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 3o65_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.301 176.300 0.002 0.000 0.000 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.000 1 M CB 0.000 32.591 32.600 -0.015 0.000 0.000 2 Q N 2.927 122.729 119.800 0.002 0.000 2.235 2 Q HA 0.833 5.173 4.340 0.000 0.000 0.250 2 Q C -1.357 174.662 176.000 0.031 0.000 0.909 2 Q CA -0.752 55.069 55.803 0.030 0.000 0.910 2 Q CB 1.480 30.236 28.738 0.030 0.000 1.223 2 Q HN 0.727 nan 8.270 nan 0.000 0.432 3 I N -0.285 120.347 120.570 0.104 0.000 2.865 3 I HA 0.516 4.686 4.170 0.000 0.000 0.302 3 I C -1.610 174.721 176.117 0.357 0.000 1.140 3 I CA -1.119 60.260 61.300 0.131 0.000 1.021 3 I CB 2.085 40.116 38.000 0.051 0.000 1.233 3 I HN 0.576 nan 8.210 nan 0.000 0.427 4 F N 4.354 124.292 119.950 -0.019 0.000 2.361 4 F HA 0.526 5.053 4.527 0.000 0.000 0.364 4 F C -0.321 175.457 175.800 -0.037 0.000 1.117 4 F CA -1.129 56.856 58.000 -0.025 0.000 1.071 4 F CB 2.115 41.101 39.000 -0.022 0.000 1.188 4 F HN 0.181 nan 8.300 nan 0.000 0.464 5 V N 5.138 125.064 119.914 0.020 0.000 2.311 5 V HA 0.266 4.386 4.120 0.000 0.000 0.275 5 V C -0.151 175.896 176.094 -0.078 0.000 1.022 5 V CA -0.736 61.550 62.300 -0.023 0.000 0.830 5 V CB 1.229 33.039 31.823 -0.022 0.000 1.012 5 V HN 0.596 nan 8.190 nan 0.000 0.452 6 K N 3.236 123.581 120.400 -0.092 0.000 2.207 6 K HA 0.707 5.027 4.320 0.000 0.000 0.255 6 K C 0.150 176.712 176.600 -0.062 0.000 0.941 6 K CA -0.405 55.824 56.287 -0.097 0.000 0.825 6 K CB 1.908 34.346 32.500 -0.104 0.000 1.119 6 K HN 0.802 nan 8.250 nan 0.000 0.430 7 T N 0.080 114.617 114.554 -0.029 0.000 2.922 7 T HA 0.290 4.640 4.350 0.000 0.000 0.281 7 T C 0.821 175.535 174.700 0.024 0.000 1.005 7 T CA -0.770 61.335 62.100 0.009 0.000 0.982 7 T CB 0.699 69.566 68.868 -0.000 0.000 1.158 7 T HN 0.389 nan 8.240 nan 0.000 0.566 8 L N 1.099 122.343 121.223 0.036 0.000 2.554 8 L HA 0.175 4.515 4.340 0.000 0.000 0.226 8 L C 2.470 179.350 176.870 0.018 0.000 1.137 8 L CA 1.235 56.096 54.840 0.035 0.000 0.863 8 L CB -0.550 41.530 42.059 0.035 0.000 0.985 8 L HN 1.034 nan 8.230 nan 0.000 0.451 9 T N -4.283 110.276 114.554 0.008 0.000 3.145 9 T HA 0.419 4.769 4.350 0.000 0.000 0.255 9 T C 1.242 175.939 174.700 -0.005 0.000 1.039 9 T CA 0.199 62.300 62.100 0.001 0.000 0.928 9 T CB 0.154 69.021 68.868 -0.002 0.000 1.029 9 T HN 0.303 nan 8.240 nan 0.000 0.554 10 G N 1.369 110.166 108.800 -0.006 0.000 2.149 10 G HA2 -0.222 3.738 3.960 0.000 0.000 0.235 10 G HA3 -0.222 3.738 3.960 0.000 