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 3i1m_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.589 174.600 -0.019 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 L N 1.865 123.063 121.223 -0.043 0.000 3.111 2 L HA 0.430 4.770 4.340 0.000 0.000 0.259 2 L C -0.361 176.471 176.870 -0.064 0.000 0.946 2 L CA 0.079 54.874 54.840 -0.075 0.000 1.119 2 L CB 1.186 43.212 42.059 -0.055 0.000 1.698 2 L HN 0.096 nan 8.230 nan 0.000 0.540 3 S N 1.703 117.357 115.700 -0.078 0.000 3.116 3 S HA -0.056 4.414 4.470 0.000 0.000 0.367 3 S C 1.746 176.325 174.600 -0.036 0.000 1.202 3 S CA 0.854 59.023 58.200 -0.053 0.000 1.018 3 S CB 0.313 63.480 63.200 -0.056 0.000 0.726 3 S HN 1.055 nan 8.310 nan 0.000 0.506 4 T N 2.535 117.074 114.554 -0.026 0.000 2.699 4 T HA -0.278 4.073 4.350 0.000 0.000 0.268 4 T C 1.499 176.192 174.700 -0.013 0.000 1.036 4 T CA 1.744 63.834 62.100 -0.017 0.000 1.147 4 T CB -0.702 68.158 68.868 -0.013 0.000 0.862 4 T HN 0.931 nan 8.240 nan 0.000 0.446 5 E N 1.815 122.006 120.200 -0.014 0.000 2.150 5 E HA 0.033 4.383 4.350 0.000 0.000 0.193 5 E C 2.368 178.964 176.600 -0.008 0.000 0.985 5 E CA 0.925 57.320 56.400 -0.009 0.000 0.814 5 E CB -0.560 29.134 29.700 -0.010 0.000 0.752 5 E HN 0.675 nan 8.360 nan 0.000 0.466 6 A N 1.584 124.394 122.820 -0.017 0.000 1.898 6 A HA -0.122 4.198 4.320 0.000 0.000 0.214 6 A C 2.549 180.130 177.584 -0.006 0.000 1.183 6 A CA 1.837 53.864 52.037 -0.016 0.000 0.622 6 A CB -1.109 17.868 19.000 -0.039 0.000 0.824 6 A HN 0.484 nan 8.150 nan 0.000 0.444 7 T N -2.004 112.542 114.554 -0.013 0.000 2.821 7 T HA 0.056 4.407 4.350 0.000 0.000 0.267 7 T C 1.935 176.640 174.700 0.009 0.000 1.046 7 T CA 1.659 63.754 62.100 -0.008 0.000 1.139 7 T CB -0.570 68.288 68.868 -0.017 0.000 0.871 7 T HN 0.521 nan 8.240 nan 0.000 0.454 8 A N 2.343 125.168 122.820 0.009 0.000 1.865 8 A HA -0.103 4.217 4.320 0.000 0.000 0.217 8 A C 2.448 180.051 177.584 0.032 0.000 1.191 8 A CA 1.925 53.972 52.037 0.017 0.000 0.623 8 A CB -0.803 18.203 19.000 0.010 0.000 0.826 8 A HN 0.591 nan 8.150 nan 0.000 0.444 9 K N -0.626 119.792 120.400 0.031 0.000 2.089 9 K HA -0.199 4.121 4.320 0.000 0.000 0.210 9 K C 1.798 178.449 176.600 0.085 0.000 1.048 9 K CA 1.916 58.230 56.287 0.045 0.000 0.926 9 K CB -0.489 32.033 32.500 0.037 0.000 0.714 9 K HN 0.613 nan 8.250 nan 0.000 0.448 10 I N 0.216 120.847 120.570 0.102 0.000 2.286 10 I HA -0.238 3.932 4.170 0.000 0.000 0.245 10 I C 2.217 178.474 176.117 0.233 0.000 1.104 10 I CA 0.761 62.178 61.300 0.194 0.000 1.397 10 I CB -0.295 37.756 38.000 0.085 0.000 1.072 10 I HN -0.086 nan 8.210 nan 0.000 0.417 11 V N 0.400 120.385 119.914 0.119 0.000 2.324 11 V HA -0.287 3.833 4.120 0.000 0.000 0.250 11 V C 1.759 177.926 176.094 0.122 0.000 1.060 11 V CA 2.073 64.438 62.300 0.108 0.000 1.042 11 V CB -0.650 31.207 31.823 0.056 0.000 0.650 11 V HN 0.397 nan 8.190 nan 0.000 0.450 12 S N -0.573 115.182 115.700 0.092 0.000 2.871 12 S HA 0.138 4.608 4.470 0.000 0.000 0.254 12 S C 0.991 175.622 