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 2qp0_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA DATA SEQUENCE HY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 0.001 0.000 0.893 2 R CA 0.000 56.100 56.100 0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 0.000 0.000 0.687 3 R N 1.565 122.065 120.500 0.001 0.000 1.046 3 R HA 0.041 4.381 4.340 0.000 0.000 0.072 3 R C 0.577 176.878 176.300 0.001 0.000 0.466 3 R CA 0.501 56.602 56.100 0.001 0.000 2.054 3 R CB -0.305 29.995 30.300 0.001 0.000 0.479 3 R HN 0.528 nan 8.270 nan 0.000 0.782 4 R N 0.820 121.321 120.500 0.001 0.000 2.756 4 R HA 0.043 4.383 4.340 0.000 0.000 0.264 4 R C -0.559 175.742 176.300 0.001 0.000 1.026 4 R CA -0.081 56.020 56.100 0.001 0.000 1.121 4 R CB 0.406 30.706 30.300 0.001 0.000 0.999 4 R HN 0.093 nan 8.270 nan 0.000 0.449 5 V N 5.030 124.945 119.914 0.001 0.000 2.834 5 V HA 0.493 4.613 4.120 0.000 0.000 0.313 5 V C 0.428 176.522 176.094 0.000 0.000 1.060 5 V CA -0.624 61.676 62.300 0.001 0.000 0.989 5 V CB 1.650 33.474 31.823 0.002 0.000 1.041 5 V HN 0.653 nan 8.190 nan 0.000 0.459 6 I N 0.364 120.934 120.570 -0.000 0.000 3.042 6 I HA 0.710 4.880 4.170 0.000 0.000 0.310 6 I C 0.675 176.791 176.117 -0.001 0.000 1.117 6 I CA -0.562 60.738 61.300 -0.001 0.000 1.003 6 I CB 2.280 40.280 38.000 -0.001 0.000 1.228 6 I HN 0.747 nan 8.210 nan 0.000 0.443 7 G N 0.989 109.788 108.800 -0.001 0.000 2.782 7 G HA2 0.395 4.355 3.960 0.000 0.000 0.201 7 G HA3 0.395 4.355 3.960 0.000 0.000 0.201 7 G C -0.929 173.969 174.900 -0.003 0.000 1.374 7 G CA -0.152 44.947 45.100 -0.002 0.000 1.039 7 G HN 0.491 nan 8.290 nan 0.000 0.576 8 Q N 0.042 119.840 119.800 -0.003 0.000 2.279 8 Q HA 0.345 4.685 4.340 0.000 0.000 0.256 8 Q C 0.148 176.147 176.000 -0.002 0.000 0.937 8 Q CA -0.179 55.621 55.803 -0.004 0.000 0.933 8 Q CB 0.602 29.338 28.738 -0.005 0.000 1.189 8 Q HN 0.345 nan 8.270 nan 0.000 0.417 9 R N 3.557 124.055 120.500 -0.003 0.000 2.402 9 R HA 0.017 4.357 4.340 0.000 0.000 0.331 9 R C -0.141 176.159 176.300 -0.000 0.000 1.040 9 R CA -0.195 55.904 56.100 -0.002 0.000 0.980 9 R CB 0.109 30.408 30.300 -0.003 0.000 0.967 9 R HN 0.443 nan 8.270 nan 0.000 0.440 10 K N 3.068 123.469 120.400 0.001 0.000 2.518 10 K HA -0.017 4.303 4.320 0.000 0.000 0.276 10 K C -0.476 176.127 176.600 0.004 0.000 0.974 10 K CA 0.430 56.718 56.287 0.003 0.000 0.986 10 K CB 0.339 32.842 32.500 0.004 0.000 0.901 10 K HN 0.425 nan 8.250 nan 0.000 0.497 11 I N 1.454 122.027 120.570 0.006 0.000 2.692 11 I HA 0.289 4.459 4.170 0.000 0.000 0.293 11 I C -0.963 175.161 176.117 0.012 0.000 1.200 11 I CA -1.132 60.173 61.300 0.008 0.000 1.036 11 I CB 1.221 39.225 38.000 0.007 0.000 1.258 11 I HN 0.323 nan 8.210 nan 0.000 0.421 12 L N 6.912 128.144 121.223 0.014 0.000 2.499 12 L HA 0.342 4.682 4.340 0.000 0.000 0.273 12 L C -1.721 175.164 176.870 0.025 0.000 1.195 12 L CA -0.621 54.230 54.840 0.019 0.000 0.882 12 L CB 0.205 42.276 42.059 0.020 0.000 1.133 12 L HN 0.670 nan 8.230 nan 0.000 0.483 13 P HA -0.053 nan 4.420 nan 0.000 0.276 13 P C -0.516 176.815 177.300 0.052 0.000 1.264 13 P CA -0.458 62.662 63.100 0.033 0.000 0.815 13 P CB 0.364 32.084 31.700 0.033 0.000 1.121 14 D N 0.502 120.942 120.400 0.068 0.000 2.487 14 D HA -0.012 4.628 4.640 0.000 0.000 0.243 14 D C -1.090 175.291 176.300 0.135 0.000 1.154 14 D CA -1.406 52.667 54.000 0.122 0.000 0.876 14 D CB 0.579 41.470 40.800 0.153 0.000 1.161 14 D HN 0.172 nan 8.370 nan 0.000 0.478 15 P HA -0.087 nan 4.420 nan 0.000 0.218 15 P C 0.577 177.904 177.300 0.044 0.000 1.152 15 P CA 0.885 64.041 63.100 0.093 0.000 0.826 15 P CB 0.448 32.210 31.700 0.103 0.000 0.790 16 K N -2.291 118.141 120.400 0.052 0.000 2.681 16 K HA 0.316 4.636 4.320 0.000 0.000 0.211 16 K C 0.184 176.781 176.600 -0.004 0.000 1.075 16 K CA -0.143 56.065 56.287 -0.131 0.000 1.141 16 K CB -0.235 31.929 32.500 -0.560 0.000 0.896 16 K HN -0.026 nan 8.250 nan 0.000 0.470 17 F N -2.344 117.590 119.950 -0.027 0.000 2.628 17 F HA 0.097 4.624 4.527 0.000 0.000 0.426 17 F C 0.820 176.609 175.800 -0.018 0.000 0.863 17 F CA 0.326 58.314 58.000 -0.019 0.000 0.867 17 F CB 1.093 40.097 39.000 0.008 0.000 1.235 17 F HN 0.098 nan 8.300 nan 0.000 0.569 18 G N 2.084 111.002 108.800 0.196 0.000 2.246 18 G HA2 -0.236 3.724 3.960 0.000 0.000 0.273 18 G HA3 -0.236 3.724 3.960 0.000 0.000 0.273 18 G C 0.004 174.968 174.900 0.107 0.000 1.055 18 G CA 0.609 45.778 45.100 0.115 0.000 0.851 18 G HN 0.558 nan 8.290 nan 0.000 0.500 19 S N -0.481 115.273 115.700 0.090 0.000 2.488 19 S HA 0.490 4.960 4.470 0.000 0.000 0.310 19 S C 1.431 176.010 174.600 -0.034 0.000 1.093 19 S CA 0.208 58.402 58.200 -0.010 0.000 1.129 19 S CB 0.557 63.663 63.200 -0.157 0.000 0.989 19 S HN 0.428 nan 8.310 nan 0.000 0.479 20 E N 3.052 123.248 120.200 -0.007 0.000 2.033 20 E HA -0.223 4.127 4.350 0.000 0.000 0.199 20 E C 1.756 178.349 176.600 -0.011 0.000 1.011 20 E CA 1.980 58.380 56.400 -0.001 0.000 0.815 20 E CB -0.414 29.291 29.700 0.009 0.000 0.755 20 E HN 0.874 nan 8.360 nan 0.000 0.451 21 L N -0.374 120.840 121.223 -0.015 0.000 2.447 21 L HA -0.113 4.227 4.340 0.000 0.000 0.225 21 L C 2.250 179.102 176.870 -0.031 0.000 1.148 21 L CA 0.951 55.797 54.840 0.011 0.000 0.808 