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 2a6e_1_E 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 0.000 177.575 177.584 -0.015 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 19.001 19.000 0.001 0.000 0.831 3 E N 0.855 121.038 120.200 -0.028 0.000 2.248 3 E HA 0.535 4.885 4.350 0.000 0.000 0.272 3 E C -2.464 174.108 176.600 -0.047 0.000 1.008 3 E CA -1.674 54.701 56.400 -0.041 0.000 0.856 3 E CB 0.338 29.999 29.700 -0.065 0.000 1.120 3 E HN 0.301 nan 8.360 nan 0.000 0.397 4 P HA 0.000 nan 4.420 nan 0.000 0.262 4 P C 0.315 177.579 177.300 -0.060 0.000 1.182 4 P CA 0.607 63.683 63.100 -0.041 0.000 0.761 4 P CB 0.250 31.929 31.700 -0.035 0.000 0.795 5 G N 3.635 112.408 108.800 -0.046 0.000 2.451 5 G HA2 -0.308 3.652 3.960 0.000 0.000 0.296 5 G HA3 -0.308 3.652 3.960 0.000 0.000 0.296 5 G C 0.910 175.759 174.900 -0.085 0.000 0.922 5 G CA 0.466 45.537 45.100 -0.048 0.000 1.074 5 G HN 0.630 nan 8.290 nan 0.000 0.509 6 I N -0.252 120.254 120.570 -0.108 0.000 2.361 6 I HA -0.118 4.052 4.170 0.000 0.000 0.251 6 I C 2.261 178.276 176.117 -0.171 0.000 1.133 6 I CA 2.281 63.441 61.300 -0.233 0.000 1.413 6 I CB -0.127 37.739 38.000 -0.223 0.000 1.073 6 I HN 0.477 nan 8.210 nan 0.000 0.424 7 D N 0.831 121.247 120.400 0.027 0.000 2.084 7 D HA -0.244 4.396 4.640 0.000 0.000 0.196 7 D C 1.853 178.217 176.300 0.106 0.000 0.985 7 D CA 1.326 55.420 54.000 0.156 0.000 0.826 7 D CB -0.655 40.210 40.800 0.108 0.000 0.978 7 D HN 0.404 nan 8.370 nan 0.000 0.456 8 K N 0.591 121.010 120.400 0.031 0.000 2.059 8 K HA -0.144 4.176 4.320 0.000 0.000 0.212 8 K C 2.571 179.172 176.600 0.002 0.000 1.050 8 K CA 0.973 57.269 56.287 0.016 0.000 0.927 8 K CB -0.323 32.171 32.500 -0.010 0.000 0.714 8 K HN 0.136 nan 8.250 nan 0.000 0.447 9 L N 0.027 121.211 121.223 -0.065 0.000 1.976 9 L HA -0.173 4.167 4.340 0.000 0.000 0.209 9 L C 2.367 179.215 176.870 -0.038 0.000 1.071 9 L CA 1.512 56.277 54.840 -0.125 0.000 0.746 9 L CB -0.506 41.394 42.059 -0.265 0.000 0.890 9 L HN 0.127 nan 8.230 nan 0.000 0.432 10 F N -0.088 119.834 119.950 -0.046 0.000 2.087 10 F HA -0.306 4.221 4.527 0.000 0.000 0.299 10 F C 2.422 178.217 175.800 -0.007 0.000 1.100 10 F CA 0.971 58.952 58.000 -0.032 0.000 1.226 10 F CB -0.665 38.320 39.000 -0.025 0.000 0.983 10 F HN 0.185 nan 8.300 nan 0.000 0.479 11 G N -0.928 107.998 108.800 0.211 0.000 2.443 11 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 11 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 11 G C 1.485 176.453 174.900 0.112 0.000 1.131 11 G CA 0.347 45.525 45.100 0.130 0.000 0.775 11 G HN 0.170 nan 8.290 nan 0.000 0.547 12 M N 0.838 120.491 119.600 0.088 0.000 2.630 12 M HA 0.114 4.594 4.480 0.000 0.000 0.254 12 M C 0.797 177.205 176.300 0.180 0.000 1.092 12 M CA 0.450 55.806 55.300 0.093 0.000 1.087 12 M CB -0.259 32.347 32.600 0.010 0.000 1.453 12 M HN 0.131 nan 8.290 nan 0.000 0.509 13 V N -2.332 117.685 119.914 0.172 0.000 2.994 13 V HA 0.344 4.464 4.120 0.000 0.000 0.318 13 V C 0.788 177.024 176.094 0.236 0.000 1.085 13 V CA -0.887 61.583 62.300 0.284 0.000 0.998 13 V CB 1.211 33.146 31.823 0.186 0.000 1.063 13 V HN 0.199 nan 8.190 nan 0.000 0.447 14 D N 0.755 121.304 120.400 0.248 0.000 