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 2wg6_1_J DATA FIRST_RESID 34 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLRSAPL LVGVVSDILE DGRVVVKSST DATA SEQUENCE GPKFVVNTSQ YINEEELKPG ARVALNQQTL AIVNVLP 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.300 176.300 0.000 0.000 1.140 34 M CA 0.000 55.300 55.300 0.000 0.000 0.988 34 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 35 K N 1.945 122.345 120.400 -0.000 0.000 2.442 35 K HA 0.013 4.334 4.320 0.000 0.000 0.198 35 K C 2.087 178.687 176.600 -0.001 0.000 1.044 35 K CA 1.645 57.932 56.287 -0.001 0.000 0.948 35 K CB -1.752 30.747 32.500 -0.002 0.000 0.762 35 K HN 0.766 nan 8.250 nan 0.000 0.472 36 Q N 0.713 120.513 119.800 -0.000 0.000 2.325 36 Q HA -0.081 4.260 4.340 0.000 0.000 0.211 36 Q C 2.058 178.059 176.000 0.001 0.000 0.988 36 Q CA 2.045 57.848 55.803 0.000 0.000 0.887 36 Q CB -0.856 27.882 28.738 0.000 0.000 0.915 36 Q HN 0.605 nan 8.270 nan 0.000 0.440 37 L N -1.214 120.009 121.223 0.001 0.000 2.202 37 L HA -0.020 4.320 4.340 0.000 0.000 0.205 37 L C 2.568 179.439 176.870 0.002 0.000 1.083 37 L CA 1.085 55.926 54.840 0.002 0.000 0.790 37 L CB -0.169 41.892 42.059 0.002 0.000 0.942 37 L HN 0.457 nan 8.230 nan 0.000 0.452 38 E N 0.379 120.579 120.200 0.000 0.000 2.077 38 E HA -0.230 4.120 4.350 0.000 0.000 0.193 38 E C 1.633 178.233 176.600 -0.001 0.000 0.989 38 E CA 1.481 57.881 56.400 -0.001 0.000 0.800 38 E CB 0.130 29.828 29.700 -0.002 0.000 0.746 38 E HN 0.395 nan 8.360 nan 0.000 0.452 39 D N 0.175 120.575 120.400 -0.001 0.000 2.084 39 D HA -0.158 4.482 4.640 0.000 0.000 0.194 39 D C 1.815 178.116 176.300 0.001 0.000 0.990 39 D CA 1.025 55.024 54.000 -0.001 0.000 0.826 39 D CB -0.209 40.590 40.800 -0.001 0.000 0.971 39 D HN -0.078 nan 8.370 nan 0.000 0.453 40 K N 0.780 121.181 120.400 0.003 0.000 2.074 40 K HA -0.126 4.194 4.320 0.000 0.000 0.209 40 K C 1.925 178.529 176.600 0.007 0.000 1.048 40 K CA 0.787 57.077 56.287 0.005 0.000 0.926 40 K CB -0.564 31.939 32.500 0.005 0.000 0.713 40 K HN -0.026 nan 8.250 nan 0.000 0.444 41 V N 0.775 120.693 119.914 0.006 0.000 2.332 41 V HA -0.254 3.866 4.120 0.000 0.000 0.248 41 V C 2.361 178.460 176.094 0.008 0.000 1.055 41 V CA 2.289 64.594 62.300 0.008 0.000 1.038 41 V CB -0.484 31.342 31.823 0.005 0.000 0.651 41 V HN 0.509 nan 8.190 nan 0.000 0.450 42 E N 0.024 120.227 120.200 0.003 0.000 2.051 42 E HA -0.287 4.063 4.350 0.000 0.000 0.192 42 E C 2.291 178.896 176.600 0.008 0.000 0.991 42 E CA 1.576 57.976 56.400 0.001 0.000 0.799 42 E CB -0.175 29.522 29.700 -0.005 0.000 0.748 42 E HN 0.702 nan 8.360 nan 0.000 0.449 43 E N 0.247 120.452 120.200 0.008 0.000 2.070 43 E HA -0.235 4.115 4.350 0.000 0.000 0.197 43 E C 2.163 178.777 176.600 0.024 0.000 1.004 43 E CA 1.398 57.805 56.400 0.012 0.000 0.805 43 E CB -0.092 29.613 29.700 0.008 0.000 0.744 43 E HN 0.347 nan 8.360 nan 0.000 0.451 44 L N 0.332 121.570 121.223 0.025 0.000 2.156 44 L HA -0.115 4.225 4.340 0.000 0.000 0.208 