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 2aqq_1_C DATA FIRST_RESID 32 DATA SEQUENCE ASIEVKVQQL DPVNGNKDVG TVTITESNYG LVFTPDLQGL SEGLHGFHIH DATA SEQUENCE ENPScEPKEE EGKLTAGLGA GGHWDPKGAK QHGYPWQDDA HLGDLPALTV DATA SEQUENCE LHDGTATNPV LAPRLKHLDD VRGHSIMIHT GGDNHSDHPA PLGGGGPRMA DATA SEQUENCE cGVIK 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.577 177.584 -0.012 0.000 1.274 32 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 32 A CB 0.000 19.002 19.000 0.003 0.000 0.831 33 S N 0.513 116.203 115.700 -0.016 0.000 2.588 33 S HA 0.850 5.322 4.470 0.003 0.000 0.269 33 S C -1.234 173.350 174.600 -0.027 0.000 1.157 33 S CA -0.700 57.483 58.200 -0.028 0.000 0.824 33 S CB 1.108 64.294 63.200 -0.024 0.000 1.126 33 S HN 1.119 nan 8.310 nan 0.000 0.464 34 I N 1.142 121.689 120.570 -0.038 0.000 2.439 34 I HA 0.402 4.574 4.170 0.003 0.000 0.285 34 I C -0.417 175.689 176.117 -0.017 0.000 1.021 34 I CA -0.249 61.035 61.300 -0.027 0.000 1.091 34 I CB 1.892 39.873 38.000 -0.033 0.000 1.242 34 I HN 0.802 nan 8.210 nan 0.000 0.439 35 E N 6.632 126.829 120.200 -0.005 0.000 2.046 35 E HA 0.351 4.703 4.350 0.003 0.000 0.279 35 E C -1.239 175.370 176.600 0.015 0.000 0.989 35 E CA -0.540 55.864 56.400 0.007 0.000 0.798 35 E CB 1.197 30.900 29.700 0.005 0.000 1.086 35 E HN 0.349 nan 8.360 nan 0.000 0.399 36 V N 5.873 125.807 119.914 0.033 0.000 2.406 36 V HA 0.169 4.291 4.120 0.003 0.000 0.272 36 V C 0.335 176.452 176.094 0.038 0.000 1.043 36 V CA -0.670 61.654 62.300 0.040 0.000 0.915 36 V CB 1.143 33.010 31.823 0.073 0.000 0.988 36 V HN 0.538 nan 8.190 nan 0.000 0.466 37 K N 3.946 124.359 120.400 0.021 0.000 2.297 37 K HA 0.453 4.775 4.320 0.003 0.000 0.286 37 K C -0.581 176.028 176.600 0.014 0.000 1.053 37 K CA -0.160 56.136 56.287 0.013 0.000 0.940 37 K CB 1.671 34.172 32.500 0.003 0.000 1.019 37 K HN 0.445 nan 8.250 nan 0.000 0.475 38 V N 3.745 123.667 119.914 0.012 0.000 2.513 38 V HA 0.317 4.439 4.120 0.003 0.000 0.299 38 V C -0.047 176.039 176.094 -0.013 0.000 1.035 38 V CA -0.836 61.468 62.300 0.006 0.000 0.889 38 V CB 1.799 33.633 31.823 0.019 0.000 0.988 38 V HN 0.626 nan 8.190 nan 0.000 0.440 39 Q N 2.204 121.990 119.800 -0.023 0.000 2.375 39 Q HA 0.433 4.774 4.340 0.003 0.000 0.271 39 Q C -0.805 175.169 176.000 -0.043 0.000 1.074 39 Q CA -0.672 55.113 55.803 -0.031 0.000 0.808 39 Q CB 2.975 31.697 28.738 -0.027 0.000 1.327 39 Q HN 0.775 nan 8.270 nan 0.000 0.441 40 Q N 2.603 122.375 119.800 -0.046 0.000 2.313 40 Q HA 0.236 4.578 4.340 0.003 0.000 0.266 40 Q C -1.202 174.770 176.000 -0.046 0.000 0.989 40 Q CA -0.105 55.666 55.803 -0.054 0.000 0.890 40 Q CB 0.548 29.256 28.738 -0.050 0.000 1.200 40 Q HN 0.535 nan 8.270 nan 0.000 0.396 41 L N 3.926 125.118 121.223 -0.052 0.000 2.276 41 L HA 0.357 4.699 4.340 0.003 0.000 0.286 41 L C -0.418 176.431 176.870 -0.035 0.000 1.061 41 L CA -0.325 54.488 54.840 -0.045 0.000 0.807 41 L CB 0.975 43.000 42.059 -0.057 0.000 1.177 41 L HN 0.689 nan 8.230 nan 0.000 0.429 42 D N 4.525 124.909 120.400 -0.028 0.000 2.337 42 D HA 0.253 4.895 4.640 0.003 0.000 0.238 42 D C -2.123 174.166 176.300 -0.018 0.000 1.331 42 D CA -1.464 52.523 54.000 -0.021 0.000 0.967 42 D CB 1.881 42.669 40.800 -0.019 0.000 1.382 42 D HN 0.081 nan 8.370 nan 0.000 0.549 43 P HA -0.073 nan 4.420 nan 0.000 0.225 43 P C 1.375 178.669 177.300 -0.010 0.000 1.148 43 P CA 0.432 63.524 63.100 -0.013 0.000 0.779 43 P CB 0.658 32.350 31.700 -0.012 0.000 0.780 44 V N -0.138 119.770 119.914 -0.010 0.000 2.283 44 V HA -0.074 4.048 4.120 0.003 0.000 0.239 44 V C 1.672 177.761 176.094 -0.008 0.000 1.035 44 V CA 1.740 64.035 62.300 -0.008 0.000 1.018 44 V CB -0.765 31.054 31.823 -0.007 0.000 0.658 44 V HN 0.102 nan 8.190 nan 0.000 0.459 45 N N -0.035 118.659 118.700 -0.010 0.000 2.236 45 N HA 0.304 5.045 4.740 0.003 0.000 0.196 45 N C 0.603 176.106 175.510 -0.011 0.000 1.114 45 N CA 1.033 54.078 53.050 -0.010 0.000 0.859 45 N CB 1.273 39.754 38.487 -0.009 0.000 0.982 45 N HN 0.569 nan 8.380 nan 0.000 0.493 46 G N 1.166 109.959 108.800 -0.013 0.000 2.770 46 G HA2 -0.194 3.768 3.960 0.003 0.000 0.686 46 G HA3 -0.194 3.768 3.960 0.003 0.000 0.686 46 G C -0.888 174.002 174.900 -0.017 0.000 1.180 46 G CA -0.968 44.124 45.100 -0.014 0.000 0.767 46 G HN 0.055 nan 8.290 nan 0.000 0.646 47 N N 0.561 119.250 118.700 -0.019 0.000 2.415 47 N HA 0.474 5.215 4.740 0.003 0.000 0.248 47 N C 0.235 175.733 175.510 -0.021 0.000 1.271 47 N CA 0.326 53.362 53.050 -0.023 0.000 0.913 47 N CB 0.700 39.172 38.487 -0.024 0.000 1.129 47 N HN 0.660 nan 8.380 nan 0.000 0.444 48 K N 0.430 120.815 120.400 -0.024 0.000 2.468 48 K HA 0.261 4.583 4.320 0.003 0.000 0.252 48 K C -1.512 175.073 176.600 -0.025 0.000 0.932 48 K CA -0.762 55.511 56.287 -0.023 0.000 0.794 48 K CB 1.670 34.157 32.500 -0.023 0.000 1.241 48 K HN 0.352 nan 8.250 nan 0.000 0.428 49 D N 1.820 122.207 120.400 -0.021 0.000 2.458 49 D HA -0.009 4.633 4.640 0.003 0.000 0.243 49 D C 0.849 177.134 176.300 -0.024 0.000 1.146 49 D CA 0.182 54.170 54.000 -0.020 0.000 0.877 49 D CB 1.152 41.943 40.800 -0.015 0.000 1.176 49 D HN 0.337 nan 8.370 nan 0.000 0.461 50 V N -0.382 119.516 119.914 -0.028 0.000 3.432 50 V HA 0.607 4.728 4.120 0.003 0.000 0.298 50 V C 0.847 176.923 176.094 -0.031 0.000 1.464 50 V CA 0.570 62.848 62.300 -0.036 