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 3lja_1_D DATA FIRST_RESID 24 DATA SEQUENCE KKRRKTRKES YAIYVYKVLK QVHPDTGISS KAMSIMNSFV NDVFERIAGE DATA SEQUENCE ASRLAHYNKR STITSREIQT AVRLLLPGEL AKHAVSEGTK AVTKYTSAK 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.596 176.600 -0.007 0.000 0.988 24 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 24 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 25 K N 1.803 122.199 120.400 -0.007 0.000 2.336 25 K HA 0.222 4.542 4.320 0.001 0.000 0.290 25 K C -0.012 176.584 176.600 -0.007 0.000 1.067 25 K CA -0.281 56.002 56.287 -0.006 0.000 0.962 25 K CB 0.565 33.062 32.500 -0.006 0.000 1.008 25 K HN 0.374 nan 8.250 nan 0.000 0.467 26 R N 2.562 123.058 120.500 -0.006 0.000 2.727 26 R HA -0.302 4.039 4.340 0.001 0.000 0.224 26 R C -0.728 175.568 176.300 -0.007 0.000 0.789 26 R CA 0.157 56.253 56.100 -0.006 0.000 0.532 26 R CB -0.953 29.344 30.300 -0.005 0.000 1.130 26 R HN 0.577 nan 8.270 nan 0.000 0.511 27 R N 1.344 121.839 120.500 -0.007 0.000 4.211 27 R HA -0.248 4.093 4.340 0.001 0.000 0.105 27 R C -0.450 175.844 176.300 -0.009 0.000 0.348 27 R CA 1.602 57.697 56.100 -0.009 0.000 0.774 27 R CB 0.041 30.336 30.300 -0.009 0.000 1.120 27 R HN 0.380 nan 8.270 nan 0.000 0.212 28 K N 4.346 124.741 120.400 -0.010 0.000 2.436 28 K HA -0.015 4.306 4.320 0.001 0.000 0.282 28 K C -0.400 176.192 176.600 -0.012 0.000 1.044 28 K CA 0.633 56.914 56.287 -0.010 0.000 1.028 28 K CB 0.326 32.820 32.500 -0.010 0.000 0.919 28 K HN 0.731 nan 8.250 nan 0.000 0.474 29 T N 2.850 117.397 114.554 -0.012 0.000 2.908 29 T HA 0.047 4.398 4.350 0.001 0.000 0.301 29 T C 0.146 174.836 174.700 -0.017 0.000 1.019 29 T CA -0.574 61.518 62.100 -0.014 0.000 1.152 29 T CB 0.167 69.027 68.868 -0.013 0.000 0.966 29 T HN 0.661 nan 8.240 nan 0.000 0.540 30 R N 1.136 121.624 120.500 -0.020 0.000 2.570 30 R HA 0.383 4.724 4.340 0.001 0.000 0.277 30 R C -0.224 176.059 176.300 -0.029 0.000 1.039 30 R CA -0.734 55.351 56.100 -0.024 0.000 1.065 30 R CB 0.197 30.482 30.300 -0.025 0.000 0.964 30 R HN 0.386 nan 8.270 nan 0.000 0.428 31 K N 2.814 123.196 120.400 -0.030 0.000 2.367 31 K HA 0.108 4.429 4.320 0.001 0.000 0.263 31 K C -1.049 175.524 176.600 -0.044 0.000 1.000 31 K CA -0.732 55.535 56.287 -0.034 0.000 0.891 31 K CB 0.922 33.408 32.500 -0.024 0.000 1.117 31 K HN 0.815 nan 8.250 nan 0.000 0.443 32 E N 1.831 121.993 120.200 -0.063 0.000 2.301 32 E HA 0.499 4.850 4.350 0.001 0.000 0.275 32 E C -0.483 176.049 176.600 -0.113 0.000 1.030 32 E CA -0.778 55.568 56.400 -0.091 0.000 0.852 32 E CB 1.233 30.861 29.700 -0.120 0.000 1.060 32 E HN 0.463 nan 8.360 nan 0.000 0.401 33 S N 2.020 117.654 115.700 -0.110 0.000 2.685 33 S HA 0.275 4.746 4.470 0.001 0.000 0.282 33 S C -0.501 174.046 174.600 -0.088 0.000 1.159 33 S CA -0.854 57.291 58.200 -0.091 0.000 0.833 33 S CB 0.389 63.603 63.200 0.023 0.000 1.151 33 S HN 0.582 nan 8.310 nan 0.000 0.485 34 Y N 0.750 121.133 120.300 0.138 0.000 2.461 34 Y HA 0.381 4.932 4.550 0.002 0.000 0.277 34 Y C 2.396 178.430 175.900 0.224 0.000 1.182 34 Y CA 0.186 58.447 58.100 0.267 0.000 1.276 34 Y CB -0.556 38.011 38.460 0.178 0.000 1.087 34 Y HN 0.835 nan 8.280 nan 0.000 0.519 35 A N 1.449 124.397 122.820 0.214 0.000 1.884 35 A HA -0.277 4.043 4.320 0.001 0.000 0.219 35 A C 2.194 179.830 177.584 0.086 0.000 1.197 35 A CA 2.452 54.569 52.037 0.133 0.000 0.637 35 A CB -1.139 17.895 19.000 0.056 0.000 