44 L C 2.566 179.466 176.870 0.049 0.000 1.095 44 L CA 0.407 55.268 54.840 0.034 0.000 0.770 44 L CB -0.201 41.874 42.059 0.028 0.000 0.914 44 L HN 0.240 nan 8.230 nan 0.000 0.439 45 L N -1.083 120.166 121.223 0.044 0.000 2.093 45 L HA -0.202 4.139 4.340 0.000 0.000 0.208 45 L C 2.835 179.761 176.870 0.093 0.000 1.085 45 L CA 1.148 56.022 54.840 0.057 0.000 0.755 45 L CB -0.378 41.698 42.059 0.028 0.000 0.904 45 L HN 0.237 nan 8.230 nan 0.000 0.435 46 S N 0.063 115.806 115.700 0.073 0.000 2.348 46 S HA -0.254 4.216 4.470 0.000 0.000 0.221 46 S C 2.051 176.745 174.600 0.155 0.000 1.033 46 S CA 1.807 60.070 58.200 0.104 0.000 1.010 46 S CB -0.052 63.182 63.200 0.056 0.000 0.891 46 S HN 0.224 nan 8.310 nan 0.000 0.442 47 K N 2.152 122.614 120.400 0.103 0.000 2.059 47 K HA -0.136 4.185 4.320 0.000 0.000 0.212 47 K C 2.142 178.832 176.600 0.150 0.000 1.050 47 K CA 2.051 58.402 56.287 0.107 0.000 0.927 47 K CB -0.700 31.839 32.500 0.065 0.000 0.714 47 K HN 0.483 nan 8.250 nan 0.000 0.447 48 N N -0.873 117.904 118.700 0.129 0.000 2.104 48 N HA -0.226 4.514 4.740 0.000 0.000 0.190 48 N C 1.839 177.435 175.510 0.143 0.000 1.024 48 N CA 1.589 54.710 53.050 0.119 0.000 0.853 48 N CB -0.208 38.341 38.487 0.103 0.000 1.008 48 N HN 0.323 nan 8.380 nan 0.000 0.424 49 Y N 1.031 121.366 120.300 0.058 0.000 2.181 49 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 49 Y C 2.621 178.558 175.900 0.062 0.000 1.146 49 Y CA 2.282 60.411 58.100 0.049 0.000 1.164 49 Y CB -0.902 37.585 38.460 0.046 0.000 0.982 49 Y HN 0.278 nan 8.280 nan 0.000 0.515 50 H N -0.394 118.697 119.070 0.035 0.000 2.321 50 H HA -0.164 4.392 4.556 0.000 0.000 0.300 50 H C 2.026 177.310 175.328 -0.072 0.000 1.087 50 H CA 2.523 58.549 56.048 -0.037 0.000 1.319 50 H CB -0.471 29.309 29.762 0.031 0.000 1.379 50 H HN 0.385 nan 8.280 nan 0.000 0.501 51 L N 0.129 121.344 121.223 -0.012 0.000 2.056 51 L HA -0.127 4.214 4.340 0.000 0.000 0.207 51 L C 2.511 179.312 176.870 -0.115 0.000 1.078 51 L CA 1.552 56.356 54.840 -0.061 0.000 0.749 51 L CB -0.399 41.687 42.059 0.045 0.000 0.901 51 L HN 0.445 nan 8.230 nan 0.000 0.433 52 E N 0.013 120.148 120.200 -0.110 0.000 2.085 52 E HA -0.208 4.142 4.350 0.000 0.000 0.194 52 E C 1.914 178.394 176.600 -0.201 0.000 0.994 52 E CA 1.143 57.466 56.400 -0.128 0.000 0.801 52 E CB -0.092 29.535 29.700 -0.121 0.000 0.743 52 E HN 0.478 nan 8.360 nan 0.000 0.453 53 N N 0.926 119.435 118.700 -0.320 0.000 2.106 53 N HA -0.175 4.565 4.740 0.000 0.000 0.188 53 N C 1.719 177.083 175.510 -0.243 0.000 1.029 53 N CA 0.880 53.744 53.050 -0.311 0.000 0.848 53 N CB -0.312 37.936 38.487 -0.397 0.000 1.007 53 N HN 0.245 nan 8.380 nan 0.000 0.423 54 E N 0.618 120.631 120.200 -0.312 0.000 2.097 54 E HA -0.148 4.202 4.350 0.000 0.000 0.196 54 E C 1.724 178.243 176.600 -0.134 0.000 1.000 54 E CA 1.112 57.365 56.400 -0.245 0.000 0.804 54 E CB 0.155 29.665 29.700 -0.317 0.000 0.740 54 E HN 0.034 nan 8.360 nan 0.000 0.454 55 V N 0.832 120.682 119.914 -0.106 0.000 2.379 55 V HA -0.214 3.906 4.120 0.000 0.000 0.245 55 V C 2.386 178.457 176.094 -0.038 0.000 1.044 55 V CA 1.591 63.867 62.300 -0.040 0.000 1.036 55 V CB -0.659 31.174 31.823 0.017 0.000 0.664 55 V HN 0.436 nan 8.190 nan 0.000 0.453 56 A N -0.049 122.732 122.820 -0.066 0.000 1.908 56 A HA -0.288 4.032 4.320 0.000 0.000 0.218 56 A C 2.359 179.909 177.584 -0.056 0.000 1.181 56 A CA 2.275 54.276 52.037 -0.061 0.000 0.627 56 A CB -0.525 18.424 19.000 -0.084 0.000 0.818 56 A HN 0.474 nan 8.150 nan 0.000 0.445 57 R N -0.748 119.709 120.500 -0.072 0.000 2.066 57 R HA 0.038 4.378 4.340 0.000 0.000 0.232 57 R C 2.020 178.292 176.300 -0.047 0.000 1.131 57 R CA 1.340 57.403 56.100 -0.061 0.000 0.955 57 R CB -0.399 29.857 30.300 -0.074 0.000 0.851 57 R HN 0.543 nan 8.270 nan 0.000 0.432 58 L N -0.198 120.997 121.223 -0.047 0.000 2.191 58 L HA -0.129 4.211 4.340 0.000 0.000 0.212 58 L C 2.145 178.999 176.870 -0.026 0.000 1.103 58 L CA 1.275 56.093 54.840 -0.036 0.000 0.769 58 L CB -0.168 41.870 42.059 -0.035 0.000 0.908 58 L HN 0.125 nan 8.230 nan 0.000 0.438 59 R N -0.811 119.678 120.500 -0.019 0.000 2.276 59 R HA 0.066 4.406 4.340 0.000 0.000 0.196 59 R C 1.138 177.430 176.300 -0.014 0.000 0.961 59 R CA -0.059 56.037 56.100 -0.007 0.000 1.024 59 R CB 0.200 30.507 30.300 0.011 0.000 0.940 59 R HN 0.186 nan 8.270 nan 0.000 0.480 60 S N 0.687 116.374 115.700 -0.022 0.000 2.579 60 S HA 0.312 4.782 4.470 0.000 0.000 0.275 60 S C 0.290 174.877 174.600 -0.020 0.000 1.345 60 S CA -0.605 57.581 58.200 -0.022 0.000 1.031 60 S CB 0.939 64.122 63.200 -0.027 0.000 0.892 60 S HN 0.282 nan 8.310 nan 0.000 0.529 61 A N 4.350 127.160 122.820 -0.018 0.000 2.425 61 A HA 0.515 4.836 4.320 0.000 0.000 0.242 61 A C -1.930 175.643 177.584 -0.017 0.000 1.077 61 A CA -1.148 50.879 52.037 -0.016 0.000 0.781 61 A CB -0.577 18.415 19.000 -0.013 0.000 1.020 61 A HN 0.822 nan 8.150 nan 0.000 0.494 62 P HA 0.471 nan 4.420 nan 0.000 0.279 62 P C -1.102 176.186 177.300 -0.021 0.000 1.239 62 P CA 0.029 63.119 63.100 -0.017 0.000 0.789 62 P CB 0.823 32.514 31.700 -0.015 0.000 0.933 63 L N 2.116 123.327 121.223 -0.020 0.000 2.370 63 L HA 0.454 4.794 4.340 0.000 0.000 0.266 63 L C -0.037 176.819 176.870 -0.023 0.000 1.002 63 L CA -1.394 53.432 54.840 -0.024 0.000 0.818 63 L CB 2.047 44.094 42.059 -0.020 0.000 1.325 63 L HN 0.245 nan 8.230 nan 0.000 0.418 64 L N 2.300 123.504 121.223 -0.031 0.000 2.312 64 L HA 0.471 4.811 4.340 0.000 0.000 0.281 64 L C -0.407 176.452 176.870 -0.018 0.000 1.070 64 L CA -0.030 54.794 54.840 -0.027 0.000 0.805 64 L CB 1.608 43.640 42.059 -0.044 0.000 1.174 64 L HN 0.241 nan 8.230 nan 0.000 0.434 65 V N 4.922 124.833 119.914 -0.006 0.000 2.546 65 V HA 0.817 4.937 4.120 0.000 0.000 0.284 65 V C 0.727 176.827 176.094 0.010 0.000 1.050 65 V CA 0.199 62.500 62.300 0.001 0.000 0.981 65 V CB 0.658 32.484 31.823 0.005 0.000 0.990 65 V HN 0.995 nan 8.190 nan 0.000 0.474 66 G N 2.655 111.463 108.800 0.014 0.000 2.727 66 