2.249 14 D HA 0.022 4.662 4.640 0.000 0.000 0.205 14 D C 0.994 177.378 176.300 0.141 0.000 0.962 14 D CA 1.178 55.271 54.000 0.155 0.000 0.860 14 D CB 0.443 41.315 40.800 0.119 0.000 0.955 14 D HN 0.681 nan 8.370 nan 0.000 0.505 15 S N -0.601 115.207 115.700 0.181 0.000 2.541 15 S HA 0.309 4.779 4.470 0.000 0.000 0.280 15 S C 0.629 175.360 174.600 0.217 0.000 1.112 15 S CA -0.817 57.493 58.200 0.184 0.000 0.925 15 S CB 2.853 66.168 63.200 0.192 0.000 1.067 15 S HN 0.031 nan 8.310 nan 0.000 0.479 16 K N 2.800 123.323 120.400 0.204 0.000 2.001 16 K HA -0.193 4.127 4.320 0.000 0.000 0.214 16 K C 0.993 177.650 176.600 0.095 0.000 1.050 16 K CA 2.167 58.548 56.287 0.157 0.000 0.934 16 K CB -0.601 31.871 32.500 -0.047 0.000 0.718 16 K HN 0.827 nan 8.250 nan 0.000 0.443 17 Y N 0.485 120.854 120.300 0.115 0.000 2.569 17 Y HA -0.137 4.413 4.550 0.000 0.000 0.293 17 Y C 2.586 178.541 175.900 0.091 0.000 1.144 17 Y CA 1.299 59.456 58.100 0.094 0.000 1.321 17 Y CB -0.148 38.351 38.460 0.065 0.000 0.982 17 Y HN 0.227 nan 8.280 nan 0.000 0.558 18 R N 0.373 121.010 120.500 0.230 0.000 2.062 18 R HA -0.132 4.208 4.340 0.000 0.000 0.226 18 R C 2.138 178.499 176.300 0.102 0.000 1.125 18 R CA 1.031 57.246 56.100 0.192 0.000 0.966 18 R CB -0.531 29.922 30.300 0.254 0.000 0.861 18 R HN 0.330 nan 8.270 nan 0.000 0.433 19 L N 1.033 122.286 121.223 0.050 0.000 2.089 19 L HA -0.184 4.156 4.340 0.000 0.000 0.213 19 L C 1.976 178.798 176.870 -0.080 0.000 1.079 19 L CA 2.204 56.996 54.840 -0.079 0.000 0.758 19 L CB -1.001 41.019 42.059 -0.065 0.000 0.891 19 L HN 0.228 nan 8.230 nan 0.000 0.433 20 T N -1.327 113.206 114.554 -0.034 0.000 2.777 20 T HA -0.125 4.225 4.350 0.000 0.000 0.266 20 T C 1.870 176.568 174.700 -0.004 0.000 1.040 20 T CA 1.631 63.709 62.100 -0.036 0.000 1.141 20 T CB -0.158 68.691 68.868 -0.032 0.000 0.868 20 T HN 0.264 nan 8.240 nan 0.000 0.444 21 V N 1.155 121.090 119.914 0.036 0.000 2.358 21 V HA -0.126 3.994 4.120 0.000 0.000 0.246 21 V C 2.592 178.707 176.094 0.035 0.000 1.047 21 V CA 1.248 63.579 62.300 0.052 0.000 1.035 21 V CB -0.892 30.985 31.823 0.089 0.000 0.658 21 V HN 0.307 nan 8.190 nan 0.000 0.452 22 V N 0.195 120.120 119.914 0.018 0.000 2.214 22 V HA -0.272 3.848 4.120 0.000 0.000 0.245 22 V C 2.480 178.556 176.094 -0.030 0.000 1.047 22 V CA 2.302 64.597 62.300 -0.009 0.000 0.998 22 V CB -0.809 30.926 31.823 -0.146 0.000 0.633 22 V HN 0.387 nan 8.190 nan 0.000 0.446 23 V N 0.516 120.391 119.914 -0.065 0.000 2.278 23 V HA -0.360 3.760 4.120 0.000 0.000 0.251 23 V C 2.727 178.809 176.094 -0.020 0.000 1.062 23 V CA 2.450 64.719 62.300 -0.052 0.000 1.038 23 V CB -1.444 30.335 31.823 -0.073 0.000 0.646 23 V HN 0.601 nan 8.190 nan 0.000 0.447 24 A N -0.834 121.979 122.820 -0.013 0.000 1.902 24 A HA -0.231 4.089 4.320 0.000 0.000 0.217 24 A C 2.345 179.931 177.584 0.004 0.000 1.181 24 A CA 2.005 54.041 52.037 -0.002 0.000 0.623 24 A CB -0.435 18.568 19.000 0.005 0.000 0.818 24 A HN 0.533 nan 8.150 nan 0.000 0.443 25 K N -1.156 119.252 120.400 0.013 0.000 2.155 25 K HA -0.091 4.229 4.320 0.000 0.000 0.203 25 K C 2.312 178.918 176.600 0.010 0.000 1.052 25 K CA 1.215 57.514 56.287 0.020 0.000 0.948 25 K CB -0.067 32.457 