0.827 35 A HN 0.665 nan 8.150 nan 0.000 0.450 36 I N -3.849 116.664 120.570 -0.096 0.000 2.361 36 I HA -0.245 3.925 4.170 0.001 0.000 0.251 36 I C 2.323 178.356 176.117 -0.140 0.000 1.133 36 I CA 1.751 62.933 61.300 -0.196 0.000 1.413 36 I CB -0.651 37.117 38.000 -0.388 0.000 1.073 36 I HN 0.387 nan 8.210 nan 0.000 0.424 37 Y N 1.464 121.858 120.300 0.156 0.000 2.133 37 Y HA -0.114 4.436 4.550 0.000 0.000 0.287 37 Y C 2.813 178.808 175.900 0.159 0.000 1.134 37 Y CA 1.394 59.590 58.100 0.160 0.000 1.133 37 Y CB -0.801 37.775 38.460 0.193 0.000 0.987 37 Y HN -0.065 nan 8.280 nan 0.000 0.502 38 V N -0.513 119.593 119.914 0.320 0.000 2.287 38 V HA -0.357 3.764 4.120 0.001 0.000 0.248 38 V C 2.011 178.212 176.094 0.179 0.000 1.053 38 V CA 2.108 64.542 62.300 0.223 0.000 1.027 38 V CB -0.896 31.055 31.823 0.213 0.000 0.646 38 V HN 0.457 nan 8.190 nan 0.000 0.447 39 Y N 0.964 121.307 120.300 0.072 0.000 2.165 39 Y HA -0.289 4.261 4.550 0.001 0.000 0.286 39 Y C 2.519 178.444 175.900 0.042 0.000 1.155 39 Y CA 2.056 60.180 58.100 0.041 0.000 1.164 39 Y CB -0.166 38.298 38.460 0.007 0.000 0.978 39 Y HN 0.185 nan 8.280 nan 0.000 0.513 40 K N -0.886 119.598 120.400 0.141 0.000 2.026 40 K HA -0.164 4.157 4.320 0.001 0.000 0.208 40 K C 1.952 178.553 176.600 0.002 0.000 1.048 40 K CA 1.758 58.090 56.287 0.075 0.000 0.929 40 K CB -0.420 32.160 32.500 0.133 0.000 0.713 40 K HN 0.168 nan 8.250 nan 0.000 0.439 41 V N 1.466 121.402 119.914 0.036 0.000 2.427 41 V HA -0.214 3.907 4.120 0.001 0.000 0.248 41 V C 2.124 178.194 176.094 -0.041 0.000 1.051 41 V CA 1.276 63.585 62.300 0.016 0.000 1.048 41 V CB -0.372 31.483 31.823 0.054 0.000 0.666 41 V HN 0.266 nan 8.190 nan 0.000 0.456 42 L N 0.527 121.705 121.223 -0.075 0.000 1.989 42 L HA -0.168 4.173 4.340 0.001 0.000 0.211 42 L C 2.433 179.213 176.870 -0.150 0.000 1.071 42 L CA 2.010 56.784 54.840 -0.111 0.000 0.749 42 L CB -0.777 41.183 42.059 -0.165 0.000 0.890 42 L HN 0.161 nan 8.230 nan 0.000 0.431 43 K N -0.390 119.862 120.400 -0.247 0.000 2.280 43 K HA -0.165 4.155 4.320 0.001 0.000 0.202 43 K C 2.022 178.564 176.600 -0.098 0.000 1.047 43 K CA 1.386 57.559 56.287 -0.190 0.000 0.942 43 K CB -0.268 32.106 32.500 -0.210 0.000 0.739 43 K HN 0.623 nan 8.250 nan 0.000 0.457 44 Q N 0.385 120.135 119.800 -0.084 0.000 2.123 44 Q HA -0.086 4.255 4.340 0.001 0.000 0.199 44 Q C 2.188 178.125 176.000 -0.105 0.000 0.966 44 Q CA 1.562 57.324 55.803 -0.068 0.000 0.845 44 Q CB -0.005 28.705 28.738 -0.047 0.000 0.907 44 Q HN 0.296 nan 8.270 nan 0.000 0.439 45 V N -3.382 116.444 119.914 -0.147 0.000 2.992 45 V HA 0.074 4.195 4.120 0.001 0.000 0.250 45 V C 0.471 176.267 176.094 -0.497 0.000 1.090 45 V CA 0.687 62.808 62.300 -0.299 0.000 1.101 45 V CB 0.178 31.817 31.823 -0.305 0.000 0.743 45 V HN 0.233 nan 8.190 nan 0.000 0.468 46 H N 0.492 119.527 119.070 -0.059 0.000 2.651 46 H HA 0.379 4.935 4.556 0.001 0.000 0.252 46 H C -2.476 172.812 175.328 -0.067 0.000 1.365 46 H CA -1.559 54.456 56.048 -0.055 0.000 1.539 46 H CB 1.588 31.318 29.762 -0.052 0.000 1.621 46 H HN 0.252 nan 8.280 nan 0.000 0.526 47 P HA -0.078 nan 4.420 nan 0.000 0.222 47 P C 0.607 177.911 177.300 0.007 0.000 1.147 47 P CA 1.133 64.233 63.100 -0.000 0.000 0.790 47 P CB 0.548 32.248 31.700 -0.001 0.000 0.780 48 D N -1.876 118.541 120.400 0.028 0.000 2.462 48 D HA 0.100 4.741 4.640 0.001 0.000 0.221 48 D C -0.057 176.246 176.300 0.005 0.000 1.173 48 D CA 0.389 