174.600 0.051 0.000 1.088 12 S CA 0.124 58.361 58.200 0.061 0.000 1.166 12 S CB -0.287 62.935 63.200 0.036 0.000 0.826 12 S HN 0.707 nan 8.310 nan 0.000 0.471 13 E N -0.901 119.357 120.200 0.096 0.000 2.550 13 E HA 0.183 4.533 4.350 0.000 0.000 0.206 13 E C 0.067 176.532 176.600 -0.225 0.000 0.845 13 E CA 0.259 56.626 56.400 -0.055 0.000 1.461 13 E CB 0.323 30.002 29.700 -0.036 0.000 1.452 13 E HN 0.471 nan 8.360 nan 0.000 0.780 14 F N 0.616 120.570 119.950 0.007 0.000 2.746 14 F HA 0.312 4.839 4.527 0.000 0.000 0.313 14 F C 1.241 177.050 175.800 0.014 0.000 1.095 14 F CA -0.155 57.851 58.000 0.011 0.000 1.224 14 F CB 0.929 39.937 39.000 0.013 0.000 1.060 14 F HN -0.114 nan 8.300 nan 0.000 0.584 15 G N 0.094 109.004 108.800 0.183 0.000 2.448 15 G HA2 0.384 4.345 3.960 0.000 0.000 0.285 15 G HA3 0.384 4.345 3.960 0.000 0.000 0.285 15 G C 0.189 175.129 174.900 0.066 0.000 1.176 15 G CA -0.612 44.555 45.100 0.111 0.000 0.852 15 G HN 0.094 nan 8.290 nan 0.000 0.530 16 R N 1.420 121.953 120.500 0.054 0.000 2.858 16 R HA 0.188 4.529 4.340 0.000 0.000 0.228 16 R C 0.013 176.330 176.300 0.028 0.000 1.471 16 R CA 0.620 56.742 56.100 0.036 0.000 1.342 16 R CB -0.654 29.667 30.300 0.035 0.000 1.152 16 R HN 0.818 nan 8.270 nan 0.000 0.521 17 D N -3.305 117.113 120.400 0.030 0.000 10.034 17 D HA -0.092 4.548 4.640 0.000 0.000 0.284 17 D C -1.046 175.271 176.300 0.030 0.000 2.848 17 D CA -0.171 53.843 54.000 0.024 0.000 2.733 17 D CB -0.470 40.341 40.800 0.019 0.000 2.132 17 D HN 0.039 nan 8.370 nan 0.000 0.914 18 A N 1.361 124.196 122.820 0.026 0.000 2.448 18 A HA 0.483 4.803 4.320 0.000 0.000 0.239 18 A C 1.292 178.889 177.584 0.022 0.000 1.080 18 A CA 1.264 53.317 52.037 0.026 0.000 0.779 18 A CB -0.439 18.573 19.000 0.021 0.000 1.026 18 A HN 0.970 nan 8.150 nan 0.000 0.499 19 N N -1.478 117.234 118.700 0.020 0.000 2.825 19 N HA -0.218 4.523 4.740 0.000 0.000 0.206 19 N C -0.033 175.488 175.510 0.019 0.000 1.057 19 N CA 1.442 54.502 53.050 0.017 0.000 1.343 19 N CB -1.039 37.456 38.487 0.014 0.000 0.942 19 N HN 0.861 nan 8.380 nan 0.000 0.562 20 D N 0.899 121.314 120.400 0.025 0.000 2.597 20 D HA 0.094 4.734 4.640 0.000 0.000 0.228 20 D C 0.836 177.155 176.300 0.032 0.000 1.120 20 D CA 0.678 54.695 54.000 0.029 0.000 1.083 20 D CB 0.170 40.991 40.800 0.036 0.000 1.116 20 D HN 0.256 nan 8.370 nan 0.000 0.487 21 T N 0.284 114.852 114.554 0.023 0.000 3.081 21 T HA 0.148 4.498 4.350 0.000 0.000 0.255 21 T C 1.425 176.133 174.700 0.013 0.000 1.113 21 T CA 0.710 62.821 62.100 0.018 0.000 1.082 21 T CB 0.068 68.943 68.868 0.011 0.000 0.939 21 T HN 0.344 nan 8.240 nan 0.000 0.506 22 G N 0.347 109.155 108.800 0.014 0.000 3.651 22 G HA2 0.281 4.241 3.960 0.000 0.000 0.279 22 G HA3 0.281 4.241 3.960 0.000 0.000 0.279 22 G C 0.193 175.103 174.900 0.016 0.000 1.024 22 G CA -0.166 44.938 45.100 0.006 0.000 0.813 22 G HN 0.433 nan 8.290 nan 0.000 0.518 23 S N 0.849 116.569 115.700 0.033 0.000 2.498 23 S HA 0.236 4.706 4.470 0.000 0.000 0.281 23 S C 2.062 176.698 