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 1ji7_1_C DATA FIRST_RESID 15 DATA SEQUENCE SIRLPAHLRL QPIYWSRDDV AQWLKWAENE FSLRPIDSNT FEXNGKALLL DATA SEQUENCE LTKEDFRYRS PHSGDELYEL LQHILKQRDH HHHHH 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.660 174.600 0.100 0.000 1.055 15 S CA 0.000 58.240 58.200 0.067 0.000 1.107 15 S CB 0.000 63.242 63.200 0.069 0.000 0.593 16 I N 1.739 122.407 120.570 0.162 0.000 2.330 16 I HA 0.559 4.728 4.170 -0.001 0.000 0.289 16 I C -0.010 176.257 176.117 0.250 0.000 1.001 16 I CA -0.262 61.201 61.300 0.272 0.000 1.193 16 I CB 1.395 39.629 38.000 0.391 0.000 1.345 16 I HN 0.512 nan 8.210 nan 0.000 0.461 17 R N 7.399 128.069 120.500 0.284 0.000 2.435 17 R HA 0.541 4.881 4.340 -0.001 0.000 0.308 17 R C -1.265 175.096 176.300 0.102 0.000 0.975 17 R CA -0.651 55.546 56.100 0.161 0.000 0.867 17 R CB 1.183 31.553 30.300 0.117 0.000 1.171 17 R HN 0.595 nan 8.270 nan 0.000 0.470 18 L N 5.488 126.604 121.223 -0.180 0.000 2.453 18 L HA 0.406 4.745 4.340 -0.001 0.000 0.261 18 L C -1.640 175.018 176.870 -0.355 0.000 1.179 18 L CA -1.808 52.664 54.840 -0.612 0.000 0.813 18 L CB 0.545 42.263 42.059 -0.569 0.000 1.110 18 L HN 0.483 nan 8.230 nan 0.000 0.466 19 P HA 0.023 nan 4.420 nan 0.000 0.272 19 P C 0.002 177.220 177.300 -0.136 0.000 1.230 19 P CA -0.267 62.744 63.100 -0.148 0.000 0.788 19 P CB 0.889 32.564 31.700 -0.042 0.000 0.949 20 A N 2.550 125.358 122.820 -0.020 0.000 1.903 20 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 20 A C 2.091 179.672 177.584 -0.004 0.000 1.191 20 A CA 2.178 54.212 52.037 -0.006 0.000 0.638 20 A CB -2.041 16.979 19.000 0.033 0.000 0.823 20 A HN 0.832 nan 8.150 nan 0.000 0.451 21 H N -0.805 118.227 119.070 -0.063 0.000 2.521 21 H HA 0.085 4.640 4.556 -0.000 0.000 0.286 21 H C 1.343 176.620 175.328 -0.086 0.000 1.034 21 H CA 1.435 57.447 56.048 -0.059 0.000 1.278 21 H CB -0.408 29.315 29.762 -0.066 0.000 1.386 21 H HN 0.477 nan 8.280 nan 0.000 0.567 22 L N 0.253 121.073 121.223 -0.671 0.000 2.693 22 L HA 0.224 4.563 4.340 -0.001 0.000 0.235 22 L C 2.016 178.834 176.870 -0.088 0.000 1.127 22 L CA -0.070 54.409 54.840 -0.602 0.000 0.914 22 L CB 0.187 41.696 42.059 -0.917 0.000 1.193 22 L HN 0.040 nan 8.230 nan 0.000 0.502 23 R N 0.235 120.684 120.500 -0.086 0.000 2.328 23 R HA 0.152 4.492 4.340 -0.001 0.000 0.200 23 R C 0.337 176.662 176.300 0.041 0.000 0.983 23 R CA 0.181 56.262 56.100 -0.032 0.000 1.062 23 R CB -0.004 30.246 30.300 -0.083 0.000 0.956 23 R HN 0.291 nan 8.270 nan 0.000 0.479 24 L N 0.926 122.244 121.223 0.158 0.000 2.454 24 L HA 0.135 4.475 4.340 -0.001 0.000 0.256 24 L C 0.713 177.668 176.870 0.141 0.000 1.136 24 L CA -0.528 54.428 54.840 0.194 0.000 0.804 24 L CB 0.567 42.782 42.059 0.260 0.000 1.181 24 L HN 0.011 nan 8.230 nan 0.000 0.469 25 Q N 1.372 121.235 119.800 0.105 