0.000 1.046 50 V CB 0.027 31.819 31.823 -0.053 0.000 0.887 50 V HN 0.745 nan 8.190 nan 0.000 0.441 51 G N 0.961 109.749 108.800 -0.019 0.000 2.265 51 G HA2 0.334 4.296 3.960 0.003 0.000 0.246 51 G HA3 0.334 4.296 3.960 0.003 0.000 0.246 51 G C -0.265 174.635 174.900 -0.000 0.000 1.299 51 G CA 0.403 45.495 45.100 -0.012 0.000 1.117 51 G HN 1.377 nan 8.290 nan 0.000 0.485 52 T N -3.209 111.349 114.554 0.008 0.000 2.865 52 T HA 0.758 5.110 4.350 0.003 0.000 0.294 52 T C -1.285 173.444 174.700 0.048 0.000 1.119 52 T CA -0.354 61.762 62.100 0.027 0.000 1.007 52 T CB 2.149 71.031 68.868 0.023 0.000 1.225 52 T HN 1.558 nan 8.240 nan 0.000 0.515 53 V N 1.564 121.529 119.914 0.086 0.000 2.524 53 V HA 0.518 4.639 4.120 0.003 0.000 0.297 53 V C -0.288 175.878 176.094 0.120 0.000 1.035 53 V CA -0.623 61.765 62.300 0.148 0.000 0.867 53 V CB 1.875 33.870 31.823 0.287 0.000 1.004 53 V HN 1.164 nan 8.190 nan 0.000 0.426 54 T N 6.606 121.210 114.554 0.083 0.000 2.767 54 T HA 0.627 4.979 4.350 0.003 0.000 0.284 54 T C -0.107 174.571 174.700 -0.037 0.000 0.973 54 T CA -0.087 62.027 62.100 0.024 0.000 0.996 54 T CB 0.738 69.614 68.868 0.014 0.000 0.927 54 T HN 0.393 nan 8.240 nan 0.000 0.456 55 I N 4.031 124.528 120.570 -0.120 0.000 2.336 55 I HA 0.441 4.612 4.170 0.003 0.000 0.292 55 I C 0.783 176.782 176.117 -0.196 0.000 0.991 55 I CA -0.637 60.476 61.300 -0.312 0.000 1.227 55 I CB 1.306 39.057 38.000 -0.414 0.000 1.366 55 I HN 0.659 nan 8.210 nan 0.000 0.466 56 T N 1.321 115.761 114.554 -0.190 0.000 2.887 56 T HA 0.539 4.891 4.350 0.003 0.000 0.292 56 T C -0.639 174.008 174.700 -0.088 0.000 1.087 56 T CA -1.069 60.973 62.100 -0.097 0.000 1.009 56 T CB 1.964 70.804 68.868 -0.045 0.000 1.203 56 T HN 0.484 nan 8.240 nan 0.000 0.518 57 E N 0.889 121.063 120.200 -0.044 0.000 2.179 57 E HA 0.580 4.932 4.350 0.003 0.000 0.275 57 E C -0.337 176.257 176.600 -0.011 0.000 0.945 57 E CA -0.864 55.518 56.400 -0.030 0.000 0.792 57 E CB 1.742 31.430 29.700 -0.020 0.000 1.125 57 E HN 0.792 nan 8.360 nan 0.000 0.397 58 S N 1.894 117.594 115.700 0.001 0.000 2.715 58 S HA 0.300 4.772 4.470 0.003 0.000 0.307 58 S C 0.465 175.035 174.600 -0.049 0.000 1.119 58 S CA -0.902 57.311 58.200 0.022 0.000 0.937 58 S CB 1.117 64.379 63.200 0.102 0.000 1.150 58 S HN 0.403 nan 8.310 nan 0.000 0.521 59 N N -0.160 118.465 118.700 -0.125 0.000 2.571 59 N HA 0.052 4.794 4.740 0.003 0.000 0.189 59 N C -0.366 174.723 175.510 -0.701 0.000 1.154 59 N CA 0.807 53.617 53.050 -0.401 0.000 0.907 59 N CB -0.447 37.727 38.487 -0.521 0.000 0.977 59 N HN 0.670 nan 8.380 nan 0.000 0.449 60 Y N -0.963 119.343 120.300 0.010 0.000 2.626 60 Y HA 0.443 4.995 4.550 0.002 0.000 0.248 60 Y C 1.328 177.248 175.900 0.034 0.000 1.147 60 Y CA -0.191 57.922 58.100 0.020 0.000 1.219 60 Y CB 0.813 39.290 38.460 0.028 0.000 1.279 60 Y HN -0.036 nan 8.280 nan 0.000 0.541 61 G N -0.090 108.763 108.800 0.088 0.000 2.353 61 G HA2 -0.004 3.958 3.960 0.003 0.000 0.424 61 G HA3 -0.004 3.958 3.960 0.003 0.000 0.424 61 G C -1.464 173.490 174.900 0.090 0.000 1.320 61 G CA -1.308 43.846 45.100 0.090 0.000 0.995 61 G HN 0.005 nan 8.290 nan 0.000 0.580 62 L N 0.021 121.309 121.223 0.110 0.000 2.416 62 L HA 0.491 4.832 4.340 0.003 0.000 0.272 62 L C 0.488 177.421 176.870 0.105 0.000 1.161 62 L CA -0.712 54.151 54.840 0.039 0.000 0.845 62 L CB 1.071 43.128 42.059 -0.005 0.000 1.119 62 L HN 0.371 nan 8.230 nan 0.000 0.464 63 V N 3.540 123.436 119.914 -0.030 0.000 2.435 63 V HA 0.354 4.475 4.120 0.003 0.000 0.290 63 V C -0.451 175.607 176.094 -0.061 0.000 1.030 63 V CA -0.386 61.968 62.300 0.090 0.000 0.881 63 V CB 1.486 33.356 31.823 0.079 0.000 0.983 63 V HN 0.343 nan 8.190 nan 0.000 0.445 64 F N 2.053 122.102 119.950 0.164 0.000 2.375 64 F HA 0.469 4.997 4.527 0.002 0.000 0.361 64 F C 0.712 176.602 175.800 0.151 0.000 1.117 64 F CA -0.481 57.639 58.000 0.201 0.000 1.037 64 F CB 1.621 40.845 39.000 0.374 0.000 1.192 64 F HN 0.324 nan 8.300 nan 0.000 0.452 65 T N 5.898 120.572 114.554 0.201 0.000 2.770 65 T HA 0.337 4.689 4.350 0.003 0.000 0.297 65 T C -2.567 172.192 174.700 0.099 0.000 0.997 65 T CA -1.411 60.764 62.100 0.124 0.000 0.949 65 T CB 1.078 69.989 68.868 0.072 0.000 0.941 65 T HN 0.216 nan 8.240 nan 0.000 0.457 66 P HA 0.452 nan 4.420 nan 0.000 0.282 66 P C -0.900 176.401 177.300 0.002 0.000 1.259 66 P CA -0.440 62.666 63.100 0.010 0.000 0.826 66 P CB 1.201 32.852 31.700 -0.083 0.000 1.064 67 D N 1.848 122.246 120.400 -0.004 0.000 2.714 67 D HA 0.343 4.984 4.640 0.003 0.000 0.264 67 D C -0.979 175.311 176.300 -0.017 0.000 1.231 67 D CA -0.124 53.873 54.000 -0.006 0.000 0.802 67 D CB -0.498 40.305 40.800 0.004 0.000 1.319 67 D HN 0.173 nan 8.370 nan 0.000 0.528 68 L N 1.184 122.386 121.223 -0.035 0.000 2.313 68 L HA 0.683 5.024 4.340 0.003 0.000 0.268 68 L C 0.165 177.007 176.870 -0.047 0.000 1.010 68 L CA -0.836 53.974 54.840 -0.048 0.000 0.814 68 L CB 1.924 43.934 42.059 -0.081 0.000 1.304 68 L HN 0.225 nan 8.230 nan 0.000 0.441 69 Q N -0.603 119.167 119.800 -0.050 0.000 2.590 69 Q HA 0.572 4.914 4.340 0.003 0.000 0.295 69 Q C 0.152 176.121 176.000 -0.052 0.000 0.973 69 Q CA -0.444 55.333 55.803 -0.043 0.000 0.768 69 Q CB 1.817 30.539 28.738 -0.028 0.000 1.479 69 Q HN 0.747 nan 8.270 nan 0.000 0.419 70 G N 0.076 108.849 108.800 -0.045 0.000 2.155 