G HA2 0.660 4.620 3.960 0.000 0.000 0.289 66 G HA3 0.660 4.620 3.960 0.000 0.000 0.289 66 G C -1.718 173.197 174.900 0.026 0.000 1.418 66 G CA -0.563 44.554 45.100 0.029 0.000 0.818 66 G HN 0.528 nan 8.290 nan 0.000 0.486 67 V N 0.284 120.217 119.914 0.032 0.000 2.495 67 V HA 0.436 4.556 4.120 0.000 0.000 0.298 67 V C 0.314 176.425 176.094 0.029 0.000 1.031 67 V CA -0.729 61.587 62.300 0.026 0.000 0.871 67 V CB 1.597 33.433 31.823 0.022 0.000 0.988 67 V HN 0.597 nan 8.190 nan 0.000 0.432 68 V N 3.566 123.494 119.914 0.023 0.000 2.655 68 V HA 0.122 4.242 4.120 0.000 0.000 0.300 68 V C 1.254 177.360 176.094 0.020 0.000 1.044 68 V CA 1.151 63.464 62.300 0.023 0.000 1.095 68 V CB 1.322 33.155 31.823 0.017 0.000 0.952 68 V HN 1.084 nan 8.190 nan 0.000 0.485 69 S N 1.897 117.609 115.700 0.021 0.000 2.691 69 S HA 0.161 4.631 4.470 0.000 0.000 0.241 69 S C 0.277 174.884 174.600 0.011 0.000 1.077 69 S CA 0.538 58.747 58.200 0.015 0.000 0.900 69 S CB 0.163 63.372 63.200 0.015 0.000 0.805 69 S HN 1.024 nan 8.310 nan 0.000 0.529 70 D N -0.356 120.051 120.400 0.012 0.000 2.725 70 D HA 0.255 4.895 4.640 0.000 0.000 0.292 70 D C -1.296 175.010 176.300 0.010 0.000 1.288 70 D CA -0.614 53.392 54.000 0.009 0.000 0.784 70 D CB 0.557 41.361 40.800 0.005 0.000 1.308 70 D HN 0.218 nan 8.370 nan 0.000 0.429 71 I N 0.304 120.879 120.570 0.007 0.000 2.646 71 I HA 0.435 4.606 4.170 0.000 0.000 0.299 71 I C -0.091 176.029 176.117 0.005 0.000 1.036 71 I CA -0.881 60.423 61.300 0.007 0.000 1.074 71 I CB 2.022 40.025 38.000 0.005 0.000 1.258 71 I HN 0.326 nan 8.210 nan 0.000 0.430 72 L N 2.401 123.627 121.223 0.005 0.000 2.332 72 L HA 0.454 4.794 4.340 0.000 0.000 0.269 72 L C 1.656 178.527 176.870 0.002 0.000 1.016 72 L CA -0.409 54.433 54.840 0.004 0.000 0.809 72 L CB 1.347 43.409 42.059 0.005 0.000 1.280 72 L HN 0.836 nan 8.230 nan 0.000 0.447 73 E N 1.048 121.248 120.200 0.001 0.000 2.086 73 E HA -0.281 4.069 4.350 0.000 0.000 0.200 73 E C 1.184 177.783 176.600 -0.001 0.000 1.012 73 E CA 2.028 58.429 56.400 0.000 0.000 0.812 73 E CB -0.860 28.840 29.700 0.000 0.000 0.743 73 E HN 0.891 nan 8.360 nan 0.000 0.453 74 D N -1.984 118.415 120.400 -0.001 0.000 2.336 74 D HA 0.275 4.915 4.640 0.000 0.000 0.229 74 D C 1.390 177.688 176.300 -0.004 0.000 1.061 74 D CA 0.960 54.958 54.000 -0.002 0.000 0.875 74 D CB -0.069 40.730 40.800 -0.002 0.000 0.904 74 D HN 0.986 nan 8.370 nan 0.000 0.525 75 G N 0.079 108.878 108.800 -0.003 0.000 2.175 75 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 75 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 75 G C 0.297 175.195 174.900 -0.004 0.000 0.982 75 G CA -0.120 44.978 45.100 -0.004 0.000 0.641 75 G HN 0.468 nan 8.290 nan 0.000 0.527 76 R N -0.601 119.899 120.500 -0.000 0.000 2.560 76 R HA 0.641 4.981 4.340 0.000 0.000 0.270 76 R C -0.049 176.257 176.300 0.009 0.000 1.074 76 R CA -0.346 55.756 56.100 0.004 0.000 1.140 76 R CB 1.417 31.722 30.300 0.008 0.000 1.073 76 R HN 0.103 nan 8.270 nan 