 0.056 61.323 61.300 -0.056 0.000 1.449 17 I CB -0.147 37.811 38.000 -0.070 0.000 1.121 17 I HN -0.061 nan 8.210 nan 0.000 0.442 18 Q N 0.922 120.640 119.800 -0.136 0.000 2.230 18 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 18 Q C 1.290 177.218 176.000 -0.119 0.000 0.963 18 Q CA 1.245 56.956 55.803 -0.154 0.000 0.866 18 Q CB 0.257 28.910 28.738 -0.142 0.000 0.931 18 Q HN 0.419 nan 8.270 nan 0.000 0.452 19 D N -0.753 119.596 120.400 -0.084 0.000 2.194 19 D HA -0.068 4.572 4.640 -0.000 0.000 0.204 19 D C 1.613 177.872 176.300 -0.069 0.000 0.964 19 D CA 1.113 55.070 54.000 -0.071 0.000 0.846 19 D CB -0.025 40.749 40.800 -0.043 0.000 0.962 19 D HN 0.180 nan 8.370 nan 0.000 0.490 20 T N 1.055 115.575 114.554 -0.057 0.000 2.777 20 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 20 T C 2.187 176.858 174.700 -0.048 0.000 1.040 20 T CA 0.357 62.432 62.100 -0.041 0.000 1.141 20 T CB -0.179 68.674 68.868 -0.025 0.000 0.868 20 T HN 0.104 nan 8.240 nan 0.000 0.444 21 L N 0.633 121.813 121.223 -0.072 0.000 2.083 21 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 21 L C 2.666 179.454 176.870 -0.137 0.000 1.083 21 L CA 1.446 56.238 54.840 -0.079 0.000 0.752 21 L CB -0.346 41.657 42.059 -0.095 0.000 0.899 21 L HN 0.357 nan 8.230 nan 0.000 0.433 22 E N -0.811 119.262 120.200 -0.212 0.000 2.216 22 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 22 E C 2.211 178.710 176.600 -0.169 0.000 0.988 22 E CA 0.787 56.955 56.400 -0.387 0.000 0.834 22 E CB 0.047 29.505 29.700 -0.404 0.000 0.772 22 E HN 0.477 nan 8.360 nan 0.000 0.479 23 M N 0.267 119.822 119.600 -0.074 0.000 2.319 23 M HA -0.059 4.421 4.480 -0.000 0.000 0.265 23 M C 1.253 177.575 176.300 0.037 0.000 1.068 23 M CA 0.966 56.260 55.300 -0.009 0.000 1.118 23 M CB 0.296 32.888 32.600 -0.014 0.000 1.395 23 M HN 0.054 nan 8.290 nan 0.000 0.435 24 L N 0.711 121.952 121.223 0.031 0.000 2.737 24 L HA 0.094 4.434 4.340 -0.000 0.000 0.236 24 L C 0.116 177.029 176.870 0.072 0.000 1.219 24 L CA -0.241 54.646 54.840 0.079 0.000 1.021 24 L CB -0.775 41.325 42.059 0.068 0.000 1.291 24 L HN 0.407 nan 8.230 nan 0.000 0.470 25 N N 0.806 119.558 118.700 0.086 0.000 2.681 25 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 25 N C -0.124 175.528 175.510 0.236 0.000 1.133 25 N CA 1.053 54.210 53.050 0.178 0.000 0.732 25 N CB -1.194 37.377 38.487 0.140 0.000 1.107 25 N HN 0.433 nan 8.380 nan 0.000 0.559 26 I N 0.180 120.817 120.570 0.112 0.000 2.362 26 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 26 I C 0.801 176.940 176.117 0.037 0.000 0.994 26 I CA -0.625 60.775 61.300 0.167 0.000 1.158 26 I CB 1.368 39.426 38.000 0.097 0.000 1.315 26 I HN -0.066 nan 8.210 nan 0.000 0.451 27 H N 2.718 121.841 119.070 0.089 0.000 2.657 27 H HA 0.296 4.852 4.556 -0.000 0.000 0.262 27 H C 0.133 175.528 175.328 0.111 0.000 0.965 27 H CA 0.265 56.375 56.048 0.103 0.000 1.184 27 H CB 0.345 30.212 29.762 0.174 0.000 1.443 27 H HN 0.526 nan 8.280 nan 0.000 0.462 28 H N -0.354 118.579 119.070 -0.228 0.000 2.630 28 H HA 0.454 5.009 4.556 -0.000 0.000 0.343 28 H C -0.315 174.851 175.328 -0.270 0.000 1.232 28 H CA -1.291 54.526 56.048 -0.385 0.000 1.294 28 H CB 2.017 31.332 29.762 -0.746 0.000 1.746 28 H HN -0.139 nan 8.280 nan 0.000 0.593 29 V N 1.825 121.725 119.914 -0.023 0.000 2.775 29 V HA -0.087 4.033 4.120 -0.000 0.000 0.299 29 V C 0.529 176.683 176.094 0.100 0.000 1.062 29 V CA -0.253 62.071 62.300 0.039 0.000 1.063 29 V CB 0.783 32.628 31.823 0.037 0.000 0.994 29 V HN 0.919 nan 8.190 nan 0.000 0.483 30 N N 0.884 119.670 118.700 0.144 0.000 2.878 30 N HA -0.183 4.557 4.740 -0.000 0.000 0.247 30 N C 0.072 175.739 175.510 0.263 0.000 1.021 30 N CA 0.934 54.092 53.050 0.180 0.000 0.873 30 N CB -1.470 37.107 38.487 0.149 0.000 1.128 30 N HN 0.902 nan 8.380 nan 0.000 0.571 31 H N -0.396 118.716 119.070 0.071 0.000 2.502 31 H HA 0.430 4.986 4.556 -0.000 0.000 0.327 31 H C -0.006 175.351 175.328 0.049 0.000 1.099 31 H CA -0.260 55.817 56.048 0.049 0.000 1.323 31 H CB 1.623 31.415 29.762 0.050 0.000 1.450 31 H HN 0.244 nan 8.280 nan 0.000 0.502 32 C N 3.480 122.832 119.300 0.087 0.000 2.456 32 C HA 0.533 4.993 4.460 -0.000 0.000 0.325 32 C C 0.132 175.140 174.990 0.029 0.000 1.217 32 C CA -0.119 58.934 59.018 0.059 0.000 1.687 32 C CB 1.384 29.147 27.740 0.039 0.000 2.270 32 C HN 0.839 nan 8.230 nan 0.000 0.499 33 T N 4.671 119.245 114.554 0.033 0.000 2.900 33 T HA 0.573 4.923 4.350 -0.000 0.000 0.295 33 T C -1.275 173.420 174.700 -0.007 0.000 1.044 33 T CA -0.439 61.668 62.100 0.010 0.000 0.995 33 T CB 0.887 69.767 68.868 0.022 0.000 1.072 33 T HN 0.657 nan 8.240 nan 0.000 0.473 34 L N 4.187 125.391 121.223 -0.031 0.000 2.259 34 L HA 0.631 4.971 4.340 -0.000 0.000 0.288 34 L C -0.086 176.710 176.870 -0.123 0.000 1.051 34 L CA -0.915 53.894 