174.600 0.059 0.000 1.265 23 S CA 0.461 58.694 58.200 0.054 0.000 1.071 23 S CB 0.329 63.570 63.200 0.068 0.000 0.894 23 S HN 0.354 nan 8.310 nan 0.000 0.491 24 T N 5.378 119.978 114.554 0.077 0.000 2.464 24 T HA -0.308 4.043 4.350 0.000 0.000 0.245 24 T C 1.392 176.138 174.700 0.078 0.000 1.298 24 T CA 2.408 64.564 62.100 0.093 0.000 1.152 24 T CB -1.177 67.800 68.868 0.182 0.000 0.854 24 T HN 0.819 nan 8.240 nan 0.000 0.428 25 E N 0.625 120.889 120.200 0.106 0.000 2.164 25 E HA -0.175 4.176 4.350 0.000 0.000 0.206 25 E C 2.331 178.949 176.600 0.031 0.000 1.032 25 E CA 1.633 58.100 56.400 0.113 0.000 0.832 25 E CB -0.824 28.984 29.700 0.180 0.000 0.742 25 E HN 0.488 nan 8.360 nan 0.000 0.460 26 V N 0.568 120.503 119.914 0.035 0.000 2.237 26 V HA -0.314 3.806 4.120 0.000 0.000 0.245 26 V C 2.265 178.281 176.094 -0.129 0.000 1.046 26 V CA 2.131 64.397 62.300 -0.057 0.000 1.007 26 V CB -0.859 30.978 31.823 0.024 0.000 0.638 26 V HN 0.251 nan 8.190 nan 0.000 0.445 27 Q N -0.144 119.623 119.800 -0.056 0.000 2.096 27 Q HA -0.234 4.107 4.340 0.000 0.000 0.208 27 Q C 2.405 178.356 176.000 -0.081 0.000 0.993 27 Q CA 2.326 58.096 55.803 -0.055 0.000 0.862 27 Q CB -0.579 28.144 28.738 -0.025 0.000 0.915 27 Q HN 0.558 nan 8.270 nan 0.000 0.416 28 V N 0.867 120.736 119.914 -0.076 0.000 2.233 28 V HA -0.339 3.781 4.120 0.000 0.000 0.247 28 V C 2.335 178.332 176.094 -0.162 0.000 1.050 28 V CA 1.979 64.234 62.300 -0.075 0.000 1.010 28 V CB -1.146 30.662 31.823 -0.025 0.000 0.637 28 V HN 0.485 nan 8.190 nan 0.000 0.444 29 A N -0.317 122.299 122.820 -0.340 0.000 1.884 29 A HA -0.274 4.046 4.320 0.000 0.000 0.219 29 A C 2.200 179.592 177.584 -0.320 0.000 1.197 29 A CA 2.473 54.182 52.037 -0.548 0.000 0.637 29 A CB -0.783 17.326 19.000 -1.486 0.000 0.827 29 A HN 0.510 nan 8.150 nan 0.000 0.450 30 L N -0.818 120.250 121.223 -0.257 0.000 2.013 30 L HA -0.249 4.092 4.340 0.000 0.000 0.212 30 L C 2.677 179.500 176.870 -0.079 0.000 1.073 30 L CA 1.584 56.342 54.840 -0.137 0.000 0.753 30 L CB -0.600 41.401 42.059 -0.097 0.000 0.890 30 L HN 0.411 nan 8.230 nan 0.000 0.432 31 L N -1.230 119.952 121.223 -0.067 0.000 1.976 31 L HA -0.226 4.114 4.340 0.000 0.000 0.209 31 L C 2.650 179.510 176.870 -0.017 0.000 1.071 31 L CA 1.793 56.617 54.840 -0.027 0.000 0.746 31 L CB -1.071 40.976 42.059 -0.019 0.000 0.890 31 L HN 0.270 nan 8.230 nan 0.000 0.432 32 T N 0.215 114.747 114.554 -0.037 0.000 2.594 32 T HA -0.370 3.981 4.350 0.000 0.000 0.266 32 T C 1.942 176.641 174.700 -0.001 0.000 1.070 32 T CA 1.898 63.986 62.100 -0.020 0.000 1.166 32 T CB -0.560 68.278 68.868 -0.050 0.000 0.862 32 T HN 0.510 nan 8.240 nan 0.000 0.436 33 A N 1.348 124.151 122.820 -0.028 0.000 1.881 33 A HA -0.270 4.050 4.320 0.000 0.000 0.219 33 A C 2.370 179.981 177.584 0.045 0.000 1.215 33 A CA 2.032 54.067 52.037 -0.002 0.000 0.648 33 A CB -0.816 18.163 19.000 -0.035 0.000 0.832 33 A HN 0.394 nan 8.150 nan 0.000 0.455 34 Q N -0.493 119.333 119.800 0.043 0.000 1.990 34 Q HA -0.102 4.239 4.340 0.000 