32.500 0.040 0.000 0.728 25 K HN 0.356 nan 8.250 nan 0.000 0.448 26 R N 1.223 121.725 120.500 0.004 0.000 2.075 26 R HA -0.044 4.296 4.340 0.000 0.000 0.232 26 R C 1.907 178.195 176.300 -0.019 0.000 1.126 26 R CA 1.606 57.702 56.100 -0.006 0.000 0.963 26 R CB -0.461 29.836 30.300 -0.006 0.000 0.858 26 R HN 0.130 nan 8.270 nan 0.000 0.435 27 A N 0.062 122.881 122.820 -0.002 0.000 1.969 27 A HA -0.193 4.127 4.320 0.000 0.000 0.218 27 A C 2.112 179.689 177.584 -0.011 0.000 1.169 27 A CA 1.487 53.534 52.037 0.016 0.000 0.635 27 A CB -0.561 18.453 19.000 0.024 0.000 0.810 27 A HN 0.541 nan 8.150 nan 0.000 0.445 28 Q N -0.073 119.708 119.800 -0.032 0.000 1.975 28 Q HA -0.300 4.040 4.340 0.000 0.000 0.205 28 Q C 2.341 178.248 176.000 -0.155 0.000 0.990 28 Q CA 2.525 58.295 55.803 -0.056 0.000 0.845 28 Q CB -0.281 28.442 28.738 -0.024 0.000 0.913 28 Q HN 0.886 nan 8.270 nan 0.000 0.420 29 Q N -0.478 119.195 119.800 -0.212 0.000 2.124 29 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 29 Q C 1.975 177.598 176.000 -0.628 0.000 0.977 29 Q CA 1.260 56.695 55.803 -0.614 0.000 0.850 29 Q CB -0.364 28.286 28.738 -0.145 0.000 0.901 29 Q HN 0.259 nan 8.270 nan 0.000 0.429 30 L N 0.941 122.010 121.223 -0.258 0.000 2.043 30 L HA -0.183 4.157 4.340 0.000 0.000 0.212 30 L C 2.140 179.027 176.870 0.029 0.000 1.075 30 L CA 1.687 56.410 54.840 -0.194 0.000 0.752 30 L CB -0.614 41.339 42.059 -0.178 0.000 0.891 30 L HN 0.426 nan 8.230 nan 0.000 0.432 31 L N -3.817 117.442 121.223 0.061 0.000 2.102 31 L HA 0.088 4.428 4.340 0.000 0.000 0.202 31 L C 2.546 179.393 176.870 -0.038 0.000 1.076 31 L CA 0.762 55.650 54.840 0.079 0.000 0.761 31 L CB -1.002 41.035 42.059 -0.036 0.000 0.921 31 L HN -0.161 nan 8.230 nan 0.000 0.444 32 R N 0.306 120.716 120.500 -0.149 0.000 2.080 32 R HA -0.114 4.226 4.340 0.000 0.000 0.236 32 R C 2.356 178.696 176.300 0.067 0.000 1.137 32 R CA 1.749 57.812 56.100 -0.061 0.000 0.943 32 R CB -0.974 29.303 30.300 -0.039 0.000 0.846 32 R HN 0.558 nan 8.270 nan 0.000 0.431 33 H N -1.150 117.938 119.070 0.031 0.000 2.556 33 H HA 0.373 4.929 4.556 0.000 0.000 0.268 33 H C 0.529 175.912 175.328 0.091 0.000 0.996 33 H CA 0.711 56.785 56.048 0.043 0.000 1.157 33 H CB -0.508 29.247 29.762 -0.012 0.000 1.355 33 H HN 0.329 nan 8.280 nan 0.000 0.597 34 G N 0.185 109.077 108.800 0.153 0.000 2.841 34 G HA2 -0.184 3.776 3.960 0.000 0.000 0.684 34 G HA3 -0.184 3.776 3.960 0.000 0.000 0.684 34 G C -0.379 174.629 174.900 0.179 0.000 1.273 34 G CA -0.575 44.627 45.100 0.169 0.000 0.811 34 G HN 0.148 nan 8.290 nan 0.000 0.631 35 F N 1.326 121.266 119.950 -0.016 0.000 2.802 35 F HA 0.230 4.757 4.527 0.000 0.000 0.300 35 F C 2.225 178.066 175.800 0.068 0.000 1.168 35 F CA 0.625 58.576 58.000 -0.083 0.000 1.433 35 F CB 0.380 39.246 39.000 -0.223 0.000 1.115 35 F HN 0.342 nan 8.300 nan 0.000 0.582 36 K N 0.259 120.771 120.400 0.186 0.000 2.458 36 K HA 0.043 4.363 4.320 0.000 0.000 0.194 36 K C 0.093 176.837 176.600 0.240 0.000 1.024 36 K CA 0.133 56.553 56.287 0.222 0.000 1.108 36 K CB -0.715 31.916 32.500 0.218 0.000 0.846 36 K HN 0.183 nan 8.250 nan 0.000 0.518 37 N N 1.405 120.198 118.700 0.155 0.000 3.117 37 N HA -0.050 4.690 4.740 0.000 