0.000 0.527 77 V N 1.669 121.592 119.914 0.016 0.000 2.680 77 V HA 0.313 4.433 4.120 0.000 0.000 0.309 77 V C -0.418 175.697 176.094 0.035 0.000 1.052 77 V CA -0.907 61.406 62.300 0.020 0.000 0.908 77 V CB 2.181 34.014 31.823 0.017 0.000 1.001 77 V HN 0.410 nan 8.190 nan 0.000 0.431 78 V N 4.744 124.678 119.914 0.034 0.000 2.407 78 V HA 0.590 4.710 4.120 0.000 0.000 0.278 78 V C -0.104 176.021 176.094 0.052 0.000 1.037 78 V CA -0.357 61.970 62.300 0.045 0.000 0.900 78 V CB 1.594 33.432 31.823 0.025 0.000 0.983 78 V HN 0.762 nan 8.190 nan 0.000 0.459 79 V N 2.517 122.483 119.914 0.087 0.000 2.823 79 V HA 0.674 4.795 4.120 0.000 0.000 0.312 79 V C -0.590 175.577 176.094 0.122 0.000 1.072 79 V CA -1.053 61.302 62.300 0.091 0.000 0.937 79 V CB 1.904 33.781 31.823 0.089 0.000 1.013 79 V HN 0.809 nan 8.190 nan 0.000 0.430 80 K N 3.245 123.698 120.400 0.088 0.000 2.263 80 K HA 0.535 4.855 4.320 0.000 0.000 0.272 80 K C 0.294 176.962 176.600 0.113 0.000 1.033 80 K CA -0.120 56.220 56.287 0.088 0.000 0.884 80 K CB 1.161 33.688 32.500 0.043 0.000 1.107 80 K HN 1.118 nan 8.250 nan 0.000 0.460 81 S N 2.056 117.866 115.700 0.184 0.000 2.580 81 S HA -0.002 4.468 4.470 0.000 0.000 0.274 81 S C 1.212 175.869 174.600 0.095 0.000 1.329 81 S CA -0.257 58.030 58.200 0.145 0.000 1.036 81 S CB 1.513 64.834 63.200 0.203 0.000 0.919 81 S HN 0.691 nan 8.310 nan 0.000 0.515 82 S N 0.667 116.402 115.700 0.059 0.000 2.469 82 S HA -0.150 4.320 4.470 0.000 0.000 0.238 82 S C 1.696 176.325 174.600 0.048 0.000 0.998 82 S CA 1.096 59.322 58.200 0.042 0.000 0.957 82 S CB -1.500 61.715 63.200 0.026 0.000 0.764 82 S HN 1.063 nan 8.310 nan 0.000 0.514 83 T N -2.651 111.943 114.554 0.068 0.000 3.163 83 T HA 0.445 4.795 4.350 0.000 0.000 0.260 83 T C 1.568 176.315 174.700 0.078 0.000 1.156 83 T CA 1.045 63.188 62.100 0.072 0.000 1.072 83 T CB -0.454 68.463 68.868 0.083 0.000 0.937 83 T HN 1.014 nan 8.240 nan 0.000 0.528 84 G N 1.374 110.220 108.800 0.076 0.000 2.953 84 G HA2 -0.111 3.849 3.960 0.000 0.000 0.201 84 G HA3 -0.111 3.849 3.960 0.000 0.000 0.201 84 G C -2.441 172.477 174.900 0.030 0.000 1.501 84 G CA -0.337 44.791 45.100 0.046 0.000 1.094 84 G HN 0.646 nan 8.290 nan 0.000 0.555 85 P HA 0.492 nan 4.420 nan 0.000 0.274 85 P C -0.514 176.682 177.300 -0.173 0.000 1.256 85 P CA 0.001 63.013 63.100 -0.146 0.000 0.795 85 P CB 0.604 32.099 31.700 -0.342 0.000 1.038 86 K N 0.679 120.868 120.400 -0.350 0.000 2.182 86 K HA 0.598 4.918 4.320 0.000 0.000 0.262 86 K C -0.832 175.477 176.600 -0.484 0.000 0.957 86 K CA -0.293 55.860 56.287 -0.224 0.000 0.842 86 K CB 0.821 33.250 32.500 -0.119 0.000 1.099 86 K HN 0.344 nan 8.250 nan 0.000 0.438 87 F N 0.211 120.159 119.950 -0.004 0.000 2.613 87 F HA 0.372 4.899 4.527 0.000 0.000 0.314 87 F C -0.377 175.420 175.800 -0.005 0.000 1.075 87 F CA -1.147 56.851 58.000 -0.004 0.000 0.945 87 F CB 1.556 40.553 39.000 -0.004 0.000 1.310 87 F HN 0.015 nan 8.300 nan 0.000 0.467 88 V N 3.313 123.344 119.914 0.196 0.000 