0.000 2.315 25 Q HA -0.008 4.332 4.340 -0.001 0.000 0.289 25 Q C -1.624 174.043 176.000 -0.555 0.000 1.044 25 Q CA -1.270 54.416 55.803 -0.194 0.000 0.920 25 Q CB 0.455 29.062 28.738 -0.218 0.000 1.214 25 Q HN 0.301 nan 8.270 nan 0.000 0.392 26 P HA -0.192 nan 4.420 nan 0.000 0.218 26 P C 0.933 177.671 177.300 -0.938 0.000 1.146 26 P CA 1.114 63.127 63.100 -1.812 0.000 0.813 26 P CB 0.110 30.801 31.700 -1.680 0.000 0.778 27 I N -2.099 118.054 120.570 -0.694 0.000 2.700 27 I HA -0.225 3.945 4.170 -0.001 0.000 0.261 27 I C 1.011 176.863 176.117 -0.442 0.000 1.219 27 I CA 1.343 62.312 61.300 -0.552 0.000 1.463 27 I CB -0.044 37.582 38.000 -0.622 0.000 1.092 27 I HN 0.003 nan 8.210 nan 0.000 0.452 28 Y N -1.261 118.954 120.300 -0.142 0.000 2.457 28 Y HA 0.047 4.597 4.550 -0.000 0.000 0.263 28 Y C 0.315 176.313 175.900 0.164 0.000 1.164 28 Y CA -1.026 57.080 58.100 0.010 0.000 1.274 28 Y CB 0.052 38.529 38.460 0.029 0.000 1.097 28 Y HN 0.096 nan 8.280 nan 0.000 0.523 29 W N 2.266 123.588 121.300 0.036 0.000 2.238 29 W HA 0.229 4.889 4.660 -0.000 0.000 0.321 29 W C 0.805 177.346 176.519 0.037 0.000 1.293 29 W CA -1.287 56.068 57.345 0.015 0.000 1.204 29 W CB 0.453 29.874 29.460 -0.065 0.000 1.167 29 W HN -0.065 nan 8.180 nan 0.000 0.553 30 S N 2.498 118.357 115.700 0.266 0.000 2.661 30 S HA 0.320 4.790 4.470 -0.001 0.000 0.265 30 S C 1.324 176.025 174.600 0.168 0.000 1.225 30 S CA -0.530 57.775 58.200 0.176 0.000 0.986 30 S CB 1.278 64.555 63.200 0.129 0.000 1.008 30 S HN 0.562 nan 8.310 nan 0.000 0.565 31 R N 0.187 120.768 120.500 0.134 0.000 2.096 31 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 31 R C 1.642 178.017 176.300 0.124 0.000 1.127 31 R CA 1.941 58.122 56.100 0.134 0.000 0.968 31 R CB -0.745 29.621 30.300 0.110 0.000 0.861 31 R HN 0.865 nan 8.270 nan 0.000 0.440 32 D N 0.179 120.637 120.400 0.098 0.000 2.144 32 D HA -0.154 4.486 4.640 -0.001 0.000 0.200 32 D C 1.211 177.559 176.300 0.079 0.000 0.978 32 D CA 1.422 55.471 54.000 0.081 0.000 0.833 32 D CB -0.045 40.789 40.800 0.056 0.000 0.961 32 D HN 0.221 nan 8.370 nan 0.000 0.470 33 D N -0.383 120.056 120.400 0.064 0.000 2.123 33 D HA -0.126 4.514 4.640 -0.001 0.000 0.196 33 D C 2.263 178.484 176.300 -0.132 0.000 0.992 33 D CA 0.613 54.578 54.000 -0.058 0.000 0.833 33 D CB -0.308 40.391 40.800 -0.167 0.000 0.954 33 D HN 0.157 nan 8.370 nan 0.000 0.455 34 V N 1.467 121.418 119.914 0.061 0.000 2.332 34 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 34 V C 2.541 178.801 176.094 0.277 0.000 1.055 34 V CA 1.844 64.278 62.300 0.222 0.000 1.038 34 V CB -0.768 31.231 31.823 0.294 0.000 0.651 34 V HN 0.190 nan 8.190 nan 0.000 0.450 35 A N -0.985 121.952 122.820 0.195 0.000 1.902 35 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 35 A C 2.178 179.851 177.584 0.148 0.000 1.181 35 A CA 1.483 53.624 