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 3gq0_1_B DATA FIRST_RESID 36 DATA SEQUENCE QKPSLYRVLI LNDDYTPMEF VVYVLERFFN KSREDATRIM LHVHQNGVGV DATA SEQUENCE CGVYTYEVAE TKVAQVIDSA RRHQHPLQCT MEKD 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 36 Q HA 0.000 nan 4.340 nan 0.000 0.214 36 Q C 0.000 176.011 176.000 0.018 0.000 1.003 36 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 36 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 37 K N 2.898 123.311 120.400 0.021 0.000 2.484 37 K HA 0.551 4.877 4.320 0.011 0.000 0.280 37 K C -1.347 175.276 176.600 0.037 0.000 1.013 37 K CA -0.132 56.175 56.287 0.033 0.000 1.029 37 K CB -0.679 31.843 32.500 0.036 0.000 0.902 37 K HN 0.837 nan 8.250 nan 0.000 0.481 38 P HA 0.051 nan 4.420 nan 0.000 0.268 38 P C -0.040 177.308 177.300 0.081 0.000 1.205 38 P CA -0.092 63.045 63.100 0.062 0.000 0.771 38 P CB 0.461 32.209 31.700 0.079 0.000 0.858 39 S N 2.917 118.648 115.700 0.051 0.000 2.643 39 S HA -0.042 4.435 4.470 0.011 0.000 0.310 39 S C 0.567 175.217 174.600 0.083 0.000 1.253 39 S CA -0.280 57.919 58.200 -0.002 0.000 1.047 39 S CB -0.354 62.769 63.200 -0.129 0.000 0.767 39 S HN 0.321 nan 8.310 nan 0.000 0.498 40 L N 2.065 123.306 121.223 0.031 0.000 2.456 40 L HA 0.455 4.801 4.340 0.011 0.000 0.257 40 L C -0.478 176.416 176.870 0.040 0.000 1.162 40 L CA -0.797 54.122 54.840 0.133 0.000 0.808 40 L CB 0.282 42.381 42.059 0.066 0.000 1.136 40 L HN 0.718 nan 8.230 nan 0.000 0.466 41 Y N -0.064 120.310 120.300 0.123 0.000 2.425 41 Y HA 0.384 4.940 4.550 0.010 0.000 0.344 41 Y C -0.149 175.815 175.900 0.107 0.000 0.969 41 Y CA -0.978 57.202 58.100 0.134 0.000 1.052 41 Y CB 1.590 40.178 38.460 0.214 0.000 1.215 41 Y HN 0.450 nan 8.280 nan 0.000 0.451 42 R N 1.394 121.996 120.500 0.169 0.000 2.349 42 R HA 0.732 5.078 4.340 0.011 0.000 0.299 42 R C -1.487 174.913 176.300 0.166 0.000 1.027 42 R CA -0.747 55.415 56.100 0.103 0.000 0.958 42 R CB 0.882 31.192 30.300 0.017 0.000 1.047 42 R HN 0.364 nan 8.270 nan 0.000 0.468 43 V N 5.262 125.281 119.914 0.175 0.000 2.407 43 V HA 0.317 4.444 4.120 0.011 0.000 0.278 43 V C 0.112 176.219 176.094 0.023 0.000 1.037 43 V CA -0.638 61.768 62.300 0.176 0.000 0.900 43 V CB 1.052 33.097 31.823 0.370 0.000 0.983 43 V HN 0.596 nan 8.190 nan 0.000 0.459 44 L N 6.165 127.412 121.223 0.039 0.000 2.346 44 L HA 0.708 5.055 4.340 0.011 0.000 0.274 44 L C -0.387 176.490 176.870 0.011 0.000 1.007 44 L CA -0.714 54.128 54.840 0.003 0.000 0.818 44 L CB 1.948 44.026 42.059 0.032 0.000 1.284 44 L HN 0.595 nan 8.230 nan 0.000 0.424 45 I N 0.370 120.936 120.570 -0.007 0.000 2.474 45 I HA 0.574 4.750 4.170 0.011 0.000 0.294 45 I C -0.834 175.304 176.117 0.036 0.000 1.005 45 I CA -0.790 60.528 61.300 0.029 0.000 1.113 45 I CB 1.749 39.767 38.000 0.029 0.000 1.289 45 I HN 0.431 nan 8.210 nan 0.000 0.436 46 L N 3.846 125.099 121.223 0.050 0.000 2.343 46 L HA 