54.840 -0.052 0.000 0.824 34 L CB 1.272 43.303 42.059 -0.046 0.000 1.206 34 L HN 0.318 nan 8.230 nan 0.000 0.429 35 V N 6.363 126.180 119.914 -0.163 0.000 2.417 35 V HA 0.563 4.683 4.120 -0.000 0.000 0.291 35 V C -2.243 173.615 176.094 -0.394 0.000 1.024 35 V CA -2.080 59.995 62.300 -0.376 0.000 0.861 35 V CB 2.350 33.957 31.823 -0.360 0.000 0.985 35 V HN 0.448 nan 8.190 nan 0.000 0.436 36 P HA 0.233 nan 4.420 nan 0.000 0.272 36 P C -1.009 176.142 177.300 -0.247 0.000 1.240 36 P CA -0.052 62.856 63.100 -0.320 0.000 0.791 36 P CB 0.418 31.993 31.700 -0.207 0.000 0.978 37 E N 0.537 120.649 120.200 -0.147 0.000 2.167 37 E HA 0.210 4.560 4.350 -0.000 0.000 0.247 37 E C -0.267 176.334 176.600 0.001 0.000 0.961 37 E CA -0.199 56.140 56.400 -0.102 0.000 0.797 37 E CB 0.317 29.889 29.700 -0.213 0.000 1.182 37 E HN 0.424 nan 8.360 nan 0.000 0.437 38 T N 0.125 114.739 114.554 0.100 0.000 2.849 38 T HA 0.164 4.514 4.350 -0.000 0.000 0.272 38 T C 0.364 175.107 174.700 0.071 0.000 1.046 38 T CA -0.600 61.558 62.100 0.096 0.000 0.983 38 T CB 0.511 69.466 68.868 0.146 0.000 1.721 38 T HN 0.107 nan 8.240 nan 0.000 0.594 39 D N -0.037 120.390 120.400 0.045 0.000 2.323 39 D HA 0.310 4.950 4.640 -0.000 0.000 0.218 39 D C 2.080 178.388 176.300 0.013 0.000 0.973 39 D CA 0.562 54.577 54.000 0.026 0.000 0.890 39 D CB -0.307 40.498 40.800 0.010 0.000 1.011 39 D HN 0.467 nan 8.370 nan 0.000 0.499 40 A N -0.292 122.518 122.820 -0.017 0.000 1.929 40 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 40 A C 1.784 179.320 177.584 -0.079 0.000 1.176 40 A CA 0.981 52.965 52.037 -0.088 0.000 0.628 40 A CB -0.883 18.009 19.000 -0.180 0.000 0.816 40 A HN 0.304 nan 8.150 nan 0.000 0.444 41 Y N -1.089 119.198 120.300 -0.022 0.000 2.519 41 Y HA 0.001 4.551 4.550 -0.000 0.000 0.287 41 Y C 2.589 178.468 175.900 -0.034 0.000 1.128 41 Y CA 0.797 58.880 58.100 -0.029 0.000 1.282 41 Y CB 0.094 38.537 38.460 -0.029 0.000 1.027 41 Y HN 0.270 nan 8.280 nan 0.000 0.551 42 R N 0.091 120.673 120.500 0.136 0.000 2.073 42 R HA -0.089 4.251 4.340 -0.000 0.000 0.229 42 R C 2.246 178.572 176.300 0.042 0.000 1.120 42 R CA 1.318 57.467 56.100 0.081 0.000 0.967 42 R CB -0.547 29.794 30.300 0.068 0.000 0.862 42 R HN 0.351 nan 8.270 nan 0.000 0.436 43 G N -0.010 108.808 108.800 0.030 0.000 2.650 43 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.214 43 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.214 43 G C 1.332 176.229 174.900 -0.004 0.000 1.136 43 G CA -0.006 45.099 45.100 0.008 0.000 0.789 43 G HN 0.195 nan 8.290 nan 0.000 0.536 44 M N 0.658 120.263 119.600 0.008 0.000 2.248 44 M HA 0.011 4.491 4.480 -0.000 0.000 0.265 44 M C 2.756 179.033 176.300 -0.039 0.000 1.079 44 M CA 1.028 56.330 55.300 0.004 0.000 1.150 44 M CB -0.137 32.495 32.600 0.053 0.000 1.366 44 M HN 0.199 nan 8.290 nan 0.000 0.433 45 V N -1.991 117.867 119.914 -0.092 0.000 2.809 45 V HA 0.006 4.126 4.120 -0.000 0.000 0.256 45 V C 2.175 178.085 176.094 -0.307 0.000 1.080 45 V CA 1.527 63.654 62.300 -0.288 0.000 1.102 45 V CB -1.473 30.050 31.823 -0.501 0.000 0.705 45 V HN 0.326 nan 8.190 nan 0.000 0.475 46 A N 0.574 123.311 122.820 -0.139 0.000 1.930 46 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 46 A C 2.320 179.887 177.584 -0.027 0.000 1.176 46 A CA 1.599 53.605 52.037 -0.051 0.000 0.632 46 A CB -0.454 18.545 19.000 -0.001 0.000 0.819 46 A HN 0.573 nan 8.150 nan 0.000 0.445 47 K N -0.436 119.951 120.400 -0.022 0.000 2.288 47 K HA 0.036 4.356 4.320 -0.000 0.000 0.201 47 K C 0.957 177.585 176.600 0.047 0.000 1.048 47 K CA 1.078 57.367 56.287 0.005 0.000 0.956 47 K CB 0.034 32.536 32.500 0.003 0.000 0.746 47 K HN 0.225 nan 8.250 nan 0.000 0.461 48 V N 1.460 121.389 119.914 0.025 0.000 3.647 48 V HA -0.076 4.044 4.120 -0.000 0.000 0.279 48 V C 1.740 177.877 176.094 0.073 0.000 1.314 48 V CA 0.292 62.652 62.300 0.099 0.000 1.125 48 V CB -0.303 31.535 31.823 0.026 0.000 0.907 48 V HN 0.447 nan 8.190 nan 0.000 0.434 49 N N 2.060 120.759 118.700 -0.002 0.000 2.106 49 N HA -0.290 4.450 4.740 -0.000 0.000 0.200 49 N C 1.266 176.757 175.510 -0.032 0.000 1.014 49 N CA 2.525 55.599 53.050 0.041 0.000 0.891 49 N CB -0.091 38.423 38.487 0.046 0.000 1.069 49 N HN 0.529 nan 8.380 nan 0.000 0.490 50 D N -1.181 119.080 120.400 -0.233 0.000 2.371 50 D HA -0.087 4.553 4.640 -0.000 0.000 0.221 50 D C 0.710 176.652 176.300 -0.596 0.000 0.986 50 D CA 0.606 54.322 54.000 -0.474 0.000 0.899 50 D CB -0.151 40.224 40.800 -0.709 0.000 0.902 50 D HN 0.453 nan 8.370 nan 0.000 0.530 51 F N -0.056 119.885 119.950 -0.015 0.000 2.706 51 F HA 0.197 4.724 4.527 -0.000 0.000 0.313 51 F C 0.717 176.520 175.800 0.005 0.000 1.096 51 F CA -0.374 57.617 58.000 -0.014 0.000 1.219 51 F CB 0.824 39.811 39.000 -0.022 0.000 1.051 51 F HN -0.268 nan 8.300 nan 0.000 0.568 