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 3ix4_1_A DATA FIRST_RESID 6 DATA SEQUENCE GFLELERSSG KLEWSAILQK MASDLGFSKI LFGLLPKDSQ DYENAFIVGN DATA SEQUENCE YPAAWREHYD RAGYARVDPT VSHCTQSVLP IFWEPSIYQT RKQHEFFEEA DATA SEQUENCE SAAGLVYGLT MPLHGARGEL GALSLSVEAE NRAEANRFME SVLPTLWMLK DATA SEQUENCE DYALQSGAGL AFE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 4.047 3.960 0.146 0.000 0.244 6 G C 0.000 174.762 174.900 -0.230 0.000 0.946 6 G CA 0.000 44.951 45.100 -0.248 0.000 0.502 7 F N -1.000 118.729 119.950 -0.368 0.000 2.380 7 F HA -0.296 4.315 4.527 0.141 0.000 0.602 7 F C 1.737 177.452 175.800 -0.142 0.000 0.502 7 F CA 1.838 59.664 58.000 -0.290 0.000 1.342 7 F CB -0.982 37.733 39.000 -0.476 0.000 2.104 7 F HN 0.806 nan 8.300 nan 0.000 0.258 8 L N 1.514 122.666 121.223 -0.119 0.000 1.989 8 L HA -0.163 4.264 4.340 0.146 0.000 0.211 8 L C 2.012 178.779 176.870 -0.171 0.000 1.071 8 L CA 2.864 57.625 54.840 -0.132 0.000 0.749 8 L CB -0.757 41.261 42.059 -0.069 0.000 0.890 8 L HN 0.383 nan 8.230 nan 0.000 0.431 9 E N -0.483 119.625 120.200 -0.153 0.000 2.112 9 E HA -0.139 4.298 4.350 0.146 0.000 0.190 9 E C 2.288 178.790 176.600 -0.162 0.000 0.979 9 E CA 1.203 57.521 56.400 -0.136 0.000 0.814 9 E CB -0.228 29.401 29.700 -0.119 0.000 0.762 9 E HN 0.529 nan 8.360 nan 0.000 0.460 10 L N 1.173 122.258 121.223 -0.230 0.000 2.191 10 L HA -0.176 4.252 4.340 0.146 0.000 0.212 10 L C 2.271 179.079 176.870 -0.102 0.000 1.103 10 L CA 0.797 55.508 54.840 -0.215 0.000 0.769 10 L CB -0.152 41.742 42.059 -0.275 0.000 0.908 10 L HN 0.064 nan 8.230 nan 0.000 0.438 11 E N -0.401 119.621 120.200 -0.296 0.000 2.140 11 E HA -0.031 4.406 4.350 0.146 0.000 0.191 11 E C 2.212 178.737 176.600 -0.126 0.000 0.973 11 E CA 0.467 56.705 56.400 -0.270 0.000 0.829 11 E CB 0.019 29.445 29.700 -0.456 0.000 0.781 11 E HN 0.271 nan 8.360 nan 0.000 0.466 12 R N 1.464 121.897 120.500 -0.113 0.000 2.276 12 R HA 0.037 4.464 4.340 0.146 0.000 0.203 12 R C 1.100 177.381 176.300 -0.031 0.000 1.017 12 R CA 0.149 56.212 56.100 -0.063 0.000 1.010 12 R CB -0.471 29.793 30.300 -0.061 0.000 0.900 12 R HN 0.095 nan 8.270 nan 0.000 0.469 13 S N 0.638 116.331 115.700 -0.013 0.000 2.576 13 S HA 0.239 4.797 4.470 0.146 0.000 0.276 13 S C 0.247 174.874 174.600 0.045 0.000 1.339 13 S CA -0.604 57.614 58.200 0.030 0.000 1.039 13 S CB 1.559 64.803 63.200 0.073 0.000 0.902 13 S HN 0.190 nan 8.310 nan 0.000 0.516 14 S N 1.153 116.878 115.700 0.040 0.000 2.521 14 S HA 0.819 5.377 4.470 0.146 0.000 0.295 14 S C 0.255 174.881 174.600 0.042 0.000 1.098 14 S CA -0.190 58.027 58.200 0.028 0.000 0.999 14 S CB 0.653 63.858 63.200 0.010 0.000 1.034 14 S HN 2.454 nan 8.310 nan 0.000 0.483 15 G N 2.191 111.009 108.800 0.031 0.000 2.716 15 G HA2 -0.178 3.869 3.960 0.146 0.000 0.686 15 G HA3 -0.178 3.869 3.960 0.146 0.000 0.686 15 G C 0.136 175.088 174.900 0.087 0.000 1.337 15 G CA -0.081 45.043 45.100 0.040 0.000 0.829 15 G HN 0.930 nan 8.290 nan 0.000 0.599 16 K N 0.245 120.696 120.400 0.085 0.000 2.097 16 K HA -0.017 4.391 4.320 0.146 0.000 0.206 16 K C 2.510 179.204 176.600 0.156 0.000 1.049 16 K CA 1.550 57.918 56.287 0.135 0.000 0.933 16 K CB -0.179 32.378 32.500 0.095 0.000 0.717 16 K HN 0.476 nan 8.250 nan 0.000 0.442 17 L N 1.395 122.676 121.223 0.096 0.000 1.989 17 L HA -0.207 4.221 4.340 0.146 0.000 0.211 17 L C 2.195 179.114 176.870 0.083 0.000 1.071 17 L CA 1.996 56.881 54.840 0.075 0.000 0.749 17 L CB -0.621 41.465 42.059 0.046 0.000 0.890 17 L HN 0.404 nan 8.230 nan 0.000 0.431 18 E N -1.141 119.112 120.200 0.087 0.000 2.106 18 E HA -0.288 4.150 4.350 0.146 0.000 0.192 18 E C 2.046 178.698 176.600 0.086 0.000 0.984 18 E CA 1.433 57.873 56.400 0.067 0.000 0.806 18 E CB -0.334 29.398 29.700 0.054 0.000 0.750 18 E HN 0.589 nan 8.360 nan 0.000 0.458 19 W N 1.180 122.457 121.300 -0.038 0.000 2.355 19 W HA -0.188 4.569 4.660 0.161 0.000 0.309 19 W C 2.496 178.978 176.519 -0.062 0.000 1.206 19 W CA 2.066 59.377 57.345 -0.057 0.000 1.284 19 W CB -0.271 29.160 29.460 -0.048 0.000 1.145 19 W HN -0.003 nan 8.180 nan 0.000 0.502 20 S N 0.281 116.111 115.700 0.217 0.000 2.368 20 S HA -0.212 4.346 4.470 0.146 0.000 0.225 20 S C 1.968 176.543 174.600 -0.043 0.000 1.030 20 S CA 1.476 59.724 58.200 0.080 0.000 0.999 20 S CB -1.078 62.188 63.200 0.110 0.000 0.844 20 S HN 0.381 nan 8.310 nan 0.000 0.459 21 A N 1.331 124.136 122.820 -0.025 0.000 1.933 21 A HA -0.017 4.391 4.320 0.146 0.000 0.218 21 A C 2.081 179.611 177.584 -0.091 0.000 1.175 21 A CA 1.114 53.128 52.037 -0.039 0.000 0.628 21 A CB -0.659 18.331 19.000 -0.016 0.000 0.814 21 A HN 0.478 nan 8.150 nan 0.000 0.444 22 I N -1.094 119.383 120.570 -0.154 0.000 2.163 22 I HA -0.208 4.049 4.170 0.146 0.000 0.240 22 I C 2.414 178.375 176.117 -0.259 0.000 1.081 22 I CA 1.116 62.292 61.300 -0.207 0.000 1.353 22 I CB -0.291 37.550 38.000 -0.266 0.000 1.054 22 I HN 0.356 nan 8.210 nan 0.000 0.407 23 L N 0.650 121.628 121.223 -0.409 0.000 2.012 23 L HA -0.268 4.159 4.340 0.146 0.000 0.210 23 L C 2.550 179.312 176.870 -0.180 0.000 1.073 23 L CA 1.925 56.526 54.840 -0.397 0.000 0.748 23 L CB -0.649 41.025 42.059 -0.641 0.000 0.891 23 L HN 0.233 nan 8.230 nan 0.000 0.431 24 Q N -0.764 118.965 119.800 -0.118 0.000 2.096 24 Q HA -0.287 4.140 4.340 0.146 0.000 0.204 24 Q C 2.310 178.305 176.000 -0.008 0.000 0.982 24 Q CA 2.103 57.889 55.803 -0.029 0.000 0.850 24 Q CB -0.234 28.503 28.738 -0.002 0.000 0.901 24 Q HN 0.473 nan 8.270 nan 0.000 0.422 25 K N 0.360 120.739 120.400 -0.034 0.000 2.097 25 K HA -0.099 4.308 4.320 0.146 0.000 0.205 25 K C 2.035 178.634 176.600 -0.002 0.000 1.050 25 K CA 0.983 