0.424 4.771 4.340 0.011 0.000 0.275 46 L C 0.179 177.075 176.870 0.044 0.000 1.056 46 L CA -0.587 54.276 54.840 0.039 0.000 0.804 46 L CB 1.181 43.265 42.059 0.042 0.000 1.203 46 L HN 0.652 nan 8.230 nan 0.000 0.440 47 N N 1.157 119.868 118.700 0.018 0.000 2.482 47 N HA 0.251 4.997 4.740 0.011 0.000 0.260 47 N C -1.228 174.297 175.510 0.025 0.000 1.236 47 N CA -0.021 53.037 53.050 0.014 0.000 0.938 47 N CB 0.725 39.184 38.487 -0.047 0.000 1.128 47 N HN 0.706 nan 8.380 nan 0.000 0.448 48 D N -1.233 119.189 120.400 0.036 0.000 2.639 48 D HA 0.279 4.925 4.640 0.011 0.000 0.271 48 D C -1.132 175.148 176.300 -0.033 0.000 1.254 48 D CA -0.613 53.411 54.000 0.040 0.000 0.810 48 D CB 0.517 41.399 40.800 0.137 0.000 1.351 48 D HN 0.245 nan 8.370 nan 0.000 0.427 49 D N -0.605 119.674 120.400 -0.201 0.000 2.388 49 D HA 0.141 4.787 4.640 0.011 0.000 0.221 49 D C -0.136 175.756 176.300 -0.680 0.000 1.133 49 D CA 0.304 54.032 54.000 -0.455 0.000 0.831 49 D CB 0.146 40.588 40.800 -0.596 0.000 0.962 49 D HN 0.397 nan 8.370 nan 0.000 0.502 50 Y N -0.435 119.886 120.300 0.035 0.000 2.640 50 Y HA 0.094 4.655 4.550 0.020 0.000 0.274 50 Y C 1.141 177.037 175.900 -0.006 0.000 1.164 50 Y CA -0.188 57.930 58.100 0.030 0.000 1.189 50 Y CB -0.110 38.377 38.460 0.045 0.000 1.333 50 Y HN -0.267 nan 8.280 nan 0.000 0.494 51 T N 5.251 119.878 114.554 0.122 0.000 2.829 51 T HA 0.141 4.498 4.350 0.011 0.000 0.293 51 T C -2.460 172.184 174.700 -0.093 0.000 0.970 51 T CA -0.854 61.207 62.100 -0.066 0.000 1.168 51 T CB 0.397 69.305 68.868 0.066 0.000 0.911 51 T HN -0.119 nan 8.240 nan 0.000 0.535 52 P HA 0.160 nan 4.420 nan 0.000 0.269 52 P C 1.002 178.302 177.300 0.000 0.000 1.209 52 P CA -0.173 62.871 63.100 -0.094 0.000 0.776 52 P CB 0.494 32.125 31.700 -0.114 0.000 0.876 53 M N 0.825 120.426 119.600 0.002 0.000 2.117 53 M HA -0.179 4.307 4.480 0.011 0.000 0.262 53 M C 1.722 178.047 176.300 0.042 0.000 1.065 53 M CA 1.722 57.027 55.300 0.010 0.000 1.114 53 M CB -0.472 32.105 32.600 -0.038 0.000 1.361 53 M HN 0.422 nan 8.290 nan 0.000 0.408 54 E N -0.013 120.217 120.200 0.050 0.000 2.118 54 E HA -0.198 4.159 4.350 0.011 0.000 0.195 54 E C 1.760 178.436 176.600 0.128 0.000 0.992 54 E CA 1.317 57.762 56.400 0.075 0.000 0.804 54 E CB -0.384 29.356 29.700 0.068 0.000 0.741 54 E HN 0.468 nan 8.360 nan 0.000 0.458 55 F N 0.850 120.788 119.950 -0.019 0.000 2.186 55 F HA -0.173 4.358 4.527 0.008 0.000 0.299 55 F C 2.167 178.039 175.800 0.119 0.000 1.090 55 F CA 0.833 58.834 58.000 0.001 0.000 1.307 55 F CB -0.168 38.743 39.000 -0.148 0.000 1.019 55 F HN -0.196 nan 8.300 nan 0.000 0.489 56 V N -0.466 119.485 119.914 0.061 0.000 2.343 56 V HA -0.286 3.840 4.120 0.011 0.000 0.247 56 V C 2.409 178.497 176.094 -0.010 0.000 1.051 56 V CA 1.648 63.955 62.300 0.011 0.000 1.036 56 V CB -0.897 30.970 31.823 0.073 0.000 0.654 56 V HN 0.250 nan 8.190 nan 0.000 0.451 57 V N -0.511 119.416 119.914 0.022 0.000 2.295 57 V HA -0.322 3.805 4.120 0.011 0.000 0.246 57 V C 2.267 178.367 176.094 0.011 0.000 1.049 57 V CA 2.616 64.930 62.300 0.024 0.000 1.024 57 V CB -0.866 30.979 31.823 0.037 0.000 0.648 57 V HN 0.689 nan 8.190 nan 0.000 0.447 58 Y N 0.785 121.012 120.300 -0.121 0.000 2.114 58 Y HA -0.265 4.290 4.550 0.009 0.000 0.282 58 Y C 2.359 178.136 175.900 -0.204 0.000 1.165 58 Y CA 2.080 60.084 58.100 -0.161 0.000 1.148 58 Y CB -0.491 37.861 38.460 -0.179 0.000 0.972 58 Y HN 0.039 nan 8.280 nan 0.000 0.504 59 V N 0.732 120.467 119.914 -0.299 0.000 2.332 59 V HA -0.336 3.791 4.120 0.011 0.000 0.248 59 V C 2.484 178.613 176.094 0.058 0.000 1.055 59 V CA 2.185 64.385 62.300 -0.166 0.000 1.038 59 V CB -0.757 31.023 31.823 -0.072 0.000 0.651 59 V HN 0.488 nan 8.190 nan 0.000 0.450 60 L N -0.561 120.720 121.223 0.097 0.000 2.056 60 L HA -0.164 4.182 4.340 0.011 0.000 0.207 60 L C 2.556 179.486 176.870 0.100 0.000 1.078 60 L CA 1.586 56.563 54.840 0.230 0.000 0.749 60 L CB -0.596 41.523 42.059 0.099 0.000 0.901 60 L HN 0.366 nan 8.230 nan 0.000 0.433 61 E N -0.290 119.873 120.200 -0.062 0.000 2.077 61 E HA -0.258 4.098 4.350 0.011 0.000 0.193 61 E C 2.222 178.672 176.600 -0.250 0.000 0.989 61 E CA 1.054 57.381 56.400 -0.122 0.000 0.800 61 E CB 0.000 29.618 29.700 -0.137 0.000 0.746 61 E HN 0.240 nan 8.360 nan 0.000 0.452 62 R N 0.216 120.419 120.500 -0.494 0.000 2.055 62 R HA -0.084 4.262 4.340 0.011 0.000 0.228 62 R C 1.555 177.392 176.300 -0.772 0.000 1.143 62 R CA 1.561 57.158 56.100 -0.838 0.000 0.945 62 R CB -0.209 29.169 30.300 -1.536 0.000 0.841 62 R HN 0.091 nan 8.270 nan 0.000 0.429 63 F N -1.947 117.767 119.950 -0.393 0.000 2.731 63 F HA 0.280 4.813 4.527 0.009 0.000 0.298 63 F C 0.539 175.855 175.800 -0.807 0.000 1.106 63 F CA -0.052 57.578 58.000 -0.618 0.000 1.329 63 F CB 0.513 39.032 39.000 -0.801 0.000 1.100 63 F HN -0.053 nan 8.300 nan 0.000 0.592 64 F N -0.964 119.017 119.950 0.052 0.000 2.729 64 F HA 0.291 4.825 4.527 0.012 0.000 0.315 64 F C 0.624 176.462 175.800 0.063 0.000 1.102 64 F CA -0.551 57.509 58.000 0.100 0.000 1.204 64 F CB -0.207 38.874 39.000 0.136 0.000 1.052 64 F HN -0.200 nan 8.300 nan 0.000 0.551 65 N N 1.102 119.857 118.700 0.092 0.000 2.776 65 N HA -0.176 4.571 4.740 0.011 0.000 0.249 65 N C -0.709 174.836 175.510 0.060 0.000 1.111 65 N CA 0.409 53.488 53.050 0.048 0.000 0.711 65 N CB -0.618 37.917 38.487 0.081 0.000 1.065 65 N HN 0.038 nan 8.380 nan 0.000 0.556 66 K N 0.385 120.823 120.400 0.063 0.000 2.172 66 K HA 0.338 4.664 4.320 0.011 0.000 0.276 66 K C 0.787 177.393 176.600 0.010 0.000 1.013 66 K CA -0.361 55.952 56.287 0.044 0.000 0.913 66 K CB 1.025 33.558 32.500 0.054 0.000 1.055 66 K HN 0.336 nan 8.250 nan 0.000 0.461 67 S N 1.221 116.925 115.700 0.007 0.000 2.576 67 S HA 0.051 4.527 4.470 0.011 0.000 0.272 67 S C 1.291 175.891 174.600 -0.000 0.000 1.352 