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_A DATA FIRST_RESID 38 DATA SEQUENCE PSLYRVLILN DDYTPMEFVV YVLERFFNKS REDATRIMLH VHQNGVGVCG DATA SEQUENCE VYTYEVAETK VAQVIDSARR HQHPLQCTME KD 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.340 177.300 0.067 0.000 1.155 38 P CA 0.000 63.134 63.100 0.056 0.000 0.800 38 P CB 0.000 31.719 31.700 0.032 0.000 0.726 39 S N 2.067 117.799 115.700 0.054 0.000 2.546 39 S HA 0.294 4.768 4.470 0.007 0.000 0.290 39 S C 0.510 175.159 174.600 0.081 0.000 1.290 39 S CA -0.330 57.868 58.200 -0.003 0.000 1.069 39 S CB 0.530 63.658 63.200 -0.121 0.000 0.846 39 S HN 0.220 nan 8.310 nan 0.000 0.495 40 L N 2.287 123.527 121.223 0.029 0.000 2.456 40 L HA 0.440 4.784 4.340 0.007 0.000 0.257 40 L C -0.575 176.318 176.870 0.039 0.000 1.162 40 L CA -0.825 54.094 54.840 0.132 0.000 0.808 40 L CB 0.309 42.407 42.059 0.066 0.000 1.136 40 L HN 0.709 nan 8.230 nan 0.000 0.466 41 Y N -0.044 120.330 120.300 0.123 0.000 2.391 41 Y HA 0.382 4.936 4.550 0.007 0.000 0.341 41 Y C -0.139 175.826 175.900 0.108 0.000 0.965 41 Y CA -0.975 57.205 58.100 0.134 0.000 1.067 41 Y CB 1.581 40.170 38.460 0.215 0.000 1.199 41 Y HN 0.450 nan 8.280 nan 0.000 0.450 42 R N 1.400 122.002 120.500 0.169 0.000 2.349 42 R HA 0.728 5.072 4.340 0.007 0.000 0.299 42 R C -1.482 174.918 176.300 0.167 0.000 1.027 42 R CA -0.744 55.418 56.100 0.104 0.000 0.958 42 R CB 0.869 31.180 30.300 0.017 0.000 1.047 42 R HN 0.364 nan 8.270 nan 0.000 0.468 43 V N 5.271 125.291 119.914 0.176 0.000 2.407 43 V HA 0.314 4.438 4.120 0.007 0.000 0.278 43 V C 0.117 176.225 176.094 0.023 0.000 1.037 43 V CA -0.634 61.772 62.300 0.177 0.000 0.900 43 V CB 1.039 33.085 31.823 0.371 0.000 0.983 43 V HN 0.596 nan 8.190 nan 0.000 0.459 44 L N 6.174 127.421 121.223 0.039 0.000 2.346 44 L HA 0.708 5.052 4.340 0.007 0.000 0.274 44 L C -0.376 176.501 176.870 0.011 0.000 1.007 44 L CA -0.713 54.128 54.840 0.003 0.000 0.818 44 L CB 1.941 44.019 42.059 0.032 0.000 1.284 44 L HN 0.595 nan 8.230 nan 0.000 0.424 45 I N 0.363 120.929 120.570 -0.007 0.000 2.474 45 I HA 0.574 4.748 4.170 0.007 0.000 0.294 45 I C -0.836 175.302 176.117 0.036 0.000 1.005 45 I CA -0.792 60.526 61.300 0.030 0.000 1.113 45 I CB 1.751 39.769 38.000 0.030 0.000 1.289 45 I HN 0.431 nan 8.210 nan 0.000 0.436 46 L N 3.831 125.084 121.223 0.050 0.000 2.343 46 L HA 0.425 4.769 4.340 0.007 0.000 0.275 46 L C 0.168 177.065 176.870 0.044 0.000 1.056 46 L CA -0.590 54.273 54.840 0.039 0.000 0.804 46 L CB 1.196 43.281 42.059 0.042 0.000 1.203 46 L HN 0.652 nan 8.230 nan 