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 2a6h_1_O DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAE TWAMKELLTG RLVFGENLVP EDRLQKEMER IYPGE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 3 E N 0.931 121.113 120.200 -0.029 0.000 2.283 3 E HA 0.519 4.869 4.350 0.000 0.000 0.271 3 E C -2.482 174.090 176.600 -0.048 0.000 1.031 3 E CA -1.735 54.641 56.400 -0.040 0.000 0.868 3 E CB 0.013 29.676 29.700 -0.062 0.000 1.094 3 E HN 0.326 nan 8.360 nan 0.000 0.401 4 P HA 0.010 nan 4.420 nan 0.000 0.262 4 P C 0.411 177.675 177.300 -0.059 0.000 1.182 4 P CA 0.448 63.525 63.100 -0.039 0.000 0.761 4 P CB 0.174 31.856 31.700 -0.031 0.000 0.795 5 G N 3.461 112.234 108.800 -0.046 0.000 2.447 5 G HA2 -0.310 3.650 3.960 0.000 0.000 0.293 5 G HA3 -0.310 3.650 3.960 0.000 0.000 0.293 5 G C 0.884 175.727 174.900 -0.094 0.000 0.894 5 G CA 0.525 45.596 45.100 -0.048 0.000 1.066 5 G HN 0.655 nan 8.290 nan 0.000 0.503 6 I N -1.073 119.416 120.570 -0.136 0.000 2.361 6 I HA -0.094 4.076 4.170 0.000 0.000 0.251 6 I C 2.059 177.997 176.117 -0.298 0.000 1.133 6 I CA 2.139 63.256 61.300 -0.305 0.000 1.413 6 I CB 0.037 37.854 38.000 -0.305 0.000 1.073 6 I HN 0.268 nan 8.210 nan 0.000 0.424 7 D N 1.025 121.403 120.400 -0.038 0.000 2.084 7 D HA -0.173 4.467 4.640 0.000 0.000 0.196 7 D C 2.136 178.499 176.300 0.105 0.000 0.985 7 D CA 1.408 55.486 54.000 0.130 0.000 0.826 7 D CB -0.250 40.617 40.800 0.111 0.000 0.978 7 D HN 0.412 nan 8.370 nan 0.000 0.456 8 K N 0.599 121.022 120.400 0.038 0.000 2.074 8 K HA -0.139 4.181 4.320 0.000 0.000 0.209 8 K C 2.380 179.004 176.600 0.041 0.000 1.048 8 K CA 0.857 57.167 56.287 0.038 0.000 0.926 8 K CB -0.266 32.241 32.500 0.011 0.000 0.713 8 K HN 0.148 nan 8.250 nan 0.000 0.444 9 L N 0.022 121.231 121.223 -0.024 0.000 1.976 9 L HA -0.144 4.196 4.340 0.000 0.000 0.209 9 L C 2.423 179.329 176.870 0.060 0.000 1.071 9 L CA 1.424 56.234 54.840 -0.050 0.000 0.746 9 L CB -0.624 41.318 42.059 -0.195 0.000 0.890 9 L HN 0.123 nan 8.230 nan 0.000 0.432 10 F N 0.386 120.348 119.950 0.020 0.000 2.111 10 F HA -0.299 4.228 4.527 0.000 0.000 0.300 10 F C 2.460 178.291 175.800 0.051 0.000 1.088 10 F CA 0.876 58.896 58.000 0.034 0.000 1.243 10 F CB -0.597 38.423 39.000 0.034 0.000 0.996 10 F HN 0.187 nan 8.300 nan 0.000 0.483 11 G N -0.916 108.039 108.800 0.260 0.000 2.422 11 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 11 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 11 G C 1.479 176.475 174.900 0.160 0.000 1.140 11 G CA 0.280 45.481 45.100 0.169 0.000 0.775 11 G HN 0.196 nan 8.290 nan 0.000 0.545 12 M N 0.983 120.689 119.600 0.176 0.000 2.686 12 M HA 0.111 4.591 4.480 0.000 0.000 0.246 12 M C 0.600 177.115 176.300 0.358 0.000 1.096 12 M CA 0.475 55.915 55.300 0.234 0.000 1.076 12 M CB -0.202 32.544 32.600 0.243 0.000 1.504 12 M HN 0.134 nan 8.290 nan 0.000 0.524 13 V N -2.629 117.456 119.914 0.285 0.000 2.919 13 V HA 0.338 4.458 4.120 0.000 0.000 0.316 13 V C 0.718 176.938 176.094 0.210 0.000 1.077 13 V CA -0.898 61.597 62.300 0.325 0.000 0.977 13 V CB 1.358 33.328 31.823 0.244 0.000 1.039 13 V HN 0.223 nan 8.190 nan 0.000 0.441 14 D N 0.711 121.225 120.400 0.190 0.000 2.234 14 D HA 0.013 