67 S CA -0.337 57.862 58.200 -0.001 0.000 1.021 67 S CB 1.020 64.220 63.200 -0.000 0.000 0.887 67 S HN 0.708 nan 8.310 nan 0.000 0.542 68 R N 0.540 121.039 120.500 -0.001 0.000 2.105 68 R HA -0.154 4.192 4.340 0.011 0.000 0.239 68 R C 2.204 178.506 176.300 0.005 0.000 1.135 68 R CA 1.644 57.746 56.100 0.003 0.000 0.967 68 R CB -0.316 29.987 30.300 0.006 0.000 0.861 68 R HN 0.873 nan 8.270 nan 0.000 0.442 69 E N 0.608 120.809 120.200 0.003 0.000 2.072 69 E HA -0.185 4.171 4.350 0.011 0.000 0.191 69 E C 0.989 177.589 176.600 0.001 0.000 0.985 69 E CA 1.478 57.879 56.400 0.002 0.000 0.801 69 E CB -0.044 29.656 29.700 -0.000 0.000 0.750 69 E HN 0.372 nan 8.360 nan 0.000 0.452 70 D N 0.161 120.561 120.400 -0.000 0.000 2.183 70 D HA -0.048 4.599 4.640 0.011 0.000 0.203 70 D C 1.746 178.046 176.300 0.000 0.000 0.969 70 D CA 1.166 55.164 54.000 -0.003 0.000 0.842 70 D CB -0.187 40.611 40.800 -0.002 0.000 0.957 70 D HN 0.243 nan 8.370 nan 0.000 0.484 71 A N 0.431 123.255 122.820 0.007 0.000 1.873 71 A HA -0.148 4.179 4.320 0.011 0.000 0.215 71 A C 2.350 179.942 177.584 0.013 0.000 1.186 71 A CA 1.950 53.994 52.037 0.012 0.000 0.616 71 A CB -0.920 18.087 19.000 0.012 0.000 0.823 71 A HN 0.184 nan 8.150 nan 0.000 0.442 72 T N -0.505 114.055 114.554 0.011 0.000 2.720 72 T HA -0.193 4.164 4.350 0.011 0.000 0.268 72 T C 2.060 176.771 174.700 0.017 0.000 1.037 72 T CA 1.625 63.731 62.100 0.011 0.000 1.144 72 T CB -0.284 68.588 68.868 0.006 0.000 0.864 72 T HN 0.603 nan 8.240 nan 0.000 0.444 73 R N 0.740 121.248 120.500 0.014 0.000 2.073 73 R HA -0.041 4.305 4.340 0.011 0.000 0.234 73 R C 2.403 178.730 176.300 0.045 0.000 1.134 73 R CA 1.494 57.606 56.100 0.021 0.000 0.952 73 R CB -0.453 29.847 30.300 -0.001 0.000 0.850 73 R HN 0.389 nan 8.270 nan 0.000 0.433 74 I N 0.878 121.463 120.570 0.025 0.000 2.252 74 I HA -0.290 3.886 4.170 0.011 0.000 0.245 74 I C 2.791 178.961 176.117 0.088 0.000 1.102 74 I CA 0.996 62.322 61.300 0.042 0.000 1.385 74 I CB -0.344 37.648 38.000 -0.013 0.000 1.064 74 I HN 0.364 nan 8.210 nan 0.000 0.414 75 M N 1.146 120.779 119.600 0.055 0.000 2.080 75 M HA -0.221 4.265 4.480 0.011 0.000 0.260 75 M C 2.309 178.656 176.300 0.078 0.000 1.068 75 M CA 2.108 57.443 55.300 0.057 0.000 1.109 75 M CB -0.539 32.081 32.600 0.033 0.000 1.342 75 M HN 0.219 nan 8.290 nan 0.000 0.405 76 L N -0.923 120.342 121.223 0.070 0.000 2.093 76 L HA -0.222 4.125 4.340 0.011 0.000 0.208 76 L C 2.595 179.540 176.870 0.125 0.000 1.085 76 L CA 1.478 56.365 54.840 0.078 0.000 0.755 76 L CB -0.994 41.093 42.059 0.046 0.000 0.904 76 L HN 0.447 nan 8.230 nan 0.000 0.435 77 H N -0.403 118.689 119.070 0.036 0.000 2.387 77 H HA -0.129 4.435 4.556 0.014 0.000 0.299 77 H C 2.065 177.411 175.328 0.030 0.000 1.090 77 H CA 1.700 57.763 56.048 0.025 0.000 1.332 77 H CB 0.043 29.806 29.762 0.002 0.000 1.386 77 H HN -0.002 nan 8.280 nan 0.000 0.516 78 V N 