57.261 56.287 -0.015 0.000 0.938 25 K CB 0.056 32.537 32.500 -0.031 0.000 0.718 25 K HN 0.179 nan 8.250 nan 0.000 0.442 26 M N 0.082 119.664 119.600 -0.030 0.000 2.086 26 M HA -0.166 4.401 4.480 0.146 0.000 0.261 26 M C 2.353 178.690 176.300 0.060 0.000 1.067 26 M CA 1.757 57.053 55.300 -0.006 0.000 1.116 26 M CB -0.299 32.270 32.600 -0.053 0.000 1.348 26 M HN 0.241 nan 8.290 nan 0.000 0.407 27 A N -0.590 122.269 122.820 0.065 0.000 1.873 27 A HA -0.170 4.237 4.320 0.146 0.000 0.215 27 A C 2.265 179.999 177.584 0.250 0.000 1.186 27 A CA 2.177 54.312 52.037 0.163 0.000 0.616 27 A CB -0.968 18.095 19.000 0.105 0.000 0.823 27 A HN 0.469 nan 8.150 nan 0.000 0.442 28 S N -0.111 115.678 115.700 0.149 0.000 2.368 28 S HA -0.205 4.353 4.470 0.146 0.000 0.225 28 S C 1.637 176.297 174.600 0.099 0.000 1.030 28 S CA 1.832 60.102 58.200 0.116 0.000 0.999 28 S CB -0.570 62.669 63.200 0.066 0.000 0.844 28 S HN 0.548 nan 8.310 nan 0.000 0.459 29 D N 0.898 121.351 120.400 0.088 0.000 2.178 29 D HA -0.051 4.676 4.640 0.146 0.000 0.201 29 D C 1.752 178.123 176.300 0.119 0.000 0.980 29 D CA 0.640 54.686 54.000 0.077 0.000 0.842 29 D CB -0.443 40.390 40.800 0.054 0.000 0.948 29 D HN 0.336 nan 8.370 nan 0.000 0.472 30 L N -0.627 120.708 121.223 0.188 0.000 2.291 30 L HA 0.147 4.575 4.340 0.146 0.000 0.214 30 L C 1.546 178.627 176.870 0.353 0.000 1.120 30 L CA 1.595 56.598 54.840 0.272 0.000 0.799 30 L CB -0.070 42.206 42.059 0.362 0.000 0.925 30 L HN 0.243 nan 8.230 nan 0.000 0.446 31 G N -2.810 106.133 108.800 0.239 0.000 2.198 31 G HA2 -0.191 3.857 3.960 0.146 0.000 0.156 31 G HA3 -0.191 3.857 3.960 0.146 0.000 0.156 31 G C -0.013 174.680 174.900 -0.345 0.000 1.012 31 G CA -0.296 44.765 45.100 -0.065 0.000 0.692 31 G HN 0.125 nan 8.290 nan 0.000 0.492 32 F N 2.181 122.204 119.950 0.122 0.000 2.385 32 F HA 0.508 5.052 4.527 0.030 0.000 0.360 32 F C 1.641 177.469 175.800 0.046 0.000 1.122 32 F CA -0.039 58.012 58.000 0.085 0.000 1.090 32 F CB 1.933 41.013 39.000 0.134 0.000 1.150 32 F HN 0.095 nan 8.300 nan 0.000 0.472 33 S N 1.533 117.328 115.700 0.158 0.000 2.406 33 S HA 0.082 4.639 4.470 0.146 0.000 0.228 33 S C 0.562 175.254 174.600 0.153 0.000 1.020 33 S CA 0.576 58.841 58.200 0.108 0.000 0.965 33 S CB 0.024 63.250 63.200 0.043 0.000 0.798 33 S HN 0.353 nan 8.310 nan 0.000 0.488 34 K N 1.365 121.893 120.400 0.215 0.000 2.371 34 K HA 0.648 5.055 4.320 0.146 0.000 0.251 34 K C -0.671 176.150 176.600 0.368 0.000 0.934 34 K CA -0.649 55.806 56.287 0.282 0.000 0.798 34 K CB 2.123 34.777 32.500 0.256 0.000 1.204 34 K HN 0.542 nan 8.250 nan 0.000 0.427 35 I N -0.924 119.849 120.570 0.340 0.000 2.865 35 I HA 0.613 4.870 4.170 0.146 0.000 0.302 35 I C -1.349 174.719 176.117 -0.081 0.000 1.140 35 I CA -1.235 60.177 61.300 0.187 0.000 1.021 35 I CB 2.365 40.414 38.000 0.082 0.000 1.233 35 I HN 0.488 nan 8.210 nan 0.000 0.427 36 L N 4.812 125.865 121.223 -0.283 0.000 2.406 36 L HA 0.585 5.012 4.340 0.146 0.000 0.272 36 L C -1.890 174.938 176.870 -0.070 0.000 0.980 36 L CA -0.592 54.001 54.840 -0.411 0.000 0.831 36 L CB 1.859 43.316 42.059 -1.004 0.000 1.253 36 L HN 0.737 nan 8.230 nan 0.000 0.406 37 F N 4.571 124.466 119.950 -0.092 0.000 2.388 37 F HA 0.778 5.388 4.527 0.139 0.000 0.358 37 F C 0.198 176.003 175.800 0.010 0.000 1.122 37 F CA -0.370 57.648 58.000 0.030 0.000 1.056 37 F CB 1.351 40.469 39.000 0.196 0.000 1.155 37 F HN 0.424 nan 8.300 nan 0.000 0.461 38 G N 6.539 115.091 108.800 -0.412 0.000 2.566 38 G HA2 0.633 4.681 3.960 0.146 0.000 0.311 38 G HA3 0.633 4.681 3.960 0.146 0.000 0.311 38 G C -2.473 172.227 174.900 -0.334 0.000 1.322 38 G CA -0.676 44.269 45.100 -0.258 0.000 0.969 38 G HN 0.661 nan 8.290 nan 0.000 0.490 39 L N 1.483 122.656 121.223 -0.083 0.000 2.455 39 L HA 0.694 5.121 4.340 0.146 0.000 0.264 39 L C -1.132 175.883 176.870 0.243 0.000 0.968 39 L CA -0.593 54.255 54.840 0.012 0.000 0.827 39 L CB 2.078 44.138 42.059 0.003 0.000 1.317 39 L HN 0.480 nan 8.230 nan 0.000 0.407 40 L N 5.850 127.184 121.223 0.185 0.000 2.342 40 L HA 0.726 5.153 4.340 0.146 0.000 0.271 40 L C -2.203 174.614 176.870 -0.088 0.000 1.008 40 L CA -1.708 53.197 54.840 0.107 0.000 0.818 40 L CB 2.315 44.306 42.059 -0.115 0.000 1.296 40 L HN 0.473 nan 8.230 nan 0.000 0.427 41 P HA 0.090 nan 4.420 nan 0.000 0.277 41 P C -1.103 175.950 177.300 -0.413 0.000 1.271 41 P CA -0.746 61.801 63.100 -0.921 0.000 0.795 41 P CB 0.668 31.697 31.700 -1.118 0.000 1.101 42 K N 0.787 120.982 120.400 -0.341 0.000 2.550 42 K HA -0.110 4.298 4.320 0.146 0.000 0.280 42 K C -0.118 176.385 176.600 -0.161 0.000 0.987 42 K CA 0.714 56.887 56.287 -0.190 0.000 1.048 42 K CB -0.610 31.800 32.500 -0.150 0.000 0.879 42 K HN 0.446 nan 8.250 nan 0.000 0.491 43 D N 1.112 121.444 120.400 -0.115 0.000 2.772 43 D HA -0.170 4.558 4.640 0.146 0.000 0.233 43 D C -0.844 175.388 176.300 -0.113 0.000 1.143 43 D CA 1.083 55.026 54.000 -0.095 0.000 0.700 43 D CB -0.990 39.764 40.800 -0.077 0.000 1.076 43 D HN 0.387 nan 8.370 nan 0.000 0.430 44 S N -0.612 115.000 115.700 -0.147 0.000 2.482 44 S HA 0.424 4.981 4.470 0.146 0.000 0.303 44 S C 0.478 174.938 174.600 -0.234 0.000 1.091 44 S CA -0.432 57.666 58.200 -0.169 0.000 1.057 44 S CB 1.773 64.864 63.200 -0.183 0.000 1.031 44 S HN 0.130 nan 8.310 nan 0.000 0.485 45 Q N 2.024 121.683 119.800 -0.235 0.000 2.135 45 Q HA 0.162 4.589 4.340 0.146 0.000 0.231 45 Q C -1.008 174.762 176.000 -0.383 0.000 0.817 45 Q CA -0.134 55.456 55.803 -0.354 0.000 1.073 45 Q CB 0.557 29.234 28.738 -0.102 0.000 1.176 45 Q HN 0.611 nan 8.270 nan 0.000 0.478 46 D N -0.151 120.070 120.400 -0.299 0.000 2.619 46 D HA 0.019 4.746 4.640 