4.654 4.640 0.000 0.000 0.205 14 D C 0.849 177.197 176.300 0.080 0.000 0.962 14 D CA 0.792 54.855 54.000 0.107 0.000 0.855 14 D CB 0.535 41.383 40.800 0.080 0.000 0.951 14 D HN 0.501 nan 8.370 nan 0.000 0.500 15 S N -0.754 115.011 115.700 0.109 0.000 2.538 15 S HA 0.248 4.718 4.470 0.000 0.000 0.288 15 S C 0.510 175.207 174.600 0.162 0.000 1.108 15 S CA -0.859 57.388 58.200 0.078 0.000 0.971 15 S CB 2.444 65.667 63.200 0.039 0.000 1.041 15 S HN 0.082 nan 8.310 nan 0.000 0.483 16 K N 2.998 123.505 120.400 0.178 0.000 2.020 16 K HA -0.155 4.165 4.320 0.000 0.000 0.212 16 K C 0.965 177.832 176.600 0.444 0.000 1.050 16 K CA 1.989 58.472 56.287 0.326 0.000 0.929 16 K CB -0.381 32.297 32.500 0.297 0.000 0.714 16 K HN 0.845 nan 8.250 nan 0.000 0.443 17 Y N -0.166 120.172 120.300 0.063 0.000 2.574 17 Y HA -0.113 4.437 4.550 0.000 0.000 0.294 17 Y C 2.519 178.447 175.900 0.048 0.000 1.142 17 Y CA 0.325 58.458 58.100 0.054 0.000 1.314 17 Y CB -0.004 38.477 38.460 0.034 0.000 0.991 17 Y HN 0.203 nan 8.280 nan 0.000 0.555 18 R N 0.717 121.350 120.500 0.221 0.000 2.066 18 R HA -0.115 4.225 4.340 0.000 0.000 0.224 18 R C 2.171 178.500 176.300 0.049 0.000 1.122 18 R CA 0.774 56.955 56.100 0.135 0.000 0.974 18 R CB -0.423 29.970 30.300 0.155 0.000 0.871 18 R HN 0.309 nan 8.270 nan 0.000 0.435 19 L N 0.978 122.228 121.223 0.045 0.000 2.043 19 L HA -0.182 4.158 4.340 0.000 0.000 0.212 19 L C 1.869 178.697 176.870 -0.070 0.000 1.075 19 L CA 2.230 57.028 54.840 -0.070 0.000 0.752 19 L CB -0.945 41.129 42.059 0.025 0.000 0.891 19 L HN 0.204 nan 8.230 nan 0.000 0.432 20 T N -1.076 113.478 114.554 -0.001 0.000 2.788 20 T HA -0.134 4.216 4.350 0.000 0.000 0.268 20 T C 1.884 176.569 174.700 -0.025 0.000 1.044 20 T CA 1.623 63.710 62.100 -0.022 0.000 1.139 20 T CB -0.231 68.623 68.868 -0.022 0.000 0.867 20 T HN 0.273 nan 8.240 nan 0.000 0.454 21 V N 0.909 120.821 119.914 -0.003 0.000 2.453 21 V HA -0.100 4.020 4.120 0.000 0.000 0.247 21 V C 2.562 178.643 176.094 -0.022 0.000 1.048 21 V CA 1.044 63.346 62.300 0.003 0.000 1.049 21 V CB -0.739 31.105 31.823 0.036 0.000 0.672 21 V HN 0.296 nan 8.190 nan 0.000 0.457 22 V N -0.273 119.598 119.914 -0.070 0.000 2.223 22 V HA -0.243 3.877 4.120 0.000 0.000 0.244 22 V C 2.471 178.512 176.094 -0.089 0.000 1.045 22 V CA 2.085 64.317 62.300 -0.114 0.000 1.000 22 V CB -0.577 31.044 31.823 -0.336 0.000 0.635 22 V HN 0.357 nan 8.190 nan 0.000 0.445 23 V N 0.140 119.988 119.914 -0.109 0.000 2.277 23 V HA -0.380 3.740 4.120 0.000 0.000 0.253 23 V C 2.685 178.759 176.094 -0.033 0.000 1.067 23 V CA 2.559 64.817 62.300 -0.069 0.000 1.047 23 V CB -1.058 30.721 31.823 -0.073 0.000 0.649 23 V HN 0.610 nan 8.190 nan 0.000 0.447 24 A N -1.110 121.691 122.820 -0.031 0.000 1.877 24 A HA -0.238 4.082 4.320 0.000 0.000 0.216 24 A C 2.264 179.842 177.584 -0.011 0.000 1.186 24 A CA 1.988 54.014 52.037 -0.018 0.000 0.620 24 A CB -0.454 18.536 19.000 -0.017 0.000 0.822 24 A HN 0.550 nan 8.150 nan 0.000 0.443 25 K N -1.109 119.287 120.400 -0.007 0.000 2.288 25 K HA -0.100 4.220 4.320 0.000 0.000 0.201 25 K C 2.244 178.848 176.600 0.006 0.000 1.048 25 K CA 1.157 57.446 56.287 0.005 0.000 0.956 25 K CB -0.030 32.481 32.500 