0.000 0.200 34 Q C 2.222 178.294 176.000 0.119 0.000 0.980 34 Q CA 1.532 57.392 55.803 0.097 0.000 0.832 34 Q CB -0.524 28.254 28.738 0.067 0.000 0.897 34 Q HN 0.756 nan 8.270 nan 0.000 0.427 35 I N 1.106 121.727 120.570 0.084 0.000 2.121 35 I HA -0.419 3.751 4.170 0.000 0.000 0.243 35 I C 1.882 178.060 176.117 0.102 0.000 1.047 35 I CA 1.780 63.136 61.300 0.093 0.000 1.308 35 I CB -0.475 37.563 38.000 0.064 0.000 1.015 35 I HN 0.356 nan 8.210 nan 0.000 0.410 36 N N -1.041 117.713 118.700 0.090 0.000 2.188 36 N HA -0.233 4.507 4.740 0.000 0.000 0.184 36 N C 1.963 177.541 175.510 0.113 0.000 1.018 36 N CA 0.762 53.866 53.050 0.090 0.000 0.858 36 N CB -0.241 38.290 38.487 0.074 0.000 0.989 36 N HN 0.508 nan 8.380 nan 0.000 0.426 37 H N 1.390 120.480 119.070 0.033 0.000 2.326 37 H HA -0.047 4.509 4.556 0.000 0.000 0.301 37 H C 1.948 177.291 175.328 0.025 0.000 1.081 37 H CA 0.884 56.944 56.048 0.021 0.000 1.334 37 H CB 0.070 29.834 29.762 0.002 0.000 1.385 37 H HN 0.088 nan 8.280 nan 0.000 0.504 38 L N 1.370 122.510 121.223 -0.139 0.000 2.129 38 L HA -0.207 4.134 4.340 0.000 0.000 0.212 38 L C 2.672 179.506 176.870 -0.061 0.000 1.087 38 L CA 1.371 56.094 54.840 -0.194 0.000 0.757 38 L CB -1.440 40.675 42.059 0.093 0.000 0.896 38 L HN 0.383 nan 8.230 nan 0.000 0.434 39 Q N 0.110 119.941 119.800 0.052 0.000 2.156 39 Q HA -0.198 4.143 4.340 0.000 0.000 0.211 39 Q C 2.139 178.169 176.000 0.050 0.000 0.995 39 Q CA 2.188 58.053 55.803 0.104 0.000 0.877 39 Q CB -0.737 28.046 28.738 0.075 0.000 0.920 39 Q HN 0.488 nan 8.270 nan 0.000 0.416 40 G N -1.842 106.937 108.800 -0.035 0.000 2.448 40 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 40 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 40 G C 1.292 176.150 174.900 -0.070 0.000 1.135 40 G CA 0.850 45.923 45.100 -0.045 0.000 0.784 40 G HN 0.607 nan 8.290 nan 0.000 0.543 41 H N -0.044 118.866 119.070 -0.267 0.000 2.326 41 H HA 0.076 4.633 4.556 0.000 0.000 0.301 41 H C 1.679 176.884 175.328 -0.206 0.000 1.081 41 H CA 1.203 57.062 56.048 -0.317 0.000 1.334 41 H CB -0.283 29.084 29.762 -0.659 0.000 1.385 41 H HN 0.354 nan 8.280 nan 0.000 0.504 42 F N -0.014 119.949 119.950 0.021 0.000 2.811 42 F HA 0.220 4.747 4.527 0.000 0.000 0.301 42 F C 2.366 178.135 175.800 -0.051 0.000 1.151 42 F CA 0.029 58.011 58.000 -0.029 0.000 1.412 42 F CB -0.015 39.019 39.000 0.056 0.000 1.113 42 F HN 0.338 nan 8.300 nan 0.000 0.579 43 A N 0.788 123.642 122.820 0.058 0.000 1.824 43 A HA -0.161 4.159 4.320 0.000 0.000 0.215 43 A C 1.432 178.984 177.584 -0.054 0.000 1.209 43 A CA 1.223 53.263 52.037 0.005 0.000 0.614 43 A CB -0.796 18.190 19.000 -0.022 0.000 0.852 43 A HN 0.458 nan 8.150 nan 0.000 0.447 44 E N -2.056 118.052 120.200 -0.153 0.000 2.622 44 E HA 0.358 4.708 4.350 0.000 0.000 0.255 44 E C 0.519 176.950 176.600 -0.282 0.000 1.313 44 E CA 0.141 56.375 56.400 -0.278 0.000 1.011 44 E CB 0.175 29.605 29.700 -0.450 0.000 1.173 44 E HN 0.647 nan 8.360 nan 0.000 0.601 45 H N 0.310 119.300 119.070 -0.134 