0.276 120.199 119.914 0.015 0.000 2.358 78 V HA -0.254 3.873 4.120 0.011 0.000 0.246 78 V C 2.275 178.347 176.094 -0.037 0.000 1.047 78 V CA 2.264 64.542 62.300 -0.036 0.000 1.035 78 V CB -0.735 31.116 31.823 0.047 0.000 0.658 78 V HN 0.595 nan 8.190 nan 0.000 0.452 79 H N -0.218 118.814 119.070 -0.062 0.000 2.387 79 H HA -0.181 4.369 4.556 -0.010 0.000 0.299 79 H C 2.331 177.612 175.328 -0.078 0.000 1.090 79 H CA 2.292 58.307 56.048 -0.054 0.000 1.332 79 H CB 0.167 29.910 29.762 -0.031 0.000 1.386 79 H HN 0.459 nan 8.280 nan 0.000 0.516 80 Q N -0.798 118.964 119.800 -0.064 0.000 2.259 80 Q HA -0.023 4.323 4.340 0.011 0.000 0.201 80 Q C 1.845 177.738 176.000 -0.180 0.000 0.938 80 Q CA 0.720 56.457 55.803 -0.110 0.000 0.872 80 Q CB 0.238 28.952 28.738 -0.039 0.000 0.971 80 Q HN 0.538 nan 8.270 nan 0.000 0.494 81 N N -1.716 116.818 118.700 -0.277 0.000 2.356 81 N HA -0.002 4.744 4.740 0.011 0.000 0.178 81 N C 0.802 176.199 175.510 -0.189 0.000 1.075 81 N CA 0.747 53.626 53.050 -0.286 0.000 0.889 81 N CB 0.665 38.817 38.487 -0.558 0.000 0.999 81 N HN 0.349 nan 8.380 nan 0.000 0.464 82 G N 0.725 109.423 108.800 -0.170 0.000 2.253 82 G HA2 -0.236 3.731 3.960 0.011 0.000 0.251 82 G HA3 -0.236 3.731 3.960 0.011 0.000 0.251 82 G C -0.120 174.739 174.900 -0.068 0.000 0.998 82 G CA 0.520 45.556 45.100 -0.107 0.000 0.621 82 G HN 0.399 nan 8.290 nan 0.000 0.524 83 V N -0.409 119.456 119.914 -0.082 0.000 3.120 83 V HA 0.866 4.993 4.120 0.011 0.000 0.303 83 V C -0.140 175.965 176.094 0.017 0.000 1.238 83 V CA 0.629 62.916 62.300 -0.021 0.000 1.008 83 V CB 2.059 33.882 31.823 0.000 0.000 1.064 83 V HN 1.699 nan 8.190 nan 0.000 0.434 84 G N 2.873 111.716 108.800 0.073 0.000 2.718 84 G HA2 0.585 4.552 3.960 0.011 0.000 0.295 84 G HA3 0.585 4.552 3.960 0.011 0.000 0.295 84 G C -1.605 173.313 174.900 0.031 0.000 1.421 84 G CA -0.489 44.711 45.100 0.165 0.000 0.902 84 G HN 0.901 nan 8.290 nan 0.000 0.501 85 V N 0.842 120.750 119.914 -0.011 0.000 2.432 85 V HA 0.152 4.279 4.120 0.011 0.000 0.271 85 V C 0.915 176.906 176.094 -0.172 0.000 1.046 85 V CA -0.463 61.786 62.300 -0.085 0.000 0.945 85 V CB 0.819 32.594 31.823 -0.081 0.000 0.992 85 V HN 0.948 nan 8.190 nan 0.000 0.471 86 C N 3.351 122.466 119.300 -0.309 0.000 2.504 86 C HA 0.542 5.009 4.460 0.011 0.000 0.279 86 C C 1.295 176.088 174.990 -0.329 0.000 1.358 86 C CA 0.500 59.160 59.018 -0.598 0.000 1.747 86 C CB -0.888 25.858 27.740 -1.657 0.000 2.037 86 C HN 1.090 nan 8.230 nan 0.000 0.503 87 G N -1.007 107.692 108.800 -0.167 0.000 2.328 87 G HA2 0.476 4.442 3.960 0.011 0.000 0.295 87 G HA3 0.476 4.442 3.960 0.011 0.000 0.295 87 G C -2.041 172.624 174.900 -0.392 0.000 1.413 87 G CA -0.241 44.736 45.100 -0.206 0.000 0.817 87 G HN -0.048 nan 8.290 nan 0.000 0.546 88 V N 0.682 120.141 119.914 -0.757 0.000 2.531 88 V HA 0.786 4.913 4.120 0.011 0.000 0.301 88 V C -1.025 174.634 176.094 -0.725 