52 V N -0.311 119.694 119.914 0.151 0.000 3.165 52 V HA 0.917 5.037 4.120 -0.000 0.000 0.307 52 V C -1.256 174.939 176.094 0.169 0.000 1.281 52 V CA -0.875 61.514 62.300 0.149 0.000 1.056 52 V CB 2.084 33.979 31.823 0.120 0.000 1.178 52 V HN -0.083 nan 8.190 nan 0.000 0.475 53 A N 1.207 124.176 122.820 0.248 0.000 2.491 53 A HA 0.815 5.135 4.320 -0.000 0.000 0.293 53 A C -1.239 176.595 177.584 0.416 0.000 1.047 53 A CA -0.270 51.956 52.037 0.316 0.000 0.735 53 A CB 1.008 20.211 19.000 0.338 0.000 1.281 53 A HN 1.444 nan 8.150 nan 0.000 0.398 54 F N 0.449 120.435 119.950 0.059 0.000 2.692 54 F HA 0.987 5.514 4.527 -0.000 0.000 0.320 54 F C 0.232 175.994 175.800 -0.064 0.000 1.123 54 F CA -0.514 57.480 58.000 -0.010 0.000 0.961 54 F CB 1.382 40.313 39.000 -0.115 0.000 1.383 54 F HN 1.576 nan 8.300 nan 0.000 0.483 55 G N 0.205 108.975 108.800 -0.049 0.000 2.339 55 G HA2 0.243 4.203 3.960 -0.000 0.000 0.302 55 G HA3 0.243 4.203 3.960 -0.000 0.000 0.302 55 G C -2.426 172.521 174.900 0.079 0.000 1.425 55 G CA -1.086 43.897 45.100 -0.194 0.000 0.899 55 G HN 0.955 nan 8.290 nan 0.000 0.619 56 E N 1.368 121.686 120.200 0.197 0.000 2.194 56 E HA 0.401 4.751 4.350 -0.000 0.000 0.284 56 E C -1.907 174.752 176.600 0.098 0.000 1.035 56 E CA -1.646 54.887 56.400 0.222 0.000 0.836 56 E CB 1.418 31.237 29.700 0.198 0.000 1.070 56 E HN 0.263 nan 8.360 nan 0.000 0.401 57 P HA 0.044 nan 4.420 nan 0.000 0.276 57 P C -0.755 176.563 177.300 0.031 0.000 1.261 57 P CA -0.493 62.631 63.100 0.040 0.000 0.800 57 P CB 0.984 32.703 31.700 0.032 0.000 1.066 58 S N -0.372 115.342 115.700 0.023 0.000 2.586 58 S HA 0.115 4.585 4.470 -0.000 0.000 0.274 58 S C 1.318 175.933 174.600 0.025 0.000 1.281 58 S CA -0.359 57.855 58.200 0.024 0.000 1.035 58 S CB 1.216 64.427 63.200 0.019 0.000 0.962 58 S HN 0.436 nan 8.310 nan 0.000 0.512 59 Q N 0.990 120.812 119.800 0.036 0.000 2.197 59 Q HA -0.188 4.152 4.340 -0.000 0.000 0.207 59 Q C 1.724 177.743 176.000 0.032 0.000 0.984 59 Q CA 2.102 57.932 55.803 0.045 0.000 0.869 59 Q CB -0.268 28.514 28.738 0.073 0.000 0.906 59 Q HN 0.898 nan 8.270 nan 0.000 0.426 60 E N -1.215 119.000 120.200 0.024 0.000 2.015 60 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 60 E C 1.946 178.553 176.600 0.011 0.000 0.991 60 E CA 1.707 58.117 56.400 0.016 0.000 0.802 60 E CB -0.048 29.660 29.700 0.012 0.000 0.759 60 E HN 0.413 nan 8.360 nan 0.000 0.447 61 T N 1.874 116.433 114.554 0.009 0.000 2.708 61 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 61 T C 1.881 176.584 174.700 0.004 0.000 1.037 61 T CA 0.873 62.976 62.100 0.005 0.000 1.146 61 T CB -0.314 68.556 68.868 0.003 0.000 0.865 61 T HN 0.022 nan 8.240 nan 0.000 0.435 62 L N 1.343 122.570 121.223 0.007 0.000 2.079 62 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 62 L C 2.281 179.152 176.870 0.001 0.000 1.081 62 L CA 1.762 56.604 54.840 0.003 0.000 0.752 62 L CB -0.584 41.477 42.059 0.002 0.000 0.896 62 L HN 0.273 nan 8.230 nan 0.000 0.433 63 E N -1.487 118.718 120.200 0.007 0.000 2.106 63 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 63 E C 1.872 178.474 176.600 0.003 0.000 0.984 63 E CA 1.628 58.034 56.400 0.009 0.000 0.806 63 E CB -0.054 29.656 29.700 0.016 0.000 0.750 63 E HN 0.562 nan 8.360 nan 0.000 0.458 64 T N 0.332 114.887 114.554 0.000 0.000 2.857 64 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 64 T C 2.063 176.756 174.700 -0.012 0.000 1.048 64 T CA 0.721 62.818 62.100 -0.005 0.000 1.139 64 T CB -0.099 68.766 68.868 -0.005 0.000 0.874 64 T HN -0.036 nan 8.240 nan 0.000 0.455 65 V N 1.741 121.649 119.914 -0.011 0.000 2.244 65 V HA -0.107 4.013 4.120 -0.000 0.000 0.244 65 V C 2.538 178.615 176.094 -0.029 0.000 1.042 65 V CA 1.483 63.773 62.300 -0.017 0.000 1.006 65 V CB -0.788 31.028 31.823 -0.012 0.000 0.641 65 V HN 0.400 nan 8.190 nan 0.000 0.446 66 L N 0.155 121.362 121.223 -0.027 0.000 2.089 66 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 66 L C 2.689 179.531 176.870 -0.048 0.000 1.079 66 L CA 1.705 56.522 54.840 -0.038 0.000 0.758 66 L CB -0.801 41.246 42.059 -0.020 0.000 0.891 66 L HN 0.407 nan 8.230 nan 0.000 0.433 67 A N -1.246 121.556 122.820 -0.029 0.000 1.877 67 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 67 A C 2.438 179.994 177.584 -0.047 0.000 1.186 67 A CA 2.522 54.543 52.037 -0.028 0.000 0.620 67 A CB -0.752 18.242 19.000 -0.011 0.000 0.822 67 A HN 0.386 nan 8.150 nan 0.000 0.443 68 T N -2.639 111.888 114.554 -0.045 0.000 3.044 68 T HA 0.056 4.406 4.350 -0.000 0.000 0.255 68 T C 1.754 176.416 174.700 -0.064 0.000 1.073 68 T CA 0.687 62.756 62.100 -0.051 0.000 1.125 68 T CB -0.117 68.726 68.868 -0.041 0.000 0.908 68 T HN 0.305 nan 8.240 nan 0.000 0.480 69 R N 0.716 121.176 120.500 -0.068 0.000 2.373 69 R HA 0.504 4.844 4.340 -0.000 0.000 0.221 69 R