0.000 0.323 37 N C -0.229 175.289 175.510 0.014 0.000 1.245 37 N CA 0.383 53.457 53.050 0.039 0.000 1.191 37 N CB 0.135 38.469 38.487 -0.255 0.000 1.451 37 N HN -0.024 nan 8.380 nan 0.000 0.555 38 T N -1.681 112.944 114.554 0.118 0.000 2.926 38 T HA 0.406 4.756 4.350 0.000 0.000 0.289 38 T C 0.993 175.712 174.700 0.032 0.000 1.054 38 T CA -0.827 61.300 62.100 0.046 0.000 1.015 38 T CB 1.128 69.995 68.868 -0.002 0.000 1.167 38 T HN -0.001 nan 8.240 nan 0.000 0.526 39 V N 1.265 121.163 119.914 -0.026 0.000 3.578 39 V HA 0.372 4.492 4.120 0.000 0.000 0.290 39 V C 0.244 176.299 176.094 -0.066 0.000 1.376 39 V CA 0.154 62.442 62.300 -0.021 0.000 1.083 39 V CB -0.184 31.630 31.823 -0.014 0.000 0.911 39 V HN 0.599 nan 8.190 nan 0.000 0.433 40 L N -3.032 118.111 121.223 -0.132 0.000 3.165 40 L HA 0.694 5.034 4.340 0.000 0.000 0.327 40 L C 0.919 177.667 176.870 -0.203 0.000 1.294 40 L CA 0.175 54.924 54.840 -0.152 0.000 0.838 40 L CB 0.028 41.990 42.059 -0.162 0.000 1.274 40 L HN 0.014 nan 8.230 nan 0.000 0.590 41 E N 1.099 121.187 120.200 -0.188 0.000 2.076 41 E HA 0.111 4.461 4.350 0.000 0.000 0.190 41 E C -0.718 175.774 176.600 -0.181 0.000 0.979 41 E CA 0.784 57.057 56.400 -0.212 0.000 0.807 41 E CB -0.827 28.783 29.700 -0.149 0.000 0.761 41 E HN 0.398 nan 8.360 nan 0.000 0.454 42 P HA -0.267 nan 4.420 nan 0.000 0.230 42 P C 1.152 178.364 177.300 -0.147 0.000 0.895 42 P CA 2.368 65.393 63.100 -0.125 0.000 1.085 42 P CB -0.252 31.394 31.700 -0.089 0.000 0.664 43 E N 0.773 120.905 120.200 -0.113 0.000 2.001 43 E HA -0.128 4.222 4.350 0.000 0.000 0.193 43 E C 0.251 176.793 176.600 -0.098 0.000 0.994 43 E CA 1.517 57.858 56.400 -0.099 0.000 0.815 43 E CB -0.885 28.773 29.700 -0.069 0.000 0.770 43 E HN 0.432 nan 8.360 nan 0.000 0.453 44 E N 1.092 121.240 120.200 -0.086 0.000 2.141 44 E HA 0.340 4.690 4.350 0.000 0.000 0.259 44 E C -0.687 175.859 176.600 -0.090 0.000 0.883 44 E CA -0.622 55.738 56.400 -0.065 0.000 0.744 44 E CB 1.291 30.965 29.700 -0.043 0.000 1.150 44 E HN 0.164 nan 8.360 nan 0.000 0.420 45 R N 1.782 122.235 120.500 -0.078 0.000 3.003 45 R HA 0.611 4.951 4.340 0.000 0.000 0.251 45 R C -2.928 173.351 176.300 -0.035 0.000 1.265 45 R CA -2.422 53.600 56.100 -0.131 0.000 1.026 45 R CB -1.433 28.750 30.300 -0.194 0.000 1.307 45 R HN 0.121 nan 8.270 nan 0.000 0.475 46 P HA 0.177 nan 4.420 nan 0.000 0.268 46 P C -1.182 176.271 177.300 0.254 0.000 1.205 46 P CA -0.030 63.093 63.100 0.039 0.000 0.771 46 P CB 0.436 32.082 31.700 -0.090 0.000 0.858 47 K N 1.948 122.432 120.400 0.142 0.000 2.557 47 K HA 0.684 5.004 4.320 0.000 0.000 0.257 47 K C -1.395 175.170 176.600 -0.058 0.000 0.933 47 K CA -0.912 55.367 56.287 -0.013 0.000 0.820 47 K CB 1.909 34.459 32.500 0.083 0.000 1.330 47 K HN 0.329 nan 8.250 nan 0.000 0.432 48 M N 1.511 121.014 119.600 -0.162 0.000 2.716 48 M HA 0.258 4.738 4.480 0.000 0.000 0.307 48 M C -0.715 175.506 176.300 -0.131 0.000 1.223 48 M CA -0.330 54.905 55.300 -0.108 0.000 0.871 48 M CB 2.483 35.029 32.600 -0.091 0.000 1.739 48 M HN 0.738 nan 8.290 nan 0.000 0.475 49 Q N -0.055 119.696 119.800 -0.082 0.000 2.155 49 Q HA 0.165 4.505 4.340 0.000 0.000 0.220 49 Q C 0.540 176.507 176.000 -0.055 0.000 