54.399 54.000 0.015 0.000 0.831 48 D CB 0.167 40.976 40.800 0.015 0.000 1.001 48 D HN 0.082 nan 8.370 nan 0.000 0.499 49 T N -0.047 114.507 114.554 0.000 0.000 2.823 49 T HA 0.604 4.955 4.350 0.001 0.000 0.279 49 T C 0.601 175.295 174.700 -0.011 0.000 0.998 49 T CA -0.689 61.399 62.100 -0.021 0.000 0.994 49 T CB 2.299 71.134 68.868 -0.054 0.000 0.960 49 T HN 0.007 nan 8.240 nan 0.000 0.448 50 G N 1.101 109.908 108.800 0.012 0.000 2.557 50 G HA2 0.763 4.724 3.960 0.001 0.000 0.302 50 G HA3 0.763 4.724 3.960 0.001 0.000 0.302 50 G C -1.148 173.782 174.900 0.050 0.000 1.311 50 G CA -0.631 44.504 45.100 0.058 0.000 1.030 50 G HN 0.784 nan 8.290 nan 0.000 0.509 51 I N -0.158 120.468 120.570 0.094 0.000 2.607 51 I HA 0.377 4.547 4.170 0.001 0.000 0.290 51 I C 0.363 176.524 176.117 0.073 0.000 1.129 51 I CA -0.748 60.596 61.300 0.075 0.000 1.042 51 I CB 2.101 40.156 38.000 0.092 0.000 1.242 51 I HN 0.684 nan 8.210 nan 0.000 0.421 52 S N 3.771 119.499 115.700 0.046 0.000 2.593 52 S HA 0.134 4.605 4.470 0.001 0.000 0.269 52 S C 1.161 175.786 174.600 0.041 0.000 1.334 52 S CA 0.158 58.380 58.200 0.036 0.000 1.015 52 S CB 1.519 64.733 63.200 0.023 0.000 0.912 52 S HN 0.781 nan 8.310 nan 0.000 0.541 53 S N 1.644 117.363 115.700 0.032 0.000 2.436 53 S HA -0.017 4.454 4.470 0.001 0.000 0.228 53 S C 1.541 176.161 174.600 0.033 0.000 1.014 53 S CA 0.421 58.640 58.200 0.032 0.000 0.950 53 S CB -0.492 62.719 63.200 0.019 0.000 0.784 53 S HN 0.774 nan 8.310 nan 0.000 0.504 54 K N 1.586 122.002 120.400 0.027 0.000 2.057 54 K HA 0.089 4.410 4.320 0.001 0.000 0.207 54 K C 2.505 179.125 176.600 0.033 0.000 1.049 54 K CA 1.204 57.508 56.287 0.027 0.000 0.931 54 K CB -0.551 31.961 32.500 0.020 0.000 0.714 54 K HN 0.485 nan 8.250 nan 0.000 0.440 55 A N 0.937 123.777 122.820 0.032 0.000 1.908 55 A HA -0.216 4.105 4.320 0.001 0.000 0.218 55 A C 2.089 179.704 177.584 0.052 0.000 1.181 55 A CA 1.708 53.765 52.037 0.034 0.000 0.627 55 A CB -0.430 18.587 19.000 0.028 0.000 0.818 55 A HN 0.283 nan 8.150 nan 0.000 0.445 56 M N -0.348 119.291 119.600 0.065 0.000 2.229 56 M HA -0.031 4.449 4.480 0.001 0.000 0.264 56 M C 2.179 178.532 176.300 0.089 0.000 1.063 56 M CA 1.903 57.256 55.300 0.087 0.000 1.114 56 M CB -0.582 32.072 32.600 0.090 0.000 1.387 56 M HN 0.354 nan 8.290 nan 0.000 0.420 57 S N 0.049 115.791 115.700 0.070 0.000 2.368 57 S HA -0.075 4.395 4.470 0.001 0.000 0.224 57 S C 1.851 176.501 174.600 0.082 0.000 1.029 57 S CA 1.320 59.562 58.200 0.071 0.000 0.988 57 S CB -0.342 62.889 63.200 0.051 0.000 0.838 57 S HN 0.539 nan 8.310 nan 0.000 0.462 58 I N 1.763 122.376 120.570 0.072 0.000 2.163 58 I HA -0.162 4.009 4.170 0.001 0.000 0.243 58 I C 2.400 178.591 176.117 0.124 0.000 1.085 58 I CA 1.340 62.688 61.300 0.079 0.000 1.347 58 I CB -1.229 36.797 38.000 0.044 0.000 1.044 58 I HN 0.390 nan 8.210 nan 0.000 0.408 59 M N 0.337 120.009 119.600 0.121 0.000 2.159 59 M HA -0.210 4.270 4.480 0.001 0.000 0.263 59 M C 2.025 178.452 176.300 0.212 0.000 1.063 59 M CA 1.542 56.948 55.300 0.177 0.000 1.110 59 M CB -1.755 30.931 32.600 0.143 0.000 1.374 59 M HN 0.299 nan 8.290 nan 0.000 0.411 60 N N 0.312 119.117 118.700 0.174 0.000 2.106 60 N HA -0.086 4.655 4.740 0.001 0.000 0.188 60 N C 1.588 177.190 175.510 0.154 0.000 1.029 60 N CA 1.796 54.959 53.050 0.188 0.000 0.848 60 N CB -0.018 38.574 38.487 0.175 0.000 1.007 60 N HN 0.192 nan 8.380 nan 0.000 0.423 61 S N -0.279 