0.018 0.000 0.746 25 K HN 0.321 nan 8.250 nan 0.000 0.461 26 R N 1.236 121.736 120.500 -0.000 0.000 2.075 26 R HA 0.030 4.370 4.340 0.000 0.000 0.226 26 R C 1.836 178.136 176.300 0.001 0.000 1.114 26 R CA 1.597 57.699 56.100 0.002 0.000 0.972 26 R CB -0.633 29.666 30.300 -0.002 0.000 0.869 26 R HN 0.100 nan 8.270 nan 0.000 0.437 27 A N 0.328 123.153 122.820 0.008 0.000 1.933 27 A HA -0.180 4.140 4.320 0.000 0.000 0.218 27 A C 2.102 179.691 177.584 0.009 0.000 1.175 27 A CA 1.490 53.542 52.037 0.026 0.000 0.628 27 A CB -0.489 18.527 19.000 0.027 0.000 0.814 27 A HN 0.525 nan 8.150 nan 0.000 0.444 28 Q N -0.537 119.252 119.800 -0.018 0.000 2.002 28 Q HA -0.295 4.045 4.340 0.000 0.000 0.204 28 Q C 2.374 178.304 176.000 -0.118 0.000 0.988 28 Q CA 2.267 58.038 55.803 -0.053 0.000 0.843 28 Q CB -0.248 28.465 28.738 -0.041 0.000 0.908 28 Q HN 0.957 nan 8.270 nan 0.000 0.420 29 Q N -0.144 119.588 119.800 -0.113 0.000 2.167 29 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 29 Q C 1.812 177.718 176.000 -0.157 0.000 0.970 29 Q CA 1.121 56.789 55.803 -0.224 0.000 0.855 29 Q CB -0.362 28.435 28.738 0.099 0.000 0.911 29 Q HN 0.211 nan 8.270 nan 0.000 0.438 30 L N 0.291 121.474 121.223 -0.067 0.000 2.079 30 L HA -0.108 4.232 4.340 0.000 0.000 0.210 30 L C 1.995 178.939 176.870 0.124 0.000 1.081 30 L CA 1.669 56.452 54.840 -0.095 0.000 0.752 30 L CB -0.370 41.575 42.059 -0.189 0.000 0.896 30 L HN 0.367 nan 8.230 nan 0.000 0.433 31 L N -2.548 118.764 121.223 0.149 0.000 2.145 31 L HA -0.038 4.302 4.340 0.000 0.000 0.201 31 L C 2.585 179.435 176.870 -0.033 0.000 1.075 31 L CA 0.243 55.157 54.840 0.124 0.000 0.773 31 L CB -0.562 41.479 42.059 -0.030 0.000 0.936 31 L HN -0.017 nan 8.230 nan 0.000 0.451 32 R N 0.175 120.563 120.500 -0.187 0.000 2.103 32 R HA -0.141 4.199 4.340 0.000 0.000 0.234 32 R C 2.306 178.505 176.300 -0.169 0.000 1.132 32 R CA 1.602 57.546 56.100 -0.259 0.000 0.925 32 R CB -0.919 29.094 30.300 -0.479 0.000 0.842 32 R HN 0.388 nan 8.270 nan 0.000 0.430 33 H N -0.854 118.234 119.070 0.030 0.000 2.563 33 H HA 0.302 4.858 4.556 0.000 0.000 0.272 33 H C 0.609 175.991 175.328 0.090 0.000 1.005 33 H CA 1.012 57.087 56.048 0.045 0.000 1.171 33 H CB -0.422 29.340 29.762 -0.001 0.000 1.351 33 H HN 0.376 nan 8.280 nan 0.000 0.602 34 G N -0.043 108.844 108.800 0.145 0.000 2.697 34 G HA2 -0.173 3.787 3.960 0.000 0.000 0.684 34 G HA3 -0.173 3.787 3.960 0.000 0.000 0.684 34 G C -0.435 174.584 174.900 0.199 0.000 1.274 34 G CA -0.603 44.599 45.100 0.170 0.000 0.806 34 G HN 0.120 nan 8.290 nan 0.000 0.644 35 F N 0.859 120.800 119.950 -0.016 0.000 2.802 35 F HA 0.256 4.783 4.527 0.000 0.000 0.300 35 F C 2.230 178.054 175.800 0.040 0.000 1.168 35 F CA 0.527 58.472 58.000 -0.093 0.000 1.433 35 F CB 0.407 39.270 39.000 -0.228 0.000 1.115 35 F HN 0.312 nan 8.300 nan 0.000 0.582 36 K N 0.181 120.693 120.400 0.186 0.000 2.458 36 K HA 0.066 4.386 4.320 0.000 0.000 0.194 36 K C 0.089 176.840 176.600 0.253 0.000 1.024 36 K CA 0.123 56.544 56.287 0.224 0.000 1.108 36 K CB -0.718 31.918 32.500 0.227 0.000 0.846 36 K HN 0.160 nan 8.250 nan 0.000 0.518 37 N N 1.305 120.097 118.700 0.153 0.000 3.105 37 N HA -0.049 4.691 4.740 0.000 