2.328 88 V HA 0.626 4.746 4.120 0.000 0.000 0.278 88 V C -0.551 175.605 176.094 0.102 0.000 1.021 88 V CA -0.652 61.713 62.300 0.108 0.000 0.838 88 V CB 1.197 33.057 31.823 0.061 0.000 0.999 88 V HN 0.626 nan 8.190 nan 0.000 0.447 89 V N 2.389 122.345 119.914 0.071 0.000 3.001 89 V HA 0.732 4.852 4.120 0.000 0.000 0.314 89 V C -0.206 175.895 176.094 0.012 0.000 1.099 89 V CA -0.810 61.511 62.300 0.035 0.000 0.989 89 V CB 2.190 34.026 31.823 0.021 0.000 1.040 89 V HN 0.636 nan 8.190 nan 0.000 0.434 90 N N 0.959 119.656 118.700 -0.005 0.000 2.366 90 N HA 0.652 5.392 4.740 0.000 0.000 0.277 90 N C -0.222 175.275 175.510 -0.023 0.000 1.275 90 N CA 0.582 53.623 53.050 -0.016 0.000 0.964 90 N CB 1.653 40.127 38.487 -0.023 0.000 1.167 90 N HN 1.220 nan 8.380 nan 0.000 0.568 91 T N -3.248 111.285 114.554 -0.034 0.000 2.883 91 T HA 0.375 4.725 4.350 0.000 0.000 0.301 91 T C -0.399 174.264 174.700 -0.062 0.000 1.158 91 T CA -0.890 61.188 62.100 -0.037 0.000 1.007 91 T CB 0.959 69.809 68.868 -0.029 0.000 1.186 91 T HN 0.330 nan 8.240 nan 0.000 0.499 92 S N 0.761 116.425 115.700 -0.060 0.000 2.549 92 S HA 0.102 4.572 4.470 0.000 0.000 0.279 92 S C 1.539 176.045 174.600 -0.157 0.000 1.321 92 S CA -0.059 58.077 58.200 -0.106 0.000 1.054 92 S CB 0.598 63.775 63.200 -0.037 0.000 0.899 92 S HN 0.919 nan 8.310 nan 0.000 0.497 93 Q N 3.450 123.060 119.800 -0.317 0.000 2.364 93 Q HA -0.135 4.205 4.340 0.000 0.000 0.207 93 Q C 0.064 175.927 176.000 -0.229 0.000 0.970 93 Q CA 1.516 57.129 55.803 -0.316 0.000 0.888 93 Q CB -0.402 28.090 28.738 -0.412 0.000 0.951 93 Q HN 0.913 nan 8.270 nan 0.000 0.469 94 Y N 0.528 120.823 120.300 -0.008 0.000 2.462 94 Y HA 0.379 4.929 4.550 0.000 0.000 0.293 94 Y C 0.471 176.367 175.900 -0.007 0.000 1.195 94 Y CA -0.796 57.300 58.100 -0.008 0.000 1.276 94 Y CB 0.044 38.498 38.460 -0.010 0.000 1.082 94 Y HN 0.067 nan 8.280 nan 0.000 0.514 95 I N 0.355 120.977 120.570 0.086 0.000 2.488 95 I HA 0.125 4.295 4.170 0.000 0.000 0.299 95 I C 0.099 176.241 176.117 0.041 0.000 0.984 95 I CA -0.832 60.501 61.300 0.056 0.000 1.250 95 I CB 1.127 39.143 38.000 0.026 0.000 1.389 95 I HN -0.068 nan 8.210 nan 0.000 0.488 96 N N 3.991 122.711 118.700 0.034 0.000 2.415 96 N HA 0.137 4.878 4.740 0.000 0.000 0.250 96 N C 0.971 176.491 175.510 0.017 0.000 1.127 96 N CA 0.542 53.608 53.050 0.026 0.000 0.945 96 N CB 0.994 39.495 38.487 0.023 0.000 1.196 96 N HN 0.679 nan 8.380 nan 0.000 0.499 97 E N 2.500 122.708 120.200 0.013 0.000 2.114 97 E HA -0.308 4.042 4.350 0.000 0.000 0.199 97 E C 1.784 178.388 176.600 0.008 0.000 1.008 97 E CA 2.212 58.617 56.400 0.008 0.000 0.810 97 E CB -1.601 28.102 29.700 0.005 0.000 0.739 97 E HN 0.826 nan 8.360 nan 0.000 0.456 98 E N 0.917 121.122 120.200 0.009 0.000 2.147 98 E HA -0.305 4.045 4.350 0.000 0.000 0.199 98 E C 1.887 178.492 176.600 0.008 0.000 1.005 98 E CA 1.764 58.169 56.400 0.008 0.000 0.810 98 E CB -0.773 28.932 29.700 0.009 0.000 0.736 98 E HN 0.877 nan 8.360 nan 