52.037 0.174 0.000 0.623 35 A CB -0.420 18.656 19.000 0.126 0.000 0.818 35 A HN 0.520 nan 8.150 nan 0.000 0.443 36 Q N -1.678 118.200 119.800 0.129 0.000 2.119 36 Q HA -0.201 4.139 4.340 -0.001 0.000 0.201 36 Q C 1.818 177.922 176.000 0.174 0.000 0.972 36 Q CA 1.514 57.405 55.803 0.146 0.000 0.847 36 Q CB -0.510 28.354 28.738 0.210 0.000 0.903 36 Q HN 0.937 nan 8.270 nan 0.000 0.433 37 W N 1.472 122.706 121.300 -0.111 0.000 2.358 37 W HA -0.149 4.510 4.660 -0.001 0.000 0.303 37 W C 1.668 178.303 176.519 0.193 0.000 1.208 37 W CA 1.166 58.465 57.345 -0.076 0.000 1.274 37 W CB -0.476 28.766 29.460 -0.362 0.000 1.138 37 W HN 0.056 nan 8.180 nan 0.000 0.515 38 L N 1.411 122.626 121.223 -0.014 0.000 2.046 38 L HA -0.277 4.063 4.340 -0.001 0.000 0.208 38 L C 2.950 179.765 176.870 -0.092 0.000 1.077 38 L CA 2.070 56.794 54.840 -0.193 0.000 0.747 38 L CB -1.230 40.853 42.059 0.040 0.000 0.896 38 L HN 0.019 nan 8.230 nan 0.000 0.432 39 K N 0.144 120.561 120.400 0.028 0.000 2.057 39 K HA -0.268 4.051 4.320 -0.001 0.000 0.207 39 K C 2.049 178.680 176.600 0.052 0.000 1.049 39 K CA 1.799 58.109 56.287 0.039 0.000 0.931 39 K CB -0.840 31.703 32.500 0.072 0.000 0.714 39 K HN 0.395 nan 8.250 nan 0.000 0.440 40 W N 1.831 123.095 121.300 -0.061 0.000 2.358 40 W HA -0.117 4.542 4.660 -0.001 0.000 0.303 40 W C 2.194 178.685 176.519 -0.046 0.000 1.208 40 W CA 2.724 60.048 57.345 -0.034 0.000 1.274 40 W CB -0.361 29.104 29.460 0.008 0.000 1.138 40 W HN 0.233 nan 8.180 nan 0.000 0.515 41 A N 0.114 122.864 122.820 -0.117 0.000 1.902 41 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 41 A C 1.994 179.459 177.584 -0.197 0.000 1.181 41 A CA 1.928 53.803 52.037 -0.269 0.000 0.623 41 A CB -1.167 17.599 19.000 -0.390 0.000 0.818 41 A HN 0.540 nan 8.150 nan 0.000 0.443 42 E N 0.005 120.104 120.200 -0.168 0.000 2.058 42 E HA -0.254 4.096 4.350 -0.001 0.000 0.194 42 E C 2.066 178.582 176.600 -0.140 0.000 0.997 42 E CA 1.419 57.753 56.400 -0.111 0.000 0.801 42 E CB -0.247 29.406 29.700 -0.078 0.000 0.746 42 E HN 0.721 nan 8.360 nan 0.000 0.450 43 N N 0.210 118.788 118.700 -0.204 0.000 2.135 43 N HA -0.209 4.531 4.740 -0.001 0.000 0.186 43 N C 1.925 177.226 175.510 -0.347 0.000 1.027 43 N CA 1.412 54.324 53.050 -0.230 0.000 0.849 43 N CB -0.046 38.319 38.487 -0.203 0.000 1.002 43 N HN 0.091 nan 8.380 nan 0.000 0.425 44 E N -0.044 119.798 120.200 -0.597 0.000 2.085 44 E HA -0.106 4.244 4.350 -0.001 0.000 0.194 44 E C 0.732 176.842 176.600 -0.816 0.000 0.994 44 E CA 1.482 57.380 56.400 -0.837 0.000 0.801 44 E CB -0.230 28.594 29.700 -1.459 0.000 0.743 44 E HN 0.425 nan 8.360 nan 0.000 0.453 45 F N -0.116 119.630 119.950 -0.341 0.000 2.639 45 F HA 0.322 4.849 4.527 -0.000 0.000 0.302 45 F C 0.439 176.148 175.800 -0.152 0.000 1.097 45 F CA 0.098 57.972 58.000 -0.211 0.000 1.294 45 F CB 0.327 