0.000 0.309 37 N C -0.202 175.301 175.510 -0.012 0.000 1.291 37 N CA 0.344 53.389 53.050 -0.008 0.000 1.153 37 N CB 0.139 38.476 38.487 -0.251 0.000 1.447 37 N HN -0.022 nan 8.380 nan 0.000 0.555 38 T N -1.663 112.964 114.554 0.122 0.000 2.942 38 T HA 0.406 4.756 4.350 0.000 0.000 0.289 38 T C 1.013 175.750 174.700 0.063 0.000 1.044 38 T CA -0.854 61.296 62.100 0.085 0.000 1.023 38 T CB 1.090 70.031 68.868 0.122 0.000 1.123 38 T HN -0.010 nan 8.240 nan 0.000 0.512 39 V N 1.300 121.220 119.914 0.010 0.000 3.578 39 V HA 0.349 4.469 4.120 0.000 0.000 0.290 39 V C 0.494 176.564 176.094 -0.040 0.000 1.376 39 V CA 0.174 62.477 62.300 0.004 0.000 1.083 39 V CB -0.496 31.330 31.823 0.005 0.000 0.911 39 V HN 0.646 nan 8.190 nan 0.000 0.433 40 L N -2.810 118.355 121.223 -0.096 0.000 3.425 40 L HA 0.609 4.949 4.340 0.000 0.000 0.330 40 L C 1.189 177.940 176.870 -0.198 0.000 1.317 40 L CA 0.324 55.084 54.840 -0.135 0.000 0.940 40 L CB -0.034 41.936 42.059 -0.149 0.000 1.378 40 L HN 0.106 nan 8.230 nan 0.000 0.611 41 E N 1.098 121.187 120.200 -0.185 0.000 2.047 41 E HA -0.000 4.350 4.350 0.000 0.000 0.191 41 E C -0.710 175.755 176.600 -0.226 0.000 0.987 41 E CA 1.202 57.461 56.400 -0.235 0.000 0.799 41 E CB -0.682 28.930 29.700 -0.148 0.000 0.752 41 E HN 0.446 nan 8.360 nan 0.000 0.449 42 P HA -0.305 nan 4.420 nan 0.000 0.236 42 P C 1.039 178.234 177.300 -0.175 0.000 0.865 42 P CA 2.200 65.216 63.100 -0.140 0.000 1.105 42 P CB -0.259 31.383 31.700 -0.097 0.000 0.694 43 E N 0.658 120.775 120.200 -0.138 0.000 2.006 43 E HA -0.123 4.227 4.350 0.000 0.000 0.192 43 E C 0.241 176.754 176.600 -0.146 0.000 0.993 43 E CA 1.440 57.765 56.400 -0.125 0.000 0.808 43 E CB -0.760 28.890 29.700 -0.084 0.000 0.764 43 E HN 0.434 nan 8.360 nan 0.000 0.449 44 E N 1.171 121.289 120.200 -0.137 0.000 2.145 44 E HA 0.332 4.682 4.350 0.000 0.000 0.262 44 E C -0.613 175.883 176.600 -0.173 0.000 0.883 44 E CA -0.540 55.781 56.400 -0.132 0.000 0.748 44 E CB 1.388 31.038 29.700 -0.084 0.000 1.140 44 E HN 0.189 nan 8.360 nan 0.000 0.417 45 R N 1.812 122.182 120.500 -0.218 0.000 3.080 45 R HA 0.616 4.956 4.340 0.000 0.000 0.248 45 R C -2.931 173.236 176.300 -0.221 0.000 1.324 45 R CA -2.154 53.768 56.100 -0.297 0.000 1.036 45 R CB -1.166 28.882 30.300 -0.419 0.000 1.360 45 R HN 0.108 nan 8.270 nan 0.000 0.479 46 P HA 0.173 nan 4.420 nan 0.000 0.268 46 P C -1.269 176.171 177.300 0.233 0.000 1.205 46 P CA -0.067 62.965 63.100 -0.115 0.000 0.771 46 P CB 0.485 31.935 31.700 -0.416 0.000 0.858 47 K N 2.055 122.599 120.400 0.240 0.000 2.557 47 K HA 0.656 4.976 4.320 0.000 0.000 0.257 47 K C -1.306 175.370 176.600 0.126 0.000 0.933 47 K CA -0.874 55.578 56.287 0.274 0.000 0.820 47 K CB 2.015 34.716 32.500 0.336 0.000 1.330 47 K HN 0.381 nan 8.250 nan 0.000 0.432 48 M N 1.349 120.972 119.600 0.039 0.000 2.690 48 M HA 0.258 4.738 4.480 0.000 0.000 0.302 48 M C -0.664 175.606 176.300 -0.049 0.000 1.234 48 M CA -0.395 54.908 55.300 0.005 0.000 0.853 48 M CB 2.645 35.252 32.600 0.012 0.000 1.748 48 M HN 0.814 nan 8.290 nan 0.000 0.469 49 Q N -0.021 119.759 119.800 -0.034 0.000 2.172 49 Q HA 0.197 4.537 4.340 0.000 0.000 0.217 49 Q C 0.188 176.161 176.000 -0.045 0.000 