0.000 1.919 45 H HA -0.349 4.207 4.556 0.000 0.000 0.090 45 H C 0.761 176.031 175.328 -0.096 0.000 0.609 45 H CA 2.121 58.083 56.048 -0.144 0.000 1.845 45 H CB -1.286 28.306 29.762 -0.284 0.000 2.174 45 H HN 0.800 nan 8.280 nan 0.000 0.951 46 K N -2.201 118.253 120.400 0.089 0.000 4.770 46 K HA -0.333 3.987 4.320 0.000 0.000 0.417 46 K C 1.057 177.597 176.600 -0.100 0.000 0.474 46 K CA 2.050 58.363 56.287 0.043 0.000 1.797 46 K CB -1.137 31.369 32.500 0.009 0.000 1.001 46 K HN 0.246 nan 8.250 nan 0.000 0.567 47 K N 1.843 122.162 120.400 -0.135 0.000 2.551 47 K HA 0.011 4.332 4.320 0.000 0.000 0.192 47 K C 0.044 176.417 176.600 -0.379 0.000 1.027 47 K CA 0.506 56.582 56.287 -0.351 0.000 1.059 47 K CB 0.012 32.447 32.500 -0.108 0.000 0.831 47 K HN 0.214 nan 8.250 nan 0.000 0.508 48 D N 0.336 120.657 120.400 -0.131 0.000 2.551 48 D HA -0.037 4.604 4.640 0.000 0.000 0.223 48 D C 0.527 176.873 176.300 0.077 0.000 1.144 48 D CA 0.196 54.233 54.000 0.062 0.000 1.025 48 D CB 0.032 40.971 40.800 0.233 0.000 1.085 48 D HN 0.222 nan 8.370 nan 0.000 0.506 49 H N 1.717 120.885 119.070 0.163 0.000 2.326 49 H HA -0.093 4.463 4.556 0.000 0.000 0.301 49 H C 1.262 176.601 175.328 0.017 0.000 1.081 49 H CA 1.187 57.252 56.048 0.028 0.000 1.334 49 H CB -0.089 29.640 29.762 -0.055 0.000 1.385 49 H HN 0.560 nan 8.280 nan 0.000 0.504 50 H N 0.587 119.758 119.070 0.168 0.000 2.289 50 H HA -0.127 4.429 4.556 0.000 0.000 0.294 50 H C 2.525 177.917 175.328 0.107 0.000 1.095 50 H CA 1.987 58.100 56.048 0.108 0.000 1.256 50 H CB -0.258 29.557 29.762 0.087 0.000 1.359 50 H HN 0.157 nan 8.280 nan 0.000 0.487 51 S N -0.166 115.721 115.700 0.312 0.000 2.399 51 S HA -0.166 4.305 4.470 0.000 0.000 0.231 51 S C 2.076 176.834 174.600 0.263 0.000 1.022 51 S CA 1.228 59.632 58.200 0.340 0.000 0.983 51 S CB -0.143 63.356 63.200 0.500 0.000 0.803 51 S HN 0.322 nan 8.310 nan 0.000 0.480 52 R N 1.337 121.814 120.500 -0.037 0.000 2.081 52 R HA -0.015 4.325 4.340 0.000 0.000 0.235 52 R C 2.475 178.685 176.300 -0.151 0.000 1.131 52 R CA 1.277 57.111 56.100 -0.443 0.000 0.960 52 R CB -0.181 29.803 30.300 -0.526 0.000 0.856 52 R HN 0.313 nan 8.270 nan 0.000 0.436 53 R N -0.395 120.075 120.500 -0.050 0.000 2.117 53 R HA -0.142 4.199 4.340 0.000 0.000 0.243 53 R C 1.974 178.275 176.300 0.003 0.000 1.143 53 R CA 1.938 58.023 56.100 -0.025 0.000 0.968 53 R CB -0.579 29.712 30.300 -0.015 0.000 0.863 53 R HN 0.381 nan 8.270 nan 0.000 0.444 54 G N 1.262 110.088 108.800 0.044 0.000 2.414 54 G HA2 -0.263 3.698 3.960 0.000 0.000 0.215 54 G HA3 -0.263 3.698 3.960 0.000 0.000 0.215 54 G C 1.306 176.239 174.900 0.055 0.000 1.188 54 G CA 0.647 45.782 45.100 0.058 0.000 0.783 54 G HN 0.327 nan 8.290 nan 0.000 0.537 55 L N 0.821 122.092 121.223 0.079 0.000 1.997 55 L HA -0.112 4.228 4.340 0.000 0.000 0.216 55 L C 2.755 179.636 176.870 0.019 0.000 1.074 55 L CA 1.762 56.650 54.840 0.080 0.000 0.763 55 L CB -0.672 41.422 42.059 0.059 0.000 0.890 55 L HN 0.244 nan 8.230 nan 0.000 0.434 56 L N -0.838 