39.217 39.000 -0.183 0.000 1.027 45 F HN -0.245 nan 8.300 nan 0.000 0.550 46 S N 1.430 117.090 115.700 -0.068 0.000 3.631 46 S HA -0.195 4.275 4.470 -0.001 0.000 0.366 46 S C 0.179 174.769 174.600 -0.018 0.000 0.993 46 S CA 0.043 58.210 58.200 -0.055 0.000 1.167 46 S CB -1.968 61.197 63.200 -0.058 0.000 0.909 46 S HN 0.268 nan 8.310 nan 0.000 0.478 47 L N 0.404 121.620 121.223 -0.010 0.000 2.439 47 L HA 0.470 4.809 4.340 -0.001 0.000 0.261 47 L C 1.145 177.998 176.870 -0.029 0.000 1.153 47 L CA -0.973 53.864 54.840 -0.005 0.000 0.808 47 L CB 0.311 42.370 42.059 -0.001 0.000 1.126 47 L HN 0.103 nan 8.230 nan 0.000 0.460 48 R N 1.076 121.556 120.500 -0.034 0.000 2.734 48 R HA 0.174 4.513 4.340 -0.001 0.000 0.266 48 R C -2.249 174.024 176.300 -0.045 0.000 1.044 48 R CA -2.395 53.662 56.100 -0.072 0.000 1.128 48 R CB -0.744 29.462 30.300 -0.156 0.000 1.010 48 R HN 0.261 nan 8.270 nan 0.000 0.461 49 P HA -0.041 nan 4.420 nan 0.000 0.258 49 P C -0.410 176.888 177.300 -0.005 0.000 1.172 49 P CA 0.747 63.831 63.100 -0.028 0.000 0.762 49 P CB 0.208 31.890 31.700 -0.030 0.000 0.764 50 I N 2.931 123.501 120.570 0.001 0.000 2.336 50 I HA 0.179 4.349 4.170 -0.001 0.000 0.292 50 I C 0.903 177.029 176.117 0.014 0.000 0.991 50 I CA -0.688 60.622 61.300 0.016 0.000 1.227 50 I CB 0.876 38.888 38.000 0.019 0.000 1.366 50 I HN 0.275 nan 8.210 nan 0.000 0.466 51 D N 3.997 124.402 120.400 0.008 0.000 2.414 51 D HA -0.026 4.613 4.640 -0.001 0.000 0.242 51 D C 1.233 177.541 176.300 0.013 0.000 1.129 51 D CA 0.136 54.138 54.000 0.003 0.000 0.885 51 D CB 1.300 42.093 40.800 -0.012 0.000 1.198 51 D HN 0.642 nan 8.370 nan 0.000 0.437 52 S N 2.568 118.280 115.700 0.021 0.000 2.474 52 S HA -0.199 4.271 4.470 -0.001 0.000 0.235 52 S C 1.157 175.783 174.600 0.043 0.000 0.997 52 S CA 0.559 58.783 58.200 0.041 0.000 0.949 52 S CB -0.202 63.020 63.200 0.036 0.000 0.766 52 S HN 0.642 nan 8.310 nan 0.000 0.517 53 N N 0.750 119.456 118.700 0.011 0.000 2.251 53 N HA 0.070 4.809 4.740 -0.001 0.000 0.217 53 N C 0.632 176.106 175.510 -0.060 0.000 1.124 53 N CA 0.372 53.420 53.050 -0.003 0.000 0.843 53 N CB -0.743 37.736 38.487 -0.012 0.000 1.024 53 N HN 0.253 nan 8.380 nan 0.000 0.501 54 T N -0.042 114.456 114.554 -0.095 0.000 2.720 54 T HA -0.011 4.338 4.350 -0.001 0.000 0.268 54 T C -0.257 174.081 174.700 -0.604 0.000 1.037 54 T CA 1.255 63.148 62.100 -0.346 0.000 1.144 54 T CB -0.260 68.404 68.868 -0.340 0.000 0.864 54 T HN 0.323 nan 8.240 nan 0.000 0.444 55 F N 1.330 121.291 119.950 0.018 0.000 2.824 55 F HA 0.405 4.932 4.527 -0.001 0.000 0.375 55 F C 0.217 176.051 175.800 0.057 0.000 1.190 55 F CA -1.017 56.998 58.000 0.025 0.000 1.180 55 F CB 0.981 40.007 39.000 0.044 0.000 1.477 55 F HN -0.059 nan 8.300 nan 0.000 0.542 59 G N 0.406 109.284 108.800 0.130 0.000 2.422 59 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.218 