0.832 49 Q CA 0.102 55.880 55.803 -0.041 0.000 1.010 49 Q CB 0.452 29.180 28.738 -0.017 0.000 1.133 49 Q HN 0.993 nan 8.270 nan 0.000 0.489 50 T N 0.592 115.115 114.554 -0.051 0.000 2.962 50 T HA 0.012 4.362 4.350 0.000 0.000 0.270 50 T C 0.770 175.438 174.700 -0.053 0.000 1.088 50 T CA 0.978 63.052 62.100 -0.044 0.000 1.127 50 T CB -0.083 68.760 68.868 -0.042 0.000 0.883 50 T HN 0.383 nan 8.240 nan 0.000 0.493 51 L N -3.374 117.801 121.223 -0.080 0.000 2.852 51 L HA 0.627 4.967 4.340 0.000 0.000 0.268 51 L C -0.830 175.937 176.870 -0.173 0.000 1.033 51 L CA -1.069 53.709 54.840 -0.103 0.000 1.029 51 L CB 1.073 43.071 42.059 -0.102 0.000 1.598 51 L HN -0.513 nan 8.230 nan 0.000 0.358 52 E N 0.399 120.428 120.200 -0.285 0.000 2.451 52 E HA 0.176 4.526 4.350 0.000 0.000 0.194 52 E C 1.478 177.487 176.600 -0.985 0.000 1.027 52 E CA 0.524 56.616 56.400 -0.512 0.000 0.914 52 E CB 0.601 30.041 29.700 -0.435 0.000 1.054 52 E HN 0.866 nan 8.360 nan 0.000 0.461 53 G N 1.055 109.526 108.800 -0.549 0.000 2.621 53 G HA2 -0.239 3.721 3.960 0.000 0.000 0.215 53 G HA3 -0.239 3.721 3.960 0.000 0.000 0.215 53 G C 1.350 176.123 174.900 -0.212 0.000 1.127 53 G CA 0.168 45.038 45.100 -0.383 0.000 0.747 53 G HN 0.335 nan 8.290 nan 0.000 0.561 54 L N -0.566 120.555 121.223 -0.170 0.000 2.362 54 L HA 0.122 4.462 4.340 0.000 0.000 0.219 54 L C 2.275 179.428 176.870 0.472 0.000 1.134 54 L CA 0.435 55.375 54.840 0.166 0.000 0.807 54 L CB -0.220 41.985 42.059 0.243 0.000 0.927 54 L HN 0.387 nan 8.230 nan 0.000 0.447 55 F N -0.561 119.550 119.950 0.268 0.000 2.323 55 F HA -0.292 4.235 4.527 0.000 0.000 0.301 55 F C 1.999 178.079 175.800 0.467 0.000 1.060 55 F CA 0.370 58.566 58.000 0.327 0.000 1.398 55 F CB -0.193 38.912 39.000 0.175 0.000 1.075 55 F HN 0.305 nan 8.300 nan 0.000 0.540 56 D N -0.076 120.617 120.400 0.489 0.000 2.805 56 D HA -0.003 4.637 4.640 0.000 0.000 0.271 56 D C 0.240 176.648 176.300 0.180 0.000 1.166 56 D CA 1.224 55.427 54.000 0.339 0.000 1.004 56 D CB 0.013 40.914 40.800 0.169 0.000 1.136 56 D HN 0.289 nan 8.370 nan 0.000 0.444 57 D N -0.828 119.541 120.400 -0.053 0.000 3.216 57 D HA 0.198 4.838 4.640 0.000 0.000 0.348 57 D C -2.142 173.916 176.300 -0.403 0.000 1.407 57 D CA -0.586 53.105 54.000 -0.514 0.000 0.744 57 D CB 0.712 41.160 40.800 -0.587 0.000 1.264 57 D HN 0.052 nan 8.370 nan 0.000 0.543 58 P HA 0.029 nan 4.420 nan 0.000 0.200 58 P C -0.220 176.991 177.300 -0.148 0.000 1.186 58 P CA 0.267 63.307 63.100 -0.100 0.000 0.896 58 P CB 0.354 32.077 31.700 0.039 0.000 0.729 59 N N -0.812 117.874 118.700 -0.024 0.000 2.425 59 N HA 0.314 5.054 4.740 0.000 0.000 0.268 59 N C 0.567 176.095 175.510 0.030 0.000 0.991 59 N CA -0.195 52.854 53.050 -0.002 0.000 0.931 59 N CB 1.526 40.061 38.487 0.080 0.000 1.130 59 N HN -0.013 nan 8.380 nan 0.000 0.493 60 A N 3.753 126.571 122.820 -0.004 0.000 1.841 60 A HA -0.171 4.149 4.320 0.000 0.000 0.214 60 A C 1.590 179.273 177.584 0.165 0.000 1.195 60 A CA 1.449 53.576 52.037 0.150 0.000 0.611 60 A CB -0.393 18.662 19.000 0.091 0.000 0.835 60 A HN 0.769 nan 8.150 nan 0.000 0.443 61 E N 0.091 120.354 120.200 0.105 0.000 2.268 61 E HA -0.053 4.297 4.350 0.000 0.000 0.195 61 E C 1.644 