C 0.739 176.971 176.300 -0.114 0.000 0.893 69 R CA 0.036 56.088 56.100 -0.080 0.000 1.049 69 R CB -0.177 30.087 30.300 -0.060 0.000 1.119 69 R HN 0.366 nan 8.270 nan 0.000 0.535 70 A N 1.439 124.183 122.820 -0.128 0.000 2.371 70 A HA 0.406 4.726 4.320 -0.000 0.000 0.257 70 A C -0.241 177.198 177.584 -0.241 0.000 1.089 70 A CA -0.006 51.930 52.037 -0.168 0.000 0.794 70 A CB 0.673 19.579 19.000 -0.157 0.000 1.029 70 A HN 0.129 nan 8.150 nan 0.000 0.488 71 E N 1.219 121.261 120.200 -0.264 0.000 2.416 71 E HA 0.449 4.799 4.350 -0.000 0.000 0.273 71 E C -2.659 173.725 176.600 -0.361 0.000 0.935 71 E CA -1.895 54.317 56.400 -0.313 0.000 0.784 71 E CB 1.995 31.570 29.700 -0.209 0.000 1.301 71 E HN 0.433 nan 8.360 nan 0.000 0.454 72 P HA 0.010 nan 4.420 nan 0.000 0.282 72 P C 0.385 177.622 177.300 -0.105 0.000 1.286 72 P CA -0.359 62.578 63.100 -0.271 0.000 0.777 72 P CB 0.537 32.160 31.700 -0.129 0.000 1.184 73 L N -0.636 120.582 121.223 -0.009 0.000 2.156 73 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 73 L C 0.368 177.233 176.870 -0.008 0.000 1.095 73 L CA 2.008 56.850 54.840 0.002 0.000 0.770 73 L CB -0.321 41.763 42.059 0.042 0.000 0.914 73 L HN 0.320 nan 8.230 nan 0.000 0.439 74 E N -1.542 118.661 120.200 0.004 0.000 2.274 74 E HA 0.567 4.917 4.350 -0.000 0.000 0.269 74 E C -0.703 175.899 176.600 0.003 0.000 0.891 74 E CA -0.054 56.347 56.400 0.001 0.000 0.784 74 E CB 1.465 31.177 29.700 0.019 0.000 1.225 74 E HN 0.168 nan 8.360 nan 0.000 0.412 75 G N 1.897 110.686 108.800 -0.017 0.000 2.333 75 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.330 75 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.330 75 G C -0.504 174.367 174.900 -0.048 0.000 1.465 75 G CA -0.598 44.493 45.100 -0.015 0.000 0.996 75 G HN 0.554 nan 8.290 nan 0.000 0.655 76 D N -0.199 120.180 120.400 -0.035 0.000 2.392 76 D HA 0.325 4.965 4.640 -0.000 0.000 0.206 76 D C 1.580 177.839 176.300 -0.068 0.000 1.046 76 D CA 0.840 54.811 54.000 -0.047 0.000 0.865 76 D CB 0.409 41.196 40.800 -0.021 0.000 0.969 76 D HN 0.876 nan 8.370 nan 0.000 0.509 77 A N 0.916 123.697 122.820 -0.065 0.000 2.536 77 A HA 0.038 4.358 4.320 -0.000 0.000 0.234 77 A C -0.143 177.327 177.584 -0.190 0.000 1.076 77 A CA 0.284 52.274 52.037 -0.078 0.000 0.769 77 A CB 0.182 19.192 19.000 0.017 0.000 1.020 77 A HN 0.143 nan 8.150 nan 0.000 0.508 78 D N -0.684 119.638 120.400 -0.129 0.000 2.341 78 D HA 0.415 5.055 4.640 -0.000 0.000 0.245 78 D C -0.566 175.577 176.300 -0.262 0.000 1.106 78 D CA 0.324 54.236 54.000 -0.146 0.000 0.905 78 D CB 1.055 41.829 40.800 -0.042 0.000 1.202 78 D HN 0.161 nan 8.370 nan 0.000 0.426 79 V N 3.079 122.833 119.914 -0.266 0.000 2.257 79 V HA 0.253 4.373 4.120 -0.000 0.000 0.269 79 V C -0.521 175.563 176.094 -0.017 0.000 1.040 79 V CA -0.591 61.546 62.300 -0.271 0.000 0.813 79 V CB 0.442 32.011 31.823 -0.422 0.000 1.065 79 V HN 0.567 nan 8.190 nan 0.000 0.457 80 D N 1.388 121.860 120.400 0.120 0.000 2.506 80 D HA 0.320 4.960 4.640 -0.000 0.000 0.254 80 D C 0.737 177.146 176.300 0.182 0.000 1.089 80 D CA -0.810 53.264 54.000 0.123 0.000 1.050 80 D CB 0.855 41.718 40.800 0.105 0.000 1.221 80 D HN 0.121 nan 8.370 nan 0.000 0.589 81 D N -0.437 120.041 120.400 0.130 0.000 2.133 81 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 81 D C 1.380 177.763 176.300 0.139 0.000 0.997 81 D CA 1.143 55.218 54.000 0.126 0.000 0.840 81 D CB 0.125 40.975 40.800 0.084 0.000 0.947 81 D HN 0.624 nan 8.370 nan 0.000 0.452 82 E N -0.440 119.840 120.200 0.134 0.000 2.150 82 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 82 E C 1.980 178.666 176.600 0.143 0.000 0.985 82 E CA 0.569 57.036 56.400 0.111 0.000 0.814 82 E CB -0.044 29.713 29.700 0.094 0.000 0.752 82 E HN 0.331 nan 8.360 nan 0.000 0.466 83 W N 0.545 121.893 121.300 0.080 0.000 2.378 83 W HA -0.202 4.458 4.660 -0.000 0.000 0.313 83 W C 2.084 178.702 176.519 0.164 0.000 1.197 83 W CA 1.531 58.952 57.345 0.126 0.000 1.304 83 W CB -0.414 29.084 29.460 0.063 0.000 1.148 83 W HN -0.144 nan 8.180 nan 0.000 0.494 84 V N 1.583 121.781 119.914 0.473 0.000 2.250 84 V HA -0.396 3.724 4.120 -0.000 0.000 0.250 84 V C 2.469 178.656 176.094 0.154 0.000 1.060 84 V CA 2.540 65.065 62.300 0.375 0.000 1.030 84 V CB -2.016 29.991 31.823 0.306 0.000 0.643 84 V HN 0.362 nan 8.190 nan 0.000 0.445 85 A N -0.717 122.162 122.820 0.099 0.000 1.948 85 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 85 A C 2.154 179.693 177.584 -0.075 0.000 1.177 85 A CA 2.259 54.308 52.037 0.021 0.000 0.636 85 A CB -0.477 18.536 19.000 0.021 0.000 0.815 85 A HN 0.694 nan 8.150 nan 0.000 0.449 86 E N -2.348 117.756 120.200 -0.160 0.000 2.447 86 E HA 0.018 4.368 4.350 -0.000 0.000 0.195 86 E C 1.246 177.511 176.600 -0.558 0.000 1.028 86 E CA 0.308 56.506 56.400 -0.337 0.000 0.876 86 