115.503 115.700 0.137 0.000 2.370 61 S HA -0.121 4.349 4.470 0.001 0.000 0.226 61 S C 1.626 176.304 174.600 0.130 0.000 1.033 61 S CA 0.948 59.218 58.200 0.117 0.000 1.011 61 S CB -0.578 62.689 63.200 0.111 0.000 0.852 61 S HN 0.484 nan 8.310 nan 0.000 0.457 62 F N 2.670 122.631 119.950 0.018 0.000 2.095 62 F HA -0.128 4.400 4.527 0.002 0.000 0.298 62 F C 2.087 177.872 175.800 -0.025 0.000 1.104 62 F CA 1.038 59.040 58.000 0.002 0.000 1.232 62 F CB -0.628 38.373 39.000 0.001 0.000 0.987 62 F HN -0.019 nan 8.300 nan 0.000 0.475 63 V N 1.048 120.830 119.914 -0.219 0.000 2.358 63 V HA -0.289 3.832 4.120 0.001 0.000 0.246 63 V C 2.268 178.165 176.094 -0.328 0.000 1.047 63 V CA 2.039 64.065 62.300 -0.457 0.000 1.035 63 V CB -0.867 30.592 31.823 -0.606 0.000 0.658 63 V HN 0.379 nan 8.190 nan 0.000 0.452 64 N N 0.298 118.921 118.700 -0.128 0.000 2.120 64 N HA -0.184 4.557 4.740 0.001 0.000 0.188 64 N C 1.701 177.217 175.510 0.010 0.000 1.024 64 N CA 1.755 54.798 53.050 -0.012 0.000 0.852 64 N CB -0.422 38.094 38.487 0.047 0.000 1.003 64 N HN 0.518 nan 8.380 nan 0.000 0.424 65 D N 0.968 121.349 120.400 -0.032 0.000 2.106 65 D HA -0.110 4.530 4.640 0.001 0.000 0.191 65 D C 1.894 178.153 176.300 -0.068 0.000 0.997 65 D CA 0.815 54.800 54.000 -0.025 0.000 0.834 65 D CB -0.072 40.727 40.800 -0.002 0.000 0.956 65 D HN -0.049 nan 8.370 nan 0.000 0.448 66 V N 0.208 119.992 119.914 -0.216 0.000 2.515 66 V HA -0.148 3.973 4.120 0.001 0.000 0.250 66 V C 2.176 178.204 176.094 -0.111 0.000 1.058 66 V CA 1.493 63.656 62.300 -0.229 0.000 1.064 66 V CB -0.707 30.832 31.823 -0.473 0.000 0.675 66 V HN 0.253 nan 8.190 nan 0.000 0.461 67 F N 1.456 121.283 119.950 -0.205 0.000 2.102 67 F HA -0.207 4.321 4.527 0.000 0.000 0.298 67 F C 2.377 178.127 175.800 -0.083 0.000 1.105 67 F CA 2.167 60.087 58.000 -0.132 0.000 1.239 67 F CB -0.020 38.919 39.000 -0.101 0.000 0.991 67 F HN 0.164 nan 8.300 nan 0.000 0.474 68 E N -0.095 120.263 120.200 0.264 0.000 2.150 68 E HA -0.166 4.185 4.350 0.001 0.000 0.193 68 E C 2.256 178.853 176.600 -0.005 0.000 0.985 68 E CA 0.951 57.447 56.400 0.160 0.000 0.814 68 E CB -0.112 29.681 29.700 0.154 0.000 0.752 68 E HN 0.416 nan 8.360 nan 0.000 0.466 69 R N 0.183 120.666 120.500 -0.029 0.000 2.090 69 R HA -0.039 4.302 4.340 0.001 0.000 0.228 69 R C 2.291 178.534 176.300 -0.095 0.000 1.110 69 R CA 0.945 57.015 56.100 -0.050 0.000 0.973 69 R CB -0.171 30.105 30.300 -0.040 0.000 0.869 69 R HN 0.217 nan 8.270 nan 0.000 0.440 70 I N 0.354 120.833 120.570 -0.153 0.000 2.233 70 I HA -0.177 3.994 4.170 0.001 0.000 0.243 70 I C 2.551 178.534 176.117 -0.225 0.000 1.093 70 I CA 1.041 62.231 61.300 -0.183 0.000 1.380 70 I CB -0.322 37.550 38.000 -0.213 0.000 1.067 70 I HN 0.125 nan 8.210 nan 0.000 0.413 71 A N 0.814 123.430 122.820 -0.340 0.000 1.972 71 A HA -0.097 4.224 4.320 0.001 0.000 0.219 71 A C 2.380 179.859 177.584 -0.175 0.000 1.169 71 A CA 1.793 53.632 52.037 -0.330 0.000 0.635 71 A CB -1.312 17.380 19.000 -0.513 0.000 0.810 71 A HN 0.471 nan 8.150 nan 0.000 0.446 72 G N -0.533 108.192 108.800 -0.125 0.000 2.404 72 G HA2 -0.166 3.794 3.960 0.001 0.000 0.215 72 G HA3 -0.166 3.794 3.960 0.001 0.000 0.215 72 G C 1.414 176.264 174.900 -0.083 0.000 1.174 72 G CA 0.832 45.888 45.100 -0.072 0.000 0.780 72 G HN 0.491 nan 8.290 nan 0.000 0.537 73 E N 0.929 121.077 120.200 -0.087 0.000 2.077 73 E HA -0.119 4.231 4.350 0.001 0.000 0.193 73 E C 2.959 