21 L CB -0.430 41.656 42.059 0.045 0.000 0.928 21 L HN 0.057 nan 8.230 nan 0.000 0.448 22 L N -0.471 120.656 121.223 -0.160 0.000 2.362 22 L HA 0.218 4.558 4.340 0.000 0.000 0.204 22 L C 2.869 179.697 176.870 -0.069 0.000 1.060 22 L CA 0.830 55.491 54.840 -0.299 0.000 0.827 22 L CB -0.147 41.578 42.059 -0.557 0.000 1.027 22 L HN 0.232 nan 8.230 nan 0.000 0.474 23 A N 0.419 123.217 122.820 -0.036 0.000 1.896 23 A HA -0.361 3.959 4.320 0.000 0.000 0.220 23 A C 2.262 179.860 177.584 0.023 0.000 1.206 23 A CA 2.574 54.615 52.037 0.008 0.000 0.647 23 A CB -0.633 18.377 19.000 0.017 0.000 0.828 23 A HN 0.381 nan 8.150 nan 0.000 0.455 24 K N -1.892 118.528 120.400 0.035 0.000 2.147 24 K HA -0.125 4.195 4.320 0.000 0.000 0.205 24 K C 1.742 178.370 176.600 0.046 0.000 1.049 24 K CA 1.368 57.674 56.287 0.030 0.000 0.936 24 K CB -0.295 32.224 32.500 0.030 0.000 0.722 24 K HN 0.472 nan 8.250 nan 0.000 0.446 25 F N 0.849 120.772 119.950 -0.045 0.000 2.250 25 F HA -0.202 4.325 4.527 0.000 0.000 0.301 25 F C 1.722 177.485 175.800 -0.062 0.000 1.077 25 F CA 1.388 59.374 58.000 -0.024 0.000 1.348 25 F CB 0.005 39.010 39.000 0.008 0.000 1.040 25 F HN -0.068 nan 8.300 nan 0.000 0.509 26 V N -1.296 118.638 119.914 0.035 0.000 2.788 26 V HA -0.085 4.035 4.120 0.000 0.000 0.251 26 V C 2.034 178.062 176.094 -0.111 0.000 1.068 26 V CA 1.927 64.183 62.300 -0.074 0.000 1.090 26 V CB -0.636 31.131 31.823 -0.092 0.000 0.710 26 V HN 0.320 nan 8.190 nan 0.000 0.467 27 N N 0.603 119.254 118.700 -0.082 0.000 2.251 27 N HA 0.063 4.803 4.740 0.000 0.000 0.181 27 N C 1.766 177.215 175.510 -0.102 0.000 1.019 27 N CA 1.559 54.566 53.050 -0.072 0.000 0.862 27 N CB -0.133 38.329 38.487 -0.041 0.000 0.992 27 N HN 0.408 nan 8.380 nan 0.000 0.429 28 I N 1.370 121.859 120.570 -0.136 0.000 2.315 28 I HA -0.237 3.933 4.170 0.000 0.000 0.251 28 I C 2.211 178.221 176.117 -0.178 0.000 1.125 28 I CA 0.865 62.072 61.300 -0.155 0.000 1.392 28 I CB -0.889 36.989 38.000 -0.203 0.000 1.065 28 I HN 0.175 nan 8.210 nan 0.000 0.424 29 L N -0.190 120.894 121.223 -0.231 0.000 2.375 29 L HA 0.083 4.423 4.340 0.000 0.000 0.215 29 L C 1.525 178.324 176.870 -0.119 0.000 1.108 29 L CA 0.187 54.907 54.840 -0.199 0.000 0.830 29 L CB 0.106 42.008 42.059 -0.261 0.000 0.959 29 L HN 0.115 nan 8.230 nan 0.000 0.457 30 M N 1.171 120.709 119.600 -0.103 0.000 2.246 30 M HA 0.045 4.525 4.480 0.000 0.000 0.327 30 M C -0.935 175.334 176.300 -0.051 0.000 1.090 30 M CA 0.702 55.963 55.300 -0.065 0.000 1.087 30 M CB 0.758 33.326 32.600 -0.053 0.000 1.587 30 M HN -0.012 nan 8.290 nan 0.000 0.444 31 V N 5.437 125.329 119.914 -0.036 0.000 2.656 31 V HA 0.317 4.437 4.120 0.000 0.000 0.307 31 V C -0.780 175.303 176.094 -0.019 0.000 1.051 31 V CA -0.200 62.084 62.300 -0.027 0.000 0.893 31 V CB 1.740 33.548 31.823 -0.024 0.000 0.999 31 V HN 1.049 nan 8.190 nan 0.000 0.426 32 D N 4.613 125.003 120.400 -0.016 0.000 2.737 32 D HA -0.201 4.439 4.640 0.000 0.000 0.233 32 D C 1.236 177.530 176.300 -0.010 0.000 1.155 32 D CA 1.866 55.859 54.000 -0.011 0.000 0.667 32 D CB -1.320 39.475 40.800 -0.008 0.000 1.060 32 D HN 1.632 nan 8.370 nan 0.000 0.427 33 G N -0.227 108.565 108.800 -0.012 0.000 2.507 33 G HA2 -0.458 3.502 3.960 0.000 0.000 0.240 33 G HA3 -0.458 3.502 3.960 0.000 0.000 0.240 33 G C 0.528 175.423 174.900 -0.008 0.000 1.119 33 G CA 0.654 45.748 45.100 -0.010 0.000 0.664 33 G HN 0.580 nan 8.290 nan 0.000 0.516 34 K N 1.420 121.816 120.400 -0.007 0.000 2.365 34 K HA 0.138 4.458 4.320 0.000 0.000 0.268 34 K C 1.427 178.023 176.600 -0.006 0.000 1.173 34 K CA 1.086 57.371 56.287 -0.004 0.000 1.204 34 K CB 0.209 32.707 32.500 -0.004 0.000 0.832 34 K HN 0.488 nan 8.250 nan 0.000 0.481 35 K N 1.628 122.028 120.400 0.000 0.000 2.244 35 K HA -0.079 4.241 4.320 0.000 0.000 0.200 35 K C 1.854 178.462 176.600 0.013 0.000 1.052 35 K CA 0.864 57.152 56.287 0.001 0.000 0.980 35 K CB 0.143 32.647 32.500 0.007 0.000 0.838 35 K HN 0.668 nan 8.250 nan 0.000 0.481 36 S N 0.327 116.041 115.700 0.023 0.000 2.372 36 S HA -0.224 4.246 4.470 0.000 0.000 0.227 36 S C 1.887 176.511 174.600 0.039 0.000 1.044 36 S CA 2.110 60.333 58.200 0.038 0.000 1.050 36 S CB -1.077 62.142 63.200 0.031 0.000 0.901 36 S HN 0.251 nan 8.310 nan 0.000 0.447 37 T N 3.146 117.713 114.554 0.021 0.000 2.564 37 T HA 0.050 4.400 4.350 0.000 0.000 0.259 37 T C 2.322 177.024 174.700 0.004 0.000 1.087 37 T CA 1.618 63.728 62.100 0.017 0.000 1.184 37 T CB -1.245 67.626 68.868 0.006 0.000 0.864 37 T HN 0.661 nan 8.240 nan 0.000 0.403 38 A N 1.623 124.432 122.820 -0.019 0.000 1.909 38 A HA -0.336 3.984 4.320 0.000 0.000 0.221 38 A C 2.060 179.594 177.584 -0.083 0.000 1.223 38 A CA 2.611 54.617 52.037 -0.052 0.000 0.658 38 A CB -1.112 17.850 19.000 -0.064 0.000 0.831 38 A HN 0.688 nan 8.150 nan 0.000 0.462 39 E N -0.113 120.053 120.200 -0.057 0.000 2.037 39 E HA -0.266 4.084 4.350 0.000 0.000 0.214 39 E C 2.395 178.928 176.600 -0.110 0.000 1.041 39 E CA 2.274 58.623 56.400 -0.085 0.000 0.872 39 E CB -0.400 29.375 29.700 0.126 0.000 0.785 39 E HN 0.826 nan 8.360 nan 0.000 0.476 40 S N 0.784 116.573 115.700 0.149 0.000 2.407 40 S HA -0.228 4.242 4.470 0.000 0.000 0.235 40 S C 2.065 176.738 174.600 0.121 0.000 1.036 40 S CA 1.226 