E CB 0.073 29.540 29.700 -0.389 0.000 0.885 86 E HN 0.790 nan 8.360 nan 0.000 0.500 87 H N -0.812 118.011 119.070 -0.411 0.000 2.521 87 H HA 0.153 4.709 4.556 -0.000 0.000 0.267 87 H C 0.870 176.086 175.328 -0.187 0.000 0.963 87 H CA 0.431 56.242 56.048 -0.396 0.000 1.175 87 H CB 0.671 29.959 29.762 -0.791 0.000 1.450 87 H HN -0.021 nan 8.280 nan 0.000 0.472 88 T N 1.418 115.985 114.554 0.021 0.000 0.000 88 T HA 0.014 4.364 4.350 -0.000 0.000 0.000 88 T C 0.826 175.478 174.700 -0.080 0.000 0.000 88 T CA -0.160 61.985 62.100 0.075 0.000 0.000 88 T CB 0.912 69.918 68.868 0.229 0.000 0.000 88 T HN 0.198 nan 8.240 nan 0.000 0.000 89 D N -0.341 119.906 120.400 -0.254 0.000 2.368 89 D HA 0.172 4.812 4.640 -0.000 0.000 0.218 89 D C -0.535 175.246 176.300 -0.865 0.000 1.112 89 D CA 0.296 53.978 54.000 -0.530 0.000 0.834 89 D CB 0.271 40.710 40.800 -0.603 0.000 0.953 89 D HN 0.443 nan 8.370 nan 0.000 0.505 90 Y N 0.050 120.381 120.300 0.052 0.000 2.587 90 Y HA 0.193 4.743 4.550 -0.000 0.000 0.337 90 Y C 1.375 177.302 175.900 0.045 0.000 1.065 90 Y CA -1.055 57.079 58.100 0.057 0.000 1.126 90 Y CB 1.331 39.839 38.460 0.081 0.000 1.279 90 Y HN -0.305 nan 8.280 nan 0.000 0.489 91 D N -0.080 120.441 120.400 0.202 0.000 2.183 91 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 91 D C -0.078 176.291 176.300 0.114 0.000 0.962 91 D CA 1.371 55.439 54.000 0.113 0.000 0.849 91 D CB 0.217 41.068 40.800 0.084 0.000 0.978 91 D HN 0.684 nan 8.370 nan 0.000 0.488 92 D N -0.988 119.497 120.400 0.141 0.000 2.798 92 D HA 0.147 4.787 4.640 -0.000 0.000 0.308 92 D C 1.221 177.600 176.300 0.131 0.000 1.187 92 D CA -0.672 53.399 54.000 0.117 0.000 1.033 92 D CB 0.666 41.513 40.800 0.078 0.000 1.445 92 D HN -0.157 nan 8.370 nan 0.000 0.550 93 I N 0.223 120.854 120.570 0.101 0.000 2.315 93 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 93 I C 2.176 178.326 176.117 0.056 0.000 1.117 93 I CA 1.095 62.447 61.300 0.085 0.000 1.404 93 I CB -0.279 37.758 38.000 0.063 0.000 1.071 93 I HN 0.243 nan 8.210 nan 0.000 0.419 94 S N 0.905 116.635 115.700 0.050 0.000 2.382 94 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 94 S C 2.101 176.724 174.600 0.037 0.000 1.027 94 S CA 1.379 59.603 58.200 0.040 0.000 0.991 94 S CB -0.637 62.581 63.200 0.029 0.000 0.823 94 S HN 0.646 nan 8.310 nan 0.000 0.469 95 G N 0.908 109.726 108.800 0.031 0.000 2.484 95 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.218 95 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.218 95 G C 1.311 175.960 174.900 -0.417 0.000 1.130 95 G CA 0.424 45.507 45.100 -0.027 0.000 0.784 95 G HN 0.404 nan 8.290 nan 0.000 0.543 96 L N 0.979 122.045 121.223 -0.263 0.000 2.084 96 L HA 0.412 4.752 4.340 -0.000 0.000 0.202 96 L C 2.992 179.739 176.870 -0.206 0.000 1.074 96 L CA 1.884 56.529 54.840 -0.324 0.000 0.757 96 L CB -0.766 41.292 42.059 -0.003 0.000 0.918 96 L HN 0.145 nan 8.230 nan 0.000 0.444 97 A N -0.801 121.974 122.820 -0.075 0.000 1.940 97 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 97 A C 2.264 179.831 177.584 -0.028 0.000 1.176 97 A CA 2.121 54.138 52.037 -0.033 0.000 0.631 97 A CB -1.179 17.828 19.000 0.012 0.000 0.814 97 A HN 0.577 nan 8.150 nan 0.000 0.446 98 F N 0.650 120.513 119.950 -0.145 0.000 2.128 98 F HA 0.107 4.634 4.527 -0.000 0.000 0.295 98 F C 2.481 178.195 175.800 -0.143 0.000 1.100 98 F CA 1.032 58.960 58.000 -0.120 0.000 1.260 98 F CB -0.481 38.458 39.000 -0.102 0.000 1.009 98 F HN 0.223 nan 8.300 nan 0.000 0.476 99 A N 0.557 123.200 122.820 -0.295 0.000 1.972 99 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 99 A C 2.271 179.691 177.584 -0.273 0.000 1.169 99 A CA 1.683 53.518 52.037 -0.336 0.000 0.635 99 A CB -1.142 17.595 19.000 -0.438 0.000 0.810 99 A HN 0.509 nan 8.150 nan 0.000 0.446 100 L N -1.060 120.026 121.223 -0.228 0.000 2.093 100 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 100 L C 2.496 179.260 176.870 -0.176 0.000 1.085 100 L CA 0.875 55.623 54.840 -0.154 0.000 0.755 100 L CB -0.353 41.643 42.059 -0.106 0.000 0.904 100 L HN 0.361 nan 8.230 nan 0.000 0.435 101 L N -0.748 120.338 121.223 -0.228 0.000 2.109 101 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 101 L C 2.637 179.337 176.870 -0.285 0.000 1.086 101 L CA 1.306 56.013 54.840 -0.223 0.000 0.760 101 L CB -0.286 41.656 42.059 -0.194 0.000 0.910 101 L HN 0.333 nan 8.230 nan 0.000 0.437 102 S N -1.347 114.085 115.700 -0.445 0.000 2.562 102 S HA -0.042 4.428 4.470 -0.000 0.000 0.221 102 S C 0.515 174.979 174.600 -0.227 0.000 0.975 102 S CA -0.024 57.933 58.200 -0.404 0.000 0.918 102 S CB -0.149 62.656 63.200 -0.657 0.000 0.772 102 S HN 0.459 nan 8.310 nan 0.000 0.531 103 E N -0.052 120.033 120.200 -0.191 0.000 2.264 103 E HA -0.194 4.156 4.350 -0.000 0.000 0.223 103 E C 0.291 176.851 176.600 -0.066 