0.000 0.235 10 G C -0.264 174.620 174.900 -0.026 0.000 1.018 10 G CA 0.137 45.230 45.100 -0.012 0.000 0.728 10 G HN 0.833 nan 8.290 nan 0.000 0.508 11 K N 0.307 120.686 120.400 -0.034 0.000 2.397 11 K HA 0.642 4.962 4.320 0.000 0.000 0.253 11 K C -0.848 175.705 176.600 -0.079 0.000 0.932 11 K CA -0.535 55.720 56.287 -0.053 0.000 0.795 11 K CB 1.407 33.880 32.500 -0.045 0.000 1.159 11 K HN 0.021 nan 8.250 nan 0.000 0.424 12 T N 4.787 119.269 114.554 -0.120 0.000 2.786 12 T HA 0.435 4.785 4.350 0.000 0.000 0.283 12 T C -0.173 174.382 174.700 -0.240 0.000 0.992 12 T CA -0.526 61.460 62.100 -0.190 0.000 0.954 12 T CB 0.443 69.155 68.868 -0.261 0.000 0.934 12 T HN 0.435 nan 8.240 nan 0.000 0.440 13 I N 2.241 122.685 120.570 -0.210 0.000 2.428 13 I HA 0.335 4.505 4.170 0.000 0.000 0.296 13 I C 0.730 176.696 176.117 -0.251 0.000 0.985 13 I CA -0.538 60.651 61.300 -0.185 0.000 1.260 13 I CB 1.584 39.525 38.000 -0.100 0.000 1.389 13 I HN 0.425 nan 8.210 nan 0.000 0.484 14 T N 6.177 120.605 114.554 -0.210 0.000 2.837 14 T HA 0.565 4.915 4.350 0.000 0.000 0.285 14 T C -0.566 174.134 174.700 -0.000 0.000 0.984 14 T CA -0.278 61.761 62.100 -0.102 0.000 1.049 14 T CB 1.005 69.850 68.868 -0.040 0.000 0.947 14 T HN 0.137 nan 8.240 nan 0.000 0.472 15 L N 2.667 123.927 121.223 0.062 0.000 2.323 15 L HA 0.649 4.989 4.340 0.000 0.000 0.265 15 L C -0.449 176.450 176.870 0.048 0.000 1.012 15 L CA -0.676 54.187 54.840 0.038 0.000 0.820 15 L CB 2.176 44.250 42.059 0.026 0.000 1.334 15 L HN 0.485 nan 8.230 nan 0.000 0.427 16 E N 1.444 121.659 120.200 0.026 0.000 2.683 16 E HA 0.452 4.802 4.350 0.000 0.000 0.224 16 E C -0.951 175.655 176.600 0.010 0.000 1.046 16 E CA -0.356 56.057 56.400 0.021 0.000 0.811 16 E CB 0.472 30.183 29.700 0.018 0.000 1.296 16 E HN 0.377 nan 8.360 nan 0.000 0.421 17 V N -0.010 119.908 119.914 0.007 0.000 3.553 17 V HA 0.751 4.871 4.120 0.000 0.000 0.287 17 V C -0.060 176.031 176.094 -0.005 0.000 1.111 17 V CA -0.872 61.426 62.300 -0.002 0.000 0.950 17 V CB 1.516 33.333 31.823 -0.010 0.000 1.243 17 V HN 0.361 nan 8.190 nan 0.000 0.443 18 E N -0.520 119.675 120.200 -0.009 0.000 2.314 18 E HA 0.534 4.884 4.350 0.000 0.000 0.272 18 E C -2.443 174.149 176.600 -0.013 0.000 0.884 18 E CA -2.265 54.130 56.400 -0.009 0.000 0.753 18 E CB 2.301 31.998 29.700 -0.005 0.000 1.213 18 E HN 0.391 nan 8.360 nan 0.000 0.432 19 P HA -0.127 nan 4.420 nan 0.000 0.218 19 P C 0.689 177.983 177.300 -0.009 0.000 1.146 19 P CA 1.045 64.135 63.100 -0.016 0.000 0.813 19 P CB 0.342 32.034 31.700 -0.012 0.000 0.778 20 S N -1.406 114.290 115.700 -0.006 0.000 2.634 20 S HA 0.054 4.524 4.470 0.000 0.000 0.221 20 S C 0.267 174.867 174.600 0.000 0.000 0.952 20 S CA -0.282 57.917 58.200 -0.001 0.000 0.930 20 S CB -0.880 62.320 63.200 -0.001 0.000 0.780 20 S HN -0.061 nan 8.310 nan 0.000 0.498 21 D N 2.593 122.991 120.400 -0.002 0.000 2.225 21 D HA 0.241 4.881 4.640 0.000 0.000 0.248 21 D C 0.607 176.909 176.300 0.002 0.000 1.096 21 D CA 0.150 54.150 54.000 -0.002 0.000 0.863 21 D CB 1.691 42.487 40.800 -0.006 0.000 1.156 21 D HN 0.410 nan 8.370 nan 0.000 0.450 22 T N -0.291 114.268 114.554 0.007 0.000 2.748 22 T HA 0.044 4.394 4.350 0.000 0.000 0.304 22 T C 1.725 176.429 174.700 0.007 0.000 1.041 22 T CA -0.685 61.424 62.100 0.016 0.000 1.033 22 T CB 0.604 69.482 68.868 0.017 0.000 0.995 22 T HN 0.114 nan 8.240 nan 0.000 0.536 23 I N 0.497 121.075 120.570 0.013 0.000 2.454 23 I HA -0.073 4.097 4.170 0.000 0.000 0.254 23 I C 2.495 178.607 176.117 -0.009 0.000 1.156 23 I CA 1.215 62.509 61.300 -0.010 0.000 1.433 23 I CB -1.595 36.394 38.000 -0.017 0.000 1.082 23 I HN 0.921 nan 8.210 nan 0.000 0.432 24 E N 1.250 121.451 120.200 0.002 0.000 2.028 24 E HA -0.236 4.114 4.350 0.000 0.000 0.191 24 E C 1.930 178.529 176.600 -0.002 0.000 0.988 24 E CA 1.495 57.895 56.400 0.001 0.000 0.799 24 E CB -0.100 29.604 29.700 0.006 0.000 0.755 24 E HN 0.535 nan 8.360 nan 0.000 0.447 25 N N -0.429 118.270 118.700 -0.001 0.000 2.192 25 N HA -0.186 4.554 4.740 0.000 0.000 0.188 25 N C 1.808 177.314 175.510 -0.006 0.000 1.013 25 N CA 1.246 54.294 53.050 -0.003 0.000 0.863 25 N CB 0.129 38.615 38.487 -0.002 0.000 0.990 25 N HN 0.032 nan 8.380 nan 0.000 0.430 26 V N 1.110 121.018 119.914 -0.010 0.000 2.283 26 V HA -0.165 3.955 4.120 0.000 0.000 0.243 26 V C 1.732 177.818 176.094 -0.013 0.000 1.039 26 V CA 1.510 63.801 62.300 -0.015 0.000 1.016 26 V CB -0.296 31.512 31.823 -0.025 0.000 0.650 26 V HN 0.240 nan 8.190 nan 0.000 0.449 27 K N 0.216 120.608 120.400 -0.013 0.000 2.574 27 K HA 0.030 4.350 4.320 0.000 0.000 0.193 27 K C 1.890 178.485 176.600 -0.008 0.000 1.035 27 K CA 0.950 57.230 56.287 -0.010 0.000 0.982 27 K CB -0.140 32.354 32.500 -0.010 0.000 0.795 27 K HN 0.513 nan 8.250 nan 0.000 0.491 28 A N 1.305 124.121 122.820 -0.007 0.000 1.920 28 A HA -0.013 4.307 4.320 0.000 0.000 0.209 28 A C 1.722 179.302 177.584 -0.006 0.000 1.229 28 A CA 0.491 52.525 52.037 -0.005 0.000 0.671 28 A CB 0.052 19.050 19.000 -0.004 0.000 0.886 28 A HN 0.069 nan 8.150 nan 0.000 0.461 29 K N 0.152 120.548 