178.327 176.600 0.138 0.000 0.995 61 E CA 1.326 57.784 56.400 0.096 0.000 0.836 61 E CB -1.034 28.689 29.700 0.037 0.000 0.763 61 E HN 0.521 nan 8.360 nan 0.000 0.491 62 T N 0.093 114.757 114.554 0.184 0.000 2.929 62 T HA -0.135 4.215 4.350 0.000 0.000 0.271 62 T C 0.707 175.575 174.700 0.280 0.000 1.085 62 T CA 1.044 63.264 62.100 0.200 0.000 1.125 62 T CB -0.215 68.786 68.868 0.222 0.000 0.874 62 T HN 0.282 nan 8.240 nan 0.000 0.494 63 W N 1.354 122.678 121.300 0.040 0.000 2.519 63 W HA 0.366 5.026 4.660 0.000 0.000 0.313 63 W C 2.804 179.299 176.519 -0.040 0.000 1.156 63 W CA -0.038 57.306 57.345 -0.002 0.000 1.394 63 W CB -1.388 28.049 29.460 -0.038 0.000 1.154 63 W HN 0.175 nan 8.180 nan 0.000 0.498 64 A N 0.500 123.455 122.820 0.226 0.000 1.909 64 A HA -0.337 3.983 4.320 0.000 0.000 0.221 64 A C 1.966 179.569 177.584 0.033 0.000 1.223 64 A CA 3.157 55.248 52.037 0.089 0.000 0.658 64 A CB -1.073 17.957 19.000 0.051 0.000 0.831 64 A HN 0.335 nan 8.150 nan 0.000 0.462 65 M N -1.563 118.053 119.600 0.027 0.000 2.099 65 M HA -0.118 4.362 4.480 0.000 0.000 0.262 65 M C 2.184 178.472 176.300 -0.020 0.000 1.067 65 M CA 1.982 57.270 55.300 -0.020 0.000 1.124 65 M CB -0.329 32.255 32.600 -0.027 0.000 1.353 65 M HN 0.307 nan 8.290 nan 0.000 0.410 66 K N 1.073 121.471 120.400 -0.004 0.000 2.280 66 K HA -0.136 4.184 4.320 0.000 0.000 0.202 66 K C 1.312 177.878 176.600 -0.056 0.000 1.047 66 K CA 1.515 57.777 56.287 -0.042 0.000 0.942 66 K CB -0.008 32.446 32.500 -0.077 0.000 0.739 66 K HN 0.459 nan 8.250 nan 0.000 0.457 67 E N -0.745 119.435 120.200 -0.033 0.000 2.099 67 E HA -0.037 4.313 4.350 0.000 0.000 0.191 67 E C 1.650 178.244 176.600 -0.011 0.000 0.962 67 E CA 0.475 56.857 56.400 -0.030 0.000 0.826 67 E CB -0.160 29.534 29.700 -0.010 0.000 0.788 67 E HN 0.030 nan 8.360 nan 0.000 0.461 68 L N 1.310 122.527 121.223 -0.010 0.000 2.129 68 L HA -0.154 4.186 4.340 0.000 0.000 0.212 68 L C 2.105 178.978 176.870 0.006 0.000 1.087 68 L CA 1.318 56.154 54.840 -0.006 0.000 0.757 68 L CB -0.342 41.674 42.059 -0.072 0.000 0.896 68 L HN 0.180 nan 8.230 nan 0.000 0.434 69 L N -1.387 119.826 121.223 -0.015 0.000 2.265 69 L HA -0.110 4.230 4.340 0.000 0.000 0.215 69 L C 0.684 177.555 176.870 0.002 0.000 1.117 69 L CA 0.495 55.328 54.840 -0.011 0.000 0.782 69 L CB -0.184 41.858 42.059 -0.028 0.000 0.914 69 L HN 0.278 nan 8.230 nan 0.000 0.441 70 T N -1.766 112.787 114.554 -0.001 0.000 2.881 70 T HA 0.332 4.682 4.350 0.000 0.000 0.278 70 T C 0.698 175.414 174.700 0.026 0.000 0.982 70 T CA -0.137 61.965 62.100 0.002 0.000 0.989 70 T CB 1.418 70.277 68.868 -0.015 0.000 1.058 70 T HN 0.183 nan 8.240 nan 0.000 0.529 71 G N -0.120 108.694 108.800 0.024 0.000 3.678 71 G HA2 0.163 4.123 3.960 0.000 0.000 0.287 71 G HA3 0.163 4.123 3.960 0.000 0.000 0.287 71 G C 0.935 175.856 174.900 0.035 0.000 1.280 71 G CA -0.542 44.582 45.100 0.039 0.000 1.118 71 G HN 0.614 nan 8.290 nan 0.000 0.563 72 R N -0.720 119.801 120.500 0.035 0.000 2.175 72 R HA 0.267 4.607 4.340 0.000 0.000 0.202 72 R C 0.622 176.949 176.300 0.046 0.000 1.018 72 R CA -0.199 55.919 56.100 0.030 0.000 1.029 72 R CB 0.046 30.356 30.300 0.017 0.000 0.959 72 R HN 0.254 nan 8.270 