0.146 0.000 0.224 46 D C 0.348 176.575 176.300 -0.121 0.000 1.133 46 D CA -0.120 53.797 54.000 -0.138 0.000 1.017 46 D CB -0.194 40.562 40.800 -0.073 0.000 1.077 46 D HN 0.198 nan 8.370 nan 0.000 0.503 47 Y N 0.574 120.892 120.300 0.030 0.000 2.256 47 Y HA -0.157 4.480 4.550 0.144 0.000 0.288 47 Y C 1.982 177.909 175.900 0.045 0.000 1.155 47 Y CA 0.848 58.974 58.100 0.044 0.000 1.203 47 Y CB 0.087 38.590 38.460 0.071 0.000 0.980 47 Y HN 0.236 nan 8.280 nan 0.000 0.530 48 E N -0.193 120.115 120.200 0.180 0.000 2.409 48 E HA -0.111 4.326 4.350 0.146 0.000 0.198 48 E C 0.437 177.075 176.600 0.065 0.000 1.024 48 E CA 0.826 57.290 56.400 0.108 0.000 0.861 48 E CB -0.258 29.486 29.700 0.073 0.000 0.788 48 E HN 0.534 nan 8.360 nan 0.000 0.521 49 N N -0.327 118.406 118.700 0.055 0.000 2.351 49 N HA 0.275 5.103 4.740 0.146 0.000 0.254 49 N C -0.691 174.858 175.510 0.065 0.000 1.241 49 N CA -0.313 52.764 53.050 0.046 0.000 0.883 49 N CB 0.986 39.494 38.487 0.035 0.000 1.202 49 N HN 0.006 nan 8.380 nan 0.000 0.512 50 A N 0.743 123.604 122.820 0.068 0.000 2.406 50 A HA 0.136 4.544 4.320 0.146 0.000 0.243 50 A C -0.314 177.341 177.584 0.120 0.000 1.082 50 A CA -0.101 51.995 52.037 0.097 0.000 0.786 50 A CB 0.028 19.076 19.000 0.079 0.000 1.029 50 A HN 0.376 nan 8.150 nan 0.000 0.495 51 F N 1.897 121.853 119.950 0.010 0.000 2.466 51 F HA 0.517 5.132 4.527 0.147 0.000 0.363 51 F C -0.303 175.486 175.800 -0.018 0.000 1.109 51 F CA -0.163 57.810 58.000 -0.044 0.000 1.161 51 F CB -0.018 38.876 39.000 -0.177 0.000 1.117 51 F HN 0.324 nan 8.300 nan 0.000 0.539 52 I N 6.922 127.203 120.570 -0.481 0.000 2.465 52 I HA 0.448 4.706 4.170 0.146 0.000 0.291 52 I C -1.075 174.811 176.117 -0.385 0.000 1.014 52 I CA -1.007 60.105 61.300 -0.313 0.000 1.093 52 I CB 1.955 39.849 38.000 -0.176 0.000 1.267 52 I HN 0.250 nan 8.210 nan 0.000 0.431 53 V N 4.514 124.351 119.914 -0.127 0.000 2.735 53 V HA 0.986 5.193 4.120 0.146 0.000 0.310 53 V C 0.234 176.353 176.094 0.042 0.000 1.061 53 V CA -0.146 62.150 62.300 -0.007 0.000 0.913 53 V CB 1.704 33.671 31.823 0.239 0.000 1.005 53 V HN 1.071 nan 8.190 nan 0.000 0.428 54 G N 3.873 112.692 108.800 0.031 0.000 2.334 54 G HA2 0.032 4.080 3.960 0.146 0.000 0.315 54 G HA3 0.032 4.080 3.960 0.146 0.000 0.315 54 G C -0.683 174.259 174.900 0.071 0.000 1.284 54 G CA -0.115 45.008 45.100 0.039 0.000 0.985 54 G HN 1.068 nan 8.290 nan 0.000 0.504 55 N N -0.976 117.803 118.700 0.132 0.000 2.282 55 N HA 0.194 5.021 4.740 0.146 0.000 0.240 55 N C -0.047 175.640 175.510 0.295 0.000 1.182 55 N CA -0.542 52.612 53.050 0.173 0.000 0.874 55 N CB -0.070 38.496 38.487 0.131 0.000 1.126 55 N HN 0.651 nan 8.380 nan 0.000 0.516 56 Y N 1.251 121.629 120.300 0.129 0.000 2.702 56 Y HA 0.045 4.667 4.550 0.120 0.000 0.336 56 Y C -1.431 174.571 175.900 0.169 0.000 1.235 56 Y CA -1.688 56.521 58.100 0.183 0.000 1.492 56 Y CB 0.341 38.957 38.460 0.259 0.000 1.308 56 Y HN 0.006 nan 8.280 nan 0.000 0.589 57 P HA -0.092 nan 4.420 nan 0.000 0.262 57 P C -0.163 177.285 177.300 0.247 0.000 1.182 57 P CA 0.485 63.707 63.100 0.204 0.000 0.761 57 P CB 0.860 32.649 31.700 0.148 0.000 0.795 58 A N 4.589 127.509 122.820 0.167 0.000 1.917 58 A HA -0.218 4.189 4.320 0.146 0.000 0.219 58 A C 2.125 179.795 177.584 0.144 0.000 1.182 58 A CA 2.221 54.339 52.037 0.135 0.000 0.633 58 A CB -1.489 17.564 19.000 0.088 0.000 0.819 58 A HN 0.553 nan 8.150 nan 0.000 0.448 59 A N -1.465 121.447 122.820 0.154 0.000 1.969 59 A HA -0.157 4.251 4.320 0.146 0.000 0.218 59 A C 2.091 179.826 177.584 0.251 0.000 1.169 59 A CA 1.253 53.384 52.037 0.156 0.000 0.635 59 A CB -0.845 18.228 19.000 0.121 0.000 0.810 59 A HN 0.889 nan 8.150 nan 0.000 0.445 60 W N 0.802 122.169 121.300 0.112 0.000 2.379 60 W HA -0.182 4.564 4.660 0.144 0.000 0.307 60 W C 2.180 178.845 176.519 0.243 0.000 1.200 60 W CA 1.479 58.927 57.345 0.170 0.000 1.297 60 W CB -0.221 29.289 29.460 0.083 0.000 1.140 60 W HN 0.300 nan 8.180 nan 0.000 0.507 61 R N 0.404 120.930 120.500 0.042 0.000 2.091 61 R HA -0.196 4.231 4.340 0.146 0.000 0.238 61 R C 2.163 178.427 176.300 -0.061 0.000 1.136 61 R CA 2.247 58.298 56.100 -0.082 0.000 0.959 61 R CB -0.529 29.793 30.300 0.037 0.000 0.856 61 R HN 0.292 nan 8.270 nan 0.000 0.437 62 E N -0.869 119.340 120.200 0.015 0.000 2.051 62 E HA -0.237 4.200 4.350 0.146 0.000 0.192 62 E C 1.906 178.514 176.600 0.012 0.000 0.991 62 E CA 1.402 57.816 56.400 0.023 0.000 0.799 62 E CB -0.170 29.561 29.700 0.051 0.000 0.748 62 E HN 0.384 nan 8.360 nan 0.000 0.449 63 H N -0.148 118.870 119.070 -0.086 0.000 2.353 63 H HA -0.184 4.459 4.556 0.144 0.000 0.300 63 H C 1.808 176.946 175.328 -0.316 0.000 1.090 63 H CA 1.783 57.744 56.048 -0.146 0.000 1.327 63 H CB -0.462 29.293 29.762 -0.011 0.000 1.383 63 H HN 0.257 nan 8.280 nan 0.000 0.508 64 Y N 1.003 120.910 120.300 -0.656 0.000 2.114 64 Y HA -0.289 4.351 4.550 0.150 0.000 0.282 64 Y C 2.054 177.711 175.900 -0.405 0.000 1.165 64 Y CA 2.161 59.889 58.100 -0.621 0.000 1.148 64 Y CB -0.170 37.918 38.460 -0.619 0.000 0.972 64 Y HN 0.300 nan 8.280 nan 0.000 0.504 65 D N -0.516 119.863 120.400 -0.035 0.000 2.097 65 D HA -0.165 4.563 4.640 0.146 0.000 0.197 65 D C 2.276 178.493 176.300 -0.138 0.000 0.984 65 D CA 1.134 55.118 54.000 -0.027 0.000 0.826 65 D CB -0.419 40.387 40.800 0.009 0.000 0.973 65 D HN 0.284 nan 8.370 nan 0.000 0.460 66 R N 0.519 120.921 120.500 -0.163 0.000 2.083 66 R HA -0.108 4.319 4.340 0.146 0.000 0.237 66 R C 1.816 177.966 176.300 -0.250 0.000 1.137 66 R CA 1.605 57.617 56.100 -0.147 0.000 0.951 66 R CB -0.193 30.071 30.300 -0.060 0.000 0.851 66 R HN 0.116 nan 8.270 nan 0.000 