70 G HA2 -0.243 3.719 3.960 0.003 0.000 0.257 70 G HA3 -0.243 3.719 3.960 0.003 0.000 0.257 70 G C -0.252 174.610 174.900 -0.062 0.000 0.983 70 G CA 0.655 45.727 45.100 -0.046 0.000 0.676 70 G HN 0.403 nan 8.290 nan 0.000 0.528 71 L N 0.982 122.157 121.223 -0.081 0.000 2.375 71 L HA 0.616 4.957 4.340 0.003 0.000 0.268 71 L C 1.319 178.159 176.870 -0.050 0.000 1.058 71 L CA -0.407 54.363 54.840 -0.117 0.000 0.803 71 L CB 1.518 43.440 42.059 -0.229 0.000 1.212 71 L HN 0.350 nan 8.230 nan 0.000 0.451 72 S N -0.228 115.477 115.700 0.009 0.000 2.564 72 S HA 0.131 4.603 4.470 0.003 0.000 0.278 72 S C -0.174 174.531 174.600 0.176 0.000 1.333 72 S CA -0.888 57.364 58.200 0.086 0.000 1.048 72 S CB 0.655 63.932 63.200 0.128 0.000 0.900 72 S HN 0.650 nan 8.310 nan 0.000 0.505 73 E N 1.869 122.098 120.200 0.048 0.000 2.415 73 E HA 0.487 4.838 4.350 0.003 0.000 0.262 73 E C 0.590 177.217 176.600 0.044 0.000 1.038 73 E CA -0.394 56.032 56.400 0.042 0.000 0.921 73 E CB -0.046 29.631 29.700 -0.039 0.000 0.950 73 E HN 1.231 nan 8.360 nan 0.000 0.438 74 G N 1.328 110.150 108.800 0.038 0.000 2.353 74 G HA2 -0.029 3.932 3.960 0.003 0.000 0.615 74 G HA3 -0.029 3.932 3.960 0.003 0.000 0.615 74 G C -1.013 173.847 174.900 -0.067 0.000 1.280 74 G CA -0.668 44.405 45.100 -0.046 0.000 1.000 74 G HN 0.540 nan 8.290 nan 0.000 0.516 75 L N 1.184 122.330 121.223 -0.128 0.000 2.350 75 L HA 0.557 4.899 4.340 0.003 0.000 0.275 75 L C 0.277 176.993 176.870 -0.256 0.000 1.099 75 L CA -0.714 54.075 54.840 -0.086 0.000 0.808 75 L CB 1.095 43.134 42.059 -0.034 0.000 1.149 75 L HN 0.551 nan 8.230 nan 0.000 0.442 76 H N 1.411 120.473 119.070 -0.013 0.000 2.600 76 H HA 0.238 4.795 4.556 0.002 0.000 0.357 76 H C -0.040 175.294 175.328 0.010 0.000 1.106 76 H CA -0.697 55.351 56.048 -0.000 0.000 1.193 76 H CB 2.063 31.813 29.762 -0.020 0.000 1.594 76 H HN 0.751 nan 8.280 nan 0.000 0.526 77 G N 1.822 110.702 108.800 0.134 0.000 2.353 77 G HA2 0.143 4.104 3.960 0.003 0.000 0.239 77 G HA3 0.143 4.104 3.960 0.003 0.000 0.239 77 G C -0.942 173.932 174.900 -0.044 0.000 1.295 77 G CA 0.202 45.308 45.100 0.010 0.000 0.884 77 G HN 0.354 nan 8.290 nan 0.000 0.537 78 F N 3.212 122.816 119.950 -0.576 0.000 2.612 78 F HA 0.510 5.039 4.527 0.003 0.000 0.332 78 F C -0.525 174.941 175.800 -0.557 0.000 1.167 78 F CA -1.186 56.556 58.000 -0.429 0.000 0.970 78 F CB 1.094 39.983 39.000 -0.185 0.000 1.234 78 F HN 0.659 nan 8.300 nan 0.000 0.453 79 H N 4.594 123.575 119.070 -0.150 0.000 2.980 79 H HA 0.601 5.158 4.556 0.002 0.000 0.367 79 H C -0.920 174.286 175.328 -0.203 0.000 1.206 79 H CA -1.118 54.770 56.048 -0.267 0.000 1.126 79 H CB 2.025 31.552 29.762 -0.391 0.000 1.838 79 H HN 0.389 nan 8.280 nan 0.000 0.552 80 I N 2.458 123.001 120.570 -0.045 0.000 2.342 80 I HA 0.152 4.323 4.170 0.003 0.000 0.291 80 I C 0.076 176.259 176.117 0.110 0.000 1.010 80 I CA -0.177 61.132 61.300 0.014 0.000 1.308 80 I CB 0.441 38.457 38.000 0.027 0.000 1.400 80 I HN 0.472 nan 8.210 nan 0.000 0.488 81 H N 5.023 124.092 119.070 -0.001 0.000 2.525 81 H HA 0.134 4.691 4.556 0.001 0.000 0.340 81 H C 0.533 175.894 175.328 0.055 0.000 1.168 81 H CA -0.530 55.556 56.048 0.064 0.000 1.247 81 H CB 1.921 31.724 29.762 0.069 0.000 1.568 81 H HN 0.666 nan 8.280 nan 0.000 0.536 82 E N 1.625 121.943 120.200 0.197 0.000 2.085 82 E HA -0.146 4.205 4.350 0.003 0.000 0.194 82 E C -0.252 176.491 176.600 0.238 0.000 0.994 82 E CA 0.889 57.426 56.400 0.228 0.000 0.801 82 E CB 0.083 29.928 29.700 0.242 0.000 0.743 82 E HN 0.388 nan 8.360 nan 0.000 0.453 83 N N 2.101 120.894 118.700 0.154 0.000 2.509 83 N HA 0.154 4.896 4.740 0.003 0.000 0.287 83 N C -2.308 173.216 175.510 0.024 0.000 1.121 83 N CA -2.059 51.037 53.050 0.076 0.000 0.977 83 N CB 1.110 39.634 38.487 0.060 0.000 1.167 83 N HN 0.076 nan 8.380 nan 0.000 0.476 84 P HA 0.082 nan 4.420 nan 0.000 0.220 84 P C -0.745 176.533 177.300 -0.038 0.000 1.806 84 P CA 0.100 63.158 63.100 -0.069 0.000 0.976 84 P CB -0.004 31.623 31.700 -0.122 0.000 1.952 85 S N 0.326 116.015 115.700 -0.018 0.000 2.533 85 S HA 0.380 4.851 4.470 0.003 0.000 0.271 85 S C -0.073 174.513 174.600 -0.023 0.000 1.143 85 S CA -0.404 57.786 58.200 -0.018 0.000 0.891 85 S CB 0.821 64.016 63.200 -0.008 0.000 1.105 85 S HN 0.221 nan 8.310 nan 0.000 0.468 86 c N 2.947 121.528 118.600 -0.031 0.000 3.255 86 c HA 0.424 4.995 4.570 0.003 0.000 0.282 86 c C 0.234 174.301 174.090 -0.038 0.000 1.441 86 c CA -0.478 55.824 56.329 -0.046 0.000 1.785 86 c CB -0.990 41.492 42.510 -0.047 0.000 2.583 86 c HN 0.739 nan 8.230 nan 0.000 0.615 87 E N 3.368 123.552 120.200 -0.026 0.000 2.390 87 E HA 0.209 4.561 4.350 0.003 0.000 0.261 87 E C -2.252 174.337 176.600 -0.018 0.000 1.076 87 E CA -1.558 54.830 56.400 -0.020 0.000 0.905 87 E CB 0.278 29.970 29.700 -0.014 0.000 0.984 87 E HN 0.296 nan 8.360 nan 0.000 0.427 88 P HA 0.234 nan 4.420 nan 0.000 0.279 88 P C -0.536 176.761 177.300 -0.005 0.000 1.252 88 P CA -0.455 62.637 63.100 -0.013 0.000 0.811 88 P CB 1.067 32.759 31.700 -0.013 0.000 1.035 89 K N 0.970 121.370 120.400 -0.001 0.000 2.468 89 K HA 0.268 4.589 4.320 0.003 0.000 0.252 89 K C -0.488 176.115 176.600 0.004 0.000 0.932 89 K CA -0.766 55.523 56.287 0.004 0.000 0.794 89 K CB 2.321 34.826 32.500 0.009 0.000 1.241 89 K HN 0.523 nan 8.250 nan 0.000 0.428 