59.574 58.200 0.247 0.000 1.013 40 S CB -0.622 62.671 63.200 0.156 0.000 0.820 40 S HN 0.198 nan 8.310 nan 0.000 0.476 41 I N 1.300 121.882 120.570 0.020 0.000 2.113 41 I HA -0.174 3.996 4.170 0.000 0.000 0.238 41 I C 2.494 178.605 176.117 -0.011 0.000 1.070 41 I CA 1.388 62.693 61.300 0.008 0.000 1.332 41 I CB -0.618 37.373 38.000 -0.015 0.000 1.044 41 I HN 0.215 nan 8.210 nan 0.000 0.402 42 V N 0.530 120.372 119.914 -0.119 0.000 2.282 42 V HA -0.337 3.783 4.120 0.000 0.000 0.249 42 V C 2.281 178.325 176.094 -0.084 0.000 1.057 42 V CA 2.128 64.367 62.300 -0.102 0.000 1.032 42 V CB -1.008 30.663 31.823 -0.253 0.000 0.645 42 V HN 0.295 nan 8.190 nan 0.000 0.447 43 Y N 0.608 120.959 120.300 0.086 0.000 2.089 43 Y HA -0.222 4.328 4.550 0.000 0.000 0.282 43 Y C 2.998 178.941 175.900 0.071 0.000 1.139 43 Y CA 1.463 59.609 58.100 0.077 0.000 1.123 43 Y CB -1.500 37.008 38.460 0.079 0.000 0.980 43 Y HN 0.258 nan 8.280 nan 0.000 0.493 44 S N 0.223 116.055 115.700 0.220 0.000 2.372 44 S HA -0.315 4.155 4.470 0.000 0.000 0.227 44 S C 2.290 176.957 174.600 0.111 0.000 1.044 44 S CA 1.761 60.046 58.200 0.141 0.000 1.050 44 S CB -0.747 62.517 63.200 0.106 0.000 0.901 44 S HN 0.462 nan 8.310 nan 0.000 0.447 45 A N 0.471 123.352 122.820 0.102 0.000 2.015 45 A HA 0.134 4.454 4.320 0.000 0.000 0.219 45 A C 2.137 179.776 177.584 0.091 0.000 1.163 45 A CA 1.310 53.403 52.037 0.093 0.000 0.646 45 A CB -0.615 18.449 19.000 0.106 0.000 0.806 45 A HN 0.527 nan 8.150 nan 0.000 0.448 46 L N 0.068 121.350 121.223 0.100 0.000 2.023 46 L HA -0.104 4.236 4.340 0.000 0.000 0.205 46 L C 2.522 179.449 176.870 0.095 0.000 1.073 46 L CA 1.818 56.706 54.840 0.079 0.000 0.745 46 L CB -0.676 41.428 42.059 0.073 0.000 0.900 46 L HN 0.400 nan 8.230 nan 0.000 0.435 47 E N -0.732 119.543 120.200 0.124 0.000 2.033 47 E HA -0.238 4.112 4.350 0.000 0.000 0.199 47 E C 1.983 178.630 176.600 0.078 0.000 1.011 47 E CA 2.104 58.569 56.400 0.109 0.000 0.815 47 E CB -0.893 28.870 29.700 0.106 0.000 0.755 47 E HN 0.469 nan 8.360 nan 0.000 0.451 48 T N 2.305 116.902 114.554 0.071 0.000 2.699 48 T HA -0.181 4.169 4.350 0.000 0.000 0.268 48 T C 2.047 176.777 174.700 0.049 0.000 1.036 48 T CA 1.350 63.483 62.100 0.055 0.000 1.147 48 T CB -0.377 68.523 68.868 0.053 0.000 0.862 48 T HN 0.037 nan 8.240 nan 0.000 0.446 49 L N 1.123 122.377 121.223 0.053 0.000 1.988 49 L HA 0.102 4.442 4.340 0.000 0.000 0.207 49 L C 2.739 179.634 176.870 0.041 0.000 1.071 49 L CA 1.841 56.707 54.840 0.043 0.000 0.744 49 L CB -0.841 41.243 42.059 0.042 0.000 0.893 49 L HN 0.230 nan 8.230 nan 0.000 0.433 50 A N -1.158 121.693 122.820 0.052 0.000 2.032 50 A HA -0.306 4.014 4.320 0.000 0.000 0.221 50 A C 2.283 179.897 177.584 0.050 0.000 1.165 50 A CA 2.052 54.123 52.037 0.056 0.000 0.645 50 A CB -0.740 18.310 19.000 0.082 0.000 0.807 50 A HN 0.715 nan 8.150 nan 0.000 0.453 51 Q N -0.683 119.146 119.800 0.048 0.000 2.137 51 Q HA -0.108 4.232 4.340 0.000 0.000 0.198 51 Q C 2.238 178.256 176.000 0.031 0.000 0.960 51 Q CA 0.883 56.709 55.803 0.039 0.000 0.847 51 Q CB -0.030 28.732 28.738 0.040 0.000 0.915 51 Q HN 0.717 nan 8.270 nan 0.000 0.448 52 R N 0.288 120.806 120.500 0.030 0.000 2.064 52 R HA -0.084 4.256 4.340 0.000 0.000 0.228 52 R C 2.552 178.863 176.300 0.020 0.000 1.144 52 R CA 1.742 57.856 56.100 0.023 0.000 0.932 52 R CB -0.443 29.871 30.300 0.023 0.000 0.833 52 R HN 0.273 nan 8.270 nan 0.000 0.429 53 S N -0.330 115.382 115.700 0.020 0.000 2.603 53 S HA 0.026 4.496 4.470 0.000 0.000 0.229 53 S C 1.585 176.196 174.600 0.019 0.000 0.972 53 S CA 0.754 58.964 58.200 0.016 0.000 0.935 53 S CB 0.133 63.340 63.200 0.013 0.000 0.769 53 S HN 0.626 nan 8.310 nan 0.000 0.536 54 G N 1.077 109.891 108.800 0.024 0.000 2.322 54 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 54 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 54 G C 0.304 175.223 174.900 0.031 0.000 0.992 54 G CA 0.783 45.898 45.100 0.025 0.000 0.624 54 G HN 0.564 nan 8.290 nan 0.000 0.543 55 K N 1.266 121.685 120.400 0.031 0.000 2.120 55 K HA 0.468 4.788 4.320 0.000 0.000 0.245 55 K C 1.215 177.848 176.600 0.055 0.000 1.024 55 K CA 0.311 56.620 56.287 0.037 0.000 0.906 55 K CB 0.879 33.397 32.500 0.029 0.000 1.051 55 K HN 0.615 nan 8.250 nan 0.000 0.491 56 S N 0.539 116.281 115.700 0.070 0.000 2.568 56 S HA -0.020 4.450 4.470 0.000 0.000 0.282 56 S C 0.977 175.634 174.600 0.096 0.000 1.338 56 S CA -0.195 58.072 58.200 0.112 0.000 1.045 56 S CB 0.715 63.999 63.200 0.139 0.000 0.873 56 S HN 0.435 nan 8.310 nan 0.000 0.516 57 E N 1.635 121.912 120.200 0.128 0.000 2.136 57 E HA -0.204 4.146 4.350 0.000 0.000 0.208 57 E C 1.667 178.211 176.600 -0.093 0.000 1.035 57 E CA 2.307 58.703 56.400 -0.007 0.000 0.838 57 E CB -0.706 28.929 29.700 -0.108 0.000 0.748 57 E HN 0.748 nan 8.360 nan 0.000 0.459 58 L N -0.073 121.055 121.223 -0.159 0.000 2.131 58 L HA 0.046 4.386 4.340 0.000 0.000 0.206 58 L C 1.867 178.777 176.870 0.068 0.000 1.087 58 L CA 1.376 56.176 54.840 -0.067 0.000 0.767 58 L CB -0.748 41.219 42.059 -0.153 0.000 0.917 58 L HN -0.020 nan 8.230 nan 0.000 0.441 59 E N 0.600 120.828 120.200 0.047 0.000 2.338 59 E HA -0.081 4.269 4.350 0.000 0.000 0.197 59 E C 2.136 178.749 176.600 0.023 0.000 1.007 