120.400 -0.007 0.000 2.103 29 K HA -0.077 4.243 4.320 0.000 0.000 0.207 29 K C 1.676 178.270 176.600 -0.009 0.000 1.048 29 K CA 1.560 57.843 56.287 -0.007 0.000 0.930 29 K CB -0.414 32.083 32.500 -0.005 0.000 0.716 29 K HN 0.516 nan 8.250 nan 0.000 0.444 30 I N 1.083 121.646 120.570 -0.011 0.000 2.361 30 I HA -0.290 3.880 4.170 0.000 0.000 0.251 30 I C 2.772 178.882 176.117 -0.013 0.000 1.133 30 I CA 1.233 62.525 61.300 -0.014 0.000 1.413 30 I CB -0.287 37.705 38.000 -0.014 0.000 1.073 30 I HN 0.328 nan 8.210 nan 0.000 0.424 31 Q N 0.916 120.710 119.800 -0.010 0.000 2.062 31 Q HA -0.188 4.152 4.340 0.000 0.000 0.196 31 Q C 1.424 177.418 176.000 -0.009 0.000 0.967 31 Q CA 1.370 57.168 55.803 -0.009 0.000 0.832 31 Q CB 0.173 28.907 28.738 -0.007 0.000 0.899 31 Q HN 0.384 nan 8.270 nan 0.000 0.442 32 D N 0.238 120.634 120.400 -0.008 0.000 2.350 32 D HA -0.091 4.549 4.640 0.000 0.000 0.216 32 D C 1.278 177.573 176.300 -0.009 0.000 0.968 32 D CA 0.921 54.917 54.000 -0.007 0.000 0.894 32 D CB 0.161 40.958 40.800 -0.006 0.000 0.909 32 D HN 0.222 nan 8.370 nan 0.000 0.520 33 K N -0.284 120.109 120.400 -0.012 0.000 2.350 33 K HA 0.043 4.363 4.320 0.000 0.000 0.196 33 K C 1.245 177.834 176.600 -0.018 0.000 1.084 33 K CA 0.407 56.685 56.287 -0.015 0.000 0.967 33 K CB 0.743 33.232 32.500 -0.018 0.000 0.950 33 K HN -0.203 nan 8.250 nan 0.000 0.512 34 E N -1.506 118.684 120.200 -0.018 0.000 2.421 34 E HA 0.184 4.534 4.350 0.000 0.000 0.209 34 E C 0.914 177.505 176.600 -0.015 0.000 0.871 34 E CA 0.874 57.263 56.400 -0.019 0.000 1.064 34 E CB 1.593 31.280 29.700 -0.023 0.000 1.075 34 E HN 0.398 nan 8.360 nan 0.000 0.513 35 G N 1.549 110.341 108.800 -0.012 0.000 2.238 35 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 35 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 35 G C 0.281 175.176 174.900 -0.008 0.000 0.996 35 G CA 0.002 45.097 45.100 -0.010 0.000 0.632 35 G HN 0.168 nan 8.290 nan 0.000 0.503 36 I N 3.768 124.332 120.570 -0.010 0.000 2.662 36 I HA 0.264 4.434 4.170 0.000 0.000 0.285 36 I C -1.757 174.356 176.117 -0.006 0.000 1.161 36 I CA -1.253 60.042 61.300 -0.008 0.000 1.415 36 I CB 0.535 38.530 38.000 -0.009 0.000 1.385 36 I HN -0.058 nan 8.210 nan 0.000 0.552 37 P HA 0.129 nan 4.420 nan 0.000 0.276 37 P C -2.053 175.245 177.300 -0.003 0.000 1.230 37 P CA -1.383 61.715 63.100 -0.004 0.000 0.776 37 P CB 0.286 31.984 31.700 -0.003 0.000 0.888 38 P HA -0.243 nan 4.420 nan 0.000 0.217 38 P C 0.757 178.056 177.300 -0.002 0.000 1.151 38 P CA 1.629 64.727 63.100 -0.003 