179.491 176.600 -0.114 0.000 0.989 73 E CA 1.051 57.401 56.400 -0.083 0.000 0.800 73 E CB -0.417 29.245 29.700 -0.062 0.000 0.746 73 E HN 0.361 nan 8.360 nan 0.000 0.452 74 A N 1.157 123.903 122.820 -0.124 0.000 1.877 74 A HA -0.210 4.111 4.320 0.001 0.000 0.216 74 A C 2.424 179.922 177.584 -0.144 0.000 1.186 74 A CA 2.045 54.003 52.037 -0.131 0.000 0.620 74 A CB -0.762 18.151 19.000 -0.145 0.000 0.822 74 A HN 0.263 nan 8.150 nan 0.000 0.443 75 S N -0.730 114.893 115.700 -0.128 0.000 2.359 75 S HA -0.254 4.217 4.470 0.001 0.000 0.223 75 S C 2.218 176.746 174.600 -0.121 0.000 1.039 75 S CA 1.860 59.999 58.200 -0.100 0.000 1.042 75 S CB -0.350 62.827 63.200 -0.037 0.000 0.915 75 S HN 0.600 nan 8.310 nan 0.000 0.439 76 R N 0.166 120.547 120.500 -0.198 0.000 2.083 76 R HA -0.023 4.318 4.340 0.001 0.000 0.237 76 R C 2.452 178.284 176.300 -0.779 0.000 1.137 76 R CA 1.714 57.518 56.100 -0.494 0.000 0.951 76 R CB -0.643 29.381 30.300 -0.460 0.000 0.851 76 R HN 0.415 nan 8.270 nan 0.000 0.434 77 L N 0.053 121.028 121.223 -0.413 0.000 1.991 77 L HA -0.337 4.003 4.340 0.001 0.000 0.221 77 L C 2.618 179.391 176.870 -0.162 0.000 1.079 77 L CA 1.742 56.458 54.840 -0.206 0.000 0.778 77 L CB -0.647 41.354 42.059 -0.097 0.000 0.893 77 L HN 0.345 nan 8.230 nan 0.000 0.437 78 A N -1.057 121.652 122.820 -0.185 0.000 1.884 78 A HA -0.299 4.022 4.320 0.001 0.000 0.219 78 A C 2.111 179.586 177.584 -0.182 0.000 1.197 78 A CA 2.038 53.959 52.037 -0.192 0.000 0.637 78 A CB -1.040 17.796 19.000 -0.273 0.000 0.827 78 A HN 0.517 nan 8.150 nan 0.000 0.450 79 H N -1.579 117.406 119.070 -0.142 0.000 2.267 79 H HA -0.191 4.365 4.556 0.002 0.000 0.297 79 H C 2.115 177.469 175.328 0.043 0.000 1.080 79 H CA 2.040 58.043 56.048 -0.075 0.000 1.278 79 H CB -0.834 28.864 29.762 -0.107 0.000 1.365 79 H HN 0.773 nan 8.280 nan 0.000 0.489 80 Y N 1.034 121.400 120.300 0.109 0.000 2.173 80 Y HA -0.213 4.338 4.550 0.002 0.000 0.282 80 Y C 1.819 177.737 175.900 0.031 0.000 1.192 80 Y CA 0.708 58.840 58.100 0.055 0.000 1.176 80 Y CB -0.089 38.391 38.460 0.032 0.000 0.969 80 Y HN 0.278 nan 8.280 nan 0.000 0.519 81 N N 0.351 119.147 118.700 0.160 0.000 2.276 81 N HA 0.037 4.778 4.740 0.001 0.000 0.212 81 N C -0.412 175.126 175.510 0.047 0.000 1.127 81 N CA 0.126 53.226 53.050 0.083 0.000 0.834 81 N CB 0.371 38.888 38.487 0.050 0.000 1.014 81 N HN 0.128 nan 8.380 nan 0.000 0.491 82 K N 0.929 121.365 120.400 0.060 0.000 3.278 82 K HA -0.185 4.136 4.320 0.001 0.000 0.270 82 K C -0.696 175.900 176.600 -0.007 0.000 0.955 82 K CA 0.680 56.989 56.287 0.037 0.000 0.723 82 K CB -0.888 31.636 32.500 0.041 0.000 1.382 82 K HN 0.222 nan 8.250 nan 0.000 0.461 83 R N -0.176 120.293 120.500 -0.052 0.000 2.562 83 R HA 0.272 4.613 4.340 0.001 0.000 0.298 83 R C 0.724 176.944 176.300 -0.133 0.000 0.961 83 R CA -0.224 55.831 56.100 -0.075 0.000 0.881 83 R CB 1.739 31.996 30.300 -0.071 0.000 1.159 83 R HN 0.283 nan 8.270 nan 0.000 0.450 84 S N -0.485 115.156 115.700 -0.098 0.000 2.556 84 S HA 0.087 4.558 4.470 0.001 0.000 0.216 84 S C 0.363 174.902 174.600 -0.103 0.000 0.970 84 S CA -0.169 57.965 58.200 -0.111 0.000 0.912 84 S CB 0.340 63.504 63.200 -0.059 0.000 0.790 84 S HN 0.442 nan 8.310 nan 0.000 0.504 85 T N 2.481 116.977 114.554 -0.096 0.000 2.841 85 T HA 0.521 4.872 4.350 0.001 0.000 0.285 85 T C -0.533 174.114 174.700 -0.088 0.000 0.991 85 T CA -0.476 61.578 62.100 -0.077 0.000 0.966 85 T CB 1.351 