0.819 49 Q CA 0.002 55.764 55.803 -0.067 0.000 1.032 49 Q CB 0.512 29.227 28.738 -0.039 0.000 1.151 49 Q HN 0.866 nan 8.270 nan 0.000 0.487 50 T N 0.946 115.465 114.554 -0.059 0.000 2.962 50 T HA -0.025 4.325 4.350 0.000 0.000 0.270 50 T C 0.468 175.145 174.700 -0.038 0.000 1.088 50 T CA 1.019 63.093 62.100 -0.042 0.000 1.127 50 T CB 0.028 68.872 68.868 -0.041 0.000 0.883 50 T HN 0.188 nan 8.240 nan 0.000 0.493 51 L N -1.046 120.142 121.223 -0.057 0.000 2.741 51 L HA 0.511 4.851 4.340 0.000 0.000 0.256 51 L C -1.100 175.704 176.870 -0.111 0.000 1.084 51 L CA -0.431 54.378 54.840 -0.052 0.000 1.021 51 L CB 0.888 42.925 42.059 -0.037 0.000 1.588 51 L HN -0.456 nan 8.230 nan 0.000 0.368 52 E N -0.125 119.986 120.200 -0.149 0.000 2.499 52 E HA 0.310 4.660 4.350 0.000 0.000 0.199 52 E C 1.347 177.387 176.600 -0.934 0.000 1.016 52 E CA 0.579 56.740 56.400 -0.399 0.000 0.933 52 E CB 0.091 29.710 29.700 -0.135 0.000 1.050 52 E HN 0.815 nan 8.360 nan 0.000 0.462 53 G N 1.049 109.581 108.800 -0.446 0.000 2.663 53 G HA2 -0.237 3.723 3.960 0.000 0.000 0.212 53 G HA3 -0.237 3.723 3.960 0.000 0.000 0.212 53 G C 1.303 176.030 174.900 -0.289 0.000 1.142 53 G CA 0.221 45.139 45.100 -0.304 0.000 0.762 53 G HN 0.340 nan 8.290 nan 0.000 0.551 54 L N -0.783 120.187 121.223 -0.423 0.000 2.465 54 L HA 0.171 4.511 4.340 0.000 0.000 0.224 54 L C 2.164 179.163 176.870 0.215 0.000 1.145 54 L CA 0.391 55.183 54.840 -0.079 0.000 0.834 54 L CB -0.203 41.855 42.059 -0.002 0.000 0.944 54 L HN 0.358 nan 8.230 nan 0.000 0.451 55 F N -0.554 119.553 119.950 0.261 0.000 2.346 55 F HA -0.259 4.268 4.527 0.000 0.000 0.301 55 F C 1.988 178.041 175.800 0.422 0.000 1.070 55 F CA 0.442 58.641 58.000 0.331 0.000 1.407 55 F CB -0.189 38.921 39.000 0.183 0.000 1.072 55 F HN 0.273 nan 8.300 nan 0.000 0.543 56 D N -0.142 120.503 120.400 0.409 0.000 2.735 56 D HA -0.001 4.639 4.640 0.000 0.000 0.267 56 D C 0.349 176.696 176.300 0.078 0.000 1.081 56 D CA 1.381 55.545 54.000 0.273 0.000 0.980 56 D CB -0.025 40.859 40.800 0.139 0.000 1.129 56 D HN 0.390 nan 8.370 nan 0.000 0.459 57 D N -1.073 119.237 120.400 -0.149 0.000 3.279 57 D HA 0.190 4.830 4.640 0.000 0.000 0.336 57 D C -2.211 173.795 176.300 -0.491 0.000 1.512 57 D CA -0.546 53.091 54.000 -0.606 0.000 0.754 57 D CB 0.707 41.157 40.800 -0.582 0.000 1.278 57 D HN 0.005 nan 8.370 nan 0.000 0.553 58 P HA 0.037 nan 4.420 nan 0.000 0.200 58 P C -0.257 176.903 177.300 -0.233 0.000 1.198 58 P CA 0.227 63.211 63.100 -0.193 0.000 0.892 58 P CB 0.309 31.972 31.700 -0.063 0.000 0.724 59 N N -0.610 118.018 118.700 -0.121 0.000 2.437 59 N HA 0.287 5.027 4.740 0.000 0.000 0.259 59 N C 0.568 176.050 175.510 -0.045 0.000 0.983 59 N CA -0.136 52.869 53.050 -0.076 0.000 0.937 59 N CB 1.655 40.153 38.487 0.018 0.000 1.122 59 N HN -0.004 nan 8.380 nan 0.000 0.499 60 A N 3.883 126.662 122.820 -0.069 0.000 1.835 60 A HA -0.221 4.099 4.320 0.000 0.000 0.215 60 A C 1.655 179.337 177.584 0.163 0.000 1.199 60 A CA 1.615 53.717 52.037 0.107 0.000 0.615 60 A CB -0.451 18.585 19.000 0.061 0.000 0.838 60 A HN 0.774 nan 8.150 nan 0.000 0.444 61 E N 0.282 120.538 120.200 0.093 0.000 2.204 61 E HA -0.089 4.261 4.350 0.000 0.000 0.195 61 E C 1.559 