0.434 67 A N -0.433 122.077 122.820 -0.518 0.000 2.208 67 A HA 0.165 4.572 4.320 0.146 0.000 0.209 67 A C 1.169 178.430 177.584 -0.538 0.000 1.161 67 A CA 0.823 52.452 52.037 -0.681 0.000 0.782 67 A CB -0.130 17.983 19.000 -1.478 0.000 0.816 67 A HN 0.592 nan 8.150 nan 0.000 0.477 68 G N -1.619 106.930 108.800 -0.418 0.000 2.273 68 G HA2 -0.311 3.737 3.960 0.146 0.000 0.280 68 G HA3 -0.311 3.737 3.960 0.146 0.000 0.280 68 G C 0.376 175.106 174.900 -0.284 0.000 1.047 68 G CA 0.484 45.428 45.100 -0.260 0.000 0.869 68 G HN 0.387 nan 8.290 nan 0.000 0.502 69 Y N -0.457 119.472 120.300 -0.619 0.000 2.497 69 Y HA 0.099 4.736 4.550 0.144 0.000 0.292 69 Y C 2.889 178.284 175.900 -0.841 0.000 1.137 69 Y CA 0.825 58.416 58.100 -0.849 0.000 1.285 69 Y CB -0.674 37.054 38.460 -1.221 0.000 0.991 69 Y HN 0.548 nan 8.280 nan 0.000 0.556 70 A N 0.092 122.643 122.820 -0.449 0.000 2.024 70 A HA -0.206 4.202 4.320 0.146 0.000 0.220 70 A C 2.313 179.709 177.584 -0.313 0.000 1.164 70 A CA 1.413 53.276 52.037 -0.291 0.000 0.643 70 A CB -0.442 18.427 19.000 -0.219 0.000 0.806 70 A HN 0.401 nan 8.150 nan 0.000 0.451 71 R N -1.360 119.009 120.500 -0.219 0.000 2.275 71 R HA 0.133 4.561 4.340 0.146 0.000 0.199 71 R C 1.247 177.445 176.300 -0.169 0.000 0.989 71 R CA 0.829 56.837 56.100 -0.153 0.000 1.016 71 R CB 0.107 30.353 30.300 -0.090 0.000 0.918 71 R HN 0.434 nan 8.270 nan 0.000 0.473 72 V N -0.267 119.500 119.914 -0.245 0.000 2.854 72 V HA -0.039 4.168 4.120 0.146 0.000 0.236 72 V C 0.388 176.204 176.094 -0.463 0.000 1.157 72 V CA -0.011 62.122 62.300 -0.279 0.000 1.187 72 V CB 0.040 31.738 31.823 -0.209 0.000 0.949 72 V HN 0.150 nan 8.190 nan 0.000 0.488 73 D N 3.032 122.956 120.400 -0.793 0.000 2.661 73 D HA -0.060 4.667 4.640 0.146 0.000 0.244 73 D C -1.336 174.719 176.300 -0.408 0.000 1.196 73 D CA -0.990 52.443 54.000 -0.945 0.000 0.881 73 D CB 1.404 41.779 40.800 -0.709 0.000 1.141 73 D HN 0.203 nan 8.370 nan 0.000 0.530 74 P HA -0.129 nan 4.420 nan 0.000 0.226 74 P C 1.157 178.407 177.300 -0.085 0.000 1.153 74 P CA 1.021 64.021 63.100 -0.167 0.000 0.777 74 P CB -0.122 31.459 31.700 -0.199 0.000 0.794 75 T N -3.207 111.305 114.554 -0.069 0.000 2.951 75 T HA -0.033 4.405 4.350 0.146 0.000 0.268 75 T C 1.867 176.602 174.700 0.058 0.000 1.073 75 T CA 0.675 62.796 62.100 0.035 0.000 1.134 75 T CB -1.314 67.609 68.868 0.092 0.000 0.884 75 T HN -0.127 nan 8.240 nan 0.000 0.479 76 V N 2.896 122.788 119.914 -0.036 0.000 2.237 76 V HA -0.177 4.031 4.120 0.146 0.000 0.245 76 V C 3.238 179.320 176.094 -0.019 0.000 1.046 76 V CA 2.197 64.445 62.300 -0.086 0.000 1.007 76 V CB -1.125 30.521 31.823 -0.295 0.000 0.638 76 V HN 0.777 nan 8.190 nan 0.000 0.445 77 S N -0.506 115.178 115.700 -0.025 0.000 2.382 77 S HA -0.322 4.235 4.470 0.146 0.000 0.228 77 S C 2.030 176.664 174.600 0.056 0.000 1.027 77 S CA 1.787 59.995 58.200 0.014 0.000 0.991 77 S CB -0.896 62.300 63.200 -0.006 0.000 0.823 77 S HN 0.761 nan 8.310 nan 0.000 0.469 78 H N 0.932 120.002 119.070 0.001 0.000 2.319 78 H HA -0.106 4.538 4.556 0.146 0.000 0.299 78 H C 1.995 177.360 175.328 0.061 0.000 1.092 78 H CA 1.988 58.052 56.048 0.027 0.000 1.302 78 H CB -0.675 29.100 29.762 0.023 0.000 1.373 78 H HN 0.517 nan 8.280 nan 0.000 0.497 79 C N 0.859 120.219 119.300 0.100 0.000 2.411 79 C HA -0.127 4.420 4.460 0.146 0.000 0.279 79 C C 3.011 178.085 174.990 0.141 0.000 1.288 79 C CA 1.704 60.774 59.018 0.086 0.000 1.764 79 C CB -1.267 26.516 27.740 0.073 0.000 1.974 79 C HN 0.829 nan 8.230 nan 0.000 0.498 80 T N -1.600 113.018 114.554 0.108 0.000 3.035 80 T HA -0.127 4.310 4.350 0.146 0.000 0.268 80 T C 1.324 176.043 174.700 0.033 0.000 1.109 80 T CA 1.354 63.530 62.100 0.126 0.000 1.119 80 T CB -0.278 68.646 68.868 0.094 0.000 0.900 80 T HN 0.707 nan 8.240 nan 0.000 0.503 81 Q N -0.132 119.636 119.800 -0.054 0.000 2.316 81 Q HA 0.417 4.844 4.340 0.146 0.000 0.235 81 Q C 0.515 176.415 176.000 -0.167 0.000 0.863 81 Q CA -0.154 55.582 55.803 -0.111 0.000 0.939 81 Q CB 1.028 29.705 28.738 -0.102 0.000 1.108 81 Q HN 0.413 nan 8.270 nan 0.000 0.522 82 S N -0.621 114.952 115.700 -0.212 0.000 2.564 82 S HA 0.340 4.897 4.470 0.146 0.000 0.274 82 S C 0.150 174.749 174.600 -0.001 0.000 1.124 82 S CA -0.709 57.381 58.200 -0.184 0.000 0.869 82 S CB 1.832 64.799 63.200 -0.388 0.000 1.105 82 S HN 0.069 nan 8.310 nan 0.000 0.472 83 V N 1.795 121.741 119.914 0.053 0.000 3.647 83 V HA 0.509 4.716 4.120 0.146 0.000 0.279 83 V C 0.228 176.397 176.094 0.126 0.000 1.314 83 V CA 0.170 62.560 62.300 0.150 0.000 1.125 83 V CB -0.846 31.068 31.823 0.151 0.000 0.907 83 V HN 0.582 nan 8.190 nan 0.000 0.434 84 L N 2.265 123.578 121.223 0.151 0.000 2.379 84 L HA 0.513 4.940 4.340 0.146 0.000 0.269 84 L C -2.122 174.814 176.870 0.110 0.000 1.084 84 L CA -2.015 52.923 54.840 0.164 0.000 0.802 84 L CB 1.266 43.490 42.059 0.275 0.000 1.175 84 L HN 0.026 nan 8.230 nan 0.000 0.448 85 P HA 0.111 nan 4.420 nan 0.000 0.272 85 P C -0.866 176.326 177.300 -0.179 0.000 1.223 85 P CA -0.054 62.886 63.100 -0.267 0.000 0.784 85 P CB 1.381 32.740 31.700 -0.568 0.000 0.923 86 I N 2.496 122.883 120.570 -0.306 0.000 2.355 86 I HA 0.322 4.580 4.170 0.146 0.000 0.288 86 I C -0.652 175.394 176.117 -0.118 0.000 0.999 86 I CA -1.168 59.947 61.300 -0.308 0.000 1.163 86 I CB 0.236 37.847 38.000 -0.648 0.000 1.316 86 I HN 0.054 nan 8.210 nan 0.000 0.454 87 F N 6.384 126.352 119.950 0.029 0.000 2.418 87 F HA 0.166 4.779 4.527 0.144 0.000 0.341 87 F C -0.036 175.945 175.800 0.302 0.000 1.120 87 F CA -0.026 58.036 58.000 0.104 0.000 1.232 87 F CB 0.467 39.510 39.000 0.072 0.000 1.175 87 F HN 0.458 nan 8.300 nan 