0.000 1.220 103 E CA 0.639 56.972 56.400 -0.112 0.000 0.692 103 E CB -1.454 28.191 29.700 -0.092 0.000 1.203 103 E HN 0.590 nan 8.360 nan 0.000 0.384 104 E N -0.373 119.791 120.200 -0.060 0.000 2.244 104 E HA 0.142 4.492 4.350 -0.000 0.000 0.196 104 E C 0.453 177.082 176.600 0.048 0.000 0.939 104 E CA 1.275 57.678 56.400 0.005 0.000 0.884 104 E CB 0.890 30.606 29.700 0.028 0.000 0.850 104 E HN 0.186 nan 8.360 nan 0.000 0.481 105 T N -1.122 113.461 114.554 0.047 0.000 2.864 105 T HA 0.515 4.865 4.350 -0.000 0.000 0.299 105 T C -0.802 173.927 174.700 0.049 0.000 1.166 105 T CA -0.302 61.849 62.100 0.086 0.000 1.007 105 T CB 1.223 70.206 68.868 0.192 0.000 1.219 105 T HN 0.172 nan 8.240 nan 0.000 0.506 106 T N 0.622 115.214 114.554 0.063 0.000 2.938 106 T HA 0.560 4.910 4.350 -0.000 0.000 0.285 106 T C 1.520 176.257 174.700 0.063 0.000 1.028 106 T CA -0.899 61.226 62.100 0.042 0.000 1.005 106 T CB 0.761 69.654 68.868 0.043 0.000 1.157 106 T HN 0.441 nan 8.240 nan 0.000 0.550 107 L N -0.171 121.077 121.223 0.043 0.000 2.141 107 L HA 0.047 4.387 4.340 -0.000 0.000 0.209 107 L C 3.209 180.118 176.870 0.065 0.000 1.094 107 L CA 0.996 55.866 54.840 0.050 0.000 0.763 107 L CB -0.457 41.611 42.059 0.016 0.000 0.908 107 L HN 0.659 nan 8.230 nan 0.000 0.437 108 R N 0.163 120.698 120.500 0.059 0.000 2.073 108 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 108 R C 2.138 178.484 176.300 0.078 0.000 1.134 108 R CA 1.442 57.580 56.100 0.062 0.000 0.952 108 R CB -0.257 30.077 30.300 0.057 0.000 0.850 108 R HN 0.399 nan 8.270 nan 0.000 0.433 109 E N 0.165 120.413 120.200 0.081 0.000 2.267 109 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 109 E C 1.205 177.869 176.600 0.106 0.000 0.998 109 E CA 0.808 57.259 56.400 0.086 0.000 0.830 109 E CB 0.182 29.935 29.700 0.088 0.000 0.751 109 E HN 0.259 nan 8.360 nan 0.000 0.491 110 Q N -0.938 118.944 119.800 0.135 0.000 2.198 110 Q HA 0.149 4.489 4.340 -0.000 0.000 0.209 110 Q C 0.827 176.960 176.000 0.221 0.000 0.848 110 Q CA 0.472 56.383 55.803 0.180 0.000 0.974 110 Q CB 1.315 30.194 28.738 0.235 0.000 1.115 110 Q HN 0.347 nan 8.270 nan 0.000 0.494 111 G N 1.067 109.972 108.800 0.176 0.000 2.147 111 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 111 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 111 G C -0.124 174.893 174.900 0.195 0.000 1.005 111 G CA 0.186 45.408 45.100 0.202 0.000 0.713 111 G HN 0.296 nan 8.290 nan 0.000 0.515 112 L N 0.413 121.704 121.223 0.113 0.000 2.330 112 L HA 0.697 5.037 4.340 -0.000 0.000 0.271 112 L C 1.058 177.920 176.870 -0.014 0.000 1.013 112 L CA -0.749 54.090 54.840 -0.001 0.000 0.816 112 L CB 1.935 43.984 42.059 -0.017 0.000 1.287 112 L HN 0.175 nan 8.230 nan 0.000 0.435 113 S N 1.737 117.400 115.700 -0.062 0.000 2.549 113 S HA 0.177 4.647 4.470 -0.000 0.000 0.283 113 S C -1.759 172.817 174.600 -0.040 0.000 1.320 113 S CA -0.946 57.222 58.200 -0.053 0.000 1.058 113 S CB 0.710 63.856 63.200 -0.090 0.000 0.882 113 S HN 0.388 nan 8.310 nan 0.000 0.498 114 P HA 0.122 nan 4.420 nan 0.000 0.247 114 P C -0.384 176.909 177.300 -0.012 0.000 1.225 114 P CA 0.495 63.595 63.100 0.000 0.000 0.768 114 P CB 0.035 31.753 31.700 0.031 0.000 1.020 115 T N 0.819 115.345 114.554 -0.047 0.000 2.812 115 T HA 0.437 4.787 4.350 -0.000 0.000 0.282 115 T C -0.313 174.301 174.700 -0.144 0.000 0.990 115 T CA -0.441 61.610 62.100 -0.082 0.000 0.960 115 T CB 0.918 69.732 68.868 -0.090 0.000 0.948 115 T HN -0.147 nan 8.240 nan 0.000 0.438 116 L N 4.411 125.558 121.223 -0.126 0.000 2.287 116 L HA 0.427 4.767 4.340 -0.000 0.000 0.280 116 L C 0.633 177.398 176.870 -0.175 0.000 1.055 116 L CA -0.724 54.040 54.840 -0.128 0.000 0.863 116 L CB 0.309 42.327 42.059 -0.069 0.000 1.245 116 L HN 0.421 nan 8.230 nan 0.000 0.432 117 R N 4.499 124.830 120.500 -0.281 0.000 2.387 117 R HA 0.301 4.641 4.340 -0.000 0.000 0.321 117 R C -0.530 175.710 176.300 -0.099 0.000 1.174 117 R CA -0.174 55.709 56.100 -0.361 0.000 1.002 117 R CB -0.196 29.831 30.300 -0.455 0.000 1.028 117 R HN 0.523 nan 8.270 nan 0.000 0.482 118 L N 1.739 122.959 121.223 -0.005 0.000 2.418 118 L HA 0.265 4.605 4.340 -0.000 0.000 0.265 118 L C 0.669 177.608 176.870 0.115 0.000 1.143 118 L CA -0.835 54.041 54.840 0.060 0.000 0.809 118 L CB 0.326 42.426 42.059 0.068 0.000 1.124 118 L HN 0.498 nan 8.230 nan 0.000 0.456 119 H N 1.787 120.873 119.070 0.025 0.000 2.582 119 H HA 0.253 4.809 4.556 -0.000 0.000 0.345 119 H C -2.363 172.986 175.328 0.036 0.000 1.104 119 H CA -1.385 54.680 56.048 0.029 0.000 1.390 119 H CB 1.285 31.054 29.762 0.011 0.000 1.461 119 H HN 0.275 nan 8.280 nan 0.000 0.551 120 P HA -0.017 nan 4.420 nan 0.000 0.264 120 P C -2.485 174.818 177.300 0.004 0.000 1.183 120 P CA -0.700 62.324 63.100 -0.127 0.000 0.763 120 P CB 0.063 31.623 31.700 -0.234 