59 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.218 59 G C 1.176 176.016 174.900 -0.099 0.000 1.146 59 G CA 1.106 46.215 45.100 0.014 0.000 0.769 59 G HN 0.657 nan 8.290 nan 0.000 0.547 60 K N 0.495 120.851 120.400 -0.073 0.000 2.103 60 K HA -0.019 4.300 4.320 -0.001 0.000 0.207 60 K C 2.787 179.361 176.600 -0.043 0.000 1.048 60 K CA 1.231 57.463 56.287 -0.091 0.000 0.930 60 K CB -0.256 32.207 32.500 -0.062 0.000 0.716 60 K HN 0.240 nan 8.250 nan 0.000 0.444 61 A N 1.146 123.969 122.820 0.005 0.000 1.898 61 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 61 A C 2.017 179.636 177.584 0.059 0.000 1.181 61 A CA 1.089 53.150 52.037 0.040 0.000 0.620 61 A CB -0.576 18.465 19.000 0.067 0.000 0.819 61 A HN 0.357 nan 8.150 nan 0.000 0.442 62 L N -0.094 121.157 121.223 0.047 0.000 2.079 62 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 62 L C 2.139 179.050 176.870 0.068 0.000 1.081 62 L CA 1.632 56.505 54.840 0.055 0.000 0.752 62 L CB -0.390 41.652 42.059 -0.028 0.000 0.896 62 L HN 0.410 nan 8.230 nan 0.000 0.433 63 L N -1.355 119.846 121.223 -0.036 0.000 2.456 63 L HA -0.171 4.169 4.340 -0.001 0.000 0.224 63 L C 2.117 178.995 176.870 0.013 0.000 1.148 63 L CA 0.555 55.355 54.840 -0.066 0.000 0.825 63 L CB -0.354 41.608 42.059 -0.161 0.000 0.937 63 L HN 0.323 nan 8.230 nan 0.000 0.450 64 L N -0.741 120.514 121.223 0.054 0.000 2.446 64 L HA 0.050 4.390 4.340 -0.001 0.000 0.219 64 L C 0.942 177.895 176.870 0.139 0.000 1.116 64 L CA -0.067 54.816 54.840 0.073 0.000 0.844 64 L CB 0.045 42.138 42.059 0.057 0.000 0.970 64 L HN 0.162 nan 8.230 nan 0.000 0.457 65 L N 0.134 121.492 121.223 0.225 0.000 2.452 65 L HA 0.115 4.454 4.340 -0.001 0.000 0.267 65 L C 0.879 177.957 176.870 0.346 0.000 1.188 65 L CA -0.144 54.891 54.840 0.325 0.000 0.821 65 L CB 0.641 42.998 42.059 0.495 0.000 1.102 65 L HN 0.170 nan 8.230 nan 0.000 0.470 66 T N -1.789 112.924 114.554 0.265 0.000 2.897 66 T HA 0.192 4.542 4.350 -0.001 0.000 0.278 66 T C 0.816 175.486 174.700 -0.049 0.000 0.981 66 T CA -0.813 61.347 62.100 0.099 0.000 0.973 66 T CB 1.636 70.526 68.868 0.037 0.000 1.092 66 T HN 0.616 nan 8.240 nan 0.000 0.543 67 K N 0.025 120.065 120.400 -0.599 0.000 2.097 67 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 67 K C 2.222 178.689 176.600 -0.223 0.000 1.049 67 K CA 1.545 57.312 56.287 -0.866 0.000 0.933 67 K CB -0.156 31.680 32.500 -1.106 0.000 0.717 67 K HN 0.841 nan 8.250 nan 0.000 0.442 68 E N 0.537 120.649 120.200 -0.147 0.000 2.077 68 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 68 E C 1.138 177.752 176.600 0.023 0.000 0.989 68 E CA 1.666 57.998 56.400 -0.112 0.000 0.800 68 E CB 0.022 29.681 29.700 -0.069 0.000 0.746 68 E HN 0.304 nan 8.360 nan 0.000 0.452 69 D N -0.055 120.467 120.400 0.203 0.000 2.117 69 D HA -0.163 4.477 