0.000 0.440 47 N N 1.151 119.861 118.700 0.018 0.000 2.503 47 N HA 0.254 4.998 4.740 0.007 0.000 0.267 47 N C -1.232 174.293 175.510 0.025 0.000 1.214 47 N CA -0.025 53.033 53.050 0.014 0.000 0.959 47 N CB 0.731 39.191 38.487 -0.046 0.000 1.142 47 N HN 0.706 nan 8.380 nan 0.000 0.455 48 D N -1.232 119.190 120.400 0.037 0.000 2.639 48 D HA 0.279 4.923 4.640 0.007 0.000 0.271 48 D C -1.133 175.147 176.300 -0.033 0.000 1.254 48 D CA -0.614 53.410 54.000 0.040 0.000 0.810 48 D CB 0.520 41.402 40.800 0.137 0.000 1.351 48 D HN 0.246 nan 8.370 nan 0.000 0.427 49 D N -0.599 119.681 120.400 -0.201 0.000 2.388 49 D HA 0.141 4.785 4.640 0.007 0.000 0.221 49 D C -0.141 175.751 176.300 -0.681 0.000 1.133 49 D CA 0.304 54.031 54.000 -0.456 0.000 0.831 49 D CB 0.142 40.583 40.800 -0.597 0.000 0.962 49 D HN 0.398 nan 8.370 nan 0.000 0.502 50 Y N -0.453 119.868 120.300 0.035 0.000 2.640 50 Y HA 0.093 4.648 4.550 0.007 0.000 0.274 50 Y C 1.140 177.036 175.900 -0.007 0.000 1.164 50 Y CA -0.192 57.926 58.100 0.030 0.000 1.189 50 Y CB -0.105 38.382 38.460 0.045 0.000 1.333 50 Y HN -0.267 nan 8.280 nan 0.000 0.494 51 T N 5.253 119.879 114.554 0.121 0.000 2.829 51 T HA 0.143 4.497 4.350 0.007 0.000 0.293 51 T C -2.461 172.183 174.700 -0.094 0.000 0.970 51 T CA -0.850 61.210 62.100 -0.066 0.000 1.168 51 T CB 0.404 69.311 68.868 0.065 0.000 0.911 51 T HN -0.120 nan 8.240 nan 0.000 0.535 52 P HA 0.161 nan 4.420 nan 0.000 0.269 52 P C 1.004 178.304 177.300 -0.000 0.000 1.209 52 P CA -0.175 62.869 63.100 -0.094 0.000 0.776 52 P CB 0.494 32.125 31.700 -0.116 0.000 0.876 53 M N 0.835 120.436 119.600 0.002 0.000 2.117 53 M HA -0.181 4.303 4.480 0.007 0.000 0.262 53 M C 1.720 178.045 176.300 0.042 0.000 1.065 53 M CA 1.725 57.031 55.300 0.010 0.000 1.114 53 M CB -0.470 32.108 32.600 -0.038 0.000 1.361 53 M HN 0.423 nan 8.290 nan 0.000 0.408 54 E N -0.023 120.207 120.200 0.050 0.000 2.118 54 E HA -0.196 4.158 4.350 0.007 0.000 0.195 54 E C 1.759 178.436 176.600 0.128 0.000 0.992 54 E CA 1.309 57.754 56.400 0.075 0.000 0.804 54 E CB -0.381 29.360 29.700 0.068 0.000 0.741 54 E HN 0.468 nan 8.360 nan 0.000 0.458 55 F N 0.852 120.790 119.950 -0.020 0.000 2.186 55 F HA -0.174 4.356 4.527 0.005 0.000 0.299 55 F C 2.165 178.036 175.800 0.120 0.000 1.090 55 F CA 0.833 58.834 58.000 0.001 0.000 1.307 55 F CB -0.167 38.744 39.000 -0.148 0.000 1.019 55 F HN -0.196 nan 8.300 nan 0.000 0.489 56 V N -0.464 119.487 119.914 0.062 0.000 2.343 56 V HA -0.287 3.837 4.120 0.007 0.000 0.247 56 V C 2.410 178.498 176.094 -0.009 0.000 1.051 56 V CA 