59 E CA 0.944 57.367 56.400 0.039 0.000 0.849 59 E CB -0.122 29.602 29.700 0.040 0.000 0.774 59 E HN 0.586 nan 8.360 nan 0.000 0.506 60 A N 0.137 122.975 122.820 0.030 0.000 2.035 60 A HA 0.049 4.369 4.320 0.000 0.000 0.208 60 A C 1.735 179.312 177.584 -0.010 0.000 1.206 60 A CA -0.164 51.879 52.037 0.009 0.000 0.773 60 A CB -0.309 18.703 19.000 0.021 0.000 0.878 60 A HN 0.317 nan 8.150 nan 0.000 0.469 61 F N 1.198 121.061 119.950 -0.146 0.000 2.102 61 F HA -0.128 4.399 4.527 0.000 0.000 0.298 61 F C 2.077 177.772 175.800 -0.174 0.000 1.105 61 F CA 2.174 60.043 58.000 -0.217 0.000 1.239 61 F CB -0.097 38.713 39.000 -0.316 0.000 0.991 61 F HN 0.260 nan 8.300 nan 0.000 0.474 62 E N 0.515 120.577 120.200 -0.229 0.000 2.118 62 E HA -0.173 4.177 4.350 0.000 0.000 0.195 62 E C 2.335 178.770 176.600 -0.274 0.000 0.992 62 E CA 1.608 57.831 56.400 -0.295 0.000 0.804 62 E CB -0.364 29.302 29.700 -0.056 0.000 0.741 62 E HN 0.396 nan 8.360 nan 0.000 0.458 63 V N 1.469 121.277 119.914 -0.178 0.000 2.219 63 V HA -0.307 3.813 4.120 0.000 0.000 0.248 63 V C 2.492 178.491 176.094 -0.159 0.000 1.053 63 V CA 2.172 64.395 62.300 -0.128 0.000 1.009 63 V CB -1.084 30.692 31.823 -0.079 0.000 0.636 63 V HN 0.333 nan 8.190 nan 0.000 0.445 64 A N -1.287 121.416 122.820 -0.195 0.000 2.259 64 A HA -0.077 4.243 4.320 0.000 0.000 0.212 64 A C 1.996 179.450 177.584 -0.217 0.000 1.178 64 A CA 1.544 53.479 52.037 -0.170 0.000 0.734 64 A CB -0.395 18.514 19.000 -0.151 0.000 0.774 64 A HN 0.450 nan 8.150 nan 0.000 0.481 65 L N -0.948 120.082 121.223 -0.321 0.000 2.265 65 L HA 0.132 4.472 4.340 0.000 0.000 0.195 65 L C 2.026 178.803 176.870 -0.155 0.000 1.083 65 L CA 1.663 56.320 54.840 -0.305 0.000 0.798 65 L CB -0.536 41.215 42.059 -0.513 0.000 0.989 65 L HN 0.414 nan 8.230 nan 0.000 0.472 66 E N 0.004 120.119 120.200 -0.141 0.000 2.253 66 E HA -0.257 4.093 4.350 0.000 0.000 0.202 66 E C 1.451 178.025 176.600 -0.045 0.000 1.014 66 E CA 1.603 57.956 56.400 -0.077 0.000 0.823 66 E CB -0.285 29.374 29.700 -0.068 0.000 0.736 66 E HN 0.574 nan 8.360 nan 0.000 0.478 67 N N 0.144 118.817 118.700 -0.045 0.000 2.244 67 N HA -0.049 4.691 4.740 0.000 0.000 0.189 67 N C 2.024 177.551 175.510 0.028 0.000 1.047 67 N CA 1.042 54.081 53.050 -0.019 0.000 0.870 67 N CB -0.407 38.064 38.487 -0.026 0.000 1.041 67 N HN -0.002 nan 8.380 nan 0.000 0.448 68 V N 2.186 122.131 119.914 0.051 0.000 2.511 68 V HA -0.216 3.904 4.120 0.000 0.000 0.257 68 V C 0.977 177.202 176.094 0.219 0.000 1.088 68 V CA 1.131 63.533 62.300 0.170 0.000 1.098 68 V CB -0.813 31.104 31.823 0.156 0.000 0.674 68 V HN 0.261 nan 8.190 nan 0.000 0.470 69 R N 1.577 122.127 120.500 0.083 0.000 2.483 69 R HA 0.060 4.400 4.340 0.000 0.000 0.329 69 R C -1.713 174.690 176.300 0.171 0.000 0.961 69 R CA -0.708 55.427 56.100 0.058 0.000 1.041 69 R CB 0.061 30.364 30.300 0.004 0.000 0.930 69 R HN 0.415 nan 8.270 nan 0.000 0.413 70 P HA 0.075 nan 4.420 nan 0.000 0.337 70 P C 0.317 177.738 177.300 0.203 0.000 1.340 70 P CA 0.164 63.501 63.100 0.395 0.000 0.764 70 P CB 0.714 32.670 31.700 0.428 0.000 1.718 71 T N -3.882 110.712 114.554 0.066 0.000 3.351 71 T HA 0.129 4.479 4.350 0.000 0.000 0.267 71 T C -0.500 174.134 174.700 -0.109 0.000 0.841 71 T CA 0.502 62.599 62.100 -0.006 0.000 0.827 71 T CB -0.733 68.174 68.868 0.064 0.000 1.230 71 T HN 0.392 nan 8.240 nan 0.000 0.696 72 V N 0.943 120.724 119.914 -0.222 0.000 3.087 72 V HA 0.985 5.105 4.120 0.000 0.000 0.306 72 V C -1.564 174.423 176.094 -0.178 0.000 1.187 72 V CA -0.709 61.468 62.300 -0.205 0.000 0.999 72 V CB 2.094 33.782 31.823 -0.225 0.000 1.049 72 V HN 0.628 nan 8.190 nan 0.000 0.431 73 E N 2.289 122.432 120.200 -0.095 0.000 2.442 73 E HA 0.773 5.123 4.350 0.000 0.000 0.271 73 E C -1.116 175.467 176.600 -0.028 0.000 1.002 73 E CA -1.010 55.366 56.400 -0.040 0.000 0.864 73 E CB 2.232 31.943 29.700 0.018 0.000 1.573 73 E HN 1.206 nan 8.360 nan 0.000 0.456 74 V N -1.606 118.305 119.914 -0.005 0.000 2.966 74 V HA 0.677 4.797 4.120 0.000 0.000 0.317 74 V C -0.249 175.847 176.094 0.004 0.000 1.070 74 V CA -0.838 61.461 62.300 -0.002 0.000 1.008 74 V CB 1.381 33.207 31.823 0.005 0.000 1.070 74 V HN 0.585 nan 8.190 nan 0.000 0.457 75 K N 1.935 122.336 120.400 0.002 0.000 2.675 75 K HA 0.366 4.686 4.320 0.000 0.000 0.224 75 K C -0.361 176.245 176.600 0.011 0.000 1.003 75 K CA -0.019 56.272 56.287 0.007 0.000 1.034 75 K CB 1.287 33.790 32.500 0.005 0.000 1.218 75 K HN 0.913 nan 8.250 nan 0.000 0.507 76 S N 2.423 118.131 115.700 0.013 0.000 2.596 76 S HA 0.066 4.536 4.470 0.000 0.000 0.298 76 S C 0.084 174.690 174.600 0.011 0.000 1.255 76 S CA 0.380 58.589 58.200 0.016 0.000 1.083 76 S CB 0.068 63.275 63.200 0.012 0.000 0.837 76 S HN 0.413 nan 8.310 nan 0.000 0.499 77 R N 3.956 124.466 120.500 0.016 0.000 2.352 77 R HA 0.227 4.567 4.340 0.000 0.000 0.304 77 R C -0.510 175.748 176.300 -0.071 0.000 1.104 77 R CA -0.759 55.335 56.100 -0.011 0.000 0.991 77 R CB 0.439 30.749 30.300 0.016 0.000 1.140 77 R HN 0.482 nan 8.270 nan 0.000 0.540 78 R N 3.076 123.538 120.500 -0.064 0.000 2.606 78 R HA 0.091 4.431 4.340 0.000 0.000 0.276 78 R C -0.789 175.436 176.300 -0.124 0.000 1.416 78 R CA 0.183 56.230 56.100 -0.088 0.000 1.064 78 R CB -0.245 