0.000 0.460 99 E N -0.828 119.378 120.200 0.009 0.000 2.442 99 E HA 0.223 4.573 4.350 0.000 0.000 0.195 99 E C 0.549 177.155 176.600 0.009 0.000 1.030 99 E CA -0.272 56.133 56.400 0.009 0.000 0.869 99 E CB 0.165 29.872 29.700 0.011 0.000 0.857 99 E HN 0.420 nan 8.360 nan 0.000 0.505 100 L N 3.525 124.753 121.223 0.008 0.000 2.448 100 L HA 0.108 4.448 4.340 0.000 0.000 0.278 100 L C 0.041 176.915 176.870 0.007 0.000 1.201 100 L CA 0.128 54.972 54.840 0.008 0.000 1.036 100 L CB -0.366 41.697 42.059 0.006 0.000 1.325 100 L HN 0.056 nan 8.230 nan 0.000 0.441 101 K N 2.638 123.043 120.400 0.008 0.000 2.532 101 K HA 0.593 4.913 4.320 0.000 0.000 0.265 101 K C -3.010 173.595 176.600 0.008 0.000 0.948 101 K CA -2.230 54.062 56.287 0.007 0.000 0.842 101 K CB 1.579 34.083 32.500 0.006 0.000 1.392 101 K HN -0.152 nan 8.250 nan 0.000 0.436 102 P HA -0.102 nan 4.420 nan 0.000 0.261 102 P C 0.716 178.021 177.300 0.008 0.000 1.158 102 P CA 2.216 65.321 63.100 0.008 0.000 0.758 102 P CB 0.241 31.945 31.700 0.006 0.000 0.763 103 G N 2.142 110.948 108.800 0.009 0.000 2.268 103 G HA2 -0.237 3.723 3.960 0.000 0.000 0.240 103 G HA3 -0.237 3.723 3.960 0.000 0.000 0.240 103 G C 0.449 175.354 174.900 0.010 0.000 1.010 103 G CA -0.011 45.094 45.100 0.009 0.000 0.618 103 G HN 0.863 nan 8.290 nan 0.000 0.516 104 A N 0.884 123.710 122.820 0.010 0.000 2.522 104 A HA 0.562 4.882 4.320 0.000 0.000 0.256 104 A C 0.800 178.390 177.584 0.011 0.000 1.086 104 A CA 0.730 52.773 52.037 0.010 0.000 0.763 104 A CB 0.020 19.026 19.000 0.010 0.000 1.024 104 A HN 0.656 nan 8.150 nan 0.000 0.502 105 R N 1.714 122.219 120.500 0.010 0.000 2.442 105 R HA 0.392 4.732 4.340 0.000 0.000 0.291 105 R C -0.187 176.118 176.300 0.009 0.000 1.069 105 R CA 0.150 56.256 56.100 0.010 0.000 1.022 105 R CB 0.345 30.650 30.300 0.008 0.000 0.976 105 R HN 0.708 nan 8.270 nan 0.000 0.443 106 V N 0.364 120.284 119.914 0.010 0.000 3.074 106 V HA 0.880 5.000 4.120 0.000 0.000 0.314 106 V C -0.752 175.343 176.094 0.002 0.000 1.117 106 V CA -1.229 61.075 62.300 0.007 0.000 1.014 106 V CB 1.920 33.748 31.823 0.008 0.000 1.057 106 V HN 0.821 nan 8.190 nan 0.000 0.438 107 A N 2.843 125.662 122.820 -0.002 0.000 2.303 107 A HA 0.876 5.196 4.320 0.000 0.000 0.320 107 A C -0.720 176.855 177.584 -0.016 0.000 1.192 107 A CA -0.640 51.392 52.037 -0.008 0.000 0.821 107 A CB 0.660 19.657 19.000 -0.006 0.000 1.188 107 A HN 0.911 nan 8.150 nan 0.000 0.492 108 L N 2.723 123.930 121.223 -0.028 0.000 2.329 108 L HA 0.400 4.740 4.340 0.000 0.000 0.279 108 L C 0.546 177.383 176.870 -0.055 0.000 1.014 108 L CA -0.986 53.825 54.840 -0.047 0.000 0.814 108 L CB 1.474 43.492 42.059 -0.069 0.000 1.257 108 L HN 0.817 nan 8.230 nan 0.000 0.424 109 N N 2.062 120.727 118.700 -0.059 0.000 2.454 109 N HA -0.031 4.709 4.740 0.000 0.000 0.254 109 N C 0.401 175.859 175.510 -0.086 0.000 1.228 109 N CA 0.383 53.396 53.050 -0.062 0.000 0.900 109 N CB 1.245 39.698 38.487 -0.057 0.000 1.089 109 N HN 0.713 nan 8.380 