nan 0.000 0.480 73 L N 1.324 122.589 121.223 0.070 0.000 2.475 73 L HA 0.212 4.552 4.340 0.000 0.000 0.253 73 L C -0.176 176.776 176.870 0.137 0.000 1.198 73 L CA -0.486 54.414 54.840 0.100 0.000 0.814 73 L CB 1.006 43.133 42.059 0.114 0.000 1.134 73 L HN -0.169 nan 8.230 nan 0.000 0.478 74 V N 1.007 121.008 119.914 0.146 0.000 2.567 74 V HA 0.328 4.448 4.120 0.000 0.000 0.298 74 V C -0.865 175.329 176.094 0.166 0.000 1.047 74 V CA -0.549 61.805 62.300 0.090 0.000 0.880 74 V CB 1.107 32.936 31.823 0.009 0.000 1.009 74 V HN 0.513 nan 8.190 nan 0.000 0.429 75 F N 1.829 121.787 119.950 0.013 0.000 2.427 75 F HA 0.990 5.517 4.527 0.000 0.000 0.348 75 F C 0.434 176.244 175.800 0.017 0.000 1.125 75 F CA -0.637 57.373 58.000 0.017 0.000 0.989 75 F CB 1.550 40.563 39.000 0.022 0.000 1.165 75 F HN 0.604 nan 8.300 nan 0.000 0.442 76 G N 2.131 110.966 108.800 0.059 0.000 2.600 76 G HA2 0.284 4.244 3.960 0.000 0.000 0.303 76 G HA3 0.284 4.244 3.960 0.000 0.000 0.303 76 G C -0.145 174.786 174.900 0.052 0.000 1.253 76 G CA -0.578 44.519 45.100 -0.005 0.000 0.974 76 G HN 0.582 nan 8.290 nan 0.000 0.483 77 E N -0.340 119.878 120.200 0.030 0.000 2.107 77 E HA -0.038 4.312 4.350 0.000 0.000 0.191 77 E C 0.045 176.665 176.600 0.033 0.000 0.982 77 E CA 0.821 57.245 56.400 0.041 0.000 0.809 77 E CB 0.154 29.870 29.700 0.026 0.000 0.756 77 E HN 0.454 nan 8.360 nan 0.000 0.459 78 N N 0.340 119.052 118.700 0.020 0.000 2.751 78 N HA 0.018 4.758 4.740 0.000 0.000 0.238 78 N C 0.028 175.544 175.510 0.009 0.000 1.351 78 N CA 0.000 53.060 53.050 0.016 0.000 0.751 78 N CB 1.120 39.614 38.487 0.012 0.000 1.342 78 N HN 0.000 nan 8.380 nan 0.000 0.540 79 L N 1.202 122.432 121.223 0.013 0.000 2.130 79 L HA 0.362 4.702 4.340 0.000 0.000 0.200 79 L C 0.035 176.909 176.870 0.006 0.000 1.075 79 L CA 1.509 56.352 54.840 0.005 0.000 0.768 79 L CB 0.440 42.505 42.059 0.010 0.000 0.933 79 L HN 0.072 nan 8.230 nan 0.000 0.451 80 V N 0.724 120.645 119.914 0.012 0.000 2.577 80 V HA 0.391 4.511 4.120 0.000 0.000 0.303 80 V C -2.234 173.866 176.094 0.010 0.000 1.042 80 V CA -1.568 60.737 62.300 0.009 0.000 0.872 80 V CB 1.097 32.924 31.823 0.007 0.000 0.998 80 V HN 0.161 nan 8.190 nan 0.000 0.423 81 P HA -0.029 nan 4.420 nan 0.000 0.257 81 P C 1.030 178.336 177.300 0.010 0.000 1.153 81 P CA 0.358 63.463 63.100 0.009 0.000 0.762 81 P CB 0.453 32.157 31.700 0.006 0.000 0.743 82 E N 2.384 122.592 120.200 0.013 0.000 2.181 82 E HA -0.318 4.032 4.350 0.000 0.000 0.225 82 E C 1.154 177.763 176.600 0.014 0.000 1.073 82 E CA 1.843 58.252 56.400 0.016 0.000 0.916 82 E CB -0.461 29.249 29.700 0.016 0.000 0.793 82 E HN 0.602 nan 8.360 nan 0.000 0.472 83 D N -0.384 120.023 120.400 0.012 0.000 2.301 83 D HA -0.027 4.613 4.640 0.000 0.000 0.206 83 D C 1.985 178.288 176.300 0.005 0.000 0.979 83 D CA 0.177 54.183 54.000 0.011 0.000 0.874 83 D CB 0.165 40.971 40.800 0.011 0.000 0.968 83 D HN -0.040 nan 8.370 nan 0.000 0.510 84 R N 0.801 121.303 120.500 0.003 0.000 2.235 84 R HA -0.001 4.339 4.340 0.000 0.000 0.213 84 R C 2.323 178.618 176.300 -0.008 0.000 1.059 84 R CA 0.389 56.488 56.100 -0.000 0.000 0.997 84 R CB -0.416 29.885 30.300 0.001 0.000 0.884 84 R HN 0.222 nan 8.270 