178.234 176.600 0.125 0.000 0.990 61 E CA 1.534 57.986 56.400 0.087 0.000 0.821 61 E CB -1.554 28.163 29.700 0.028 0.000 0.750 61 E HN 0.525 nan 8.360 nan 0.000 0.477 62 T N -0.126 114.523 114.554 0.158 0.000 2.897 62 T HA -0.143 4.207 4.350 0.000 0.000 0.271 62 T C 0.781 175.643 174.700 0.270 0.000 1.084 62 T CA 1.239 63.444 62.100 0.176 0.000 1.123 62 T CB -0.264 68.716 68.868 0.187 0.000 0.865 62 T HN 0.265 nan 8.240 nan 0.000 0.496 63 W N 1.440 122.761 121.300 0.036 0.000 2.519 63 W HA 0.360 5.020 4.660 0.000 0.000 0.313 63 W C 2.847 179.339 176.519 -0.044 0.000 1.156 63 W CA -0.045 57.301 57.345 0.001 0.000 1.394 63 W CB -1.404 28.046 29.460 -0.016 0.000 1.154 63 W HN 0.200 nan 8.180 nan 0.000 0.498 64 A N 0.509 123.462 122.820 0.223 0.000 1.909 64 A HA -0.340 3.980 4.320 0.000 0.000 0.221 64 A C 2.017 179.609 177.584 0.013 0.000 1.223 64 A CA 3.142 55.225 52.037 0.078 0.000 0.658 64 A CB -1.110 17.918 19.000 0.047 0.000 0.831 64 A HN 0.305 nan 8.150 nan 0.000 0.462 65 M N -1.613 117.992 119.600 0.008 0.000 2.117 65 M HA -0.149 4.331 4.480 0.000 0.000 0.262 65 M C 2.216 178.487 176.300 -0.047 0.000 1.065 65 M CA 2.094 57.368 55.300 -0.044 0.000 1.114 65 M CB -0.521 32.050 32.600 -0.049 0.000 1.361 65 M HN 0.374 nan 8.290 nan 0.000 0.408 66 K N 1.217 121.602 120.400 -0.025 0.000 2.280 66 K HA -0.159 4.161 4.320 0.000 0.000 0.202 66 K C 1.354 177.903 176.600 -0.084 0.000 1.047 66 K CA 1.463 57.713 56.287 -0.061 0.000 0.942 66 K CB 0.037 32.485 32.500 -0.087 0.000 0.739 66 K HN 0.542 nan 8.250 nan 0.000 0.457 67 E N -0.698 119.460 120.200 -0.070 0.000 2.099 67 E HA -0.051 4.299 4.350 0.000 0.000 0.191 67 E C 1.729 178.294 176.600 -0.059 0.000 0.962 67 E CA 0.340 56.697 56.400 -0.071 0.000 0.826 67 E CB -0.356 29.311 29.700 -0.055 0.000 0.788 67 E HN 0.016 nan 8.360 nan 0.000 0.461 68 L N 1.526 122.711 121.223 -0.064 0.000 2.081 68 L HA -0.128 4.212 4.340 0.000 0.000 0.212 68 L C 2.220 179.042 176.870 -0.081 0.000 1.080 68 L CA 1.322 56.111 54.840 -0.085 0.000 0.754 68 L CB -0.395 41.586 42.059 -0.130 0.000 0.893 68 L HN 0.229 nan 8.230 nan 0.000 0.433 69 L N -1.528 119.650 121.223 -0.076 0.000 2.191 69 L HA -0.103 4.237 4.340 0.000 0.000 0.212 69 L C 0.817 177.660 176.870 -0.045 0.000 1.103 69 L CA 0.740 55.541 54.840 -0.064 0.000 0.769 69 L CB -0.187 41.834 42.059 -0.064 0.000 0.908 69 L HN 0.198 nan 8.230 nan 0.000 0.438 70 T N -0.966 113.561 114.554 -0.045 0.000 2.874 70 T HA 0.367 4.717 4.350 0.000 0.000 0.281 70 T C 0.708 175.398 174.700 -0.017 0.000 0.994 70 T CA -0.036 62.044 62.100 -0.033 0.000 1.015 70 T CB 1.423 70.265 68.868 -0.043 0.000 1.028 70 T HN 0.257 nan 8.240 nan 0.000 0.523 71 G N 0.176 108.973 108.800 -0.005 0.000 3.678 71 G HA2 0.140 4.100 3.960 0.000 0.000 0.287 71 G HA3 0.140 4.100 3.960 0.000 0.000 0.287 71 G C 0.986 175.898 174.900 0.019 0.000 1.280 71 G CA -0.317 44.791 45.100 0.014 0.000 1.118 71 G HN 0.542 nan 8.290 nan 0.000 0.563 72 R N -0.883 119.624 120.500 0.011 0.000 2.206 72 R HA 0.289 4.629 4.340 0.000 0.000 0.198 72 R C 0.698 177.017 176.300 0.032 0.000 0.986 72 R CA -0.034 56.076 56.100 0.017 0.000 1.029 72 R CB 0.089 30.391 30.300 0.003 0.000 0.966 72 R HN 0.294 nan 8.270 nan 0.000 