90 E N 2.341 122.544 120.200 0.004 0.000 2.265 90 E HA -0.016 4.336 4.350 0.003 0.000 0.272 90 E C -0.863 175.741 176.600 0.006 0.000 1.067 90 E CA 0.170 56.572 56.400 0.004 0.000 0.900 90 E CB 0.604 30.306 29.700 0.003 0.000 1.017 90 E HN 0.386 nan 8.360 nan 0.000 0.431 91 E N 5.016 125.220 120.200 0.007 0.000 2.145 91 E HA 0.067 4.419 4.350 0.003 0.000 0.262 91 E C -0.890 175.714 176.600 0.007 0.000 0.883 91 E CA -0.345 56.060 56.400 0.008 0.000 0.748 91 E CB 0.603 30.309 29.700 0.012 0.000 1.140 91 E HN 0.637 nan 8.360 nan 0.000 0.417 92 E N 2.790 122.993 120.200 0.006 0.000 2.297 92 E HA -0.288 4.064 4.350 0.003 0.000 0.228 92 E C 0.538 177.140 176.600 0.004 0.000 1.213 92 E CA 0.509 56.911 56.400 0.004 0.000 0.712 92 E CB -1.569 28.134 29.700 0.004 0.000 1.202 92 E HN 1.093 nan 8.360 nan 0.000 0.376 93 G N 0.520 109.322 108.800 0.003 0.000 2.184 93 G HA2 -0.384 3.577 3.960 0.003 0.000 0.264 93 G HA3 -0.384 3.577 3.960 0.003 0.000 0.264 93 G C 0.182 175.084 174.900 0.002 0.000 0.975 93 G CA 0.849 45.951 45.100 0.003 0.000 0.642 93 G HN 0.341 nan 8.290 nan 0.000 0.536 94 K N 0.286 120.688 120.400 0.003 0.000 2.358 94 K HA 0.614 4.936 4.320 0.003 0.000 0.260 94 K C -0.124 176.478 176.600 0.003 0.000 0.956 94 K CA -1.191 55.098 56.287 0.003 0.000 0.834 94 K CB 0.877 33.380 32.500 0.004 0.000 1.102 94 K HN 0.126 nan 8.250 nan 0.000 0.431 95 L N 4.611 125.835 121.223 0.001 0.000 2.565 95 L HA 0.139 4.481 4.340 0.003 0.000 0.275 95 L C -0.865 176.005 176.870 -0.001 0.000 1.137 95 L CA 0.977 55.817 54.840 -0.000 0.000 0.915 95 L CB 0.277 42.334 42.059 -0.002 0.000 1.232 95 L HN 0.576 nan 8.230 nan 0.000 0.473 96 T N 5.347 119.901 114.554 0.001 0.000 2.767 96 T HA 0.609 4.960 4.350 0.003 0.000 0.288 96 T C 0.318 175.015 174.700 -0.006 0.000 0.963 96 T CA -0.187 61.914 62.100 0.001 0.000 1.019 96 T CB 1.096 69.970 68.868 0.009 0.000 0.923 96 T HN 0.851 nan 8.240 nan 0.000 0.468 97 A N 2.370 125.183 122.820 -0.012 0.000 2.546 97 A HA 0.484 4.805 4.320 0.003 0.000 0.243 97 A C 1.657 179.217 177.584 -0.040 0.000 1.063 97 A CA 0.331 52.352 52.037 -0.026 0.000 0.757 97 A CB -0.875 18.106 19.000 -0.031 0.000 0.991 97 A HN 1.633 nan 8.150 nan 0.000 0.503 98 G N 1.171 109.941 108.800 -0.050 0.000 2.186 98 G HA2 -0.272 3.689 3.960 0.003 0.000 0.266 98 G HA3 -0.272 3.689 3.960 0.003 0.000 0.266 98 G C 0.762 175.633 174.900 -0.049 0.000 0.982 98 G CA 0.759 45.815 45.100 -0.073 0.000 0.670 98 G HN 1.383 nan 8.290 nan 0.000 0.533 99 L N 1.289 122.503 121.223 -0.015 0.000 2.265 99 L HA 0.226 4.568 4.340 0.003 0.000 0.215 99 L C 2.644 179.529 176.870 0.024 0.000 1.117 99 L CA 2.722 57.572 54.840 0.015 0.000 0.782 99 L CB -0.797 41.273 42.059 0.018 0.000 0.914 99 L HN 0.312 nan 8.230 nan 0.000 0.441 100 G N -1.346 107.458 108.800 0.008 0.000 2.498 100 G HA2 -0.185 3.776 3.960 0.003 0.000 0.219 100 G HA3 -0.185 3.776 3.960 0.003 0.000 0.219 100 G C 1.519 176.436 174.900 0.028 0.000 1.119 100 G CA 0.582 45.691 45.100 0.014 0.000 0.766 100 G HN 0.567 nan 8.290 nan 0.000 0.552 101 A N -0.256 122.581 122.820 0.027 0.000 2.168 101 A HA 0.481 4.802 4.320 0.003 0.000 0.215 101 A C 1.800 179.478 177.584 0.157 0.000 1.152 101 A CA 1.453 53.528 52.037 0.063 0.000 0.716 101 A CB -0.573 18.420 19.000 -0.012 0.000 0.794 101 A HN 1.723 nan 8.150 nan 0.000 0.465 102 G N -1.995 106.893 108.800 0.147 0.000 2.642 102 G HA2 0.198 4.160 3.960 0.003 0.000 0.231 102 G HA3 0.198 4.160 3.960 0.003 0.000 0.231 102 G C 0.539 175.593 174.900 0.257 0.000 1.338 102 G CA -0.236 44.958 45.100 0.157 0.000 0.883 102 G HN 1.390 nan 8.290 nan 0.000 0.570 103 G N -2.011 106.866 108.800 0.129 0.000 2.510 103 G HA2 0.581 4.543 3.960 0.003 0.000 0.280 103 G HA3 0.581 4.543 3.960 0.003 0.000 0.280 103 G C 0.049 174.839 174.900 -0.183 0.000 1.386 103 G CA -0.100 45.011 45.100 0.018 0.000 1.047 103 G HN 0.890 nan 8.290 nan 0.000 0.527 104 H N -1.048 117.652 119.070 -0.616 0.000 2.886 104 H HA -0.003 4.554 4.556 0.002 0.000 0.329 104 H C -0.399 174.719 175.328 -0.350 0.000 1.044 104 H CA -0.672 54.956 56.048 -0.700 0.000 1.456 104 H CB 0.910 30.176 29.762 -0.827 0.000 1.464 104 H HN 0.443 nan 8.280 nan 0.000 0.573 105 W N 4.711 125.858 121.300 -0.255 0.000 2.505 105 W HA -0.041 4.620 4.660 0.001 0.000 0.332 105 W C -0.242 176.193 176.519 -0.140 0.000 1.434 105 W CA -0.238 56.992 57.345 -0.191 0.000 1.320 105 W CB -0.115 29.196 29.460 -0.248 0.000 1.363 105 W HN 0.577 nan 8.180 nan 0.000 0.565 106 D N 7.937 128.200 120.400 -0.228 0.000 2.849 106 D HA 0.204 4.845 4.640 0.003 0.000 0.314 106 D C -1.242 174.892 176.300 -0.276 0.000 1.210 106 D CA -1.130 52.720 54.000 -0.251 0.000 0.756 106 D CB 0.729 41.490 40.800 -0.065 0.000 1.222 106 D HN 0.170 nan 8.370 nan 0.000 0.521 107 P HA -0.110 nan 4.420 nan 0.000 0.222 107 P C 0.632 177.821 177.300 -0.186 0.000 1.147 107 P CA 0.637 63.563 63.100 -0.291 0.000 0.790 107 P CB 0.385 31.851 31.700 -0.390 0.000 0.780 108 K N -0.861 119.412 120.400 -0.212 0.000 2.404 108 K HA 0.245 4.566 4.320 0.003 0.000 0.194 108 K C 1.046 177.597 176.600 -0.082 0.000 1.023 108 K CA 0.488 56.698 56.287 -0.128 0.000 1.094 108 K CB -0.153 32.265 32.500 -0.136 0.000 0.841 108 K HN 0.111 nan 8.250 nan 0.000 0.523 109 G N 1.694 110.451 108.800 -0.072 0.000 2.246 109 G HA2 -0.340 3.622 3.960 0.003 0.000 0.273 