0.000 0.569 88 W N 3.353 124.836 121.300 0.305 0.000 1.303 88 W HA 0.185 4.940 4.660 0.157 0.000 0.478 88 W C 0.159 176.909 176.519 0.385 0.000 0.604 88 W CA -0.689 56.856 57.345 0.333 0.000 2.319 88 W CB -1.496 28.213 29.460 0.414 0.000 1.443 88 W HN 0.324 nan 8.180 nan 0.000 0.249 89 E N 1.936 122.396 120.200 0.433 0.000 2.319 89 E HA 0.111 4.548 4.350 0.146 0.000 0.268 89 E C -1.134 175.628 176.600 0.270 0.000 1.050 89 E CA -1.695 54.892 56.400 0.311 0.000 0.878 89 E CB 1.200 31.016 29.700 0.193 0.000 1.066 89 E HN -0.043 nan 8.360 nan 0.000 0.406 90 P HA -0.158 nan 4.420 nan 0.000 0.220 90 P C 1.149 178.526 177.300 0.130 0.000 1.148 90 P CA 1.219 64.414 63.100 0.158 0.000 0.803 90 P CB 0.199 31.916 31.700 0.028 0.000 0.782 91 S N 0.425 116.172 115.700 0.078 0.000 2.474 91 S HA -0.127 4.431 4.470 0.146 0.000 0.235 91 S C 2.029 176.629 174.600 -0.000 0.000 0.997 91 S CA 0.899 59.126 58.200 0.046 0.000 0.949 91 S CB -1.631 61.592 63.200 0.038 0.000 0.766 91 S HN 0.357 nan 8.310 nan 0.000 0.517 92 I N -2.346 118.162 120.570 -0.102 0.000 2.928 92 I HA 0.198 4.455 4.170 0.146 0.000 0.266 92 I C -0.178 175.741 176.117 -0.330 0.000 1.234 92 I CA 0.017 61.163 61.300 -0.257 0.000 1.483 92 I CB -0.418 37.369 38.000 -0.355 0.000 1.097 92 I HN 0.086 nan 8.210 nan 0.000 0.455 93 Y N 2.280 122.633 120.300 0.089 0.000 2.594 93 Y HA 0.379 5.014 4.550 0.142 0.000 0.342 93 Y C 1.187 177.170 175.900 0.138 0.000 1.010 93 Y CA -0.436 57.736 58.100 0.121 0.000 1.270 93 Y CB 0.712 39.275 38.460 0.172 0.000 1.125 93 Y HN 0.129 nan 8.280 nan 0.000 0.513 94 Q N 0.843 120.706 119.800 0.105 0.000 2.387 94 Q HA 0.026 4.453 4.340 0.146 0.000 0.208 94 Q C 0.953 176.859 176.000 -0.156 0.000 0.935 94 Q CA 0.678 56.506 55.803 0.042 0.000 0.891 94 Q CB 0.372 29.116 28.738 0.009 0.000 1.007 94 Q HN 0.695 nan 8.270 nan 0.000 0.548 95 T N -1.525 112.896 114.554 -0.222 0.000 2.816 95 T HA 0.228 4.665 4.350 0.146 0.000 0.282 95 T C 0.783 175.138 174.700 -0.575 0.000 0.993 95 T CA -0.566 61.365 62.100 -0.283 0.000 0.994 95 T CB 1.211 69.996 68.868 -0.139 0.000 1.025 95 T HN 0.047 nan 8.240 nan 0.000 0.529 96 R N 0.309 120.606 120.500 -0.339 0.000 2.096 96 R HA -0.014 4.413 4.340 0.146 0.000 0.235 96 R C 2.613 178.869 176.300 -0.073 0.000 1.127 96 R CA 1.380 57.361 56.100 -0.199 0.000 0.968 96 R CB -0.245 30.040 30.300 -0.024 0.000 0.861 96 R HN 0.649 nan 8.270 nan 0.000 0.440 97 K N 0.567 120.936 120.400 -0.051 0.000 2.097 97 K HA -0.186 4.221 4.320 0.146 0.000 0.206 97 K C 2.148 178.775 176.600 0.046 0.000 1.049 97 K CA 1.442 57.744 56.287 0.024 0.000 0.933 97 K CB 0.013 32.523 32.500 0.017 0.000 0.717 97 K HN 0.259 nan 8.250 nan 0.000 0.442 98 Q N -0.667 119.132 119.800 -0.001 0.000 2.172 98 Q HA -0.122 4.305 4.340 0.146 0.000 0.200 98 Q C 1.733 177.907 176.000 0.289 0.000 0.964 98 Q CA 1.189 57.081 55.803 0.149 0.000 0.855 98 Q CB -0.037 28.783 28.738 0.136 0.000 0.918 98 Q HN 0.565 nan 8.270 nan 0.000 0.444 99 H N -0.037 119.119 119.070 0.142 0.000 2.353 99 H HA -0.123 4.520 4.556 0.145 0.000 0.300 99 H C 2.024 177.407 175.328 0.092 0.000 1.090 99 H CA 0.991 57.089 56.048 0.083 0.000 1.327 99 H CB 0.198 29.989 29.762 0.049 0.000 1.383 99 H HN 0.279 nan 8.280 nan 0.000 0.508 100 E N 0.787 121.116 120.200 0.214 0.000 2.072 100 E HA -0.183 4.254 4.350 0.146 0.000 0.191 100 E C 1.902 178.559 176.600 0.096 0.000 0.985 100 E CA 0.679 57.174 56.400 0.158 0.000 0.801 100 E CB -0.080 29.728 29.700 0.179 0.000 0.750 100 E HN 0.370 nan 8.360 nan 0.000 0.452 101 F N 0.843 120.724 119.950 -0.115 0.000 2.095 101 F HA -0.240 4.374 4.527 0.146 0.000 0.298 101 F C 1.985 177.647 175.800 -0.230 0.000 1.104 101 F CA 1.836 59.629 58.000 -0.346 0.000 1.232 101 F CB -0.661 38.071 39.000 -0.447 0.000 0.987 101 F HN 0.123 nan 8.300 nan 0.000 0.475 102 F N 1.447 121.128 119.950 -0.448 0.000 2.095 102 F HA -0.204 4.412 4.527 0.148 0.000 0.298 102 F C 2.282 177.747 175.800 -0.559 0.000 1.104 102 F CA 2.345 59.885 58.000 -0.766 0.000 1.232 102 F CB -0.708 37.728 39.000 -0.940 0.000 0.987 102 F HN 0.091 nan 8.300 nan 0.000 0.475 103 E N -0.152 119.899 120.200 -0.249 0.000 2.077 103 E HA -0.209 4.228 4.350 0.146 0.000 0.193 103 E C 2.179 178.555 176.600 -0.373 0.000 0.989 103 E CA 1.415 57.657 56.400 -0.263 0.000 0.800 103 E CB -0.225 29.457 29.700 -0.031 0.000 0.746 103 E HN 0.517 nan 8.360 nan 0.000 0.452 104 E N 0.414 120.438 120.200 -0.293 0.000 2.047 104 E HA -0.140 4.298 4.350 0.146 0.000 0.191 104 E C 2.146 178.349 176.600 -0.661 0.000 0.987 104 E CA 0.906 57.185 56.400 -0.203 0.000 0.799 104 E CB -0.167 29.695 29.700 0.270 0.000 0.752 104 E HN 0.209 nan 8.360 nan 0.000 0.449 105 A N 1.165 123.312 122.820 -1.121 0.000 1.940 105 A HA -0.193 4.215 4.320 0.146 0.000 0.219 105 A C 2.398 179.303 177.584 -1.132 0.000 1.176 105 A CA 1.978 53.033 52.037 -1.636 0.000 0.631 105 A CB -0.615 17.491 19.000 -1.489 0.000 0.814 105 A HN 0.242 nan 8.150 nan 0.000 0.446 106 S N -0.434 114.681 115.700 -0.975 0.000 2.368 106 S HA -0.048 4.509 4.470 0.146 0.000 0.225 106 S C 2.191 176.458 174.600 -0.556 0.000 1.030 106 S CA 1.545 59.269 58.200 -0.794 0.000 0.999 106 S CB -0.501 62.152 63.200 -0.911 0.000 0.844 106 S HN 0.848 nan 8.310 nan 0.000 0.459 107 A N 1.208 123.739 122.820 -0.483 0.000 1.940 107 A HA 0.113 4.521 4.320 0.146 0.000 0.219 107 A C 2.292 179.681 177.584 -0.326 0.000 1.176 107 A CA 1.845 53.687 52.037 -0.325 0.000 0.631 107 A CB -1.200 17.658 19.000 -0.237 0.000 0.814 107 A HN 0.800 nan 8.150 nan 0.000 0.446 108 A N -1.925 120.612 122.820 -0.472 0.000 2.239 108 A HA 0.386 4.794 4.320 0.146 0.000 0.209 108 A C 1.800 179.135 177.584 -0.414 