0.000 1.034 88 V CA -0.567 61.434 62.300 -0.499 0.000 0.865 88 V CB 0.829 32.514 31.823 -0.229 0.000 0.995 88 V HN 0.739 nan 8.190 nan 0.000 0.424 89 Y N 0.564 120.943 120.300 0.131 0.000 2.715 89 Y HA 0.624 5.180 4.550 0.010 0.000 0.331 89 Y C 0.788 176.783 175.900 0.159 0.000 1.197 89 Y CA -1.087 57.087 58.100 0.122 0.000 1.079 89 Y CB 1.250 39.774 38.460 0.108 0.000 1.298 89 Y HN 0.665 nan 8.280 nan 0.000 0.477 90 T N -2.511 112.230 114.554 0.312 0.000 2.802 90 T HA -0.035 4.322 4.350 0.011 0.000 0.305 90 T C 0.701 175.563 174.700 0.270 0.000 1.053 90 T CA -0.079 62.181 62.100 0.267 0.000 1.058 90 T CB 0.354 69.331 68.868 0.183 0.000 0.988 90 T HN 0.686 nan 8.240 nan 0.000 0.539 91 Y N 1.634 122.012 120.300 0.129 0.000 2.128 91 Y HA -0.140 4.416 4.550 0.010 0.000 0.284 91 Y C 2.348 178.183 175.900 -0.108 0.000 1.154 91 Y CA 2.285 60.304 58.100 -0.134 0.000 1.149 91 Y CB -0.601 37.685 38.460 -0.289 0.000 0.976 91 Y HN 0.833 nan 8.280 nan 0.000 0.505 92 E N -0.419 119.708 120.200 -0.121 0.000 2.077 92 E HA -0.161 4.195 4.350 0.011 0.000 0.193 92 E C 2.312 178.796 176.600 -0.193 0.000 0.989 92 E CA 1.728 58.008 56.400 -0.201 0.000 0.800 92 E CB -0.543 29.133 29.700 -0.039 0.000 0.746 92 E HN 0.371 nan 8.360 nan 0.000 0.452 93 V N 0.774 120.631 119.914 -0.095 0.000 2.427 93 V HA -0.216 3.910 4.120 0.011 0.000 0.248 93 V C 2.171 178.159 176.094 -0.177 0.000 1.051 93 V CA 1.639 63.866 62.300 -0.121 0.000 1.048 93 V CB -0.760 31.032 31.823 -0.053 0.000 0.666 93 V HN 0.346 nan 8.190 nan 0.000 0.456 94 A N -0.485 122.293 122.820 -0.069 0.000 1.902 94 A HA -0.271 4.056 4.320 0.011 0.000 0.217 94 A C 2.238 179.737 177.584 -0.142 0.000 1.181 94 A CA 2.026 54.065 52.037 0.004 0.000 0.623 94 A CB -0.476 18.609 19.000 0.142 0.000 0.818 94 A HN 0.589 nan 8.150 nan 0.000 0.443 95 E N -1.020 118.990 120.200 -0.317 0.000 2.077 95 E HA -0.129 4.227 4.350 0.011 0.000 0.193 95 E C 1.997 178.464 176.600 -0.222 0.000 0.989 95 E CA 1.557 57.752 56.400 -0.341 0.000 0.800 95 E CB -0.065 29.309 29.700 -0.543 0.000 0.746 95 E HN 0.603 nan 8.360 nan 0.000 0.452 96 T N 0.632 115.057 114.554 -0.215 0.000 2.777 96 T HA -0.098 4.258 4.350 0.011 0.000 0.266 96 T C 1.650 176.223 174.700 -0.213 0.000 1.040 96 T CA 1.012 63.001 62.100 -0.185 0.000 1.141 96 T CB -0.039 68.729 68.868 -0.166 0.000 0.868 96 T HN 0.101 nan 8.240 nan 0.000 0.444 97 K N 0.566 120.818 120.400 -0.247 0.000 2.097 97 K HA -0.004 4.322 4.320 0.011 0.000 0.205 97 K C 2.312 178.772 176.600 -0.233 0.000 1.050 97 K CA 0.716 56.809 56.287 -0.323 0.000 0.938 97 K CB -0.331 31.931 32.500 -0.398 0.000 0.718 97 K HN 0.150 nan 8.250 nan 0.000 0.442 98 V N 1.535 121.387 119.914 -0.103 0.000 2.261 98 V HA -0.286 3.840 4.120 0.011 0.000 0.246 98 V C 2.393 178.420 176.094 -0.111 0.000 1.047 98 V CA 2.164 64.436 62.300 -0.047 0.000 1.015 98 V CB -0.721 31.090 31.823 -0.021 0.000 0.642 98 V HN 0.359 nan 