nan 0.000 0.462 85 L N 0.535 121.752 121.223 -0.010 0.000 2.005 85 L HA -0.197 4.143 4.340 0.000 0.000 0.207 85 L C 2.212 179.047 176.870 -0.059 0.000 1.072 85 L CA 1.746 56.571 54.840 -0.026 0.000 0.744 85 L CB -0.565 41.486 42.059 -0.013 0.000 0.895 85 L HN 0.343 nan 8.230 nan 0.000 0.433 86 Q N 0.223 119.997 119.800 -0.043 0.000 2.226 86 Q HA -0.293 4.047 4.340 0.000 0.000 0.204 86 Q C 2.079 178.042 176.000 -0.062 0.000 0.975 86 Q CA 1.909 57.675 55.803 -0.061 0.000 0.866 86 Q CB -0.509 28.236 28.738 0.011 0.000 0.915 86 Q HN 0.646 nan 8.270 nan 0.000 0.440 87 K N 0.791 121.173 120.400 -0.030 0.000 2.007 87 K HA -0.135 4.185 4.320 0.000 0.000 0.206 87 K C 2.001 178.591 176.600 -0.018 0.000 1.047 87 K CA 1.216 57.494 56.287 -0.015 0.000 0.937 87 K CB 0.118 32.616 32.500 -0.003 0.000 0.718 87 K HN 0.115 nan 8.250 nan 0.000 0.438 88 E N 0.565 120.753 120.200 -0.020 0.000 2.153 88 E HA -0.203 4.147 4.350 0.000 0.000 0.194 88 E C 1.911 178.512 176.600 0.002 0.000 0.988 88 E CA 1.142 57.540 56.400 -0.004 0.000 0.811 88 E CB -0.111 29.589 29.700 -0.001 0.000 0.746 88 E HN 0.335 nan 8.360 nan 0.000 0.466 89 M N 0.964 120.519 119.600 -0.074 0.000 2.099 89 M HA -0.124 4.356 4.480 0.000 0.000 0.262 89 M C 1.766 178.045 176.300 -0.036 0.000 1.067 89 M CA 1.494 56.712 55.300 -0.137 0.000 1.124 89 M CB 0.079 32.379 32.600 -0.500 0.000 1.353 89 M HN -0.039 nan 8.290 nan 0.000 0.410 90 E N -0.640 119.528 120.200 -0.052 0.000 2.085 90 E HA -0.233 4.117 4.350 0.000 0.000 0.194 90 E C 2.189 178.826 176.600 0.063 0.000 0.994 90 E CA 1.204 57.624 56.400 0.034 0.000 0.801 90 E CB -0.249 29.470 29.700 0.031 0.000 0.743 90 E HN 0.491 nan 8.360 nan 0.000 0.453 91 R N 0.280 120.806 120.500 0.044 0.000 2.091 91 R HA -0.123 4.217 4.340 0.000 0.000 0.238 91 R C 2.215 178.537 176.300 0.037 0.000 1.136 91 R CA 1.324 57.445 56.100 0.035 0.000 0.959 91 R CB -0.108 30.206 30.300 0.024 0.000 0.856 91 R HN 0.229 nan 8.270 nan 0.000 0.437 92 I N -1.671 118.947 120.570 0.080 0.000 3.265 92 I HA -0.034 4.136 4.170 0.000 0.000 0.282 92 I C -0.128 175.920 176.117 -0.115 0.000 1.207 92 I CA 0.173 61.481 61.300 0.013 0.000 1.449 92 I CB 0.363 38.419 38.000 0.094 0.000 1.121 92 I HN -0.029 nan 8.210 nan 0.000 0.442 93 Y N 2.341 122.648 120.300 0.012 0.000 2.356 93 Y HA 0.444 4.994 4.550 0.000 0.000 0.334 93 Y C -2.430 173.501 175.900 0.052 0.000 0.958 93 Y CA -3.011 55.111 58.100 0.038 0.000 1.196 93 Y CB 0.600 39.095 38.460 0.058 0.000 1.137 93 Y HN -0.105 nan 8.280 nan 0.000 0.485 94 P HA 0.654 nan 4.420 nan 0.000 0.287 94 P C 0.532 177.896 177.300 0.107 0.000 1.279 94 P CA -0.303 62.847 63.100 0.085 0.000 0.867 94 P CB 2.003 33.721 31.700 0.031 0.000 1.127 95 G N -1.192 107.661 108.800 0.088 0.000 2.901 95 G HA2 -0.123 3.837 3.960 0.000 0.000 0.194 95 G HA3 -0.123 3.837 3.960 0.000 0.000 0.194 95 G C -0.028 174.915 174.900 0.072 0.000 1.020 95 G CA -0.060 45.091 45.100 0.085 0.000 0.787 95 G HN 0.564 nan 8.290 nan 0.000 0.477 96 E N 0.000 120.248 120.200 0.079 0.000 2.725 96 E HA 0.000 4.350 4.350 0.000 0.000 0.291 96 E CA 0.000 56.438 56.400 0.063 0.000 0.976 96 E CB 0.000 29.728 29.700 0.047 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440