4.640 -0.001 0.000 0.197 69 D C 1.704 178.217 176.300 0.356 0.000 0.987 69 D CA 0.895 55.093 54.000 0.329 0.000 0.829 69 D CB -0.422 40.578 40.800 0.333 0.000 0.961 69 D HN 0.240 nan 8.370 nan 0.000 0.460 70 F N 1.251 121.325 119.950 0.207 0.000 2.171 70 F HA -0.066 4.461 4.527 -0.001 0.000 0.300 70 F C 2.486 178.376 175.800 0.151 0.000 1.090 70 F CA 0.965 59.156 58.000 0.318 0.000 1.293 70 F CB -0.174 39.040 39.000 0.356 0.000 1.013 70 F HN -0.138 nan 8.300 nan 0.000 0.486 71 R N -1.470 119.142 120.500 0.185 0.000 2.092 71 R HA -0.161 4.179 4.340 -0.001 0.000 0.231 71 R C 2.111 178.383 176.300 -0.047 0.000 1.119 71 R CA 1.516 57.615 56.100 -0.002 0.000 0.970 71 R CB -0.648 29.553 30.300 -0.165 0.000 0.864 71 R HN 0.335 nan 8.270 nan 0.000 0.440 72 Y N 0.135 120.452 120.300 0.028 0.000 2.220 72 Y HA -0.119 4.430 4.550 -0.001 0.000 0.291 72 Y C 2.484 178.344 175.900 -0.067 0.000 1.129 72 Y CA 0.956 59.044 58.100 -0.020 0.000 1.161 72 Y CB 0.120 38.573 38.460 -0.012 0.000 0.997 72 Y HN -0.049 nan 8.280 nan 0.000 0.522 73 R N -0.824 119.712 120.500 0.060 0.000 2.115 73 R HA -0.029 4.311 4.340 -0.001 0.000 0.226 73 R C 0.719 176.922 176.300 -0.161 0.000 1.100 73 R CA 1.088 57.092 56.100 -0.161 0.000 0.980 73 R CB 0.036 30.049 30.300 -0.478 0.000 0.875 73 R HN -0.083 nan 8.270 nan 0.000 0.445 74 S N 0.151 115.820 115.700 -0.052 0.000 2.259 74 S HA 0.296 4.766 4.470 -0.001 0.000 0.181 74 S C -2.279 172.326 174.600 0.009 0.000 1.589 74 S CA -1.706 56.495 58.200 0.002 0.000 1.234 74 S CB 1.081 64.336 63.200 0.091 0.000 1.119 74 S HN -0.140 nan 8.310 nan 0.000 0.458 75 P HA -0.099 nan 4.420 nan 0.000 0.219 75 P C 0.959 178.145 177.300 -0.191 0.000 1.146 75 P CA 1.090 64.089 63.100 -0.169 0.000 0.808 75 P CB 0.063 31.596 31.700 -0.279 0.000 0.779 76 H N -2.213 116.870 119.070 0.022 0.000 2.497 76 H HA 0.281 4.837 4.556 -0.000 0.000 0.282 76 H C 0.849 176.196 175.328 0.030 0.000 1.003 76 H CA 1.044 57.103 56.048 0.020 0.000 1.307 76 H CB 0.256 30.024 29.762 0.011 0.000 1.437 76 H HN 0.079 nan 8.280 nan 0.000 0.544 77 S N -0.437 115.358 115.700 0.159 0.000 3.009 77 S HA 0.166 4.636 4.470 -0.001 0.000 0.254 77 S C 1.907 176.611 174.600 0.174 0.000 1.004 77 S CA 0.185 58.463 58.200 0.131 0.000 1.119 77 S CB 1.000 64.263 63.200 0.105 0.000 1.075 77 S HN 0.467 nan 8.310 nan 0.000 0.618 78 G N 2.720 111.635 108.800 0.192 0.000 2.446 78 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.217 78 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.217 78 G C 1.016 176.098 174.900 0.303 0.000 1.168 78 G CA 1.177 46.468 45.100 0.319 0.000 0.771 78 G HN 0.398 nan 8.290 nan 0.000 0.551 79 D N 0.801 121.294 120.400 0.155 0.000 2.097 79 D HA -0.050 4.590 4.640 -0.001 0.000 0.195 79 D C 2.482 178.847 176.300 0.108 0.000 0.989 79 D CA 1.161 55.227 54.000 0.111 0.000 0.827 79 D CB -0.273 