70.188 68.868 -0.051 0.000 0.962 85 T HN 0.218 nan 8.240 nan 0.000 0.438 86 I N 4.363 124.881 120.570 -0.086 0.000 2.291 86 I HA 0.250 4.420 4.170 0.001 0.000 0.292 86 I C 1.269 177.342 176.117 -0.074 0.000 1.064 86 I CA -0.390 60.855 61.300 -0.091 0.000 1.269 86 I CB 0.771 38.709 38.000 -0.102 0.000 1.418 86 I HN 0.713 nan 8.210 nan 0.000 0.485 87 T N 0.903 115.416 114.554 -0.067 0.000 2.893 87 T HA 0.177 4.528 4.350 0.001 0.000 0.279 87 T C 1.288 175.950 174.700 -0.063 0.000 0.991 87 T CA -0.167 61.900 62.100 -0.056 0.000 0.950 87 T CB 1.480 70.323 68.868 -0.041 0.000 1.223 87 T HN 0.542 nan 8.240 nan 0.000 0.585 88 S N -0.676 114.991 115.700 -0.055 0.000 2.447 88 S HA -0.079 4.392 4.470 0.001 0.000 0.233 88 S C 2.017 176.587 174.600 -0.049 0.000 1.006 88 S CA 0.343 58.508 58.200 -0.059 0.000 0.957 88 S CB -0.612 62.557 63.200 -0.051 0.000 0.773 88 S HN 0.695 nan 8.310 nan 0.000 0.507 89 R N 0.794 121.269 120.500 -0.041 0.000 2.075 89 R HA -0.031 4.310 4.340 0.001 0.000 0.232 89 R C 2.215 178.489 176.300 -0.043 0.000 1.126 89 R CA 1.641 57.720 56.100 -0.035 0.000 0.963 89 R CB -0.198 30.086 30.300 -0.027 0.000 0.858 89 R HN 0.409 nan 8.270 nan 0.000 0.435 90 E N 0.278 120.445 120.200 -0.055 0.000 2.077 90 E HA -0.142 4.209 4.350 0.001 0.000 0.193 90 E C 1.795 178.349 176.600 -0.076 0.000 0.989 90 E CA 0.913 57.273 56.400 -0.066 0.000 0.800 90 E CB -0.051 29.599 29.700 -0.083 0.000 0.746 90 E HN 0.232 nan 8.360 nan 0.000 0.452 91 I N 0.751 121.270 120.570 -0.086 0.000 2.286 91 I HA -0.255 3.916 4.170 0.001 0.000 0.248 91 I C 2.413 178.484 176.117 -0.077 0.000 1.115 91 I CA 1.368 62.608 61.300 -0.099 0.000 1.392 91 I CB -1.022 36.912 38.000 -0.111 0.000 1.065 91 I HN 0.272 nan 8.210 nan 0.000 0.418 92 Q N 0.683 120.448 119.800 -0.058 0.000 2.046 92 Q HA -0.174 4.166 4.340 0.001 0.000 0.200 92 Q C 2.146 178.124 176.000 -0.037 0.000 0.975 92 Q CA 2.399 58.176 55.803 -0.043 0.000 0.836 92 Q CB 0.054 28.772 28.738 -0.033 0.000 0.896 92 Q HN 0.404 nan 8.270 nan 0.000 0.428 93 T N 0.781 115.314 114.554 -0.034 0.000 2.746 93 T HA -0.149 4.202 4.350 0.001 0.000 0.267 93 T C 1.808 176.491 174.700 -0.028 0.000 1.039 93 T CA 1.225 63.310 62.100 -0.024 0.000 1.142 93 T CB -0.492 68.366 68.868 -0.017 0.000 0.866 93 T HN 0.489 nan 8.240 nan 0.000 0.444 94 A N 1.061 123.854 122.820 -0.044 0.000 1.892 94 A HA -0.120 4.201 4.320 0.001 0.000 0.218 94 A C 2.600 180.155 177.584 -0.047 0.000 1.188 94 A CA 1.726 53.732 52.037 -0.052 0.000 0.631 94 A CB -1.191 17.759 19.000 -0.083 0.000 0.822 94 A HN 0.360 nan 8.150 nan 0.000 0.447 95 V N -0.369 119.515 119.914 -0.050 0.000 2.343 95 V HA -0.276 3.845 4.120 0.001 0.000 0.247 95 V C 2.669 178.747 176.094 -0.027 0.000 1.051 95 V CA 2.364 64.639 62.300 -0.041 0.000 1.036 95 V CB -0.767 31.031 31.823 -0.042 0.000 0.654 95 V HN 0.541 nan 8.190 nan 0.000 0.451 96 R N -0.621 119.865 120.500 -0.024 0.000 2.081 96 R HA -0.072 4.269 4.340 0.001 0.000 0.235 96 R C 2.271 178.564 176.300 -0.012 0.000 1.131 96 R CA 1.349 57.438 56.100 -0.017 0.000 0.960 96 R CB -0.329 29.962 30.300 -0.016 0.000 0.856 96 R HN 0.418 nan 8.270 nan 0.000 0.436 97 L N 0.097 121.314 121.223 -0.010 0.000 2.056 97 L HA -0.158 4.183 4.340 0.001 0.000 0.207 97 L C 2.302 179.171 176.870 -0.003 0.000 1.078 97 L CA 0.820 55.659 54.840 -0.002 0.000 0.749 97 L CB -0.254 41.807 42.059 0.005 0.000 0.901 97 L HN 0.225 nan 8.230 nan 0.000 0.433 98 L N -0.884 120.333 