30.022 30.300 -0.054 0.000 1.117 78 R HN 0.250 nan 8.270 nan 0.000 0.543 79 V N 0.269 120.053 119.914 -0.217 0.000 2.555 79 V HA 0.414 4.534 4.120 0.000 0.000 0.302 79 V C 1.101 177.048 176.094 -0.246 0.000 1.038 79 V CA -0.941 61.221 62.300 -0.231 0.000 0.887 79 V CB 1.862 33.506 31.823 -0.297 0.000 0.991 79 V HN 0.829 nan 8.190 nan 0.000 0.434 80 G N 2.976 111.683 108.800 -0.156 0.000 2.412 80 G HA2 0.062 4.022 3.960 0.000 0.000 0.297 80 G HA3 0.062 4.022 3.960 0.000 0.000 0.297 80 G C 1.254 176.086 174.900 -0.114 0.000 0.965 80 G CA 0.776 45.803 45.100 -0.121 0.000 1.134 80 G HN 2.437 nan 8.290 nan 0.000 0.511 81 G N -1.602 107.141 108.800 -0.095 0.000 2.205 81 G HA2 -0.011 3.949 3.960 0.000 0.000 0.269 81 G HA3 -0.011 3.949 3.960 0.000 0.000 0.269 81 G C 0.765 175.616 174.900 -0.081 0.000 0.977 81 G CA 1.564 46.621 45.100 -0.071 0.000 0.652 81 G HN 2.487 nan 8.290 nan 0.000 0.539 82 S N -0.474 115.138 115.700 -0.147 0.000 2.475 82 S HA 0.654 5.124 4.470 0.000 0.000 0.298 82 S C 0.231 174.732 174.600 -0.165 0.000 1.119 82 S CA 0.516 58.623 58.200 -0.154 0.000 1.085 82 S CB 1.953 64.995 63.200 -0.263 0.000 1.028 82 S HN 1.278 nan 8.310 nan 0.000 0.489 83 T N 1.772 116.303 114.554 -0.039 0.000 3.465 83 T HA 0.305 4.655 4.350 0.000 0.000 0.323 83 T C 0.029 174.784 174.700 0.091 0.000 1.774 83 T CA -0.625 61.473 62.100 -0.003 0.000 1.348 83 T CB -1.131 67.743 68.868 0.011 0.000 1.147 83 T HN 0.661 nan 8.240 nan 0.000 0.778 84 Y N 1.283 121.509 120.300 -0.123 0.000 2.709 84 Y HA -0.000 4.550 4.550 0.000 0.000 0.348 84 Y C 1.428 177.237 175.900 -0.151 0.000 1.267 84 Y CA -0.724 57.247 58.100 -0.215 0.000 1.486 84 Y CB 0.545 38.810 38.460 -0.325 0.000 1.356 84 Y HN 0.418 nan 8.280 nan 0.000 0.639 85 Q N 1.387 121.161 119.800 -0.043 0.000 2.144 85 Q HA 0.166 4.506 4.340 0.000 0.000 0.305 85 Q C -0.740 175.233 176.000 -0.045 0.000 0.876 85 Q CA -0.227 55.563 55.803 -0.021 0.000 1.130 85 Q CB 0.578 29.319 28.738 0.006 0.000 1.267 85 Q HN 0.423 nan 8.270 nan 0.000 0.433 86 V N 4.170 124.027 119.914 -0.095 0.000 2.832 86 V HA -0.087 4.033 4.120 0.000 0.000 0.299 86 V C -1.627 174.454 176.094 -0.021 0.000 1.201 86 V CA 0.251 62.511 62.300 -0.067 0.000 1.325 86 V CB -0.306 31.486 31.823 -0.052 0.000 0.871 86 V HN 0.241 nan 8.190 nan 0.000 0.509 87 P HA 0.473 nan 4.420 nan 0.000 0.276 87 P C -0.819 176.460 177.300 -0.035 0.000 1.252 87 P CA -0.183 62.909 63.100 -0.013 0.000 0.802 87 P CB 1.946 33.656 31.700 0.016 0.000 1.035 88 V N 0.058 119.935 119.914 -0.062 0.000 3.098 88 V HA 0.194 4.314 4.120 0.000 0.000 0.294 88 V C -1.421 174.600 176.094 -0.122 0.000 1.351 88 V CA -0.681 61.570 62.300 -0.082 0.000 0.999 88 V CB 2.328 34.124 31.823 -0.044 0.000 1.104 88 V HN 0.396 nan 8.190 nan 0.000 0.438 89 E N 3.009 123.117 120.200 -0.153 0.000 2.105 89 E HA 0.406 4.756 4.350 0.000 0.000 0.285 89 E C -0.106 176.442 176.600 -0.087 0.000 1.055 89 E CA -0.055 56.257 56.400 -0.147 0.000 0.843 89 E CB 1.402 30.994 29.700 -0.180 0.000 1.067 89 E HN 0.869 nan 8.360 nan 0.000 0.398 90 V N 2.196 122.066 119.914 -0.073 0.000 2.694 90 V HA 0.108 4.228 4.120 0.000 0.000 0.306 90 V C 0.405 176.471 176.094 -0.048 0.000 1.054 90 V CA -0.618 61.650 62.300 -0.053 0.000 1.161 90 V CB 0.601 32.394 31.823 -0.050 0.000 0.916 90 V HN 0.496 nan 8.190 nan 0.000 0.490 91 R N 6.405 126.881 120.500 -0.041 0.000 2.784 91 R HA 0.247 4.587 4.340 0.000 0.000 0.266 91 R C -1.095 175.184 176.300 -0.034 0.000 1.044 91 R CA -0.737 55.343 56.100 -0.033 0.000 1.151 91 R CB -0.286 29.998 30.300 -0.026 0.000 1.037 91 R HN 0.683 nan 8.270 nan 0.000 0.478 92 P HA -0.195 nan 4.420 nan 0.000 0.211 92 P C 1.058 178.343 177.300 -0.026 0.000 1.179 92 P CA 1.823 64.910 63.100 -0.023 0.000 0.910 92 P CB -0.150 31.541 31.700 -0.014 0.000 0.785 93 V N -2.028 117.873 119.914 -0.021 0.000 2.828 93 V HA -0.157 3.963 4.120 0.000 0.000 0.260 93 V C 2.658 178.731 176.094 -0.034 0.000 1.101 93 V CA 1.599 63.886 62.300 -0.020 0.000 1.123 93 V CB -1.512 30.303 31.823 -0.014 0.000 0.704 93 V HN 0.002 nan 8.190 nan 0.000 0.493 94 R N 0.520 120.992 120.500 -0.048 0.000 2.066 94 R HA 0.004 4.344 4.340 0.000 0.000 0.224 94 R C 2.510 178.744 176.300 -0.111 0.000 1.122 94 R CA 1.311 57.367 56.100 -0.075 0.000 0.974 94 R CB -0.343 29.914 30.300 -0.072 0.000 0.871 94 R HN 0.497 nan 8.270 nan 0.000 0.435 95 R N 0.618 121.060 120.500 -0.096 0.000 2.168 95 R HA -0.234 4.106 4.340 0.000 0.000 0.242 95 R C 2.020 178.238 176.300 -0.137 0.000 1.123 95 R CA 2.724 58.756 56.100 -0.115 0.000 0.928 95 R CB -0.371 29.893 30.300 -0.060 0.000 0.873 95 R HN 0.282 nan 8.270 nan 0.000 0.434 96 N N -0.122 118.530 118.700 -0.079 0.000 2.007 96 N HA -0.213 4.527 4.740 0.000 0.000 0.197 96 N C 1.630 177.104 175.510 -0.060 0.000 1.050 96 N CA 1.874 54.895 53.050 -0.049 0.000 0.856 96 N CB -0.777 37.715 38.487 0.010 0.000 1.050 96 N HN 0.362 nan 8.380 nan 0.000 0.423 97 A N 1.405 124.191 122.820 -0.057 0.000 1.884 97 A HA -0.179 4.141 4.320 0.000 0.000 0.219 97 A C 2.289 179.768 177.584 -0.175 0.000 1.197 97 A CA 1.449 53.445 52.037 -0.068 0.000 0.637 97 A CB -1.108 17.853 19.000 -0.066 0.000 0.827 97 A HN 0.333 nan 8.150 nan 0.000 0.450 98 L N -0.944 120.105 121.223 -0.289 0.000 1.990 98 L HA -0.258 