40.557 40.800 0.051 0.000 0.966 79 D HN 0.348 nan 8.370 nan 0.000 0.456 80 E N 0.612 120.851 120.200 0.065 0.000 2.058 80 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 80 E C 2.365 178.955 176.600 -0.017 0.000 0.997 80 E CA 0.568 56.947 56.400 -0.036 0.000 0.801 80 E CB -0.288 29.369 29.700 -0.073 0.000 0.746 80 E HN 0.242 nan 8.360 nan 0.000 0.450 81 L N -0.519 120.791 121.223 0.145 0.000 2.056 81 L HA -0.180 4.160 4.340 -0.001 0.000 0.207 81 L C 2.381 179.481 176.870 0.384 0.000 1.078 81 L CA 1.239 56.261 54.840 0.302 0.000 0.749 81 L CB -0.412 41.942 42.059 0.492 0.000 0.901 81 L HN 0.210 nan 8.230 nan 0.000 0.433 82 Y N 0.977 121.292 120.300 0.024 0.000 2.145 82 Y HA -0.237 4.312 4.550 -0.001 0.000 0.286 82 Y C 2.631 178.404 175.900 -0.212 0.000 1.145 82 Y CA 1.586 59.349 58.100 -0.563 0.000 1.148 82 Y CB 0.061 38.120 38.460 -0.668 0.000 0.981 82 Y HN 0.110 nan 8.280 nan 0.000 0.507 83 E N -0.003 120.201 120.200 0.007 0.000 2.150 83 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 83 E C 2.158 178.782 176.600 0.041 0.000 0.985 83 E CA 0.908 57.319 56.400 0.019 0.000 0.814 83 E CB -0.570 29.181 29.700 0.085 0.000 0.752 83 E HN 0.486 nan 8.360 nan 0.000 0.466 84 L N 0.857 122.075 121.223 -0.008 0.000 2.046 84 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 84 L C 2.210 179.202 176.870 0.203 0.000 1.077 84 L CA 1.264 56.140 54.840 0.060 0.000 0.747 84 L CB -0.683 41.412 42.059 0.059 0.000 0.896 84 L HN 0.110 nan 8.230 nan 0.000 0.432 85 L N -0.518 120.783 121.223 0.131 0.000 2.083 85 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 85 L C 2.436 179.166 176.870 -0.233 0.000 1.083 85 L CA 1.668 56.430 54.840 -0.130 0.000 0.752 85 L CB -0.849 41.014 42.059 -0.327 0.000 0.899 85 L HN 0.366 nan 8.230 nan 0.000 0.433 86 Q N -0.861 118.771 119.800 -0.280 0.000 2.084 86 Q HA -0.217 4.123 4.340 -0.001 0.000 0.202 86 Q C 2.266 178.194 176.000 -0.119 0.000 0.978 86 Q CA 1.910 57.562 55.803 -0.252 0.000 0.844 86 Q CB -0.702 27.883 28.738 -0.256 0.000 0.898 86 Q HN 0.638 nan 8.270 nan 0.000 0.426 87 H N 0.226 119.243 119.070 -0.088 0.000 2.389 87 H HA 0.019 4.575 4.556 -0.000 0.000 0.299 87 H C 2.057 177.380 175.328 -0.009 0.000 1.081 87 H CA 1.184 57.221 56.048 -0.019 0.000 1.345 87 H CB -0.173 29.614 29.762 0.042 0.000 1.393 87 H HN 0.142 nan 8.280 nan 0.000 0.520 88 I N -0.058 120.576 120.570 0.106 0.000 2.226 88 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 88 I C 1.870 177.942 176.117 -0.076 0.000 1.100 88 I CA 1.016 62.332 61.300 0.028 0.000 1.374 88 I CB -0.209 37.792 38.000 0.000 0.000 1.057 88 I HN 0.202 nan 8.210 nan 0.000 0.413 89 L N 0.506 121.639 121.223 -0.149 0.000 2.046 89 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 89 L C 2.614 179.432 176.870 -0.088 0.000 1.077 89 L CA 1.422 56.160 54.840 -0.170 0.000 0.747 89 L