1.650 63.957 62.300 0.012 0.000 1.036 56 V CB -0.901 30.966 31.823 0.074 0.000 0.654 56 V HN 0.250 nan 8.190 nan 0.000 0.451 57 V N -0.512 119.415 119.914 0.022 0.000 2.295 57 V HA -0.322 3.802 4.120 0.007 0.000 0.246 57 V C 2.268 178.368 176.094 0.011 0.000 1.049 57 V CA 2.617 64.932 62.300 0.024 0.000 1.024 57 V CB -0.865 30.981 31.823 0.037 0.000 0.648 57 V HN 0.690 nan 8.190 nan 0.000 0.447 58 Y N 0.770 120.997 120.300 -0.121 0.000 2.165 58 Y HA -0.262 4.291 4.550 0.006 0.000 0.286 58 Y C 2.355 178.132 175.900 -0.205 0.000 1.155 58 Y CA 2.066 60.069 58.100 -0.161 0.000 1.164 58 Y CB -0.481 37.871 38.460 -0.179 0.000 0.978 58 Y HN 0.039 nan 8.280 nan 0.000 0.513 59 V N 0.730 120.465 119.914 -0.298 0.000 2.343 59 V HA -0.335 3.789 4.120 0.007 0.000 0.247 59 V C 2.482 178.611 176.094 0.058 0.000 1.051 59 V CA 2.184 64.385 62.300 -0.166 0.000 1.036 59 V CB -0.757 31.023 31.823 -0.072 0.000 0.654 59 V HN 0.487 nan 8.190 nan 0.000 0.451 60 L N -0.552 120.729 121.223 0.097 0.000 2.056 60 L HA -0.165 4.179 4.340 0.007 0.000 0.207 60 L C 2.555 179.484 176.870 0.098 0.000 1.078 60 L CA 1.588 56.566 54.840 0.230 0.000 0.749 60 L CB -0.598 41.521 42.059 0.100 0.000 0.901 60 L HN 0.367 nan 8.230 nan 0.000 0.433 61 E N -0.291 119.871 120.200 -0.063 0.000 2.077 61 E HA -0.257 4.097 4.350 0.007 0.000 0.193 61 E C 2.221 178.671 176.600 -0.251 0.000 0.989 61 E CA 1.046 57.373 56.400 -0.122 0.000 0.800 61 E CB 0.001 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 0.234 120.436 120.500 -0.496 0.000 2.055 62 R HA -0.085 4.259 4.340 0.007 0.000 0.228 62 R C 1.564 177.396 176.300 -0.779 0.000 1.143 62 R CA 1.567 57.162 56.100 -0.841 0.000 0.945 62 R CB -0.218 29.159 30.300 -1.538 0.000 0.841 62 R HN 0.092 nan 8.270 nan 0.000 0.429 63 F N -1.929 117.785 119.950 -0.393 0.000 2.731 63 F HA 0.279 4.812 4.527 0.010 0.000 0.298 63 F C 0.565 175.880 175.800 -0.808 0.000 1.106 63 F CA -0.043 57.587 58.000 -0.618 0.000 1.329 63 F CB 0.500 39.019 39.000 -0.802 0.000 1.100 63 F HN -0.050 nan 8.300 nan 0.000 0.592 64 F N -1.013 118.967 119.950 0.051 0.000 2.729 64 F HA 0.288 4.818 4.527 0.005 0.000 0.315 64 F C 0.645 176.482 175.800 0.062 0.000 1.102 64 F CA -0.520 57.539 58.000 0.099 0.000 1.204 64 F CB -0.166 38.916 39.000 0.136 0.000 1.052 64 F HN -0.194 nan 8.300 nan 0.000 0.551 65 N N 1.043 119.799 118.700 0.092 0.000 2.776 65 N HA -0.173 4.571 4.740 0.007 0.000 0.250 65 N C -0.730 174.815 175.510 0.060 0.000 1.112 65 N CA 0.375 53.453 53.050 0.047 0.000 0.733 65 N CB -0.635 37.900 38.487 0.080 0.000 1.097 65 N