4.082 4.340 0.000 0.000 0.213 98 L C 3.030 179.410 176.870 -0.818 0.000 1.072 98 L CA 1.773 56.270 54.840 -0.572 0.000 0.755 98 L CB -0.654 41.018 42.059 -0.646 0.000 0.889 98 L HN 0.483 nan 8.230 nan 0.000 0.432 99 A N -0.098 122.369 122.820 -0.587 0.000 1.873 99 A HA -0.316 4.004 4.320 0.000 0.000 0.218 99 A C 2.200 179.716 177.584 -0.113 0.000 1.193 99 A CA 2.363 54.195 52.037 -0.342 0.000 0.629 99 A CB -0.615 18.302 19.000 -0.139 0.000 0.826 99 A HN 0.513 nan 8.150 nan 0.000 0.447 100 M N -1.515 118.063 119.600 -0.036 0.000 2.082 100 M HA -0.228 4.252 4.480 0.000 0.000 0.258 100 M C 2.455 178.757 176.300 0.004 0.000 1.069 100 M CA 2.168 57.544 55.300 0.127 0.000 1.102 100 M CB -0.553 32.188 32.600 0.235 0.000 1.336 100 M HN 0.487 nan 8.290 nan 0.000 0.404 101 R N 0.087 120.526 120.500 -0.102 0.000 2.097 101 R HA -0.211 4.129 4.340 0.000 0.000 0.236 101 R C 2.104 178.452 176.300 0.081 0.000 1.135 101 R CA 2.258 58.313 56.100 -0.075 0.000 0.934 101 R CB -0.262 29.952 30.300 -0.143 0.000 0.846 101 R HN 0.424 nan 8.270 nan 0.000 0.431 102 W N 0.817 122.119 121.300 0.004 0.000 2.317 102 W HA -0.194 4.466 4.660 0.000 0.000 0.318 102 W C 2.163 178.686 176.519 0.006 0.000 1.227 102 W CA 0.824 58.172 57.345 0.005 0.000 1.269 102 W CB -1.175 28.293 29.460 0.013 0.000 1.155 102 W HN 0.174 nan 8.180 nan 0.000 0.484 103 I N -0.087 120.645 120.570 0.269 0.000 2.118 103 I HA -0.334 3.836 4.170 0.000 0.000 0.241 103 I C 2.200 178.381 176.117 0.106 0.000 1.070 103 I CA 1.608 63.014 61.300 0.177 0.000 1.327 103 I CB -1.415 36.706 38.000 0.202 0.000 1.034 103 I HN -0.262 nan 8.210 nan 0.000 0.405 104 V N 0.546 120.485 119.914 0.042 0.000 2.469 104 V HA -0.279 3.841 4.120 0.000 0.000 0.251 104 V C 2.453 178.545 176.094 -0.003 0.000 1.064 104 V CA 1.951 64.223 62.300 -0.046 0.000 1.066 104 V CB -0.739 30.985 31.823 -0.166 0.000 0.667 104 V HN 0.389 nan 8.190 nan 0.000 0.461 105 E N 0.411 120.637 120.200 0.042 0.000 2.077 105 E HA -0.173 4.177 4.350 0.000 0.000 0.193 105 E C 2.234 178.853 176.600 0.032 0.000 0.989 105 E CA 1.594 58.020 56.400 0.045 0.000 0.800 105 E CB -0.417 29.335 29.700 0.087 0.000 0.746 105 E HN 0.588 nan 8.360 nan 0.000 0.452 106 A N 0.139 122.984 122.820 0.043 0.000 2.016 106 A HA 0.140 4.460 4.320 0.000 0.000 0.217 106 A C 2.233 179.833 177.584 0.026 0.000 1.162 106 A CA 1.261 53.316 52.037 0.029 0.000 0.662 106 A CB -0.480 18.540 19.000 0.032 0.000 0.812 106 A HN 0.309 nan 8.150 nan 0.000 0.450 107 A N -0.057 122.781 122.820 0.030 0.000 1.845 107 A HA -0.164 4.156 4.320 0.000 0.000 0.215 107 A C 2.217 179.808 177.584 0.011 0.000 1.195 107 A CA 1.530 53.584 52.037 0.027 0.000 0.616 107 A CB -0.590 18.428 19.000 0.030 0.000 0.832 107 A HN 0.338 nan 8.150 nan 0.000 0.443 108 R N -0.663 119.836 120.500 -0.001 0.000 2.226 108 R HA -0.100 4.240 4.340 0.000 0.000 0.246 108 R C -0.324 175.976 176.300 0.000 0.000 1.161 108 R CA 1.192 57.287 56.100 -0.007 0.000 0.997 108 R CB -0.125 30.166 30.300 -0.015 0.000 0.870 108 R HN 0.186 nan 8.270 nan 0.000 0.465 109 K N -0.248 120.155 120.400 0.005 0.000 2.690 109 K HA 0.178 4.498 4.320 0.000 0.000 0.243 109 K C -0.312 176.292 176.600 0.008 0.000 0.982 109 K CA -0.212 56.079 56.287 0.005 0.000 0.955 109 K CB 1.316 33.818 32.500 0.003 0.000 1.185 109 K HN -0.010 nan 8.250 nan 0.000 0.467 110 R N 0.580 121.085 120.500 0.008 0.000 2.637 110 R HA 0.132 4.472 4.340 0.000 0.000 0.262 110 R C 0.524 176.828 176.300 0.007 0.000 0.959 110 R CA 0.960 57.065 56.100 0.009 0.000 1.061 110 R CB 0.748 31.057 30.300 0.014 0.000 1.610 110 R HN 0.804 nan 8.270 nan 0.000 0.548 111 G N 1.599 110.403 108.800 0.007 0.000 2.134 111 G HA2 -0.225 3.735 3.960 0.000 0.000 0.209 111 G HA3 -0.225 3.735 3.960 0.000 0.000 0.209 111 G C -0.473 174.431 174.900 0.008 0.000 0.993 111 G CA 0.387 45.490 45.100 0.006 0.000 0.669 111 G HN 0.419 nan 8.290 nan 0.000 0.519 112 D N -0.463 119.943 120.400 0.010 0.000 2.399 112 D HA 0.590 5.230 4.640 0.000 0.000 0.288 112 D C 1.751 178.058 176.300 0.011 0.000 1.197 112 D CA 0.055 54.062 54.000 0.012 0.000 1.081 112 D CB 0.503 41.312 40.800 0.015 0.000 1.139 112 D HN 0.190 nan 8.370 nan 0.000 0.554 113 K N -0.434 119.974 120.400 0.013 0.000 2.253 113 K HA 0.261 4.581 4.320 0.000 0.000 0.225 113 K C 0.162 176.770 176.600 0.013 0.000 1.037 113 K CA 0.040 56.334 56.287 0.012 0.000 0.928 113 K CB -0.086 32.422 32.500 0.013 0.000 1.057 113 K HN 0.051 nan 8.250 nan 0.000 0.462 114 S N 1.816 117.526 115.700 0.016 0.000 2.430 114 S HA 0.119 4.589 4.470 0.000 0.000 0.289 114 S C 0.653 175.265 174.600 0.020 0.000 1.143 114 S CA -0.326 57.885 58.200 0.018 0.000 1.067 114 S CB 1.109 64.322 63.200 0.021 0.000 0.964 114 S HN 0.169 nan 8.310 nan 0.000 0.485 115 M N 3.346 122.956 119.600 0.016 0.000 2.255 115 M HA -0.170 4.310 4.480 0.000 0.000 0.259 115 M C 2.113 178.427 176.300 0.024 0.000 1.071 115 M CA 1.192 56.502 55.300 0.016 0.000 1.074 115 M CB -1.067 31.537 32.600 0.006 0.000 1.384 115 M HN 0.843 nan 8.290 nan 0.000 0.415 116 A N -0.868 121.969 122.820 0.028 0.000 1.972 116 A HA -0.137 4.183 4.320 0.000 0.000 0.219 116 A C 2.175 179.788 177.584 0.048 0.000 1.169 116 A CA 1.715 53.776 52.037 0.040 0.000 0.635 116 A CB -0.832 18.194 19.000 0.042 0.000 