0.000 0.849 38 P CB -0.084 31.615 31.700 -0.002 0.000 0.787 39 D N -0.816 119.584 120.400 -0.001 0.000 2.149 39 D HA -0.169 4.471 4.640 0.000 0.000 0.198 39 D C 1.958 178.258 176.300 0.000 0.000 0.990 39 D CA 1.124 55.124 54.000 0.000 0.000 0.839 39 D CB -0.697 40.103 40.800 0.001 0.000 0.948 39 D HN 0.357 nan 8.370 nan 0.000 0.460 40 Q N -0.081 119.718 119.800 -0.000 0.000 2.369 40 Q HA -0.011 4.329 4.340 0.000 0.000 0.206 40 Q C 0.301 176.301 176.000 0.000 0.000 0.963 40 Q CA 0.436 56.239 55.803 -0.000 0.000 0.894 40 Q CB 0.073 28.811 28.738 -0.001 0.000 0.965 40 Q HN 0.427 nan 8.270 nan 0.000 0.475 41 Q N 1.069 120.869 119.800 -0.001 0.000 2.295 41 Q HA 0.284 4.624 4.340 0.000 0.000 0.259 41 Q C -0.535 175.465 176.000 -0.000 0.000 0.976 41 Q CA 0.120 55.923 55.803 -0.000 0.000 0.923 41 Q CB 0.961 29.697 28.738 -0.003 0.000 1.185 41 Q HN 0.010 nan 8.270 nan 0.000 0.410 42 R N 3.365 123.867 120.500 0.003 0.000 2.407 42 R HA 0.326 4.666 4.340 0.000 0.000 0.298 42 R C -0.977 175.328 176.300 0.008 0.000 1.166 42 R CA -0.363 55.738 56.100 0.002 0.000 1.006 42 R CB 0.755 31.057 30.300 0.003 0.000 1.145 42 R HN 0.550 nan 8.270 nan 0.000 0.538 43 L N 3.909 125.131 121.223 -0.001 0.000 2.417 43 L HA 0.369 4.709 4.340 0.000 0.000 0.268 43 L C 0.062 176.943 176.870 0.018 0.000 1.158 43 L CA -0.246 54.601 54.840 0.012 0.000 0.819 43 L CB 0.688 42.737 42.059 -0.016 0.000 1.112 43 L HN 0.353 nan 8.230 nan 0.000 0.458 44 I N 2.908 123.527 120.570 0.082 0.000 2.478 44 I HA 0.330 4.500 4.170 0.000 0.000 0.287 44 I C -0.936 175.309 176.117 0.213 0.000 1.042 44 I CA -0.270 61.078 61.300 0.081 0.000 1.067 44 I CB 1.634 39.643 38.000 0.015 0.000 1.233 44 I HN 0.343 nan 8.210 nan 0.000 0.431 45 F N 5.459 125.395 119.950 -0.023 0.000 2.547 45 F HA 0.672 5.199 4.527 0.000 0.000 0.316 45 F C 0.868 176.691 175.800 0.038 0.000 1.121 45 F CA -0.271 57.747 58.000 0.030 0.000 0.911 45 F CB 1.894 40.884 39.000 -0.016 0.000 1.179 45 F HN 0.706 nan 8.300 nan 0.000 0.443 46 A N 3.706 126.095 122.820 -0.719 0.000 2.774 46 A HA 0.068 4.388 4.320 0.000 0.000 0.290 46 A C 1.482 178.943 177.584 -0.204 0.000 1.484 46 A CA 1.597 53.326 52.037 -0.513 0.000 0.863 46 A CB -2.291 16.367 19.000 -0.569 0.000 0.989 46 A HN 2.699 nan 8.150 nan 0.000 0.554 47 G N -2.285 106.419 108.800 -0.160 0.000 2.182 47 G HA2 -0.203 3.757 3.960 0.000 0.000 0.248 47 G HA3 -0.203 3.757 3.960 0.000 0.000 0.248 47 G C -0.171 174.711 174.900 -0.030 0.000 1.042 47 G CA 1.022 46.062 45.100 -0.101 0.000 0.775 47 G HN 1.213 nan 8.290 nan 