HN 0.018 nan 8.380 nan 0.000 0.558 66 K N 0.411 120.849 120.400 0.063 0.000 2.172 66 K HA 0.346 4.670 4.320 0.007 0.000 0.276 66 K C 0.781 177.387 176.600 0.010 0.000 1.013 66 K CA -0.353 55.960 56.287 0.044 0.000 0.913 66 K CB 1.018 33.550 32.500 0.054 0.000 1.055 66 K HN 0.343 nan 8.250 nan 0.000 0.461 67 S N 1.200 116.904 115.700 0.007 0.000 2.576 67 S HA 0.057 4.531 4.470 0.007 0.000 0.272 67 S C 1.292 175.892 174.600 -0.000 0.000 1.352 67 S CA -0.352 57.847 58.200 -0.001 0.000 1.021 67 S CB 1.039 64.239 63.200 -0.000 0.000 0.887 67 S HN 0.707 nan 8.310 nan 0.000 0.542 68 R N 0.550 121.049 120.500 -0.001 0.000 2.105 68 R HA -0.158 4.186 4.340 0.007 0.000 0.239 68 R C 2.204 178.507 176.300 0.004 0.000 1.135 68 R CA 1.663 57.764 56.100 0.003 0.000 0.967 68 R CB -0.323 29.981 30.300 0.006 0.000 0.861 68 R HN 0.874 nan 8.270 nan 0.000 0.442 69 E N 0.596 120.797 120.200 0.003 0.000 2.072 69 E HA -0.186 4.168 4.350 0.007 0.000 0.191 69 E C 1.000 177.600 176.600 0.001 0.000 0.985 69 E CA 1.487 57.888 56.400 0.002 0.000 0.801 69 E CB -0.047 29.653 29.700 -0.000 0.000 0.750 69 E HN 0.373 nan 8.360 nan 0.000 0.452 70 D N 0.154 120.554 120.400 -0.000 0.000 2.183 70 D HA -0.047 4.597 4.640 0.007 0.000 0.203 70 D C 1.749 178.049 176.300 0.000 0.000 0.969 70 D CA 1.169 55.166 54.000 -0.003 0.000 0.842 70 D CB -0.191 40.608 40.800 -0.002 0.000 0.957 70 D HN 0.243 nan 8.370 nan 0.000 0.484 71 A N 0.441 123.265 122.820 0.007 0.000 1.873 71 A HA -0.149 4.175 4.320 0.007 0.000 0.215 71 A C 2.351 179.943 177.584 0.013 0.000 1.186 71 A CA 1.965 54.009 52.037 0.012 0.000 0.616 71 A CB -0.928 18.080 19.000 0.012 0.000 0.823 71 A HN 0.185 nan 8.150 nan 0.000 0.442 72 T N -0.502 114.059 114.554 0.011 0.000 2.720 72 T HA -0.195 4.159 4.350 0.007 0.000 0.268 72 T C 2.061 176.771 174.700 0.017 0.000 1.037 72 T CA 1.630 63.737 62.100 0.011 0.000 1.144 72 T CB -0.287 68.585 68.868 0.006 0.000 0.864 72 T HN 0.603 nan 8.240 nan 0.000 0.444 73 R N 0.744 121.252 120.500 0.014 0.000 2.073 73 R HA -0.043 4.301 4.340 0.007 0.000 0.234 73 R C 2.405 178.731 176.300 0.045 0.000 1.134 73 R CA 1.498 57.610 56.100 0.021 0.000 0.952 73 R CB -0.455 29.844 30.300 -0.001 0.000 0.850 73 R HN 0.390 nan 8.270 nan 0.000 0.433 74 I N 0.873 121.458 120.570 0.025 0.000 2.252 74 I HA -0.291 3.883 4.170 0.007 0.000 0.245 74 I C 2.791 178.961 176.117 0.087 0.000 1.102 74 I CA 1.003 62.328 61.300 0.041 0.000 1.385 74 I CB -0.345 37.647 38.000 -0.014 0.000 1.064 74 I HN 0.365 nan 8.210 nan 0.000 0.414 75 M N 1.140 120.774 119.600 0.055 0.000 2.080 