121.223 -0.010 0.000 2.202 98 L HA 0.136 4.477 4.340 0.001 0.000 0.205 98 L C 0.797 177.666 176.870 -0.001 0.000 1.083 98 L CA 0.977 55.812 54.840 -0.008 0.000 0.790 98 L CB 0.207 42.253 42.059 -0.022 0.000 0.942 98 L HN -0.061 nan 8.230 nan 0.000 0.452 99 L N 1.353 122.575 121.223 -0.003 0.000 2.379 99 L HA 0.430 4.771 4.340 0.001 0.000 0.269 99 L C -2.117 174.755 176.870 0.004 0.000 1.084 99 L CA -2.008 52.836 54.840 0.007 0.000 0.802 99 L CB 0.598 42.662 42.059 0.009 0.000 1.175 99 L HN 0.055 nan 8.230 nan 0.000 0.448 100 P HA 0.282 nan 4.420 nan 0.000 0.293 100 P C 0.379 177.673 177.300 -0.010 0.000 1.291 100 P CA -0.086 63.015 63.100 0.001 0.000 0.867 100 P CB 1.644 33.349 31.700 0.008 0.000 1.074 101 G N 3.007 111.795 108.800 -0.020 0.000 2.693 101 G HA2 -0.374 3.587 3.960 0.001 0.000 0.354 101 G HA3 -0.374 3.587 3.960 0.001 0.000 0.354 101 G C 1.073 175.933 174.900 -0.067 0.000 1.207 101 G CA 0.728 45.806 45.100 -0.036 0.000 0.958 101 G HN 0.553 nan 8.290 nan 0.000 0.560 102 E N 0.545 120.700 120.200 -0.074 0.000 2.208 102 E HA 0.068 4.418 4.350 0.001 0.000 0.193 102 E C 2.887 179.404 176.600 -0.139 0.000 0.988 102 E CA 0.734 57.039 56.400 -0.157 0.000 0.828 102 E CB -0.157 29.486 29.700 -0.095 0.000 0.763 102 E HN 0.568 nan 8.360 nan 0.000 0.478 103 L N 0.490 121.702 121.223 -0.018 0.000 2.046 103 L HA -0.183 4.158 4.340 0.001 0.000 0.208 103 L C 2.518 179.394 176.870 0.011 0.000 1.077 103 L CA 1.229 56.092 54.840 0.039 0.000 0.747 103 L CB -0.530 41.560 42.059 0.052 0.000 0.896 103 L HN 0.077 nan 8.230 nan 0.000 0.432 104 A N 0.150 122.956 122.820 -0.024 0.000 1.858 104 A HA -0.224 4.097 4.320 0.001 0.000 0.216 104 A C 2.300 179.857 177.584 -0.046 0.000 1.190 104 A CA 1.696 53.717 52.037 -0.027 0.000 0.617 104 A CB -0.386 18.596 19.000 -0.030 0.000 0.827 104 A HN 0.302 nan 8.150 nan 0.000 0.443 105 K N -1.107 119.226 120.400 -0.111 0.000 2.063 105 K HA -0.191 4.130 4.320 0.001 0.000 0.208 105 K C 2.020 178.563 176.600 -0.095 0.000 1.048 105 K CA 1.661 57.862 56.287 -0.143 0.000 0.928 105 K CB -0.385 31.972 32.500 -0.239 0.000 0.713 105 K HN 0.612 nan 8.250 nan 0.000 0.442 106 H N 0.000 119.071 119.070 0.001 0.000 2.363 106 H HA 0.051 4.608 4.556 0.001 0.000 0.301 106 H C 2.155 177.482 175.328 -0.001 0.000 1.074 106 H CA 1.226 57.274 56.048 0.001 0.000 1.354 106 H CB -0.371 29.393 29.762 0.003 0.000 1.397 106 H HN 0.243 nan 8.280 nan 0.000 0.516 107 A N 0.951 123.838 122.820 0.113 0.000 1.865 107 A HA -0.142 4.178 4.320 0.001 0.000 0.217 107 A C 2.814 180.415 177.584 0.028 0.000 1.191 107 A CA 1.895 53.966 52.037 0.056 0.000 0.623 107 A CB -1.047 17.972 19.000 0.031 0.000 0.826 107 A HN 0.201 nan 8.150 nan 0.000 0.444 108 V N -0.212 119.711 119.914 0.014 0.000 2.317 108 V HA -0.287 3.834 4.120 0.001 0.000 0.251 108 V C 2.828 178.931 176.094 0.015 0.000 1.065 108 V CA 2.534 64.836 62.300 0.003 0.000 1.049 108 V CB -0.900 30.920 31.823 -0.006 0.000 0.651 108 V HN 0.672 nan 8.190 nan 0.000 0.450 109 S N -1.043 114.679 115.700 0.036 0.000 2.355 109 S HA -0.175 4.296 4.470 0.001 0.000 0.222 109 S C 1.960 176.581 174.600 0.035 0.000 1.031 109 S CA 1.355 59.581 58.200 0.044 0.000 0.993 109 S CB -0.244 63.004 63.200 0.080 0.000 0.859 109 S HN 0.685 nan 8.310 nan 0.000 0.453 110 E N 0.153 120.376 120.200 0.037 0.000 2.268 110 E HA -0.056 4.295 4.350 0.001 0.000 0.195 110 E C 2.070 178.676 176.600 0.010 0.000 0.995 110 E CA 0.854 57.267 