0.000 0.501 48 K N -0.172 120.234 120.400 0.010 0.000 2.482 48 K HA 0.318 4.638 4.320 0.000 0.000 0.251 48 K C 0.157 176.765 176.600 0.013 0.000 0.936 48 K CA -0.726 55.598 56.287 0.062 0.000 0.791 48 K CB 1.378 33.993 32.500 0.192 0.000 1.213 48 K HN 0.243 nan 8.250 nan 0.000 0.428 49 Q N 3.539 123.347 119.800 0.014 0.000 2.262 49 Q HA 0.106 4.446 4.340 0.000 0.000 0.272 49 Q C -0.229 175.725 176.000 -0.077 0.000 1.076 49 Q CA 0.157 55.947 55.803 -0.021 0.000 0.905 49 Q CB 0.405 29.146 28.738 0.006 0.000 1.182 49 Q HN 0.330 nan 8.270 nan 0.000 0.390 50 L N 2.435 123.534 121.223 -0.207 0.000 2.410 50 L HA 0.134 4.474 4.340 0.000 0.000 0.273 50 L C 0.700 177.512 176.870 -0.096 0.000 1.152 50 L CA 0.142 54.748 54.840 -0.390 0.000 0.855 50 L CB 0.083 41.880 42.059 -0.436 0.000 1.129 50 L HN 0.575 nan 8.230 nan 0.000 0.463 51 E N 1.743 121.975 120.200 0.054 0.000 2.289 51 E HA -0.017 4.333 4.350 0.000 0.000 0.278 51 E C 0.090 176.728 176.600 0.064 0.000 1.032 51 E CA -0.626 55.832 56.400 0.097 0.000 0.854 51 E CB 1.056 30.855 29.700 0.166 0.000 1.046 51 E HN 0.506 nan 8.360 nan 0.000 0.409 52 D N 3.066 123.487 120.400 0.035 0.000 2.315 52 D HA -0.143 4.497 4.640 0.000 0.000 0.211 52 D C 1.381 177.700 176.300 0.032 0.000 0.977 52 D CA 1.285 55.299 54.000 0.022 0.000 0.894 52 D CB 0.073 40.883 40.800 0.016 0.000 0.910 52 D HN 0.650 nan 8.370 nan 0.000 0.490 53 G N -0.378 108.452 108.800 0.050 0.000 2.486 53 G HA2 -0.067 3.893 3.960 0.000 0.000 0.210 53 G HA3 -0.067 3.893 3.960 0.000 0.000 0.210 53 G C 0.599 175.537 174.900 0.063 0.000 1.168 53 G CA -0.376 44.753 45.100 0.047 0.000 0.820 53 G HN 0.156 nan 8.290 nan 0.000 0.544 54 R N 1.845 122.408 120.500 0.106 0.000 2.537 54 R HA 0.215 4.555 4.340 0.000 0.000 0.281 54 R C 0.944 177.314 176.300 0.117 0.000 0.988 54 R CA 0.416 56.594 56.100 0.130 0.000 1.077 54 R CB 0.126 30.574 30.300 0.247 0.000 0.932 54 R HN 0.397 nan 8.270 nan 0.000 0.409 55 T N -0.093 114.505 114.554 0.074 0.000 2.680 55 T HA 0.038 4.388 4.350 0.000 0.000 0.314 55 T C 1.743 176.488 174.700 0.074 0.000 1.045 55 T CA -0.572 61.558 62.100 0.050 0.000 1.025 55 T CB 0.543 69.425 68.868 0.024 0.000 1.000 55 T HN 0.499 nan 8.240 nan 0.000 0.535 56 L N 0.794 122.033 121.223 0.026 0.000 2.012 56 L HA -0.140 4.200 4.340 0.000 0.000 0.210 56 L C 3.266 180.146 176.870 0.017 0.000 1.073 56 L CA 1.649 56.487 54.840 -0.003 0.000 0.748 56 L CB -1.188 40.837 42.059 -0.057 0.000 0.891 56 L HN 0.791 nan 8.230 nan 0.000 0.431 57 S N 0.259 115.963 115.700 0.008 0.000 2.390 57 