0.000 0.807 121 P HA -0.110 nan 4.420 nan 0.000 0.259 121 P C -0.443 176.874 177.300 0.028 0.000 1.163 121 P CA 0.770 63.893 63.100 0.038 0.000 0.760 121 P CB 0.441 32.154 31.700 0.022 0.000 0.762 122 R N 2.879 123.414 120.500 0.058 0.000 2.272 122 R HA 0.386 4.726 4.340 -0.000 0.000 0.334 122 R C 1.434 177.742 176.300 0.013 0.000 1.117 122 R CA 0.548 56.674 56.100 0.044 0.000 0.966 122 R CB -0.180 30.146 30.300 0.042 0.000 1.049 122 R HN 0.845 nan 8.270 nan 0.000 0.477 123 G N 1.479 110.278 108.800 -0.002 0.000 2.211 123 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.201 123 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.201 123 G C 0.387 175.270 174.900 -0.028 0.000 0.997 123 G CA -0.487 44.608 45.100 -0.009 0.000 0.652 123 G HN 1.101 nan 8.290 nan 0.000 0.500 124 G N 0.092 108.857 108.800 -0.058 0.000 2.731 124 G HA2 0.244 4.204 3.960 -0.000 0.000 0.686 124 G HA3 0.244 4.204 3.960 -0.000 0.000 0.686 124 G C 0.056 174.910 174.900 -0.077 0.000 1.395 124 G CA 0.446 45.462 45.100 -0.140 0.000 0.870 124 G HN 1.881 nan 8.290 nan 0.000 0.591 125 H N -0.049 119.031 119.070 0.016 0.000 2.309 125 H HA 0.460 5.016 4.556 -0.000 0.000 0.341 125 H C 0.247 175.588 175.328 0.020 0.000 1.677 125 H CA 0.137 56.194 56.048 0.015 0.000 1.440 125 H CB 0.925 30.701 29.762 0.022 0.000 1.693 125 H HN 0.371 nan 8.280 nan 0.000 0.608 126 D N -0.835 119.701 120.400 0.227 0.000 2.339 126 D HA 0.202 4.842 4.640 -0.000 0.000 0.217 126 D C 0.656 177.040 176.300 0.140 0.000 1.050 126 D CA 0.963 55.045 54.000 0.136 0.000 0.856 126 D CB 0.446 41.296 40.800 0.085 0.000 0.922 126 D HN 0.822 nan 8.370 nan 0.000 0.518 127 G N 0.363 109.267 108.800 0.172 0.000 3.239 127 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.666 127 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.666 127 G C 0.383 175.270 174.900 -0.021 0.000 1.313 127 G CA -0.332 44.836 45.100 0.114 0.000 1.001 127 G HN 0.158 nan 8.290 nan 0.000 0.573 128 V N -0.652 119.230 119.914 -0.054 0.000 3.630 128 V HA 0.315 4.435 4.120 -0.000 0.000 0.273 128 V C 1.758 177.802 176.094 -0.083 0.000 1.248 128 V CA 1.701 63.942 62.300 -0.099 0.000 1.170 128 V CB -0.235 31.547 31.823 -0.069 0.000 0.899 128 V HN 0.620 nan 8.190 nan 0.000 0.457 129 K N -0.972 119.373 120.400 -0.091 0.000 2.287 129 K HA 0.275 4.595 4.320 -0.000 0.000 0.199 129 K C 0.525 176.918 176.600 -0.345 0.000 1.061 129 K CA 0.217 56.371 56.287 -0.221 0.000 0.976 129 K CB 0.217 32.556 32.500 -0.268 0.000 0.898 129 K HN 0.531 nan 8.250 nan 0.000 0.492 130 H N 0.441 119.486 119.070 -0.042 0.000 2.573 130 H HA 0.279 4.835 4.556 -0.000 0.000 0.351 130 H C -2.315 172.977 175.328 -0.060 0.000 1.163 130 H CA -2.273 53.747 56.048 -0.047 0.000 1.205 130 H CB 1.520 31.265 29.762 -0.029 0.000 1.605 130 H HN -0.031 nan 8.280 nan 0.000 0.525 131 P HA -0.000 nan 4.420 nan 0.000 0.293 131 P C 0.962 178.248 177.300 -0.023 0.000 1.298 131 P CA -0.309 62.775 63.100 -0.026 0.000 0.757 131 P CB 1.192 32.860 31.700 -0.053 0.000 1.262 132 V N -0.145 119.715 119.914 -0.090 0.000 2.358 132 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 132 V C 2.531 178.602 176.094 -0.038 0.000 1.047 132 V CA 1.972 64.236 62.300 -0.060 0.000 1.035 132 V CB -1.457 30.275 31.823 -0.151 0.000 0.658 132 V HN 0.508 nan 8.190 nan 0.000 0.452 133 K N 0.159 120.525 120.400 -0.057 0.000 2.147 133 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 133 K C 1.742 178.317 176.600 -0.042 0.000 1.049 133 K CA 1.376 57.635 56.287 -0.047 0.000 0.936 133 K CB -0.128 32.342 32.500 -0.051 0.000 0.722 133 K HN 0.561 nan 8.250 nan 0.000 0.446 134 E N -0.290 119.887 120.200 -0.039 0.000 2.437 134 E HA 0.046 4.396 4.350 -0.000 0.000 0.189 134 E C 0.328 176.872 176.600 -0.093 0.000 1.054 134 E CA 0.084 56.434 56.400 -0.082 0.000 0.874 134 E CB 0.571 30.213 29.700 -0.097 0.000 1.011 134 E HN 0.466 nan 8.360 nan 0.000 0.474 135 G N 1.057 109.835 108.800 -0.035 0.000 2.137 135 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.237 135 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.237 135 G C 0.442 175.359 174.900 0.029 0.000 1.002 135 G CA -0.052 45.040 45.100 -0.013 0.000 0.702 135 G HN 0.490 nan 8.290 nan 0.000 0.515 136 G N -1.565 107.269 108.800 0.057 0.000 2.945 136 G HA2 0.559 4.519 3.960 -0.000 0.000 0.156 136 G HA3 0.559 4.519 3.960 -0.000 0.000 0.156 136 G C 0.491 175.436 174.900 0.075 0.000 1.375 136 G CA 0.859 46.011 45.100 0.086 0.000 1.039 136 G HN 0.548 nan 8.290 nan 0.000 0.586 137 Q N -1.585 118.244 119.800 0.050 0.000 2.081 137 Q HA 0.336 4.676 4.340 -0.000 0.000 0.220 137 Q C -0.087 175.958 176.000 0.075 0.000 0.775 137 Q CA -0.065 55.800 55.803 0.104 0.000 0.983 137 Q CB 0.296 29.019 28.738 -0.024 0.000 1.188 137 Q HN 0.398 nan 8.270 nan 0.000 0.458 138 L N 0.389 121.592 121.223 -0.033 0.000 