56.400 0.022 0.000 0.836 110 E CB -0.416 29.296 29.700 0.020 0.000 0.763 110 E HN 0.644 nan 8.360 nan 0.000 0.491 111 G N 1.101 109.903 108.800 0.004 0.000 2.404 111 G HA2 -0.210 3.750 3.960 0.001 0.000 0.214 111 G HA3 -0.210 3.750 3.960 0.001 0.000 0.214 111 G C 1.677 176.573 174.900 -0.007 0.000 1.189 111 G CA 1.136 46.230 45.100 -0.011 0.000 0.789 111 G HN 0.170 nan 8.290 nan 0.000 0.533 112 T N 0.714 115.269 114.554 0.001 0.000 2.684 112 T HA -0.130 4.221 4.350 0.001 0.000 0.267 112 T C 2.195 176.904 174.700 0.015 0.000 1.036 112 T CA 1.590 63.694 62.100 0.006 0.000 1.148 112 T CB -0.204 68.669 68.868 0.008 0.000 0.863 112 T HN 0.347 nan 8.240 nan 0.000 0.436 113 K N 1.165 121.576 120.400 0.018 0.000 2.020 113 K HA -0.151 4.169 4.320 0.001 0.000 0.212 113 K C 2.563 179.181 176.600 0.031 0.000 1.050 113 K CA 1.553 57.854 56.287 0.023 0.000 0.929 113 K CB -0.437 32.075 32.500 0.021 0.000 0.714 113 K HN 0.292 nan 8.250 nan 0.000 0.443 114 A N 0.707 123.542 122.820 0.024 0.000 1.883 114 A HA -0.129 4.192 4.320 0.001 0.000 0.217 114 A C 2.306 179.923 177.584 0.055 0.000 1.186 114 A CA 1.840 53.896 52.037 0.033 0.000 0.624 114 A CB -0.721 18.283 19.000 0.006 0.000 0.822 114 A HN 0.213 nan 8.150 nan 0.000 0.444 115 V N -0.249 119.683 119.914 0.029 0.000 2.261 115 V HA -0.247 3.874 4.120 0.001 0.000 0.246 115 V C 2.760 178.917 176.094 0.105 0.000 1.047 115 V CA 2.521 64.849 62.300 0.047 0.000 1.015 115 V CB -1.376 30.451 31.823 0.007 0.000 0.642 115 V HN 0.631 nan 8.190 nan 0.000 0.446 116 T N -0.290 114.304 114.554 0.066 0.000 2.624 116 T HA -0.351 4.000 4.350 0.001 0.000 0.268 116 T C 1.948 176.691 174.700 0.072 0.000 1.041 116 T CA 2.217 64.353 62.100 0.060 0.000 1.159 116 T CB -0.336 68.554 68.868 0.037 0.000 0.863 116 T HN 0.428 nan 8.240 nan 0.000 0.434 117 K N -0.374 120.071 120.400 0.076 0.000 2.113 117 K HA -0.184 4.137 4.320 0.001 0.000 0.208 117 K C 2.221 178.879 176.600 0.096 0.000 1.047 117 K CA 1.494 57.825 56.287 0.072 0.000 0.928 117 K CB -0.293 32.248 32.500 0.069 0.000 0.716 117 K HN 0.495 nan 8.250 nan 0.000 0.446 118 Y N 1.156 121.457 120.300 0.002 0.000 2.220 118 Y HA -0.189 4.361 4.550 0.001 0.000 0.291 118 Y C 2.368 178.269 175.900 0.001 0.000 1.129 118 Y CA 2.144 60.246 58.100 0.002 0.000 1.161 118 Y CB -0.371 38.089 38.460 0.001 0.000 0.997 118 Y HN 0.224 nan 8.280 nan 0.000 0.522 119 T N -2.628 111.988 114.554 0.105 0.000 3.023 119 T HA -0.106 4.245 4.350 0.001 0.000 0.266 119 T C 1.933 176.609 174.700 -0.039 0.000 1.093 119 T CA 0.950 63.060 62.100 0.017 0.000 1.129 119 T CB -0.809 68.108 68.868 0.081 0.000 0.899 119 T HN 0.419 nan 8.240 nan 0.000 0.491 120 S N 1.293 116.979 115.700 -0.023 0.000 2.489 120 S HA 0.443 4.914 4.470 0.001 0.000 0.228 120 S C 1.074 175.641 174.600 -0.054 0.000 0.995 120 S CA -0.084 58.100 58.200 -0.027 0.000 0.934 120 S CB -0.569 62.628 63.200 -0.006 0.000 0.771 120 S HN 0.802 nan 8.310 nan 0.000 0.522 121 A N 1.595 124.355 122.820 -0.099 0.000 2.363 121 A HA 0.664 4.985 4.320 0.001 0.000 0.270 121 A C 0.342 177.850 177.584 -0.127 0.000 1.121 121 A CA -0.345 51.622 52.037 -0.116 0.000 0.800 121 A CB -0.004 18.903 19.000 -0.155 0.000 1.052 121 A HN 0.550 nan 8.150 nan 0.000 0.493 122 K N 0.000 120.348 120.400 -0.087 0.000 2.780 122 K HA 0.000 4.321 4.320 0.001 0.000 0.191 122 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 122 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543