8.190 nan 0.000 0.446 99 A N -0.917 121.823 122.820 -0.133 0.000 1.908 99 A HA -0.312 4.015 4.320 0.011 0.000 0.218 99 A C 2.161 179.637 177.584 -0.180 0.000 1.181 99 A CA 2.134 54.097 52.037 -0.124 0.000 0.627 99 A CB -0.519 18.416 19.000 -0.109 0.000 0.818 99 A HN 0.658 nan 8.150 nan 0.000 0.445 100 Q N -0.677 118.945 119.800 -0.298 0.000 2.119 100 Q HA -0.089 4.258 4.340 0.011 0.000 0.201 100 Q C 2.125 177.663 176.000 -0.769 0.000 0.972 100 Q CA 1.539 57.048 55.803 -0.490 0.000 0.847 100 Q CB -0.296 28.090 28.738 -0.587 0.000 0.903 100 Q HN 0.503 nan 8.270 nan 0.000 0.433 101 V N 1.095 120.589 119.914 -0.700 0.000 2.307 101 V HA -0.247 3.879 4.120 0.011 0.000 0.245 101 V C 2.176 178.213 176.094 -0.094 0.000 1.045 101 V CA 1.306 63.333 62.300 -0.457 0.000 1.024 101 V CB -0.464 31.273 31.823 -0.143 0.000 0.651 101 V HN 0.380 nan 8.190 nan 0.000 0.449 102 I N 0.699 121.233 120.570 -0.061 0.000 2.127 102 I HA -0.258 3.919 4.170 0.011 0.000 0.241 102 I C 2.454 178.598 176.117 0.046 0.000 1.075 102 I CA 2.460 63.774 61.300 0.023 0.000 1.334 102 I CB -1.057 36.944 38.000 0.002 0.000 1.040 102 I HN 0.441 nan 8.210 nan 0.000 0.405 103 D N 0.648 121.046 120.400 -0.004 0.000 2.104 103 D HA -0.206 4.440 4.640 0.011 0.000 0.194 103 D C 2.357 178.736 176.300 0.132 0.000 0.994 103 D CA 1.901 55.922 54.000 0.035 0.000 0.830 103 D CB 0.056 40.856 40.800 0.000 0.000 0.959 103 D HN 0.130 nan 8.370 nan 0.000 0.452 104 S N -1.072 114.742 115.700 0.191 0.000 2.356 104 S HA -0.133 4.344 4.470 0.011 0.000 0.223 104 S C 2.097 177.103 174.600 0.677 0.000 1.032 104 S CA 1.630 60.129 58.200 0.498 0.000 1.005 104 S CB -0.670 62.904 63.200 0.623 0.000 0.867 104 S HN 0.403 nan 8.310 nan 0.000 0.449 105 A N 2.457 125.605 122.820 0.546 0.000 1.877 105 A HA -0.087 4.239 4.320 0.011 0.000 0.216 105 A C 2.248 179.908 177.584 0.126 0.000 1.186 105 A CA 1.350 53.623 52.037 0.394 0.000 0.620 105 A CB -0.640 18.598 19.000 0.397 0.000 0.822 105 A HN 0.481 nan 8.150 nan 0.000 0.443 106 R N -0.208 120.359 120.500 0.113 0.000 2.096 106 R HA -0.054 4.292 4.340 0.011 0.000 0.235 106 R C 2.103 178.394 176.300 -0.016 0.000 1.127 106 R CA 1.494 57.611 56.100 0.028 0.000 0.968 106 R CB -0.681 29.636 30.300 0.028 0.000 0.861 106 R HN 0.594 nan 8.270 nan 0.000 0.440 107 R N -0.460 120.056 120.500 0.025 0.000 2.189 107 R HA -0.045 4.301 4.340 0.011 0.000 0.218 107 R C 1.466 177.663 176.300 -0.171 0.000 1.074 107 R CA 0.872 56.942 56.100 -0.049 0.000 0.991 107 R CB -0.212 30.077 30.300 -0.018 0.000 0.883 107 R HN 0.409 nan 8.270 nan 0.000 0.457 108 H N 0.577 119.530 119.070 -0.195 0.000 2.547 108 H HA 0.104 4.668 4.556 0.012 0.000 0.266 108 H C 0.056 174.952 175.328 -0.719 0.000 0.988 108 H CA 0.256 56.035 56.048 -0.450 0.000 1.147 108 H CB 0.208 29.575 29.762 -0.659 0.000 1.365 108 H HN 0.097 nan 8.280 nan 0.000 0.589 109 Q N 0.419 120.011 119.800 -0.346 0.000 2.468 109 Q