75 M HA -0.219 4.265 4.480 0.007 0.000 0.260 75 M C 2.309 178.656 176.300 0.079 0.000 1.068 75 M CA 2.100 57.435 55.300 0.057 0.000 1.109 75 M CB -0.530 32.090 32.600 0.033 0.000 1.342 75 M HN 0.219 nan 8.290 nan 0.000 0.405 76 L N -0.910 120.356 121.223 0.071 0.000 2.093 76 L HA -0.223 4.121 4.340 0.007 0.000 0.208 76 L C 2.599 179.545 176.870 0.126 0.000 1.085 76 L CA 1.495 56.382 54.840 0.079 0.000 0.755 76 L CB -1.000 41.087 42.059 0.046 0.000 0.904 76 L HN 0.446 nan 8.230 nan 0.000 0.435 77 H N -0.387 118.704 119.070 0.036 0.000 2.387 77 H HA -0.133 4.427 4.556 0.006 0.000 0.299 77 H C 2.068 177.414 175.328 0.030 0.000 1.090 77 H CA 1.738 57.801 56.048 0.025 0.000 1.332 77 H CB 0.032 29.795 29.762 0.002 0.000 1.386 77 H HN -0.001 nan 8.280 nan 0.000 0.516 78 V N 0.281 120.206 119.914 0.018 0.000 2.343 78 V HA -0.256 3.868 4.120 0.007 0.000 0.247 78 V C 2.279 178.351 176.094 -0.036 0.000 1.051 78 V CA 2.270 64.549 62.300 -0.035 0.000 1.036 78 V CB -0.741 31.111 31.823 0.048 0.000 0.654 78 V HN 0.597 nan 8.190 nan 0.000 0.451 79 H N -0.220 118.813 119.070 -0.061 0.000 2.387 79 H HA -0.181 4.379 4.556 0.007 0.000 0.299 79 H C 2.332 177.613 175.328 -0.078 0.000 1.090 79 H CA 2.292 58.307 56.048 -0.054 0.000 1.332 79 H CB 0.165 29.908 29.762 -0.031 0.000 1.386 79 H HN 0.460 nan 8.280 nan 0.000 0.516 80 Q N -0.795 118.967 119.800 -0.063 0.000 2.259 80 Q HA -0.024 4.320 4.340 0.007 0.000 0.201 80 Q C 1.848 177.740 176.000 -0.180 0.000 0.938 80 Q CA 0.728 56.464 55.803 -0.110 0.000 0.872 80 Q CB 0.236 28.950 28.738 -0.039 0.000 0.971 80 Q HN 0.539 nan 8.270 nan 0.000 0.494 81 N N -1.717 116.817 118.700 -0.277 0.000 2.356 81 N HA -0.002 4.742 4.740 0.007 0.000 0.178 81 N C 0.803 176.199 175.510 -0.190 0.000 1.075 81 N CA 0.748 53.626 53.050 -0.287 0.000 0.889 81 N CB 0.664 38.814 38.487 -0.562 0.000 0.999 81 N HN 0.349 nan 8.380 nan 0.000 0.464 82 G N 0.728 109.426 108.800 -0.170 0.000 2.253 82 G HA2 -0.235 3.729 3.960 0.007 0.000 0.251 82 G HA3 -0.235 3.729 3.960 0.007 0.000 0.251 82 G C -0.120 174.739 174.900 -0.068 0.000 0.998 82 G CA 0.523 45.558 45.100 -0.107 0.000 0.621 82 G HN 0.401 nan 8.290 nan 0.000 0.524 83 V N -0.422 119.443 119.914 -0.082 0.000 3.120 83 V HA 0.865 4.989 4.120 0.007 0.000 0.303 83 V C -0.144 175.961 176.094 0.019 0.000 1.238 83 V CA 0.628 62.915 62.300 -0.021 0.000 1.008 83 V CB 2.058 33.881 31.823 0.000 0.000 1.064 83 V HN 1.700 nan 8.190 nan 0.000 0.434 84 G N 2.889 111.733 108.800 0.074 0.000 2.718 84 G HA2 0.586 4.550 3.960 0.007 0.000 0.295 84 G HA3 0.586 4.550 