0.487 73 L N 0.714 121.958 121.223 0.035 0.000 2.456 73 L HA 0.299 4.639 4.340 0.000 0.000 0.257 73 L C -0.345 176.591 176.870 0.109 0.000 1.162 73 L CA -0.646 54.228 54.840 0.056 0.000 0.808 73 L CB 1.268 43.349 42.059 0.036 0.000 1.136 73 L HN -0.216 nan 8.230 nan 0.000 0.466 74 V N 1.418 121.412 119.914 0.133 0.000 2.569 74 V HA 0.355 4.475 4.120 0.000 0.000 0.301 74 V C -0.746 175.489 176.094 0.235 0.000 1.044 74 V CA -0.509 61.898 62.300 0.179 0.000 0.874 74 V CB 1.319 33.193 31.823 0.085 0.000 1.002 74 V HN 0.549 nan 8.190 nan 0.000 0.424 75 F N 2.263 122.221 119.950 0.013 0.000 2.449 75 F HA 0.995 5.522 4.527 0.000 0.000 0.342 75 F C 0.299 176.110 175.800 0.018 0.000 1.127 75 F CA -0.445 57.565 58.000 0.016 0.000 0.975 75 F CB 1.667 40.678 39.000 0.018 0.000 1.146 75 F HN 0.618 nan 8.300 nan 0.000 0.444 76 G N 2.908 111.633 108.800 -0.125 0.000 2.714 76 G HA2 0.291 4.251 3.960 0.000 0.000 0.292 76 G HA3 0.291 4.251 3.960 0.000 0.000 0.292 76 G C -0.187 174.654 174.900 -0.099 0.000 1.308 76 G CA -0.674 44.299 45.100 -0.212 0.000 0.964 76 G HN 0.637 nan 8.290 nan 0.000 0.484 77 E N -0.284 119.858 120.200 -0.097 0.000 2.107 77 E HA -0.038 4.312 4.350 0.000 0.000 0.191 77 E C -0.077 176.513 176.600 -0.017 0.000 0.982 77 E CA 0.847 57.224 56.400 -0.039 0.000 0.809 77 E CB 0.192 29.868 29.700 -0.041 0.000 0.756 77 E HN 0.348 nan 8.360 nan 0.000 0.459 78 N N 0.399 119.082 118.700 -0.027 0.000 2.751 78 N HA 0.032 4.772 4.740 0.000 0.000 0.238 78 N C 0.054 175.554 175.510 -0.018 0.000 1.351 78 N CA -0.002 53.039 53.050 -0.014 0.000 0.751 78 N CB 1.267 39.748 38.487 -0.011 0.000 1.342 78 N HN 0.012 nan 8.380 nan 0.000 0.540 79 L N 0.945 122.160 121.223 -0.013 0.000 2.121 79 L HA 0.376 4.717 4.340 0.000 0.000 0.200 79 L C -0.037 176.832 176.870 -0.001 0.000 1.077 79 L CA 1.718 56.551 54.840 -0.011 0.000 0.766 79 L CB 0.310 42.366 42.059 -0.005 0.000 0.931 79 L HN 0.070 nan 8.230 nan 0.000 0.452 80 V N 1.006 120.923 119.914 0.006 0.000 2.577 80 V HA 0.399 4.519 4.120 0.000 0.000 0.303 80 V C -2.228 173.870 176.094 0.007 0.000 1.042 80 V CA -1.516 60.789 62.300 0.007 0.000 0.872 80 V CB 1.052 32.882 31.823 0.011 0.000 0.998 80 V HN 0.168 nan 8.190 nan 0.000 0.423 81 P HA -0.041 nan 4.420 nan 0.000 0.257 81 P C 0.920 178.223 177.300 0.006 0.000 1.153 81 P CA 0.404 63.507 63.100 0.005 0.000 0.762 81 P CB 0.472 32.174 31.700 0.003 0.000 0.743 82 E N 2.388 122.592 120.200 0.008 0.000 2.149 82 E HA -0.300 4.050 4.350 0.000 0.000 0.215 82 E C 1.289 177.893 176.600 0.007 0.000 1.055 82 E CA 1.836 58.241 56.400 0.010 0.000 0.870 82 E CB -0.461 29.245 29.700 0.010 0.000 0.764 82 E HN 0.614 nan 8.360 nan 0.000 0.463 83 D N -0.530 119.872 120.400 0.004 0.000 2.301 83 D HA -0.055 4.585 4.640 0.000 0.000 0.206 83 D C 1.928 178.226 176.300 -0.004 0.000 0.979 83 D CA 0.227 54.227 54.000 0.001 0.000 0.874 83 D CB 0.212 41.013 40.800 0.002 0.000 0.968 83 D HN -0.050 nan 8.370 nan 0.000 0.510 84 R N 0.937 121.436 120.500 -0.002 0.000 2.237 84 R HA -0.014 4.326 4.340 0.000 0.000 0.219 84 R C 2.341 178.636 176.300 -0.008 0.000 1.080 84 R CA 0.540 56.638 56.100 -0.003 0.000 0.995 84 R CB -0.724 29.577 30.300 0.001 0.000 0.875 84 R HN 0.272 nan 