CB -0.548 41.378 42.059 -0.221 0.000 0.896 89 L HN 0.218 nan 8.230 nan 0.000 0.432 90 K N 0.033 120.385 120.400 -0.079 0.000 2.057 90 K HA -0.252 4.068 4.320 -0.001 0.000 0.207 90 K C 2.212 178.834 176.600 0.036 0.000 1.049 90 K CA 1.417 57.677 56.287 -0.045 0.000 0.931 90 K CB -0.039 32.394 32.500 -0.113 0.000 0.714 90 K HN 0.263 nan 8.250 nan 0.000 0.440 91 Q N 0.154 119.979 119.800 0.041 0.000 2.084 91 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 91 Q C 1.965 178.062 176.000 0.162 0.000 0.978 91 Q CA 1.183 57.043 55.803 0.094 0.000 0.844 91 Q CB 0.099 28.881 28.738 0.072 0.000 0.898 91 Q HN 0.188 nan 8.270 nan 0.000 0.426 92 R N 0.772 121.333 120.500 0.102 0.000 2.092 92 R HA -0.096 4.244 4.340 -0.001 0.000 0.231 92 R C 1.769 178.229 176.300 0.267 0.000 1.119 92 R CA 1.281 57.480 56.100 0.165 0.000 0.970 92 R CB -0.584 29.734 30.300 0.031 0.000 0.864 92 R HN 0.441 nan 8.270 nan 0.000 0.440 93 D N -0.300 120.209 120.400 0.182 0.000 2.104 93 D HA -0.179 4.461 4.640 -0.001 0.000 0.194 93 D C 1.839 178.350 176.300 0.352 0.000 0.994 93 D CA 1.078 55.231 54.000 0.256 0.000 0.830 93 D CB -0.398 40.486 40.800 0.139 0.000 0.959 93 D HN 0.387 nan 8.370 nan 0.000 0.452 94 H N 0.249 119.439 119.070 0.199 0.000 2.353 94 H HA -0.147 4.408 4.556 -0.001 0.000 0.300 94 H C 2.110 177.637 175.328 0.332 0.000 1.090 94 H CA 1.504 57.669 56.048 0.194 0.000 1.327 94 H CB -0.183 29.626 29.762 0.078 0.000 1.383 94 H HN 0.316 nan 8.280 nan 0.000 0.508 95 H N -0.272 118.935 119.070 0.228 0.000 2.387 95 H HA -0.134 4.422 4.556 -0.001 0.000 0.299 95 H C 1.755 177.082 175.328 -0.001 0.000 1.099 95 H CA 1.581 57.736 56.048 0.177 0.000 1.315 95 H CB 0.086 29.931 29.762 0.138 0.000 1.380 95 H HN 0.573 nan 8.280 nan 0.000 0.513 96 H N -1.693 117.377 119.070 0.001 0.000 2.525 96 H HA 0.003 4.558 4.556 -0.000 0.000 0.275 96 H C 1.028 176.032 175.328 -0.540 0.000 0.984 96 H CA 0.484 56.360 56.048 -0.287 0.000 1.264 96 H CB 0.550 30.116 29.762 -0.326 0.000 1.432 96 H HN 0.543 nan 8.280 nan 0.000 0.549 97 H N -0.352 118.729 119.070 0.019 0.000 2.755 97 H HA 0.034 4.590 4.556 -0.000 0.000 0.273 97 H C 0.835 176.056 175.328 -0.178 0.000 1.055 97 H CA -0.061 55.952 56.048 -0.058 0.000 1.191 97 H CB 0.793 30.550 29.762 -0.008 0.000 1.536 97 H HN 0.486 nan 8.280 nan 0.000 0.529 98 H N -0.039 118.855 119.070 -0.292 0.000 2.499 98 H HA 0.210 4.765 4.556 -0.001 0.000 0.352 98 H C -0.273 174.881 175.328 -0.290 0.000 1.237 98 H CA -0.355 55.432 56.048 -0.434 0.000 1.343 98 H CB 0.981 30.337 29.762 -0.677 0.000 1.578 98 H HN 0.063 nan 8.280 nan 0.000 0.577 99 H N 0.000 118.997 119.070 -0.122 0.000 2.539 99 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 99 H CA 0.000 55.958 56.048 -0.151 0.000 1.023 99 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 99 H HN 0.000 nan 8.280 nan 0.000 0.496