0.000 1.171 108 A CA 1.273 53.040 52.037 -0.450 0.000 0.768 108 A CB -1.018 17.539 19.000 -0.737 0.000 0.790 108 A HN 1.961 nan 8.150 nan 0.000 0.478 109 G N -1.697 106.859 108.800 -0.406 0.000 2.141 109 G HA2 -0.191 3.856 3.960 0.146 0.000 0.231 109 G HA3 -0.191 3.856 3.960 0.146 0.000 0.231 109 G C 0.020 174.727 174.900 -0.322 0.000 0.984 109 G CA 0.204 45.119 45.100 -0.309 0.000 0.660 109 G HN 0.527 nan 8.290 nan 0.000 0.525 110 L N 0.910 121.856 121.223 -0.462 0.000 2.426 110 L HA 0.585 5.013 4.340 0.146 0.000 0.255 110 L C 1.255 177.935 176.870 -0.317 0.000 1.080 110 L CA -0.482 54.165 54.840 -0.322 0.000 0.960 110 L CB 1.352 43.083 42.059 -0.547 0.000 1.326 110 L HN 0.083 nan 8.230 nan 0.000 0.441 111 V N 2.151 121.925 119.914 -0.234 0.000 3.013 111 V HA 0.230 4.437 4.120 0.146 0.000 0.238 111 V C 0.086 176.218 176.094 0.062 0.000 1.161 111 V CA 0.435 62.512 62.300 -0.373 0.000 1.170 111 V CB 0.416 31.781 31.823 -0.764 0.000 0.917 111 V HN 0.447 nan 8.190 nan 0.000 0.478 112 Y N 0.274 120.769 120.300 0.325 0.000 2.360 112 Y HA 0.772 5.402 4.550 0.133 0.000 0.337 112 Y C 0.613 176.522 175.900 0.016 0.000 1.039 112 Y CA -0.122 58.141 58.100 0.272 0.000 1.109 112 Y CB 1.917 40.466 38.460 0.147 0.000 1.201 112 Y HN 0.349 nan 8.280 nan 0.000 0.458 113 G N 1.729 110.461 108.800 -0.113 0.000 2.344 113 G HA2 0.404 4.452 3.960 0.146 0.000 0.282 113 G HA3 0.404 4.452 3.960 0.146 0.000 0.282 113 G C -2.159 171.992 174.900 -1.247 0.000 1.281 113 G CA -0.679 43.872 45.100 -0.915 0.000 0.877 113 G HN 0.863 nan 8.290 nan 0.000 0.494 114 L N -3.136 117.268 121.223 -1.367 0.000 2.540 114 L HA 0.960 5.387 4.340 0.146 0.000 0.256 114 L C -1.062 175.591 176.870 -0.363 0.000 1.001 114 L CA -0.940 53.385 54.840 -0.859 0.000 0.843 114 L CB 1.975 43.484 42.059 -0.915 0.000 1.436 114 L HN 0.600 nan 8.230 nan 0.000 0.410 115 T N 2.797 117.323 114.554 -0.046 0.000 2.809 115 T HA 0.555 4.992 4.350 0.146 0.000 0.284 115 T C -0.338 174.297 174.700 -0.109 0.000 0.992 115 T CA -0.390 61.757 62.100 0.077 0.000 0.957 115 T CB 1.314 70.358 68.868 0.294 0.000 0.942 115 T HN 0.460 nan 8.240 nan 0.000 0.439 116 M N 4.815 124.323 119.600 -0.153 0.000 2.063 116 M HA 0.313 4.881 4.480 0.146 0.000 0.348 116 M C -2.497 173.731 176.300 -0.119 0.000 1.180 116 M CA -2.425 52.747 55.300 -0.214 0.000 1.059 116 M CB 1.069 33.489 32.600 -0.301 0.000 1.544 116 M HN 0.160 nan 8.290 nan 0.000 0.447 117 P HA 0.215 nan 4.420 nan 0.000 0.269 117 P C -0.986 176.216 177.300 -0.163 0.000 1.209 117 P CA -0.000 63.046 63.100 -0.089 0.000 0.776 117 P CB 0.509 32.226 31.700 0.028 0.000 0.876 118 L N 3.634 124.675 121.223 -0.305 0.000 2.356 118 L HA 0.453 4.881 4.340 0.146 0.000 0.277 118 L C -0.193 176.406 176.870 -0.451 0.000 0.996 118 L CA -0.486 54.212 54.840 -0.237 0.000 0.822 118 L CB 1.301 43.267 42.059 -0.154 0.000 1.256 118 L HN 0.483 nan 8.230 nan 0.000 0.413 119 H N 1.572 120.655 119.070 0.022 0.000 3.092 119 H HA 0.406 5.051 4.556 0.148 0.000 0.308 119 H C 0.315 175.662 175.328 0.032 0.000 1.047 119 H CA -0.404 55.656 56.048 0.020 0.000 1.466 119 H CB 1.738 31.505 29.762 0.009 0.000 1.597 119 H HN 0.746 nan 8.280 nan 0.000 0.512 120 G N 0.732 109.603 108.800 0.119 0.000 2.537 120 G HA2 0.361 4.408 3.960 0.146 0.000 0.273 120 G HA3 0.361 4.408 3.960 0.146 0.000 0.273 120 G C 0.992 175.939 174.900 0.078 0.000 1.189 120 G CA -0.120 45.039 45.100 0.099 0.000 0.881 120 G HN 0.712 nan 8.290 nan 0.000 0.535 121 A N 0.398 123.256 122.820 0.065 0.000 2.070 121 A HA -0.006 4.401 4.320 0.146 0.000 0.220 121 A C 1.988 179.590 177.584 0.030 0.000 1.159 121 A CA 0.903 52.967 52.037 0.044 0.000 0.656 121 A CB -0.060 18.965 19.000 0.042 0.000 0.800 121 A HN 0.394 nan 8.150 nan 0.000 0.453 122 R N -1.421 119.097 120.500 0.029 0.000 2.586 122 R HA 0.265 4.692 4.340 0.146 0.000 0.336 122 R C 0.942 177.229 176.300 -0.021 0.000 1.060 122 R CA 0.519 56.620 56.100 0.002 0.000 1.079 122 R CB -0.358 29.942 30.300 -0.000 0.000 1.317 122 R HN 0.750 nan 8.270 nan 0.000 0.568 123 G N 1.398 110.199 108.800 0.001 0.000 2.143 123 G HA2 -0.298 3.750 3.960 0.146 0.000 0.249 123 G HA3 -0.298 3.750 3.960 0.146 0.000 0.249 123 G C -0.206 174.682 174.900 -0.020 0.000 0.981 123 G CA -0.025 45.070 45.100 -0.007 0.000 0.665 123 G HN 0.352 nan 8.290 nan 0.000 0.528 124 E N -0.673 119.523 120.200 -0.007 0.000 2.413 124 E HA 0.492 4.930 4.350 0.146 0.000 0.263 124 E C 0.193 176.801 176.600 0.013 0.000 1.015 124 E CA -0.044 56.356 56.400 0.000 0.000 0.916 124 E CB 1.106 30.875 29.700 0.116 0.000 0.947 124 E HN 0.494 nan 8.360 nan 0.000 0.440 125 L N 2.209 123.418 121.223 -0.022 0.000 2.376 125 L HA 0.754 5.182 4.340 0.146 0.000 0.275 125 L C -0.230 176.584 176.870 -0.094 0.000 0.987 125 L CA 0.089 54.886 54.840 -0.072 0.000 0.828 125 L CB 1.434 43.481 42.059 -0.021 0.000 1.249 125 L HN 0.511 nan 8.230 nan 0.000 0.409 126 G N 2.924 111.610 108.800 -0.190 0.000 2.749 126 G HA2 0.893 4.940 3.960 0.146 0.000 0.300 126 G HA3 0.893 4.940 3.960 0.146 0.000 0.300 126 G C -2.034 172.739 174.900 -0.210 0.000 1.352 126 G CA -0.288 44.693 45.100 -0.198 0.000 0.789 126 G HN 1.019 nan 8.290 nan 0.000 0.509 127 A N -0.868 121.811 122.820 -0.234 0.000 2.517 127 A HA 0.656 5.064 4.320 0.146 0.000 0.297 127 A C -1.872 175.616 177.584 -0.161 0.000 1.050 127 A CA -0.492 51.456 52.037 -0.148 0.000 0.694 127 A CB 1.886 20.855 19.000 -0.052 0.000 1.277 127 A HN 1.557 nan 8.150 nan 0.000 0.400 128 L N 2.044 123.225 121.223 -0.070 0.000 2.276 128 L HA 0.695 5.123 4.340 0.146 0.000 0.286 128 L C -0.378 176.487 176.870 -0.009 0.000 1.024 128 L CA 0.271 55.118 54.840 0.011 0.000 0.826 128 L