109 G HA3 -0.340 3.622 3.960 0.003 0.000 0.273 109 G C 0.841 175.725 174.900 -0.026 0.000 1.055 109 G CA 0.342 45.421 45.100 -0.034 0.000 0.851 109 G HN 0.385 nan 8.290 nan 0.000 0.500 110 A N 0.056 122.860 122.820 -0.027 0.000 1.933 110 A HA 0.232 4.554 4.320 0.003 0.000 0.218 110 A C 1.873 179.434 177.584 -0.039 0.000 1.175 110 A CA 2.138 54.146 52.037 -0.049 0.000 0.628 110 A CB -0.348 18.600 19.000 -0.088 0.000 0.814 110 A HN 1.396 nan 8.150 nan 0.000 0.444 111 K N -1.109 119.314 120.400 0.039 0.000 3.069 111 K HA -0.226 4.096 4.320 0.003 0.000 0.267 111 K C -0.289 176.302 176.600 -0.016 0.000 1.082 111 K CA 1.209 57.531 56.287 0.059 0.000 0.782 111 K CB -1.853 30.655 32.500 0.015 0.000 1.230 111 K HN 0.989 nan 8.250 nan 0.000 0.488 112 Q N -1.317 118.345 119.800 -0.230 0.000 2.426 112 Q HA 0.376 4.718 4.340 0.003 0.000 0.278 112 Q C -1.207 174.289 176.000 -0.840 0.000 1.007 112 Q CA -1.231 54.363 55.803 -0.349 0.000 0.850 112 Q CB 1.192 29.811 28.738 -0.199 0.000 1.427 112 Q HN 0.239 nan 8.270 nan 0.000 0.391 113 H N 0.335 119.020 119.070 -0.641 0.000 2.548 113 H HA 0.773 5.330 4.556 0.003 0.000 0.331 113 H C -0.283 174.850 175.328 -0.325 0.000 1.093 113 H CA 1.276 57.013 56.048 -0.518 0.000 1.367 113 H CB 1.435 31.073 29.762 -0.207 0.000 1.455 113 H HN 0.900 nan 8.280 nan 0.000 0.519 114 G N 2.615 110.909 108.800 -0.842 0.000 2.772 114 G HA2 0.178 4.139 3.960 0.003 0.000 0.284 114 G HA3 0.178 4.139 3.960 0.003 0.000 0.284 114 G C -1.522 172.947 174.900 -0.718 0.000 1.217 114 G CA -0.751 43.960 45.100 -0.648 0.000 0.831 114 G HN 0.485 nan 8.290 nan 0.000 0.523 115 Y N 0.506 120.457 120.300 -0.582 0.000 2.300 115 Y HA 0.360 4.912 4.550 0.003 0.000 0.328 115 Y C -1.248 174.047 175.900 -1.008 0.000 1.270 115 Y CA -1.477 55.944 58.100 -1.132 0.000 1.352 115 Y CB 1.360 38.935 38.460 -1.473 0.000 1.286 115 Y HN 0.189 nan 8.280 nan 0.000 0.536 116 P HA -0.127 nan 4.420 nan 0.000 0.222 116 P C -0.044 177.142 177.300 -0.191 0.000 1.147 116 P CA 1.450 64.286 63.100 -0.439 0.000 0.790 116 P CB -0.035 31.504 31.700 -0.269 0.000 0.780 117 W N -1.289 120.007 121.300 -0.005 0.000 3.102 117 W HA 0.423 5.085 4.660 0.004 0.000 0.401 117 W C 0.039 176.549 176.519 -0.015 0.000 1.070 117 W CA -0.577 56.759 57.345 -0.015 0.000 1.921 117 W CB -1.056 28.377 29.460 -0.046 0.000 1.118 117 W HN -0.149 nan 8.180 nan 0.000 0.647 118 Q N 1.875 121.633 119.800 -0.070 0.000 2.340 118 Q HA 0.096 4.438 4.340 0.003 0.000 0.259 118 Q C 0.648 176.626 176.000 -0.036 0.000 0.964 118 Q CA -0.255 55.538 55.803 -0.017 0.000 0.900 118 Q CB 1.211 29.916 28.738 -0.055 0.000 1.228 118 Q HN 0.047 nan 8.270 nan 0.000 0.449 119 D N 2.440 122.837 120.400 -0.005 0.000 2.219 119 D HA -0.127 4.514 4.640 0.003 0.000 0.205 119 D C 0.168 176.436 176.300 -0.053 0.000 0.970 119 D CA 1.059 55.045 54.000 -0.024 0.000 0.851 119 D CB 0.339 41.136 40.800 -0.005 0.000 0.943 119 D HN 0.655 nan 8.370 nan 0.000 0.488 120 D N 0.012 120.378 120.400 -0.056 0.000 2.889 120 D HA 0.319 4.961 4.640 0.003 0.000 0.243 120 D C -0.171 176.053 176.300 -0.127 0.000 1.270 120 D CA -0.407 53.548 54.000 -0.076 0.000 0.838 120 D CB -0.038 40.729 40.800 -0.056 0.000 1.040 120 D HN -0.052 nan 8.370 nan 0.000 0.480 121 A N -0.024 122.703 122.820 -0.156 0.000 2.430 121 A HA 0.528 4.850 4.320 0.003 0.000 0.300 121 A C -0.661 176.811 177.584 -0.188 0.000 1.124 121 A CA -0.935 50.950 52.037 -0.255 0.000 0.766 121 A CB 0.529 19.360 19.000 -0.282 0.000 1.328 121 A HN 0.370 nan 8.150 nan 0.000 0.424 122 H N 0.409 119.413 119.070 -0.111 0.000 3.115 122 H HA -0.004 4.555 4.556 0.004 0.000 0.324 122 H C 1.043 176.286 175.328 -0.142 0.000 1.007 122 H CA 0.090 56.077 56.048 -0.101 0.000 1.385 122 H CB 0.477 30.248 29.762 0.015 0.000 1.351 122 H HN 0.555 nan 8.280 nan 0.000 0.592 123 L N 3.473 124.625 121.223 -0.119 0.000 2.265 123 L HA -0.029 4.313 4.340 0.003 0.000 0.215 123 L C 2.224 179.070 176.870 -0.041 0.000 1.117 123 L CA 1.821 56.535 54.840 -0.211 0.000 0.782 123 L CB -0.475 41.239 42.059 -0.575 0.000 0.914 123 L HN 0.832 nan 8.230 nan 0.000 0.441 124 G N -1.663 107.177 108.800 0.065 0.000 2.920 124 G HA2 -0.085 3.877 3.960 0.003 0.000 0.208 124 G HA3 -0.085 3.877 3.960 0.003 0.000 0.208 124 G C 0.009 174.946 174.900 0.062 0.000 1.159 124 G CA -0.170 45.035 45.100 0.174 0.000 0.784 124 G HN 0.308 nan 8.290 nan 0.000 0.535 125 D N 1.168 121.609 120.400 0.067 0.000 2.344 125 D HA 0.295 4.936 4.640 0.003 0.000 0.253 125 D C 0.579 176.888 176.300 0.017 0.000 1.255 125 D CA 0.289 54.343 54.000 0.090 0.000 0.894 125 D CB 1.224 42.000 40.800 -0.040 0.000 1.067 125 D HN 0.132 nan 8.370 nan 0.000 0.492 126 L N 3.170 124.407 121.223 0.023 0.000 2.365 126 L HA 0.492 4.833 4.340 0.003 0.000 0.267 126 L C -2.118 174.843 176.870 0.152 0.000 1.033 126 L CA -2.255 52.556 54.840 -0.049 0.000 0.802 126 L CB 0.784 42.612 42.059 -0.384 0.000 1.267 126 L HN 0.018 nan 8.230 nan 0.000 0.457 127 P HA 0.076 nan 4.420 nan 0.000 0.272 127 P C -0.831 176.663 177.300 0.323 0.000 1.223 127 P CA -0.236 63.037 63.100 0.288 0.000 0.784 127 P CB 0.604 32.477 31.700 0.288 0.000 0.923 128 A N 3.194 126.194 122.820 0.299 0.000 2.483 128 A HA 0.206 4.528 4.320 0.003 0.000 0.238 128 A C 0.017 177.663 177.584 0.102 0.000 1.070 128 A CA -0.069 52.074 52.037 0.177 0.000 0.770 128 A