HA -0.198 4.148 4.340 0.011 0.000 0.289 109 Q C -0.917 174.866 176.000 -0.362 0.000 1.299 109 Q CA 0.306 55.930 55.803 -0.298 0.000 0.838 109 Q CB -1.805 26.788 28.738 -0.242 0.000 1.195 109 Q HN 0.629 nan 8.270 nan 0.000 0.456 110 H N -0.829 118.159 119.070 -0.136 0.000 2.573 110 H HA 0.265 4.829 4.556 0.013 0.000 0.351 110 H C -1.833 173.477 175.328 -0.029 0.000 1.163 110 H CA -2.401 53.571 56.048 -0.127 0.000 1.205 110 H CB 1.272 30.846 29.762 -0.313 0.000 1.605 110 H HN -0.103 nan 8.280 nan 0.000 0.525 111 P HA 0.031 nan 4.420 nan 0.000 0.256 111 P C 0.214 177.603 177.300 0.148 0.000 1.384 111 P CA -0.384 62.786 63.100 0.116 0.000 0.879 111 P CB 0.062 31.823 31.700 0.102 0.000 1.403 112 L N 1.121 122.463 121.223 0.198 0.000 2.667 112 L HA -0.042 4.305 4.340 0.011 0.000 0.278 112 L C 0.225 177.192 176.870 0.160 0.000 1.217 112 L CA 1.081 56.048 54.840 0.212 0.000 0.935 112 L CB -0.391 41.869 42.059 0.334 0.000 1.193 112 L HN 0.011 nan 8.230 nan 0.000 0.493 113 Q N 4.762 124.638 119.800 0.127 0.000 2.257 113 Q HA 0.346 4.693 4.340 0.011 0.000 0.255 113 Q C -0.804 175.252 176.000 0.093 0.000 0.920 113 Q CA -0.074 55.786 55.803 0.097 0.000 0.927 113 Q CB 1.649 30.433 28.738 0.078 0.000 1.229 113 Q HN 0.782 nan 8.270 nan 0.000 0.433 114 C N 2.098 121.448 119.300 0.083 0.000 2.535 114 C HA 0.812 5.279 4.460 0.011 0.000 0.319 114 C C -0.039 174.995 174.990 0.072 0.000 1.171 114 C CA 0.011 59.080 59.018 0.085 0.000 1.394 114 C CB 1.607 29.410 27.740 0.105 0.000 1.990 114 C HN 0.951 nan 8.230 nan 0.000 0.466 115 T N 4.683 119.283 114.554 0.077 0.000 2.647 115 T HA 0.800 5.157 4.350 0.011 0.000 0.295 115 T C -1.286 173.475 174.700 0.102 0.000 1.126 115 T CA -0.425 61.722 62.100 0.078 0.000 1.040 115 T CB 1.600 70.511 68.868 0.071 0.000 1.472 115 T HN 0.976 nan 8.240 nan 0.000 0.500 116 M N 1.036 120.710 119.600 0.124 0.000 2.575 116 M HA 0.831 5.317 4.480 0.011 0.000 0.284 116 M C -1.595 174.839 176.300 0.224 0.000 1.253 116 M CA -0.878 54.531 55.300 0.182 0.000 0.861 116 M CB 2.588 35.311 32.600 0.206 0.000 1.733 116 M HN 0.728 nan 8.290 nan 0.000 0.462 117 E N 0.237 120.586 120.200 0.248 0.000 2.413 117 E HA 0.501 4.857 4.350 0.011 0.000 0.277 117 E C -1.673 174.976 176.600 0.081 0.000 0.958 117 E CA -1.239 55.285 56.400 0.207 0.000 0.779 117 E CB 2.107 31.864 29.700 0.095 0.000 1.278 117 E HN 0.698 nan 8.360 nan 0.000 0.456 118 K N 1.264 121.568 120.400 -0.159 0.000 2.524 118 K HA -0.030 4.296 4.320 0.011 0.000 0.279 118 K C -0.184 176.260 176.600 -0.260 0.000 0.993 118 K CA 0.405 56.371 56.287 -0.534 0.000 1.030 118 K CB 0.257 32.510 32.500 -0.411 0.000 0.891 118 K HN 0.415 nan 8.250 nan 0.000 0.488 119 D N 0.000 120.243 120.400 -0.262 0.000 6.856 119 D HA 0.000 4.646 4.640 0.011 0.000 0.175 119 D CA 0.000 53.921 54.000 -0.132 0.000 0.868 119 D CB 0.000 40.742 40.800 -0.096 0.000 0.688 119 D HN 0.000 nan 8.370 nan 0.000 0.683