CB 1.289 43.401 42.059 0.088 0.000 1.211 128 L HN 0.527 nan 8.230 nan 0.000 0.422 129 S N 5.663 121.390 115.700 0.045 0.000 2.475 129 S HA 0.835 5.392 4.470 0.146 0.000 0.298 129 S C -0.815 173.846 174.600 0.101 0.000 1.119 129 S CA -0.430 57.871 58.200 0.168 0.000 1.085 129 S CB 1.218 64.687 63.200 0.447 0.000 1.028 129 S HN 0.463 nan 8.310 nan 0.000 0.489 130 L N 2.008 123.190 121.223 -0.067 0.000 2.436 130 L HA 0.622 5.050 4.340 0.146 0.000 0.268 130 L C -0.077 176.720 176.870 -0.123 0.000 0.974 130 L CA -0.304 54.447 54.840 -0.148 0.000 0.826 130 L CB 2.066 43.702 42.059 -0.706 0.000 1.291 130 L HN 0.584 nan 8.230 nan 0.000 0.406 131 S N 1.642 117.441 115.700 0.165 0.000 2.537 131 S HA 0.837 5.395 4.470 0.146 0.000 0.301 131 S C -1.114 173.669 174.600 0.305 0.000 1.092 131 S CA -0.561 57.715 58.200 0.127 0.000 1.048 131 S CB 1.818 65.150 63.200 0.220 0.000 1.053 131 S HN 0.482 nan 8.310 nan 0.000 0.501 132 V N 3.421 123.461 119.914 0.210 0.000 2.680 132 V HA 0.599 4.807 4.120 0.146 0.000 0.309 132 V C -0.820 175.319 176.094 0.074 0.000 1.052 132 V CA -0.698 61.629 62.300 0.045 0.000 0.908 132 V CB 1.884 33.639 31.823 -0.114 0.000 1.001 132 V HN 1.023 nan 8.190 nan 0.000 0.431 133 E N 3.827 124.009 120.200 -0.030 0.000 2.259 133 E HA 0.700 5.138 4.350 0.146 0.000 0.281 133 E C -0.197 176.398 176.600 -0.009 0.000 1.037 133 E CA 0.479 56.887 56.400 0.013 0.000 0.854 133 E CB 1.478 31.154 29.700 -0.040 0.000 1.051 133 E HN 1.037 nan 8.360 nan 0.000 0.409 134 A N 3.064 125.962 122.820 0.130 0.000 2.594 134 A HA 0.371 4.779 4.320 0.146 0.000 0.291 134 A C 0.118 177.764 177.584 0.103 0.000 1.105 134 A CA -0.690 51.361 52.037 0.023 0.000 0.694 134 A CB 1.134 20.048 19.000 -0.144 0.000 1.291 134 A HN 0.551 nan 8.150 nan 0.000 0.410 135 E N 0.115 120.323 120.200 0.012 0.000 2.285 135 E HA -0.009 4.429 4.350 0.146 0.000 0.194 135 E C -0.118 176.518 176.600 0.060 0.000 0.997 135 E CA 1.389 57.812 56.400 0.039 0.000 0.845 135 E CB -0.099 29.602 29.700 0.001 0.000 0.782 135 E HN 0.705 nan 8.360 nan 0.000 0.491 136 N N -1.682 116.989 118.700 -0.048 0.000 3.046 136 N HA 0.129 4.956 4.740 0.146 0.000 0.243 136 N C 0.068 175.286 175.510 -0.487 0.000 1.452 136 N CA -0.725 52.276 53.050 -0.081 0.000 0.882 136 N CB 1.005 39.480 38.487 -0.020 0.000 1.425 136 N HN -0.272 nan 8.380 nan 0.000 0.517 137 R N -0.496 119.769 120.500 -0.392 0.000 2.115 137 R HA 0.027 4.454 4.340 0.146 0.000 0.230 137 R C 1.560 177.710 176.300 -0.251 0.000 1.111 137 R CA 1.662 57.484 56.100 -0.464 0.000 0.976 137 R CB -0.545 29.760 30.300 0.009 0.000 0.870 137 R HN 0.698 nan 8.270 nan 0.000 0.445 138 A N 0.861 123.593 122.820 -0.146 0.000 1.877 138 A HA -0.216 4.192 4.320 0.146 0.000 0.216 138 A C 2.012 179.535 177.584 -0.100 0.000 1.186 138 A CA 1.578 53.560 52.037 -0.092 0.000 0.620 138 A CB -0.568 18.399 19.000 -0.056 0.000 0.822 138 A HN 0.513 nan 8.150 nan 0.000 0.443 139 E N -0.165 119.957 120.200 -0.129 0.000 2.077 139 E HA -0.156 4.281 4.350 0.146 0.000 0.193 139 E C 2.219 178.766 176.600 -0.088 0.000 0.989 139 E CA 1.046 57.386 56.400 -0.099 0.000 0.800 139 E CB -0.237 29.399 29.700 -0.107 0.000 0.746 139 E HN 0.530 nan 8.360 nan 0.000 0.452 140 A N 1.447 124.144 122.820 -0.204 0.000 1.883 140 A HA -0.217 4.191 4.320 0.146 0.000 0.217 140 A C 1.959 179.567 177.584 0.040 0.000 1.186 140 A CA 1.654 53.620 52.037 -0.117 0.000 0.624 140 A CB -0.610 18.184 19.000 -0.343 0.000 0.822 140 A HN 0.253 nan 8.150 nan 0.000 0.444 141 N N -0.344 118.341 118.700 -0.025 0.000 2.188 141 N HA -0.106 4.721 4.740 0.146 0.000 0.184 141 N C 1.869 177.370 175.510 -0.016 0.000 1.018 141 N CA 1.196 54.236 53.050 -0.016 0.000 0.858 141 N CB -0.397 38.046 38.487 -0.072 0.000 0.989 141 N HN 0.524 nan 8.380 nan 0.000 0.426 142 R N -0.247 120.249 120.500 -0.007 0.000 2.081 142 R HA -0.101 4.327 4.340 0.146 0.000 0.235 142 R C 2.080 178.398 176.300 0.029 0.000 1.131 142 R CA 1.077 57.178 56.100 0.002 0.000 0.960 142 R CB -0.524 29.779 30.300 0.005 0.000 0.856 142 R HN 0.227 nan 8.270 nan 0.000 0.436 143 F N 1.416 121.329 119.950 -0.061 0.000 2.102 143 F HA -0.169 4.443 4.527 0.142 0.000 0.298 143 F C 2.171 177.954 175.800 -0.029 0.000 1.105 143 F CA 1.558 59.513 58.000 -0.075 0.000 1.239 143 F CB -0.195 38.718 39.000 -0.145 0.000 0.991 143 F HN -0.119 nan 8.300 nan 0.000 0.474 144 M N 0.047 119.553 119.600 -0.157 0.000 2.159 144 M HA -0.221 4.347 4.480 0.146 0.000 0.263 144 M C 2.290 178.579 176.300 -0.019 0.000 1.063 144 M CA 2.042 57.301 55.300 -0.068 0.000 1.110 144 M CB -0.702 32.098 32.600 0.333 0.000 1.374 144 M HN 0.324 nan 8.290 nan 0.000 0.411 145 E N 0.376 120.562 120.200 -0.024 0.000 2.110 145 E HA -0.189 4.248 4.350 0.146 0.000 0.193 145 E C 1.948 178.523 176.600 -0.042 0.000 0.988 145 E CA 1.675 58.070 56.400 -0.009 0.000 0.804 145 E CB 0.093 29.770 29.700 -0.038 0.000 0.745 145 E HN 0.517 nan 8.360 nan 0.000 0.458 146 S N -0.227 115.401 115.700 -0.120 0.000 2.447 146 S HA -0.109 4.449 4.470 0.146 0.000 0.233 146 S C 1.836 176.358 174.600 -0.129 0.000 1.006 146 S CA 1.095 59.226 58.200 -0.116 0.000 0.957 146 S CB 0.117 63.249 63.200 -0.113 0.000 0.773 146 S HN 0.268 nan 8.310 nan 0.000 0.507 147 V N -2.226 117.565 119.914 -0.205 0.000 3.477 147 V HA 0.447 4.654 4.120 0.146 0.000 0.297 147 V C 1.720 177.839 176.094 0.043 0.000 1.433 147 V CA 0.047 62.283 62.300 -0.108 0.000 1.052 147 V CB -0.290 31.405 31.823 -0.214 0.000 0.895 147 V HN 0.307 nan 8.190 nan 0.000 0.438 148 L N 1.870 123.144 121.223 0.085 0.000 2.043 148 L HA 0.037 4.464 4.340 0.146 0.000 0.212 148 L C -0.100 176.931 176.870 0.269 0.000 1.075 148 L CA 2.742 57.710 