CB -0.544 18.526 19.000 0.117 0.000 1.008 128 A HN 0.513 nan 8.150 nan 0.000 0.497 129 L N 1.607 122.830 121.223 -0.000 0.000 2.350 129 L HA 0.304 4.646 4.340 0.003 0.000 0.275 129 L C 0.278 177.145 176.870 -0.004 0.000 1.099 129 L CA -0.200 54.563 54.840 -0.128 0.000 0.808 129 L CB 1.397 43.225 42.059 -0.385 0.000 1.149 129 L HN 0.699 nan 8.230 nan 0.000 0.442 130 T N 2.761 117.311 114.554 -0.007 0.000 2.743 130 T HA 0.365 4.716 4.350 0.003 0.000 0.292 130 T C -0.166 174.554 174.700 0.034 0.000 0.972 130 T CA -0.340 61.780 62.100 0.034 0.000 0.967 130 T CB 1.255 70.144 68.868 0.036 0.000 0.926 130 T HN 0.173 nan 8.240 nan 0.000 0.459 131 V N 5.940 125.904 119.914 0.083 0.000 2.347 131 V HA 0.377 4.499 4.120 0.003 0.000 0.280 131 V C 0.438 176.568 176.094 0.060 0.000 1.021 131 V CA -0.817 61.522 62.300 0.065 0.000 0.847 131 V CB 1.007 32.897 31.823 0.111 0.000 0.990 131 V HN 0.763 nan 8.190 nan 0.000 0.444 132 L N 2.688 123.937 121.223 0.045 0.000 2.475 132 L HA 0.261 4.603 4.340 0.003 0.000 0.250 132 L C 1.892 178.808 176.870 0.077 0.000 1.224 132 L CA -0.321 54.558 54.840 0.066 0.000 0.821 132 L CB 0.055 42.151 42.059 0.062 0.000 1.141 132 L HN 0.721 nan 8.230 nan 0.000 0.494 133 H N 0.638 119.718 119.070 0.017 0.000 2.390 133 H HA -0.205 4.353 4.556 0.003 0.000 0.298 133 H C 1.393 176.729 175.328 0.013 0.000 1.106 133 H CA 2.178 58.235 56.048 0.015 0.000 1.297 133 H CB 0.094 29.863 29.762 0.011 0.000 1.375 133 H HN 0.737 nan 8.280 nan 0.000 0.509 134 D N -1.008 119.453 120.400 0.101 0.000 2.338 134 D HA 0.056 4.698 4.640 0.003 0.000 0.239 134 D C 1.548 177.845 176.300 -0.004 0.000 1.095 134 D CA 0.716 54.744 54.000 0.047 0.000 0.888 134 D CB -0.725 40.112 40.800 0.062 0.000 0.899 134 D HN 0.546 nan 8.370 nan 0.000 0.525 135 G N 0.094 108.881 108.800 -0.022 0.000 2.155 135 G HA2 -0.272 3.689 3.960 0.003 0.000 0.257 135 G HA3 -0.272 3.689 3.960 0.003 0.000 0.257 135 G C 0.428 175.312 174.900 -0.027 0.000 0.983 135 G CA 0.769 45.851 45.100 -0.030 0.000 0.676 135 G HN 0.831 nan 8.290 nan 0.000 0.528 136 T N -2.377 112.170 114.554 -0.012 0.000 2.943 136 T HA 0.868 5.219 4.350 0.003 0.000 0.284 136 T C -0.155 174.534 174.700 -0.020 0.000 1.015 136 T CA 0.202 62.291 62.100 -0.018 0.000 1.042 136 T CB 2.493 71.357 68.868 -0.006 0.000 1.055 136 T HN 1.791 nan 8.240 nan 0.000 0.500 137 A N 1.380 124.179 122.820 -0.035 0.000 2.385 137 A HA 0.674 4.996 4.320 0.003 0.000 0.290 137 A C 0.617 178.180 177.584 -0.035 0.000 1.094 137 A CA -0.409 51.602 52.037 -0.043 0.000 0.729 137 A CB 1.060 20.006 19.000 -0.090 0.000 1.194 137 A HN 1.222 nan 8.150 nan 0.000 0.442 138 T N -1.639 112.906 114.554 -0.016 0.000 3.130 138 T HA 0.183 4.535 4.350 0.003 0.000 0.288 138 T C 0.264 174.970 174.700 0.010 0.000 0.936 138 T CA -0.034 62.065 62.100 -0.002 0.000 0.897 138 T CB -0.448 68.423 68.868 0.005 0.000 1.178 138 T HN 0.581 nan 8.240 nan 0.000 0.543 139 N N 3.896 122.601 118.700 0.009 0.000 2.420 139 N HA 0.189 4.930 4.740 0.003 0.000 0.262 139 N C -2.521 173.015 175.510 0.042 0.000 1.144 139 N CA -1.170 51.896 53.050 0.027 0.000 0.952 139 N CB 1.233 39.737 38.487 0.029 0.000 1.081 139 N HN 0.234 nan 8.380 nan 0.000 0.480 140 P HA 0.073 nan 4.420 nan 0.000 0.274 140 P C -0.619 176.769 177.300 0.147 0.000 1.231 140 P CA -0.288 62.880 63.100 0.113 0.000 0.790 140 P CB 1.320 33.083 31.700 0.104 0.000 0.951 141 V N 0.120 120.170 119.914 0.227 0.000 2.962 141 V HA 0.653 4.774 4.120 0.003 0.000 0.313 141 V C -0.824 175.471 176.094 0.335 0.000 1.099 141 V CA -1.253 61.201 62.300 0.256 0.000 0.971 141 V CB 1.809 33.790 31.823 0.263 0.000 1.028 141 V HN 0.425 nan 8.190 nan 0.000 0.430 142 L N 3.034 124.433 121.223 0.292 0.000 2.317 142 L HA 0.942 5.284 4.340 0.003 0.000 0.281 142 L C 0.241 177.298 176.870 0.312 0.000 1.024 142 L CA -0.254 54.769 54.840 0.305 0.000 0.810 142 L CB 1.572 43.767 42.059 0.227 0.000 1.240 142 L HN 1.142 nan 8.230 nan 0.000 0.427 143 A N 6.737 129.764 122.820 0.345 0.000 2.511 143 A HA 0.553 4.875 4.320 0.003 0.000 0.340 143 A C -1.886 175.840 177.584 0.237 0.000 1.396 143 A CA -1.185 51.017 52.037 0.275 0.000 0.887 143 A CB -0.040 19.160 19.000 0.334 0.000 1.145 143 A HN 0.705 nan 8.150 nan 0.000 0.497 144 P HA -0.191 nan 4.420 nan 0.000 0.219 144 P C 0.940 178.323 177.300 0.138 0.000 1.146 144 P CA 1.061 64.273 63.100 0.187 0.000 0.808 144 P CB 0.231 32.055 31.700 0.206 0.000 0.779 145 R N -0.855 119.719 120.500 0.123 0.000 2.299 145 R HA 0.209 4.551 4.340 0.003 0.000 0.197 145 R C 0.724 177.074 176.300 0.083 0.000 0.971 145 R CA 0.095 56.242 56.100 0.079 0.000 1.030 145 R CB -0.171 30.154 30.300 0.042 0.000 0.932 145 R HN 0.276 nan 8.270 nan 0.000 0.477 146 L N 1.272 122.572 121.223 0.128 0.000 2.287 146 L HA 0.281 4.623 4.340 0.003 0.000 0.287 146 L C 0.717 177.630 176.870 0.072 0.000 1.022 146 L CA -0.519 54.414 54.840 0.155 0.000 0.814 146 L CB 1.554 43.773 42.059 0.266 0.000 1.217 146 L HN -0.167 nan 8.230 nan 0.000 0.420 147 K N 0.994 121.383 120.400 -0.019 0.000 2.350 147 K HA 0.256 4.578 4.320 0.003 0.000 0.196 147 K C 0.356 176.701 176.600 -0.426 0.000 1.084 147 K CA 0.577 56.710 56.287 -0.257 0.000 0.967 147 K CB 0.535 32.782 32.500 -0.421 0.000 0.950 147 K HN 0.487 nan 8.250 nan 0.000 0.512 148 H N 0.369 119.484 119.070 0.076 0.000 2.572 148 H HA 0.254 