120.368 121.223 -0.028 0.000 2.081 56 L HA -0.256 4.085 4.340 0.000 0.000 0.212 56 L C 2.809 179.676 176.870 -0.005 0.000 1.080 56 L CA 1.683 56.507 54.840 -0.027 0.000 0.754 56 L CB -0.661 41.371 42.059 -0.045 0.000 0.893 56 L HN 0.312 nan 8.230 nan 0.000 0.433 57 R N 0.027 120.529 120.500 0.002 0.000 2.096 57 R HA -0.138 4.202 4.340 0.000 0.000 0.235 57 R C 2.394 178.701 176.300 0.011 0.000 1.127 57 R CA 1.365 57.468 56.100 0.006 0.000 0.968 57 R CB -0.127 30.178 30.300 0.009 0.000 0.861 57 R HN 0.351 nan 8.270 nan 0.000 0.440 58 M N -0.294 119.318 119.600 0.020 0.000 2.149 58 M HA -0.169 4.312 4.480 0.000 0.000 0.261 58 M C 2.133 178.444 176.300 0.019 0.000 1.064 58 M CA 1.413 56.727 55.300 0.023 0.000 1.102 58 M CB -0.231 32.392 32.600 0.038 0.000 1.369 58 M HN 0.026 nan 8.290 nan 0.000 0.408 59 V N -0.342 119.583 119.914 0.018 0.000 2.302 59 V HA -0.156 3.964 4.120 0.000 0.000 0.243 59 V C 2.392 178.495 176.094 0.015 0.000 1.036 59 V CA 1.864 64.174 62.300 0.018 0.000 1.020 59 V CB -0.822 31.009 31.823 0.013 0.000 0.657 59 V HN 0.401 nan 8.190 nan 0.000 0.453 60 S N -0.411 115.294 115.700 0.009 0.000 2.392 60 S HA -0.372 4.099 4.470 0.000 0.000 0.232 60 S C 1.953 176.559 174.600 0.010 0.000 1.041 60 S CA 2.281 60.486 58.200 0.007 0.000 1.026 60 S CB -0.348 62.853 63.200 0.002 0.000 0.845 60 S HN 0.684 nan 8.310 nan 0.000 0.465 61 Q N 0.774 120.579 119.800 0.009 0.000 2.008 61 Q HA -0.027 4.313 4.340 0.000 0.000 0.196 61 Q C 2.440 178.449 176.000 0.015 0.000 0.973 61 Q CA 0.727 56.535 55.803 0.007 0.000 0.826 61 Q CB -0.119 28.621 28.738 0.002 0.000 0.894 61 Q HN 0.450 nan 8.270 nan 0.000 0.439 62 R N 0.267 120.778 120.500 0.018 0.000 2.115 62 R HA -0.218 4.122 4.340 0.000 0.000 0.239 62 R C 2.456 178.784 176.300 0.046 0.000 1.133 62 R CA 1.809 57.925 56.100 0.027 0.000 0.935 62 R CB -0.315 30.000 30.300 0.023 0.000 0.853 62 R HN 0.104 nan 8.270 nan 0.000 0.433 63 R N 1.062 121.588 120.500 0.044 0.000 2.117 63 R HA -0.159 4.181 4.340 0.000 0.000 0.243 63 R C 1.991 178.323 176.300 0.053 0.000 1.143 63 R CA 1.892 58.024 56.100 0.053 0.000 0.968 63 R CB -0.237 30.087 30.300 0.039 0.000 0.863 63 R HN 0.375 nan 8.270 nan 0.000 0.444 64 K N -0.015 120.410 120.400 0.041 0.000 1.984 64 K HA -0.055 4.266 4.320 0.000 0.000 0.209 64 K C 2.190 178.831 176.600 0.070 0.000 1.046 64 K CA 0.976 57.288 56.287 0.042 0.000 0.934 64 K CB -0.237 32.276 32.500 0.022 0.000 0.717 64 K HN 0.120 nan 8.250 nan 0.000 0.438 65 L N 1.252 122.512 121.223 0.060 0.000 2.051 65 L HA -0.243 4.097 4.340 0.000 0.000 0.214 65 L C 2.473 179.437 176.870 0.156 0.000 1.076 65 L CA 1.575 56.468 54.840 0.087 0.000 0.758 65 L CB -0.744 41.343 42.059 0.048 0.000 0.890 65 L HN 0.305 nan 8.230 nan 0.000 0.433 66 L N -0.458 120.847 121.223 0.135 0.000 2.046 66 L HA -0.264 4.076 4.340 0.000 0.000 0.208 66 L C 2.081 179.021 176.870 0.116 0.000 1.077 66 L CA 1.502 56.455 54.840 0.189 0.000 0.747 66 L CB -0.362 41.822 42.059 0.210 0.000 0.896 66 L HN 0.275 nan 8.230 nan 0.000 0.432 67 D N -1.692 118.741 120.400 0.055 0.000 2.144 67 D HA -0.220 4.420 4.640 0.000 0.000 0.200 67 D C 1.733 178.024 176.300 -0.015 0.000 0.978 67 D CA 0.872 54.848 54.000 -0.039 0.000 0.833 67 D CB -0.078 40.716 40.800 -0.011 0.000 0.961 67 D HN 0.257 nan 8.370 nan 0.000 0.470 68 Y N 1.381 121.657 120.300 -0.040 0.000 2.014 68 Y HA -0.268 4.282 4.550 0.000 0.000 0.270 68 Y C 2.093 177.973 175.900 -0.033 0.000 1.145 68 Y CA 1.487 59.569 58.100 -0.029 0.000 1.106 68 Y CB -0.838 37.618 38.460 -0.006 0.000 0.968 68 Y HN -0.014 nan 8.280 nan 0.000 0.484 69 L N 0.764 121.993 121.223 0.009 0.000 2.034 69 L HA -0.372 3.968 4.340 0.000 0.000 0.217 69 L C 2.748 179.519 176.870 -0.164 0.000 1.077 69 L CA 2.481 57.275 54.840 -0.077 0.000 0.769 69 L CB -0.614 41.539 42.059 0.157 0.000 0.890 69 L HN 0.410 nan 8.230 nan 0.000 0.435 70 K N 0.050 120.314 120.400 -0.227 0.000 2.044 70 K HA -0.282 4.038 4.320 0.000 0.000 0.210 70 K C 2.251 178.686 176.600 -0.276 0.000 1.049 70 K CA 2.223 58.254 56.287 -0.427 0.000 0.927 70 K CB -0.226 31.778 32.500 -0.827 0.000 0.713 70 K HN 0.483 nan 8.250 nan 0.000 0.443 71 R N -0.146 120.194 120.500 -0.267 0.000 2.148 71 R HA -0.049 4.291 4.340 0.000 0.000 0.223 71 R C 1.679 177.838 176.300 -0.236 0.000 1.088 71 R CA 0.818 56.788 56.100 -0.217 0.000 0.985 71 R CB 0.008 30.199 30.300 -0.182 0.000 0.880 71 R HN 0.021 nan 8.270 nan 0.000 0.451 72 K N 0.586 120.781 120.400 -0.342 0.000 1.991 72 K HA -0.017 4.304 4.320 0.000 0.000 0.208 72 K C 0.133 176.640 176.600 -0.155 0.000 1.038 72 K CA 0.974 57.075 56.287 -0.311 0.000 0.943 72 K CB -0.102 32.097 32.500 -0.501 0.000 0.736 72 K HN 0.151 nan 8.250 nan 0.000 0.440 73 D N 0.737 121.071 120.400 -0.110 0.000 2.358 73 D HA 0.106 4.747 4.640 0.000 0.000 0.253 73 D C 0.962 177.273 176.300 0.018 0.000 1.288 73 D CA -0.227 53.754 54.000 -0.033 0.000 0.950 73 D CB 1.151 41.946 40.800 -0.007 0.000 1.197 73 D HN -0.272 nan 8.370 nan 0.000 0.550 74 V N 3.571 123.494 119.914 0.015 0.000 2.233 74 V HA -0.356 3.765 4.120 0.000 0.000 0.252 74 V C 2.647 178.821 176.094 0.133 0.000 1.063 74 V CA 2.678 65.026 62.300 0.082 0.000 1.032 74 V CB -0.916 30.937 31.823 0.050 0.000 0.645 74 V HN 0.706 nan 8.190 nan 0.000 0.446 75 A N 0.073 122.937 122.820 0.074 0.000 1.894 75 A HA -0.352 3.968 4.320 0.000 0.000 0.220 75 A C 2.297 179.922 177.584 0.068 0.000 1.237 75 A CA 2.750 54.822 52.037 0.059 0.000 0.660 75 A CB -0.715 18.305 19.000 0.034 0.000 0.835 75 A HN 0.590 nan 8.150 nan 0.000 0.461 76 R N -2.282 118.263 120.500 0.076 0.000 2.091 76 R HA -0.194 4.146 4.340 0.000 0.000 0.238 76 R C 2.230 178.596 176.300 0.110 0.000 1.136 76 R CA 1.784 57.934 56.100 0.082 0.000 0.959 76 R CB -0.775 29.575 30.300 0.083 0.000 0.856 76 R HN 0.759 nan 8.270 nan 0.000 0.437 77 Y N 2.602 122.913 120.300 0.018 0.000 2.089 77 Y HA -0.282 4.268 4.550 0.001 0.000 0.282 77 Y C 2.630 178.547 175.900 0.029 0.000 1.139 77 Y CA 2.253 60.367 58.100 0.023 0.000 1.123 77 Y CB -0.782 37.682 38.460 0.007 0.000 0.980 77 Y HN 0.144 nan 