0.810 116 A HN 0.566 nan 8.150 nan 0.000 0.446 117 L N -0.953 120.294 121.223 0.040 0.000 2.249 117 L HA 0.021 4.362 4.340 0.000 0.000 0.207 117 L C 2.369 179.264 176.870 0.042 0.000 1.090 117 L CA 0.925 55.789 54.840 0.041 0.000 0.802 117 L CB -0.292 41.787 42.059 0.033 0.000 0.947 117 L HN 0.259 nan 8.230 nan 0.000 0.453 118 R N 0.056 120.578 120.500 0.037 0.000 2.094 118 R HA -0.214 4.126 4.340 0.000 0.000 0.239 118 R C 2.195 178.525 176.300 0.051 0.000 1.137 118 R CA 1.859 57.981 56.100 0.036 0.000 0.943 118 R CB -1.526 28.791 30.300 0.028 0.000 0.850 118 R HN 0.351 nan 8.270 nan 0.000 0.433 119 L N 1.343 122.605 121.223 0.065 0.000 1.956 119 L HA -0.196 4.144 4.340 0.000 0.000 0.216 119 L C 2.475 179.406 176.870 0.101 0.000 1.073 119 L CA 2.227 57.128 54.840 0.102 0.000 0.762 119 L CB -1.173 40.967 42.059 0.135 0.000 0.889 119 L HN 0.234 nan 8.230 nan 0.000 0.433 120 A N -0.449 122.424 122.820 0.087 0.000 1.903 120 A HA -0.327 3.993 4.320 0.000 0.000 0.219 120 A C 2.100 179.715 177.584 0.052 0.000 1.191 120 A CA 2.483 54.561 52.037 0.070 0.000 0.638 120 A CB -1.215 17.821 19.000 0.061 0.000 0.823 120 A HN 0.786 nan 8.150 nan 0.000 0.451 121 N N -0.938 117.789 118.700 0.046 0.000 2.058 121 N HA -0.203 4.537 4.740 0.000 0.000 0.191 121 N C 1.905 177.435 175.510 0.033 0.000 1.037 121 N CA 1.389 54.459 53.050 0.034 0.000 0.848 121 N CB -0.203 38.302 38.487 0.029 0.000 1.021 121 N HN 0.663 nan 8.380 nan 0.000 0.422 122 E N 1.691 121.916 120.200 0.042 0.000 2.118 122 E HA -0.126 4.224 4.350 0.000 0.000 0.195 122 E C 1.890 178.514 176.600 0.041 0.000 0.992 122 E CA 0.919 57.344 56.400 0.042 0.000 0.804 122 E CB -0.252 29.480 29.700 0.054 0.000 0.741 122 E HN 0.317 nan 8.360 nan 0.000 0.458 123 L N 0.234 121.487 121.223 0.049 0.000 2.079 123 L HA -0.194 4.146 4.340 0.000 0.000 0.210 123 L C 2.511 179.384 176.870 0.005 0.000 1.081 123 L CA 1.404 56.262 54.840 0.029 0.000 0.752 123 L CB -0.483 41.596 42.059 0.034 0.000 0.896 123 L HN 0.117 nan 8.230 nan 0.000 0.433 124 S N 0.016 115.724 115.700 0.013 0.000 2.351 124 S HA -0.201 4.269 4.470 0.000 0.000 0.220 124 S C 1.552 176.152 174.600 -0.000 0.000 1.035 124 S CA 1.603 59.806 58.200 0.005 0.000 1.031 124 S CB -0.521 62.685 63.200 0.011 0.000 0.928 124 S HN 0.490 nan 8.310 nan 0.000 0.433 125 D N 2.552 122.955 120.400 0.005 0.000 2.092 125 D HA -0.085 4.555 4.640 0.000 0.000 0.193 125 D C 2.165 178.463 176.300 -0.004 0.000 0.994 125 D CA 1.408 55.409 54.000 0.001 0.000 0.828 125 D CB -0.771 40.032 40.800 0.005 0.000 0.963 125 D HN 0.459 nan 8.370 nan 0.000 0.450 126 A N 1.376 124.196 122.820 0.000 0.000 1.972 126 A HA -0.001 4.319 4.320 0.000 0.000 0.219 126 A C 2.359 179.930 177.584 -0.022 0.000 1.169 126 A CA 2.010 54.045 52.037 -0.004 0.000 0.635 126 A CB -0.763 18.244 19.000 0.011 0.000 0.810 126 A HN 0.253 nan 8.150 nan 0.000 0.446 127 A N 0.078 122.881 122.820 -0.028 0.000 2.093 127 A HA -0.126 4.194 4.320 0.000 0.000 0.222 127 A C 1.151 178.715 177.584 -0.034 0.000 1.162 127 A CA 1.890 53.902 52.037 -0.041 0.000 0.655 127 A CB -0.232 18.748 19.000 -0.033 0.000 0.805 127 A HN 0.672 nan 8.150 nan 0.000 0.461 128 E N -1.087 119.097 120.200 -0.026 0.000 4.071 128 E HA 0.191 4.541 4.350 0.000 0.000 0.230 128 E C -0.925 175.661 176.600 -0.023 0.000 1.138 128 E CA -0.696 55.689 56.400 -0.024 0.000 1.388 128 E CB -1.940 27.747 29.700 -0.020 0.000 1.220 128 E HN 0.337 nan 8.360 nan 0.000 0.404 129 N N 1.680 120.365 118.700 -0.025 0.000 2.568 129 N HA -0.169 4.571 4.740 0.000 0.000 0.285 129 N C -0.121 175.376 175.510 -0.022 0.000 1.602 129 N CA 1.233 54.266 53.050 -0.027 0.000 1.043 129 N CB -0.149 38.318 38.487 -0.033 0.000 0.920 129 N HN 0.489 nan 8.380 nan 0.000 0.467 130 K N 0.326 120.715 120.400 -0.019 0.000 3.061 130 K HA 0.141 4.461 4.320 0.000 0.000 0.283 130 K C 0.641 177.234 176.600 -0.012 0.000 2.801 130 K CA 0.665 56.944 56.287 -0.015 0.000 1.574 130 K CB -0.525 31.968 32.500 -0.010 0.000 3.029 130 K HN 0.489 nan 8.250 nan 0.000 0.374 131 G N 1.703 110.500 108.800 -0.004 0.000 2.630 131 G HA2 0.148 4.108 3.960 0.000 0.000 0.236 131 G HA3 0.148 4.108 3.960 0.000 0.000 0.236 131 G C 0.960 175.857 174.900 -0.004 0.000 1.248 131 G CA 0.786 45.887 45.100 0.001 0.000 0.844 131 G HN 0.397 nan 8.290 nan 0.000 0.588 132 T N 1.143 115.693 114.554 -0.007 0.000 2.714 132 T HA -0.314 4.036 4.350 0.000 0.000 0.268 132 T C 2.687 177.372 174.700 -0.025 0.000 1.036 132 T CA 2.041 64.127 62.100 -0.023 0.000 1.148 132 T CB -0.512 68.344 68.868 -0.019 0.000 0.856 132 T HN 0.830 nan 8.240 nan 0.000 0.462 133 A N 1.800 124.634 122.820 0.022 0.000 1.884 133 A HA -0.126 4.194 4.320 0.000 0.000 0.219 133 A C 2.787 180.396 177.584 0.042 0.000 1.197 133 A CA 2.527 54.610 52.037 0.076 0.000 0.637 133 A CB -1.292 17.774 19.000 0.111 0.000 0.827 133 A HN 0.755 nan 8.150 nan 0.000 0.450 134 V N -2.233 117.688 119.914 0.011 0.000 2.667 134 V HA -0.141 3.979 4.120 0.000 0.000 0.252 134 V C 2.089 178.143 176.094 -0.067 0.000 1.065 134 V CA 2.389 64.680 62.300 -0.016 0.000 1.083 134 V CB -0.690 31.120 31.823 -0.023 0.000 0.692 134 V HN 0.538 nan 8.190 nan 0.000 0.468 135 K N 0.789 121.144 120.400 -0.076 0.000 1.991 135 K HA -0.204 4.116 4.320 0.000 0.000 0.207 135 K