4.811 4.556 0.002 0.000 0.359 148 H C 1.336 176.697 175.328 0.054 0.000 1.134 148 H CA -0.475 55.605 56.048 0.054 0.000 1.187 148 H CB 2.168 31.962 29.762 0.054 0.000 1.597 148 H HN -0.194 nan 8.280 nan 0.000 0.524 149 L N 0.676 121.980 121.223 0.135 0.000 2.042 149 L HA -0.198 4.143 4.340 0.003 0.000 0.210 149 L C 1.466 178.383 176.870 0.079 0.000 1.076 149 L CA 1.281 56.159 54.840 0.063 0.000 0.749 149 L CB -0.136 41.936 42.059 0.023 0.000 0.893 149 L HN 0.564 nan 8.230 nan 0.000 0.432 150 D N -0.106 120.350 120.400 0.095 0.000 2.263 150 D HA -0.171 4.470 4.640 0.003 0.000 0.208 150 D C 1.612 177.975 176.300 0.104 0.000 0.971 150 D CA 1.025 55.067 54.000 0.069 0.000 0.867 150 D CB -0.220 40.606 40.800 0.044 0.000 0.929 150 D HN 0.343 nan 8.370 nan 0.000 0.492 151 D N -0.190 120.316 120.400 0.176 0.000 2.264 151 D HA -0.098 4.544 4.640 0.003 0.000 0.208 151 D C 2.117 178.552 176.300 0.226 0.000 0.966 151 D CA 0.481 54.634 54.000 0.256 0.000 0.864 151 D CB 0.172 41.174 40.800 0.337 0.000 0.933 151 D HN 0.277 nan 8.370 nan 0.000 0.499 152 V N -2.227 117.758 119.914 0.117 0.000 3.660 152 V HA 0.234 4.355 4.120 0.003 0.000 0.276 152 V C 0.797 176.892 176.094 0.003 0.000 1.317 152 V CA -0.328 61.966 62.300 -0.010 0.000 1.097 152 V CB -0.277 31.577 31.823 0.051 0.000 0.863 152 V HN -0.137 nan 8.190 nan 0.000 0.438 153 R N 1.321 121.812 120.500 -0.014 0.000 2.643 153 R HA 0.475 4.817 4.340 0.003 0.000 0.270 153 R C 1.327 177.473 176.300 -0.256 0.000 1.061 153 R CA 0.836 56.884 56.100 -0.087 0.000 1.107 153 R CB 0.308 30.575 30.300 -0.056 0.000 0.999 153 R HN 0.658 nan 8.270 nan 0.000 0.460 154 G N 1.080 109.701 108.800 -0.297 0.000 2.132 154 G HA2 -0.212 3.750 3.960 0.003 0.000 0.234 154 G HA3 -0.212 3.750 3.960 0.003 0.000 0.234 154 G C -0.141 174.298 174.900 -0.768 0.000 0.989 154 G CA -0.174 44.645 45.100 -0.468 0.000 0.676 154 G HN 0.690 nan 8.290 nan 0.000 0.522 155 H N -0.532 118.405 119.070 -0.222 0.000 3.048 155 H HA 0.800 5.357 4.556 0.002 0.000 0.296 155 H C 0.155 175.390 175.328 -0.154 0.000 1.508 155 H CA 0.117 56.004 56.048 -0.268 0.000 1.250 155 H CB 1.510 30.932 29.762 -0.566 0.000 1.896 155 H HN 0.601 nan 8.280 nan 0.000 0.604 156 S N 0.306 116.028 115.700 0.036 0.000 2.568 156 S HA 0.539 5.011 4.470 0.003 0.000 0.293 156 S C -0.720 173.891 174.600 0.018 0.000 1.089 156 S CA -0.770 57.440 58.200 0.017 0.000 0.945 156 S CB 2.107 65.313 63.200 0.010 0.000 1.077 156 S HN 0.417 nan 8.310 nan 0.000 0.485 157 I N 1.860 122.431 120.570 0.001 0.000 2.354 157 I HA 0.699 4.871 4.170 0.003 0.000 0.292 157 I C -0.867 175.228 176.117 -0.036 0.000 0.989 157 I CA -0.967 60.311 61.300 -0.036 0.000 1.188 157 I CB 1.467 39.489 38.000 0.037 0.000 1.342 157 I HN 0.884 nan 8.210 nan 0.000 0.457 158 M N 8.269 127.829 119.600 -0.067 0.000 2.393 158 M HA 0.619 5.100 4.480 0.003 0.000 0.316 158 M C -1.642 174.648 176.300 -0.017 0.000 1.087 158 M CA -0.185 55.032 55.300 -0.138 0.000 0.937 158 M CB 1.575 33.936 32.600 -0.399 0.000 1.668 158 M HN 0.417 nan 8.290 nan 0.000 0.438 159 I N 4.615 125.142 120.570 -0.071 0.000 2.418 159 I HA 0.356 4.527 4.170 0.003 0.000 0.287 159 I C -0.322 175.724 176.117 -0.118 0.000 1.008 159 I CA -0.741 60.568 61.300 0.015 0.000 1.104 159 I CB 1.244 39.233 38.000 -0.019 0.000 1.264 159 I HN 0.603 nan 8.210 nan 0.000 0.438 160 H N 2.927 122.040 119.070 0.071 0.000 2.495 160 H HA 0.131 4.689 4.556 0.002 0.000 0.350 160 H C 0.870 176.318 175.328 0.200 0.000 1.202 160 H CA -0.215 55.899 56.048 0.109 0.000 1.322 160 H CB 1.987 31.829 29.762 0.134 0.000 1.544 160 H HN 0.532 nan 8.280 nan 0.000 0.565 161 T N 0.919 115.636 114.554 0.272 0.000 2.942 161 T HA 0.032 4.384 4.350 0.003 0.000 0.265 161 T C 1.061 175.872 174.700 0.186 0.000 1.062 161 T CA 0.818 63.069 62.100 0.252 0.000 1.139 161 T CB -0.344 68.604 68.868 0.134 0.000 0.883 161 T HN 0.683 nan 8.240 nan 0.000 0.468 162 G N -0.523 108.354 108.800 0.129 0.000 2.537 162 G HA2 0.571 4.532 3.960 0.003 0.000 0.297 162 G HA3 0.571 4.532 3.960 0.003 0.000 0.297 162 G C 0.517 175.390 174.900 -0.044 0.000 1.310 162 G CA -0.223 44.879 45.100 0.003 0.000 1.027 162 G HN 0.459 nan 8.290 nan 0.000 0.505 163 G N -1.704 107.043 108.800 -0.089 0.000 2.666 163 G HA2 0.448 4.410 3.960 0.003 0.000 0.207 163 G HA3 0.448 4.410 3.960 0.003 0.000 0.207 163 G C -1.094 173.769 174.900 -0.062 0.000 1.481 163 G CA 0.026 45.071 45.100 -0.091 0.000 1.071 163 G HN 0.579 nan 8.290 nan 0.000 0.572 164 D N -0.792 119.548 120.400 -0.100 0.000 2.452 164 D HA 0.081 4.722 4.640 0.003 0.000 0.226 164 D C -0.018 176.096 176.300 -0.311 0.000 1.366 164 D CA -0.616 53.279 54.000 -0.175 0.000 0.986 164 D CB 0.608 41.298 40.800 -0.184 0.000 1.420 164 D HN 0.271 nan 8.370 nan 0.000 0.583 165 N N 2.773 121.350 118.700 -0.204 0.000 2.268 165 N HA -0.052 4.690 4.740 0.003 0.000 0.204 165 N C -0.158 175.237 175.510 -0.192 0.000 1.124 165 N CA 0.032 53.002 53.050 -0.133 0.000 0.838 165 N CB -0.311 38.149 38.487 -0.045 0.000 0.994 165 N HN 0.463 nan 8.380 nan 0.000 0.489 166 H N -1.032 117.936 119.070 -0.169 0.000 2.713 166 H HA -0.157 4.401 4.556 0.003 0.000 0.311 166 H C -0.670 174.345 175.328 -0.521 0.000 1.175 166 H CA 1.117 56.837 56.048 -0.548 0.000 1.143 166 H CB -1.889 27.133 29.762 -1.233 0.000 1.434 166 H HN 0.512 nan 8.280 nan 0.000 