8.270 nan 0.000 0.462 85 L N 0.566 121.782 121.223 -0.011 0.000 2.005 85 L HA -0.219 4.121 4.340 0.000 0.000 0.207 85 L C 2.274 179.111 176.870 -0.055 0.000 1.072 85 L CA 1.935 56.762 54.840 -0.021 0.000 0.744 85 L CB -0.520 41.532 42.059 -0.011 0.000 0.895 85 L HN 0.407 nan 8.230 nan 0.000 0.433 86 Q N -0.154 119.611 119.800 -0.058 0.000 2.234 86 Q HA -0.296 4.044 4.340 0.000 0.000 0.206 86 Q C 2.117 178.065 176.000 -0.088 0.000 0.980 86 Q CA 1.925 57.668 55.803 -0.100 0.000 0.869 86 Q CB -0.518 28.189 28.738 -0.053 0.000 0.912 86 Q HN 0.582 nan 8.270 nan 0.000 0.436 87 K N 0.629 121.003 120.400 -0.044 0.000 2.007 87 K HA -0.147 4.173 4.320 0.000 0.000 0.206 87 K C 2.024 178.615 176.600 -0.016 0.000 1.047 87 K CA 1.205 57.478 56.287 -0.024 0.000 0.937 87 K CB 0.126 32.620 32.500 -0.010 0.000 0.718 87 K HN 0.068 nan 8.250 nan 0.000 0.438 88 E N 0.596 120.790 120.200 -0.010 0.000 2.204 88 E HA -0.178 4.172 4.350 0.000 0.000 0.195 88 E C 1.824 178.448 176.600 0.039 0.000 0.990 88 E CA 1.047 57.456 56.400 0.016 0.000 0.821 88 E CB -0.057 29.655 29.700 0.021 0.000 0.750 88 E HN 0.321 nan 8.360 nan 0.000 0.477 89 M N 0.396 119.985 119.600 -0.018 0.000 2.200 89 M HA -0.097 4.383 4.480 0.000 0.000 0.265 89 M C 1.640 177.960 176.300 0.032 0.000 1.066 89 M CA 1.326 56.608 55.300 -0.031 0.000 1.127 89 M CB 0.171 32.574 32.600 -0.329 0.000 1.379 89 M HN -0.040 nan 8.290 nan 0.000 0.420 90 E N -0.639 119.543 120.200 -0.030 0.000 2.106 90 E HA -0.172 4.178 4.350 0.000 0.000 0.192 90 E C 2.063 178.700 176.600 0.062 0.000 0.984 90 E CA 0.964 57.377 56.400 0.022 0.000 0.806 90 E CB -0.157 29.543 29.700 -0.000 0.000 0.750 90 E HN 0.478 nan 8.360 nan 0.000 0.458 91 R N 0.273 120.802 120.500 0.048 0.000 2.096 91 R HA -0.082 4.258 4.340 0.000 0.000 0.235 91 R C 2.073 178.392 176.300 0.032 0.000 1.127 91 R CA 1.153 57.275 56.100 0.036 0.000 0.968 91 R CB -0.115 30.200 30.300 0.025 0.000 0.861 91 R HN 0.252 nan 8.270 nan 0.000 0.440 92 I N -1.602 119.010 120.570 0.070 0.000 3.708 92 I HA -0.005 4.165 4.170 0.000 0.000 0.302 92 I C -0.171 175.825 176.117 -0.201 0.000 1.255 92 I CA 0.097 61.367 61.300 -0.050 0.000 1.362 92 I CB 0.430 38.413 38.000 -0.029 0.000 1.100 92 I HN -0.058 nan 8.210 nan 0.000 0.434 93 Y N 2.710 123.027 120.300 0.030 0.000 2.345 93 Y HA 0.442 4.992 4.550 0.000 0.000 0.331 93 Y C -2.403 173.534 175.900 0.061 0.000 0.959 93 Y CA -3.072 55.062 58.100 0.055 0.000 1.204 93 Y CB 0.455 38.968 38.460 0.089 0.000 1.135 93 Y HN -0.096 nan 8.280 nan 0.000 0.477 94 P HA 0.636 nan 4.420 nan 0.000 0.283 94 P C 0.635 178.005 177.300 0.117 0.000 1.271 94 P CA -0.257 62.901 63.100 0.097 0.000 0.841 94 P CB 2.000 33.727 31.700 0.045 0.000 1.122 95 G N -1.524 107.332 108.800 0.094 0.000 2.705 95 G HA2 -0.130 3.830 3.960 0.000 0.000 0.193 95 G HA3 -0.130 3.830 3.960 0.000 0.000 0.193 95 G C -0.011 174.936 174.900 0.077 0.000 1.015 95 G CA 0.163 45.317 45.100 0.091 0.000 0.743 95 G HN 0.599 nan 8.290 nan 0.000 0.476 96 E N 0.000 120.251 120.200 0.085 0.000 2.725 96 E HA 0.000 4.350 4.350 0.000 0.000 0.291 96 E CA 0.000 56.442 56.400 0.070 0.000 0.976 96 E CB 0.000 29.731 29.700 0.052 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440