54.840 0.213 0.000 0.752 148 L CB -1.416 40.822 42.059 0.299 0.000 0.891 148 L HN 0.292 nan 8.230 nan 0.000 0.432 149 P HA -0.092 nan 4.420 nan 0.000 0.218 149 P C 1.564 178.972 177.300 0.180 0.000 1.149 149 P CA 1.622 64.818 63.100 0.160 0.000 0.817 149 P CB -0.138 31.599 31.700 0.062 0.000 0.785 150 T N -0.245 114.397 114.554 0.146 0.000 2.737 150 T HA -0.066 4.372 4.350 0.146 0.000 0.265 150 T C 1.776 176.575 174.700 0.165 0.000 1.038 150 T CA 0.894 63.080 62.100 0.143 0.000 1.144 150 T CB -0.927 68.010 68.868 0.114 0.000 0.866 150 T HN 0.043 nan 8.240 nan 0.000 0.434 151 L N -0.300 121.013 121.223 0.150 0.000 2.042 151 L HA -0.135 4.292 4.340 0.146 0.000 0.210 151 L C 2.579 179.512 176.870 0.105 0.000 1.076 151 L CA 1.363 56.251 54.840 0.080 0.000 0.749 151 L CB -0.357 41.705 42.059 0.006 0.000 0.893 151 L HN 0.473 nan 8.230 nan 0.000 0.432 152 W N 0.404 121.712 121.300 0.013 0.000 2.363 152 W HA -0.193 4.555 4.660 0.147 0.000 0.296 152 W C 2.435 178.951 176.519 -0.006 0.000 1.212 152 W CA 1.302 58.650 57.345 0.005 0.000 1.260 152 W CB -0.213 29.255 29.460 0.013 0.000 1.131 152 W HN 0.193 nan 8.180 nan 0.000 0.530 153 M N -0.519 119.251 119.600 0.283 0.000 2.123 153 M HA -0.218 4.350 4.480 0.146 0.000 0.263 153 M C 2.193 178.591 176.300 0.163 0.000 1.069 153 M CA 1.223 56.612 55.300 0.148 0.000 1.133 153 M CB -1.210 31.510 32.600 0.201 0.000 1.356 153 M HN -0.124 nan 8.290 nan 0.000 0.415 154 L N 1.885 123.249 121.223 0.235 0.000 2.013 154 L HA -0.252 4.175 4.340 0.146 0.000 0.212 154 L C 2.327 179.303 176.870 0.176 0.000 1.073 154 L CA 2.242 57.224 54.840 0.238 0.000 0.753 154 L CB -0.667 41.468 42.059 0.127 0.000 0.890 154 L HN 0.284 nan 8.230 nan 0.000 0.432 155 K N -1.556 118.898 120.400 0.091 0.000 2.147 155 K HA -0.134 4.274 4.320 0.146 0.000 0.205 155 K C 1.675 178.347 176.600 0.119 0.000 1.049 155 K CA 1.789 58.126 56.287 0.082 0.000 0.936 155 K CB -0.742 31.735 32.500 -0.038 0.000 0.722 155 K HN 0.313 nan 8.250 nan 0.000 0.446 156 D N 0.097 120.525 120.400 0.045 0.000 2.137 156 D HA -0.065 4.662 4.640 0.146 0.000 0.202 156 D C 1.820 178.113 176.300 -0.012 0.000 0.970 156 D CA 1.024 55.016 54.000 -0.014 0.000 0.837 156 D CB -0.294 40.433 40.800 -0.121 0.000 0.981 156 D HN 0.304 nan 8.370 nan 0.000 0.475 157 Y N 1.398 121.718 120.300 0.033 0.000 2.165 157 Y HA -0.202 4.433 4.550 0.142 0.000 0.286 157 Y C 2.543 178.606 175.900 0.272 0.000 1.155 157 Y CA 1.056 59.171 58.100 0.025 0.000 1.164 157 Y CB -0.164 38.324 38.460 0.047 0.000 0.978 157 Y HN -0.066 nan 8.280 nan 0.000 0.513 158 A N -0.171 122.876 122.820 0.379 0.000 1.898 158 A HA -0.183 4.224 4.320 0.146 0.000 0.216 158 A C 2.107 179.975 177.584 0.472 0.000 1.181 158 A CA 1.585 53.825 52.037 0.339 0.000 0.620 158 A CB -0.943 18.182 19.000 0.208 0.000 0.819 158 A HN 0.447 nan 8.150 nan 0.000 0.442 159 L N -0.524 120.983 121.223 0.475 0.000 2.017 159 L HA -0.159 4.269 4.340 0.146 0.000 0.208 159 L C 2.407 179.476 176.870 0.332 0.000 1.073 159 L CA 2.781 57.896 54.840 0.459 0.000 0.745 159 L CB -0.886 41.337 42.059 0.273 0.000 0.894 159 L HN 0.426 nan 8.230 nan 0.000 0.432 160 Q N -0.768 119.200 119.800 0.281 0.000 2.084 160 Q HA -0.181 4.247 4.340 0.146 0.000 0.202 160 Q C 2.532 178.716 176.000 0.308 0.000 0.978 160 Q CA 2.172 58.126 55.803 0.252 0.000 0.844 160 Q CB -0.538 28.319 28.738 0.198 0.000 0.898 160 Q HN 0.603 nan 8.270 nan 0.000 0.426 161 S N -1.345 114.630 115.700 0.459 0.000 2.355 161 S HA -0.037 4.521 4.470 0.146 0.000 0.222 161 S C 1.782 176.404 174.600 0.037 0.000 1.031 161 S CA 1.235 59.661 58.200 0.376 0.000 0.993 161 S CB -0.652 62.911 63.200 0.605 0.000 0.859 161 S HN 0.625 nan 8.310 nan 0.000 0.453 162 G N 0.265 109.049 108.800 -0.027 0.000 2.511 162 G HA2 0.152 4.199 3.960 0.146 0.000 0.217 162 G HA3 0.152 4.199 3.960 0.146 0.000 0.217 162 G C 1.553 176.195 174.900 -0.429 0.000 1.133 162 G CA 0.745 45.477 45.100 -0.613 0.000 0.792 162 G HN 0.613 nan 8.290 nan 0.000 0.539 163 A N 1.008 123.762 122.820 -0.110 0.000 1.902 163 A HA 0.162 4.570 4.320 0.146 0.000 0.217 163 A C 2.648 180.105 177.584 -0.212 0.000 1.181 163 A CA 2.041 54.020 52.037 -0.097 0.000 0.623 163 A CB -0.919 18.154 19.000 0.122 0.000 0.818 163 A HN 0.441 nan 8.150 nan 0.000 0.443 164 G N -0.258 108.441 108.800 -0.168 0.000 2.402 164 G HA2 -0.084 3.963 3.960 0.146 0.000 0.216 164 G HA3 -0.084 3.963 3.960 0.146 0.000 0.216 164 G C 1.482 176.200 174.900 -0.303 0.000 1.162 164 G CA 1.102 46.108 45.100 -0.157 0.000 0.777 164 G HN 0.521 nan 8.290 nan 0.000 0.539 165 L N 1.436 122.378 121.223 -0.468 0.000 2.042 165 L HA 0.111 4.539 4.340 0.146 0.000 0.210 165 L C 2.938 179.346 176.870 -0.771 0.000 1.076 165 L CA 2.318 56.814 54.840 -0.573 0.000 0.749 165 L CB -0.672 40.935 42.059 -0.754 0.000 0.893 165 L HN 0.216 nan 8.230 nan 0.000 0.432 166 A N -1.375 120.677 122.820 -1.281 0.000 1.897 166 A HA -0.068 4.340 4.320 0.146 0.000 0.215 166 A C 1.823 178.784 177.584 -1.038 0.000 1.181 166 A CA 1.942 52.905 52.037 -1.790 0.000 0.620 166 A CB -0.673 16.720 19.000 -2.677 0.000 0.821 166 A HN 0.548 nan 8.150 nan 0.000 0.443 167 F N -1.721 118.039 119.950 -0.316 0.000 2.767 167 F HA 0.357 4.973 4.527 0.148 0.000 0.323 167 F C 0.859 176.583 175.800 -0.127 0.000 1.091 167 F CA -0.307 57.586 58.000 -0.179 0.000 1.192 167 F CB 0.639 39.551 39.000 -0.146 0.000 1.056 167 F HN 0.140 nan 8.300 nan 0.000 0.571 168 E N 0.000 120.190 120.200 -0.017 0.000 2.725 168 E HA 0.000 4.437 4.350 0.146 0.000 0.291 168 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 168 E CB 0.000 29.692 29.700 -0.012 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440