C 2.354 178.851 176.600 -0.171 0.000 1.045 135 K CA 1.916 58.142 56.287 -0.101 0.000 0.937 135 K CB -0.218 32.234 32.500 -0.080 0.000 0.720 135 K HN 0.402 nan 8.250 nan 0.000 0.438 136 K N 1.273 121.529 120.400 -0.241 0.000 2.103 136 K HA -0.153 4.167 4.320 0.000 0.000 0.207 136 K C 2.209 178.409 176.600 -0.668 0.000 1.048 136 K CA 1.250 57.270 56.287 -0.445 0.000 0.930 136 K CB -0.169 31.998 32.500 -0.555 0.000 0.716 136 K HN 0.068 nan 8.250 nan 0.000 0.444 137 R N 0.562 120.742 120.500 -0.532 0.000 2.066 137 R HA -0.112 4.228 4.340 0.000 0.000 0.232 137 R C 1.804 178.051 176.300 -0.090 0.000 1.131 137 R CA 1.568 57.441 56.100 -0.378 0.000 0.955 137 R CB -0.407 29.956 30.300 0.104 0.000 0.851 137 R HN 0.200 nan 8.270 nan 0.000 0.432 138 E N 1.315 121.442 120.200 -0.122 0.000 2.031 138 E HA -0.168 4.182 4.350 0.000 0.000 0.193 138 E C 1.477 178.068 176.600 -0.016 0.000 0.994 138 E CA 1.647 57.980 56.400 -0.112 0.000 0.800 138 E CB -0.407 29.221 29.700 -0.120 0.000 0.752 138 E HN 0.267 nan 8.360 nan 0.000 0.447 139 D N 0.085 120.439 120.400 -0.076 0.000 2.157 139 D HA -0.184 4.456 4.640 0.000 0.000 0.191 139 D C 2.065 178.352 176.300 -0.022 0.000 1.004 139 D CA 1.671 55.633 54.000 -0.064 0.000 0.854 139 D CB -0.361 40.369 40.800 -0.116 0.000 0.936 139 D HN 0.060 nan 8.370 nan 0.000 0.446 140 V N 0.469 120.362 119.914 -0.035 0.000 2.252 140 V HA -0.318 3.802 4.120 0.000 0.000 0.249 140 V C 2.073 178.191 176.094 0.040 0.000 1.056 140 V CA 2.147 64.445 62.300 -0.004 0.000 1.022 140 V CB -0.753 31.072 31.823 0.004 0.000 0.641 140 V HN 0.299 nan 8.190 nan 0.000 0.445 141 H N -0.169 118.889 119.070 -0.020 0.000 2.387 141 H HA -0.154 4.402 4.556 0.000 0.000 0.299 141 H C 2.387 177.710 175.328 -0.009 0.000 1.099 141 H CA 2.004 58.050 56.048 -0.002 0.000 1.315 141 H CB -0.340 29.422 29.762 0.000 0.000 1.380 141 H HN 0.335 nan 8.280 nan 0.000 0.513 142 R N 0.222 120.788 120.500 0.111 0.000 2.081 142 R HA -0.176 4.164 4.340 0.000 0.000 0.235 142 R C 2.070 178.387 176.300 0.029 0.000 1.131 142 R CA 1.765 57.894 56.100 0.049 0.000 0.960 142 R CB -0.216 30.095 30.300 0.018 0.000 0.856 142 R HN 0.278 nan 8.270 nan 0.000 0.436 143 M N 0.717 120.328 119.600 0.018 0.000 2.213 143 M HA 0.025 4.505 4.480 0.000 0.000 0.263 143 M C 0.652 176.961 176.300 0.014 0.000 1.062 143 M CA 1.365 56.671 55.300 0.010 0.000 1.105 143 M CB -0.125 32.474 32.600 -0.001 0.000 1.385 143 M HN 0.235 nan 8.290 nan 0.000 0.417 144 A N -0.554 122.272 122.820 0.009 0.000 2.274 144 A HA 0.564 4.884 4.320 0.000 0.000 0.297 144 A C 0.953 178.551 177.584 0.023 0.000 1.191 144 A CA 0.325 52.365 52.037 0.005 0.000 0.889 144 A CB 0.311 19.287 19.000 -0.039 0.000 1.294 144 A HN 0.641 nan 8.150 nan 0.000 0.506 145 E N -2.347 117.870 120.200 0.027 0.000 4.807 145 E HA -0.336 4.014 4.350 0.000 0.000 0.171 145 E C 1.063 177.673 176.600 0.016 0.000 1.266 145 E CA 3.509 59.927 56.400 0.030 0.000 2.327 145 E CB -1.936 27.788 29.700 0.040 0.000 1.829 145 E HN 1.560 nan 8.360 nan 0.000 0.414 146 A N -0.022 122.808 122.820 0.018 0.000 2.235 146 A HA 0.134 4.454 4.320 0.000 0.000 0.208 146 A C 1.815 179.409 177.584 0.017 0.000 1.172 146 A CA 1.156 53.198 52.037 0.009 0.000 0.786 146 A CB -0.265 18.742 19.000 0.012 0.000 0.804 146 A HN 0.439 nan 8.150 nan 0.000 0.479 147 N N -1.383 117.337 118.700 0.035 0.000 2.266 147 N HA 0.046 4.786 4.740 0.000 0.000 0.217 147 N C 1.053 176.623 175.510 0.101 0.000 1.211 147 N CA 0.047 53.147 53.050 0.083 0.000 0.881 147 N CB 0.183 38.716 38.487 0.076 0.000 1.153 147 N HN 0.359 nan 8.380 nan 0.000 0.489 148 K N 1.589 122.020 120.400 0.051 0.000 2.589 148 K HA 0.046 4.366 4.320 0.000 0.000 0.195 148 K C 1.496 178.094 176.600 -0.004 0.000 1.040 148 K CA 0.338 56.653 56.287 0.047 0.000 0.950 148 K CB 0.072 32.606 32.500 0.056 0.000 0.781 148 K HN 0.115 nan 8.250 nan 0.000 0.486 149 A N 0.148 122.933 122.820 -0.058 0.000 2.024 149 A HA -0.138 4.182 4.320 0.000 0.000 0.220 149 A C 1.348 178.759 177.584 -0.290 0.000 1.164 149 A CA 1.090 53.004 52.037 -0.206 0.000 0.643 149 A CB -0.418 18.388 19.000 -0.323 0.000 0.806 149 A HN 0.324 nan 8.150 nan 0.000 0.451 150 F N -0.368 119.527 119.950 -0.091 0.000 2.731 150 F HA 0.472 4.999 4.527 0.000 0.000 0.304 150 F C 1.330 177.086 175.800 -0.074 0.000 1.133 150 F CA 0.431 58.383 58.000 -0.081 0.000 1.380 150 F CB -0.523 38.388 39.000 -0.148 0.000 1.079 150 F HN 0.426 nan 8.300 nan 0.000 0.550 151 A N 0.880 123.688 122.820 -0.020 0.000 6.861 151 A HA -0.285 4.035 4.320 0.000 0.000 0.278 151 A C 0.957 178.216 177.584 -0.542 0.000 2.084 151 A CA 1.156 53.055 52.037 -0.230 0.000 0.701 151 A CB -1.086 17.886 19.000 -0.046 0.000 1.283 151 A HN 0.715 nan 8.150 nan 0.000 0.398 152 H N -1.773 116.931 119.070 -0.609 0.000 3.440 152 H HA 0.370 4.926 4.556 0.000 0.000 0.259 152 H C 0.624 175.525 175.328 -0.711 0.000 1.120 152 H CA 0.583 56.219 56.048 -0.688 0.000 1.191 152 H CB -0.154 29.443 29.762 -0.275 0.000 1.537 152 H HN 1.490 nan 8.280 nan 0.000 0.547 153 Y N 0.000 120.245 120.300 -0.091 0.000 2.660 153 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 153 Y CA 0.000 58.107 58.100 0.011 0.000 1.940 153 Y CB 0.000 38.469 38.460 0.016 0.000 1.050 153 Y HN 0.000 nan 8.280 nan 0.000 0.758