2.326 138 L HA 0.790 5.130 4.340 -0.000 0.000 0.278 138 L C 0.761 177.526 176.870 -0.175 0.000 1.092 138 L CA -0.020 54.776 54.840 -0.073 0.000 0.810 138 L CB 1.105 43.107 42.059 -0.094 0.000 1.153 138 L HN 0.225 nan 8.230 nan 0.000 0.439 139 G N 1.849 110.560 108.800 -0.149 0.000 2.655 139 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.680 139 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.680 139 G C -0.633 173.706 174.900 -0.936 0.000 1.302 139 G CA -0.792 44.140 45.100 -0.280 0.000 0.872 139 G HN 0.728 nan 8.290 nan 0.000 0.540 140 K N 1.026 120.638 120.400 -1.313 0.000 2.402 140 K HA 0.134 4.454 4.320 -0.000 0.000 0.279 140 K C 0.575 176.678 176.600 -0.828 0.000 1.082 140 K CA 0.135 55.535 56.287 -1.477 0.000 1.080 140 K CB -0.120 31.738 32.500 -1.070 0.000 0.899 140 K HN 0.535 nan 8.250 nan 0.000 0.469 141 H N 1.898 120.675 119.070 -0.488 0.000 2.523 141 H HA 0.109 4.665 4.556 -0.000 0.000 0.345 141 H C -0.405 174.805 175.328 -0.198 0.000 1.261 141 H CA -0.577 55.316 56.048 -0.258 0.000 1.343 141 H CB 1.042 30.697 29.762 -0.178 0.000 1.650 141 H HN 0.636 nan 8.280 nan 0.000 0.591 142 D N -0.713 119.708 120.400 0.035 0.000 2.329 142 D HA 0.075 4.715 4.640 -0.000 0.000 0.246 142 D C 0.867 177.170 176.300 0.006 0.000 1.111 142 D CA -0.114 53.885 54.000 -0.002 0.000 0.941 142 D CB 1.113 41.913 40.800 -0.000 0.000 1.169 142 D HN 0.379 nan 8.370 nan 0.000 0.441 143 T N 0.523 115.081 114.554 0.006 0.000 2.720 143 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 143 T C 1.530 176.232 174.700 0.003 0.000 1.037 143 T CA 1.168 63.277 62.100 0.014 0.000 1.144 143 T CB -0.077 68.804 68.868 0.021 0.000 0.864 143 T HN 0.500 nan 8.240 nan 0.000 0.444 144 E N 0.523 120.722 120.200 -0.002 0.000 2.152 144 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 144 E C 2.493 179.078 176.600 -0.025 0.000 0.983 144 E CA 0.837 57.231 56.400 -0.009 0.000 0.818 144 E CB -0.341 29.355 29.700 -0.007 0.000 0.758 144 E HN 0.531 nan 8.360 nan 0.000 0.467 145 G N 1.620 110.405 108.800 -0.026 0.000 2.408 145 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 145 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 145 G C 1.563 176.369 174.900 -0.156 0.000 1.150 145 G CA 0.197 45.261 45.100 -0.060 0.000 0.776 145 G HN 0.241 nan 8.290 nan 0.000 0.542 146 I N 1.132 121.635 120.570 -0.111 0.000 2.500 146 I HA -0.025 4.145 4.170 -0.000 0.000 0.252 146 I C 1.756 177.822 176.117 -0.086 0.000 1.142 146 I CA 0.968 62.186 61.300 -0.137 0.000 1.451 146 I CB -0.347 37.639 38.000 -0.023 0.000 1.093 146 I HN 0.080 nan 8.210 nan 0.000 0.430 147 D N 0.914 121.284 120.400 -0.050 0.000 2.144 147 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 147 D C 1.638 177.916 176.300 -0.035 0.000 0.984 147 D CA 1.072 55.055 54.000 -0.029 0.000 0.834 147 D CB -0.110 40.681 40.800 -0.016 0.000 0.955 147 D HN 0.357 nan 8.370 nan 0.000 0.465 148 D N 0.433 120.803 120.400 -0.051 0.000 2.117 148 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 148 D C 2.226 178.501 176.300 -0.042 0.000 0.987 148 D CA 0.384 54.358 54.000 -0.043 0.000 0.829 148 D CB -0.244 40.525 40.800 -0.051 0.000 0.961 148 D HN 0.159 nan 8.370 nan 0.000 0.460 149 L N 0.750 121.929 121.223 -0.073 0.000 1.988 149 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 149 L C 2.354 179.215 176.870 -0.014 0.000 1.071 149 L CA 1.289 56.097 54.840 -0.053 0.000 0.744 149 L CB -0.623 41.364 42.059 -0.120 0.000 0.893 149 L HN -0.042 nan 8.230 nan 0.000 0.433 150 L N -0.790 120.422 121.223 -0.018 0.000 2.187 150 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 150 L C 2.347 179.220 176.870 0.005 0.000 1.100 150 L CA 1.335 56.177 54.840 0.003 0.000 0.765 150 L CB -0.524 41.536 42.059 0.001 0.000 0.904 150 L HN 0.373 nan 8.230 nan 0.000 0.437 151 E N -0.361 119.837 120.200 -0.003 0.000 2.230 151 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 151 E C 2.210 178.812 176.600 0.003 0.000 0.987 151 E CA 0.694 57.093 56.400 -0.002 0.000 0.841 151 E CB 0.044 29.740 29.700 -0.007 0.000 0.783 151 E HN 0.456 nan 8.360 nan 0.000 0.481 152 A N 0.314 123.140 122.820 0.010 0.000 2.119 152 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 152 A C 1.591 179.207 177.584 0.053 0.000 1.152 152 A CA 0.571 52.621 52.037 0.023 0.000 0.708 152 A CB 0.074 19.087 19.000 0.021 0.000 0.805 152 A HN 0.125 nan 8.150 nan 0.000 0.460 153 M N 0.342 119.974 119.600 0.054 0.000 2.866 153 M HA 0.205 4.685 4.480 -0.000 0.000 0.319 153 M C 0.260 176.601 176.300 0.067 0.000 1.244 153 M CA -0.150 55.203 55.300 0.088 0.000 0.974 153 M CB 0.009 32.656 32.600 0.079 0.000 1.291 153 M HN 0.271 nan 8.290 nan 0.000 0.513 154 R N 0.000 120.518 120.500 0.029 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 154 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535