0.418 167 S N -0.981 114.684 115.700 -0.058 0.000 2.588 167 S HA 0.266 4.738 4.470 0.003 0.000 0.269 167 S C 0.048 174.681 174.600 0.054 0.000 1.157 167 S CA -0.690 57.492 58.200 -0.029 0.000 0.824 167 S CB 1.696 64.891 63.200 -0.007 0.000 1.126 167 S HN 0.160 nan 8.310 nan 0.000 0.464 168 D N 1.046 121.468 120.400 0.037 0.000 2.342 168 D HA 0.164 4.805 4.640 0.003 0.000 0.221 168 D C -0.352 175.983 176.300 0.059 0.000 1.101 168 D CA 0.454 54.465 54.000 0.019 0.000 0.837 168 D CB 0.042 40.841 40.800 -0.000 0.000 0.938 168 D HN 0.546 nan 8.370 nan 0.000 0.508 169 H N 0.357 119.410 119.070 -0.029 0.000 2.589 169 H HA 0.244 4.801 4.556 0.002 0.000 0.351 169 H C -1.907 173.410 175.328 -0.017 0.000 1.074 169 H CA -1.514 54.521 56.048 -0.021 0.000 1.203 169 H CB 2.368 32.123 29.762 -0.013 0.000 1.558 169 H HN -0.276 nan 8.280 nan 0.000 0.522 170 P HA 0.136 nan 4.420 nan 0.000 0.235 170 P C -0.330 176.841 177.300 -0.214 0.000 1.177 170 P CA 0.319 63.035 63.100 -0.641 0.000 0.785 170 P CB 0.669 32.037 31.700 -0.553 0.000 0.885 171 A N 1.693 124.424 122.820 -0.149 0.000 2.337 171 A HA 0.651 4.972 4.320 0.003 0.000 0.329 171 A C -2.579 174.953 177.584 -0.087 0.000 1.146 171 A CA -2.222 49.757 52.037 -0.097 0.000 0.800 171 A CB 0.631 19.574 19.000 -0.094 0.000 1.220 171 A HN -0.060 nan 8.150 nan 0.000 0.472 172 P HA 0.182 nan 4.420 nan 0.000 0.269 172 P C 0.094 177.274 177.300 -0.200 0.000 1.215 172 P CA 0.288 63.321 63.100 -0.111 0.000 0.780 172 P CB 0.439 32.081 31.700 -0.098 0.000 0.898 173 L N 0.539 121.587 121.223 -0.291 0.000 3.737 173 L HA -0.301 4.041 4.340 0.003 0.000 0.418 173 L C 1.285 177.739 176.870 -0.693 0.000 1.216 173 L CA 0.713 55.164 54.840 -0.649 0.000 0.915 173 L CB -2.659 39.011 42.059 -0.647 0.000 1.834 173 L HN 0.877 nan 8.230 nan 0.000 0.943 174 G N -1.649 106.973 108.800 -0.296 0.000 2.184 174 G HA2 -0.022 3.940 3.960 0.003 0.000 0.264 174 G HA3 -0.022 3.940 3.960 0.003 0.000 0.264 174 G C 1.118 175.941 174.900 -0.128 0.000 0.975 174 G CA 0.594 45.623 45.100 -0.118 0.000 0.642 174 G HN 1.951 nan 8.290 nan 0.000 0.536 175 G N -1.325 107.386 108.800 -0.148 0.000 2.136 175 G HA2 0.113 4.075 3.960 0.003 0.000 0.242 175 G HA3 0.113 4.075 3.960 0.003 0.000 0.242 175 G C 1.889 176.735 174.900 -0.089 0.000 0.989 175 G CA 1.086 46.123 45.100 -0.105 0.000 0.682 175 G HN 1.914 nan 8.290 nan 0.000 0.522 176 G N -0.033 108.683 108.800 -0.140 0.000 2.422 176 G HA2 0.396 4.358 3.960 0.003 0.000 0.218 176 G HA3 0.396 4.358 3.960 0.003 0.000 0.218 176 G C 1.942 176.866 174.900 0.041 0.000 1.146 176 G CA 1.813 46.845 45.100 -0.114 0.000 0.769 176 G HN 2.218 nan 8.290 nan 0.000 0.547 177 G N 0.125 108.935 108.800 0.016 0.000 2.552 177 G HA2 -0.188 3.773 3.960 0.003 0.000 0.265 177 G HA3 -0.188 3.773 3.960 0.003 0.000 0.265 177 G C -2.180 172.864 174.900 0.239 0.000 1.234 177 G CA -0.129 45.028 45.100 0.095 0.000 0.944 177 G HN 0.531 nan 8.290 nan 0.000 0.568 178 P HA 0.220 nan 4.420 nan 0.000 0.266 178 P C -0.006 177.370 177.300 0.128 0.000 1.186 178 P CA 0.410 63.589 63.100 0.131 0.000 0.767 178 P CB 0.202 31.944 31.700 0.070 0.000 0.820 179 R N 2.698 123.192 120.500 -0.009 0.000 2.210 179 R HA 0.271 4.613 4.340 0.003 0.000 0.338 179 R C 1.118 177.337 176.300 -0.134 0.000 1.062 179 R CA -0.166 55.803 56.100 -0.218 0.000 0.902 179 R CB 0.260 30.422 30.300 -0.230 0.000 1.050 179 R HN 0.590 nan 8.270 nan 0.000 0.461 180 M N 1.637 121.158 119.600 -0.132 0.000 2.429 180 M HA 0.162 4.644 4.480 0.003 0.000 0.265 180 M C 0.009 176.249 176.300 -0.100 0.000 1.120 180 M CA 1.153 56.404 55.300 -0.081 0.000 1.173 180 M CB 0.685 33.258 32.600 -0.046 0.000 1.343 180 M HN 0.642 nan 8.290 nan 0.000 0.464 181 A N -0.995 121.750 122.820 -0.126 0.000 2.539 181 A HA 0.660 4.981 4.320 0.003 0.000 0.296 181 A C -1.539 175.984 177.584 -0.102 0.000 1.073 181 A CA -0.721 51.256 52.037 -0.101 0.000 0.700 181 A CB 1.583 20.526 19.000 -0.095 0.000 1.296 181 A HN 0.466 nan 8.150 nan 0.000 0.405 182 c N 0.022 118.580 118.600 -0.071 0.000 3.284 182 c HA 0.909 5.481 4.570 0.003 0.000 0.338 182 c C -0.162 173.911 174.090 -0.029 0.000 1.237 182 c CA 0.585 56.875 56.329 -0.065 0.000 1.276 182 c CB 1.136 43.582 42.510 -0.107 0.000 1.601 182 c HN 2.004 nan 8.230 nan 0.000 0.494 183 G N 2.294 111.088 108.800 -0.010 0.000 2.746 183 G HA2 0.616 4.577 3.960 0.003 0.000 0.297 183 G HA3 0.616 4.577 3.960 0.003 0.000 0.297 183 G C -1.754 173.147 174.900 0.002 0.000 1.426 183 G CA -0.298 44.805 45.100 0.005 0.000 0.989 183 G HN 0.948 nan 8.290 nan 0.000 0.520 184 V N 2.350 122.260 119.914 -0.007 0.000 2.439 184 V HA 0.351 4.473 4.120 0.003 0.000 0.282 184 V C 0.336 176.422 176.094 -0.012 0.000 1.039 184 V CA -0.535 61.756 62.300 -0.016 0.000 0.913 184 V CB 1.462 33.267 31.823 -0.028 0.000 0.983 184 V HN 0.587 nan 8.190 nan 0.000 0.460 185 I N 5.656 126.215 120.570 -0.019 0.000 2.308 185 I HA 0.229 4.401 4.170 0.003 0.000 0.293 185 I C 0.764 176.853 176.117 -0.048 0.000 1.078 185 I CA -0.201 61.088 61.300 -0.018 0.000 1.292 185 I CB 0.163 38.157 38.000 -0.010 0.000 1.423 185 I HN 0.617 nan 8.210 nan 0.000 0.493 186 K N 0.000 120.379 120.400 -0.036 0.000 2.780 186 K HA 0.000 4.322 4.320 0.003 0.000 0.191 186 K CA 0.000 56.261 56.287 -0.042 0.000 0.838 186 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543