S HA -0.293 4.177 4.470 0.000 0.000 0.234 57 S C 1.456 176.060 174.600 0.007 0.000 1.063 57 S CA 2.099 60.302 58.200 0.004 0.000 1.108 57 S CB -0.576 62.624 63.200 -0.000 0.000 0.975 57 S HN 0.494 nan 8.310 nan 0.000 0.442 58 D N 0.313 120.716 120.400 0.005 0.000 2.103 58 D HA -0.120 4.520 4.640 0.000 0.000 0.190 58 D C 1.208 177.439 176.300 -0.115 0.000 0.997 58 D CA 1.358 55.309 54.000 -0.082 0.000 0.833 58 D CB -0.467 40.245 40.800 -0.146 0.000 0.961 58 D HN 0.541 nan 8.370 nan 0.000 0.447 59 Y N 0.199 120.505 120.300 0.008 0.000 2.473 59 Y HA 0.039 4.589 4.550 0.000 0.000 0.329 59 Y C 0.338 176.281 175.900 0.071 0.000 1.207 59 Y CA -0.062 58.076 58.100 0.064 0.000 1.266 59 Y CB -1.100 37.394 38.460 0.058 0.000 1.091 59 Y HN -0.052 nan 8.280 nan 0.000 0.501 60 N N 1.137 119.905 118.700 0.113 0.000 2.686 60 N HA -0.201 4.539 4.740 0.000 0.000 0.261 60 N C -1.085 174.450 175.510 0.043 0.000 1.001 60 N CA 0.102 53.207 53.050 0.092 0.000 0.764 60 N CB -0.810 37.757 38.487 0.133 0.000 0.898 60 N HN 0.198 nan 8.380 nan 0.000 0.544 61 I N 1.576 122.069 120.570 -0.128 0.000 2.311 61 I HA 0.065 4.235 4.170 0.000 0.000 0.297 61 I C 0.812 176.863 176.117 -0.111 0.000 1.131 61 I CA -0.020 61.096 61.300 -0.307 0.000 1.289 61 I CB 0.232 37.997 38.000 -0.392 0.000 1.446 61 I HN 0.342 nan 8.210 nan 0.000 0.524 62 Q N 5.419 125.204 119.800 -0.025 0.000 2.354 62 Q HA 0.124 4.464 4.340 0.000 0.000 0.244 62 Q C 0.341 176.330 176.000 -0.018 0.000 0.969 62 Q CA -0.513 55.290 55.803 0.000 0.000 0.885 62 Q CB 1.147 29.908 28.738 0.038 0.000 1.241 62 Q HN 0.525 nan 8.270 nan 0.000 0.461 63 K N 1.041 121.429 120.400 -0.021 0.000 2.473 63 K HA -0.137 4.183 4.320 0.000 0.000 0.277 63 K C 0.350 176.924 176.600 -0.045 0.000 1.052 63 K CA 0.638 56.906 56.287 -0.031 0.000 1.114 63 K CB 0.491 32.974 32.500 -0.029 0.000 0.869 63 K HN 0.821 nan 8.250 nan 0.000 0.481 64 E N 1.301 121.465 120.200 -0.059 0.000 4.304 64 E HA -0.165 4.185 4.350 0.000 0.000 0.400 64 E C -1.027 175.538 176.600 -0.058 0.000 0.572 64 E CA 0.538 56.867 56.400 -0.118 0.000 1.465 64 E CB -1.101 28.502 29.700 -0.162 0.000 1.881 64 E HN 0.748 nan 8.360 nan 0.000 0.353 65 S N 1.510 117.216 115.700 0.008 0.000 2.596 65 S HA 0.055 4.525 4.470 0.000 0.000 0.298 65 S C 0.021 174.702 174.600 0.135 0.000 1.255 65 S CA 1.083 59.346 58.200 0.105 0.000 1.083 65 S CB 1.059 64.325 63.200 0.111 0.000 0.837 65 S HN 0.320 nan 8.310 nan 0.000 0.499 66 T N 4.747 119.398 114.554 0.162 0.000 2.780 66 T HA 0.511 4.861 4.350 0.000 0.000 0.294 66 T C -0.530 174.250 174.700 0.134 0.000 0.949 66 T CA -0.743 61.439 62.100 0.138 0.000 1.074 66 T CB -0.491 68.434 68.868 0.096 0.000 0.910 66 T HN 0.421 nan 8.240 nan 0.000 0.501 67 L N 3.289 124.561 121.223 0.081 0.000 2.354 67 L HA 0.714 5.054 4.340 0.000 0.000 0.264 67 L C -0.829 176.029 176.870 -0.019 0.000 1.008 67 L CA -1.216 53.711 54.840 0.144 0.000 0.819 67 L CB 1.181 43.386 42.059 0.243 0.000 1.339 67 L HN 0.474 nan 8.230 nan 0.000 0.420 68 H N 2.039 121.159 119.070 0.083 0.000 2.562 68 H HA 0.597 5.153 4.556 0.000 0.000 0.314 68 H C -0.741 174.602 175.328 0.024 0.000 1.079 68 H CA -0.503 55.571 56.048 0.042 0.000 1.349 68 H CB 1.453 31.233 29.762 0.029 0.000 1.432 68 H HN 0.555 nan 8.280 nan 0.000 0.479 69 L N 5.079 126.360 121.223 0.098 0.000 2.272 69 L HA 0.296 4.636 4.340 0.000 0.000 0.284 69 L C -0.995 175.906 176.870 0.051 0.000 1.045 69 L CA -0.515 54.358 54.840 0.054 0.000 0.842 69 L CB 0.292 42.362 42.059 0.018 0.000 1.224 69 L HN 0.432 nan 8.230 nan 0.000 0.430 70 V N 6.724 126.667 119.914 0.048 0.000 2.406 70 V HA 0.302 4.422 4.120 0.000 0.000 0.272 70 V C 0.380 176.484 176.094 0.017 0.000 1.043 70 V CA -0.430 61.889 62.300 0.031 0.000 0.915 70 V CB 1.191 33.029 31.823 0.025 0.000 0.988 70 V HN 0.566 nan 8.190 nan 0.000 0.466 71 L N 6.919 128.150 121.223 0.012 0.000 2.312 71 L HA 0.647 4.987 4.340 0.000 0.000 0.281 71 L C 0.342 177.215 176.870 0.005 0.000 1.070 71 L CA -0.446 54.398 54.840 0.006 0.000 0.805 71 L CB 0.948 43.009 42.059 0.003 0.000 1.174 71 L HN 0.707 nan 8.230 nan 0.000 0.434 72 R N 3.510 124.012 120.500 0.003 0.000 2.451 72 R HA 0.769 5.109 4.340 0.000 0.000 0.307 72 R C -1.540 174.761 176.300 0.001 0.000 0.965 72 R CA -0.818 55.283 56.100 0.002 0.000 0.865 72 R CB 1.636 31.938 30.300 0.003 0.000 1.174 72 R HN 0.395 nan 8.270 nan 0.000 0.455 73 L N 2.260 123.484 121.223 0.001 0.000 2.676 73 L HA 0.414 4.754 4.340 0.000 0.000 0.262 73 L C -1.100 175.770 176.870 0.000 0.000 0.965 73 L CA -0.407 54.434 54.840 0.000 0.000 0.920 73 L CB 1.846 43.905 42.059 -0.000 0.000 1.260 73 L HN 0.693 nan 8.230 nan 0.000 0.422 74 R N 2.223 122.723 120.500 0.000 0.000 2.532 74 R HA 0.900 5.240 4.340 0.000 0.000 0.272 74 R C -0.076 176.224 176.300 0.000 0.000 1.032 74 R CA -0.220 55.881 56.100 0.000 0.000 1.089 74 R CB 1.702 32.003 30.300 0.001 0.000 1.098 74 R HN 0.833 nan 8.270 nan 0.000 0.526 75 G N 0.000 108.800 108.800 0.000 0.000 5.446 75 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 75 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925