nan 0.000 0.449 110 Q N 1.607 121.362 119.800 -0.075 0.000 2.269 110 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 110 Q C 1.113 177.052 176.000 -0.102 0.000 0.946 110 Q CA 0.940 56.690 55.803 -0.088 0.000 0.877 110 Q CB 0.252 28.953 28.738 -0.060 0.000 0.963 110 Q HN 0.613 nan 8.270 nan 0.000 0.472 111 Q N -0.674 119.076 119.800 -0.084 0.000 2.062 111 Q HA -0.067 4.274 4.340 0.000 0.000 0.196 111 Q C 1.932 177.873 176.000 -0.099 0.000 0.967 111 Q CA 1.891 57.648 55.803 -0.077 0.000 0.832 111 Q CB 0.192 28.899 28.738 -0.052 0.000 0.899 111 Q HN 0.452 nan 8.270 nan 0.000 0.442 112 T N -3.435 111.058 114.554 -0.102 0.000 3.001 112 T HA 0.244 4.594 4.350 0.000 0.000 0.251 112 T C 0.759 175.369 174.700 -0.150 0.000 1.040 112 T CA 0.058 62.096 62.100 -0.103 0.000 0.985 112 T CB 0.240 69.067 68.868 -0.067 0.000 1.011 112 T HN 0.249 nan 8.240 nan 0.000 0.509 113 L N -0.388 120.728 121.223 -0.178 0.000 4.696 113 L HA -0.186 4.154 4.340 0.000 0.000 0.425 113 L C 0.921 177.723 176.870 -0.113 0.000 1.115 113 L CA -0.033 54.684 54.840 -0.204 0.000 0.996 113 L CB -2.743 39.075 42.059 -0.401 0.000 2.077 113 L HN 0.580 nan 8.230 nan 0.000 0.792 114 A N 0.730 123.502 122.820 -0.080 0.000 2.587 114 A HA 0.282 4.602 4.320 0.000 0.000 0.235 114 A C 0.545 178.103 177.584 -0.042 0.000 1.044 114 A CA 0.251 52.257 52.037 -0.051 0.000 0.754 114 A CB -0.041 18.931 19.000 -0.047 0.000 0.968 114 A HN 0.318 nan 8.150 nan 0.000 0.509 115 I N 3.551 124.104 120.570 -0.028 0.000 2.505 115 I HA 0.032 4.202 4.170 0.000 0.000 0.287 115 I C 0.990 177.099 176.117 -0.014 0.000 1.104 115 I CA -0.109 61.181 61.300 -0.017 0.000 1.387 115 I CB 0.808 38.804 38.000 -0.008 0.000 1.404 115 I HN 0.476 nan 8.210 nan 0.000 0.528 116 V N 5.759 125.667 119.914 -0.009 0.000 2.795 116 V HA 0.127 4.247 4.120 0.000 0.000 0.243 116 V C 0.517 176.622 176.094 0.018 0.000 1.069 116 V CA 1.039 63.341 62.300 0.004 0.000 1.089 116 V CB -0.240 31.582 31.823 -0.002 0.000 0.756 116 V HN 0.746 nan 8.190 nan 0.000 0.471 117 N N -0.970 117.737 118.700 0.012 0.000 2.331 117 N HA 0.403 5.143 4.740 0.000 0.000 0.280 117 N C -1.220 174.296 175.510 0.011 0.000 1.155 117 N CA -0.272 52.787 53.050 0.016 0.000 0.822 117 N CB 2.866 41.360 38.487 0.011 0.000 1.619 117 N HN -0.116 nan 8.380 nan 0.000 0.476 118 V N 1.981 121.903 119.914 0.013 0.000 2.546 118 V HA 0.329 4.449 4.120 0.000 0.000 0.284 118 V C 0.203 176.302 176.094 0.008 0.000 1.050 118 V CA -0.561 61.745 62.300 0.010 0.000 0.981 118 V CB 1.008 32.838 31.823 0.011 0.000 0.990 118 V HN 0.423 nan 8.190 nan 0.000 0.474 119 L N 6.931 128.158 121.223 0.007 0.000 2.387 119 L HA 0.609 4.949 4.340 0.000 0.000 0.266 119 L C -1.486 175.388 176.870 0.005 0.000 1.059 119 L CA -1.856 52.987 54.840 0.005 0.000 0.801 119 L CB 0.467 42.529 42.059 0.004 0.000 1.223 119 L HN 0.492 nan 8.230 nan 0.000 0.456 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.102 63.100 0.004 0.000 0.800 120 P CB 0.000 31.702 31.700 0.003 0.000 0.726