8.280 nan 0.000 0.493 78 T N -1.135 113.366 114.554 -0.088 0.000 2.652 78 T HA -0.340 4.010 4.350 0.000 0.000 0.267 78 T C 1.881 176.494 174.700 -0.145 0.000 1.039 78 T CA 1.848 63.836 62.100 -0.187 0.000 1.153 78 T CB -0.927 67.937 68.868 -0.008 0.000 0.863 78 T HN 0.555 nan 8.240 nan 0.000 0.428 79 Q N 0.047 119.815 119.800 -0.054 0.000 2.197 79 Q HA -0.118 4.222 4.340 0.000 0.000 0.207 79 Q C 2.202 178.182 176.000 -0.033 0.000 0.984 79 Q CA 1.285 57.069 55.803 -0.032 0.000 0.869 79 Q CB -0.274 28.462 28.738 -0.003 0.000 0.906 79 Q HN 0.467 nan 8.270 nan 0.000 0.426 80 L N 0.767 121.965 121.223 -0.042 0.000 2.005 80 L HA -0.144 4.196 4.340 0.000 0.000 0.207 80 L C 2.072 178.919 176.870 -0.039 0.000 1.072 80 L CA 1.637 56.481 54.840 0.007 0.000 0.744 80 L CB -0.732 41.343 42.059 0.026 0.000 0.895 80 L HN 0.415 nan 8.230 nan 0.000 0.433 81 I N -2.598 117.864 120.570 -0.180 0.000 2.163 81 I HA -0.201 3.969 4.170 0.000 0.000 0.240 81 I C 2.020 178.087 176.117 -0.084 0.000 1.081 81 I CA 1.393 62.597 61.300 -0.161 0.000 1.353 81 I CB -1.095 36.727 38.000 -0.296 0.000 1.054 81 I HN 0.134 nan 8.210 nan 0.000 0.407 82 E N 0.577 120.722 120.200 -0.093 0.000 2.393 82 E HA -0.217 4.133 4.350 0.000 0.000 0.201 82 E C 2.179 178.767 176.600 -0.020 0.000 1.025 82 E CA 1.124 57.495 56.400 -0.048 0.000 0.856 82 E CB -0.224 29.448 29.700 -0.046 0.000 0.771 82 E HN 0.533 nan 8.360 nan 0.000 0.526 83 R N -0.670 119.827 120.500 -0.005 0.000 2.191 83 R HA 0.074 4.414 4.340 0.000 0.000 0.196 83 R C 1.453 177.797 176.300 0.073 0.000 0.991 83 R CA 0.110 56.224 56.100 0.024 0.000 1.075 83 R CB 0.052 30.367 30.300 0.024 0.000 1.040 83 R HN 0.135 nan 8.270 nan 0.000 0.526 84 L N 1.211 122.487 121.223 0.088 0.000 2.492 84 L HA 0.327 4.668 4.340 0.000 0.000 0.223 84 L C 0.203 177.101 176.870 0.048 0.000 1.132 84 L CA 1.372 56.272 54.840 0.101 0.000 0.850 84 L CB -0.089 42.016 42.059 0.078 0.000 0.966 84 L HN 0.454 nan 8.230 nan 0.000 0.454 85 G N 0.783 109.597 108.800 0.023 0.000 2.438 85 G HA2 -0.173 3.788 3.960 0.000 0.000 0.272 85 G HA3 -0.173 3.788 3.960 0.000 0.000 0.272 85 G C -0.141 174.765 174.900 0.009 0.000 0.991 85 G CA 0.776 45.883 45.100 0.012 0.000 1.348 85 G HN 0.690 nan 8.290 nan 0.000 0.483 86 L N -3.782 117.438 121.223 -0.004 0.000 3.048 86 L HA 0.819 5.159 4.340 0.000 0.000 0.290 86 L C 0.748 177.615 176.870 -0.005 0.000 0.967 86 L CA -0.224 54.618 54.840 0.003 0.000 1.033 86 L CB 0.223 42.288 42.059 0.011 0.000 1.616 86 L HN 0.801 nan 8.230 nan 0.000 0.357 87 R N 0.297 120.807 120.500 0.016 0.000 3.862 87 R HA -0.155 4.185 4.340 0.000 0.000 0.470 87 R C 0.267 176.591 176.300 0.040 0.000 0.879 87 R CA 1.837 57.961 56.100 0.039 0.000 1.508 87 R CB -1.502 28.822 30.300 0.039 0.000 2.170 87 R HN 0.939 nan 8.270 nan 0.000 0.496 88 R N 0.000 120.513 120.500 0.021 0.000 2.786 88 R HA 0.000 4.340 4.340 0.000 0.000 0.208 88 R CA 0.000 56.113 56.100 0.022 0.000 0.921 88 R CB 0.000 30.314 30.300 0.023 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535