3.960 0.007 0.000 0.295 84 G C -1.603 173.316 174.900 0.031 0.000 1.421 84 G CA -0.487 44.713 45.100 0.166 0.000 0.902 84 G HN 0.904 nan 8.290 nan 0.000 0.501 85 V N 0.838 120.745 119.914 -0.011 0.000 2.432 85 V HA 0.153 4.277 4.120 0.007 0.000 0.271 85 V C 0.910 176.901 176.094 -0.172 0.000 1.046 85 V CA -0.464 61.785 62.300 -0.085 0.000 0.945 85 V CB 0.826 32.600 31.823 -0.081 0.000 0.992 85 V HN 0.948 nan 8.190 nan 0.000 0.471 86 C N 3.341 122.456 119.300 -0.309 0.000 2.504 86 C HA 0.545 5.009 4.460 0.007 0.000 0.279 86 C C 1.295 176.088 174.990 -0.328 0.000 1.358 86 C CA 0.499 59.158 59.018 -0.598 0.000 1.747 86 C CB -0.886 25.860 27.740 -1.657 0.000 2.037 86 C HN 1.091 nan 8.230 nan 0.000 0.503 87 G N -1.000 107.700 108.800 -0.167 0.000 2.328 87 G HA2 0.475 4.439 3.960 0.007 0.000 0.295 87 G HA3 0.475 4.439 3.960 0.007 0.000 0.295 87 G C -2.043 172.624 174.900 -0.388 0.000 1.413 87 G CA -0.240 44.737 45.100 -0.205 0.000 0.817 87 G HN -0.048 nan 8.290 nan 0.000 0.546 88 V N 0.675 120.137 119.914 -0.753 0.000 2.531 88 V HA 0.788 4.912 4.120 0.007 0.000 0.301 88 V C -1.033 174.627 176.094 -0.724 0.000 1.034 88 V CA -0.567 61.434 62.300 -0.497 0.000 0.865 88 V CB 0.843 32.528 31.823 -0.229 0.000 0.995 88 V HN 0.741 nan 8.190 nan 0.000 0.424 89 Y N 0.551 120.930 120.300 0.131 0.000 2.715 89 Y HA 0.621 5.175 4.550 0.006 0.000 0.331 89 Y C 0.782 176.777 175.900 0.159 0.000 1.197 89 Y CA -1.088 57.085 58.100 0.122 0.000 1.079 89 Y CB 1.259 39.783 38.460 0.108 0.000 1.298 89 Y HN 0.667 nan 8.280 nan 0.000 0.477 90 T N -2.504 112.237 114.554 0.312 0.000 2.795 90 T HA -0.039 4.315 4.350 0.007 0.000 0.314 90 T C 0.701 175.564 174.700 0.272 0.000 1.069 90 T CA -0.072 62.188 62.100 0.267 0.000 1.071 90 T CB 0.352 69.329 68.868 0.183 0.000 0.988 90 T HN 0.687 nan 8.240 nan 0.000 0.543 91 Y N 1.629 122.007 120.300 0.131 0.000 2.128 91 Y HA -0.137 4.414 4.550 0.002 0.000 0.284 91 Y C 2.348 178.184 175.900 -0.107 0.000 1.154 91 Y CA 2.272 60.292 58.100 -0.132 0.000 1.149 91 Y CB -0.590 37.696 38.460 -0.289 0.000 0.976 91 Y HN 0.832 nan 8.280 nan 0.000 0.505 92 E N -0.450 119.679 120.200 -0.117 0.000 2.077 92 E HA -0.156 4.198 4.350 0.007 0.000 0.193 92 E C 2.307 178.792 176.600 -0.192 0.000 0.989 92 E CA 1.687 57.968 56.400 -0.199 0.000 0.800 92 E CB -0.513 29.165 29.700 -0.038 0.000 0.746 92 E HN 0.371 nan 8.360 nan 0.000 0.452 93 V N 0.748 120.605 119.914 -0.095 0.000 2.453 93 V HA -0.206 3.918 4.120 0.007 0.000 0.247 93 V C 2.170 178.158 176.094 -0.177 0.000 1.048 93 V CA 1.614 63.842 62.300 -0.121 0.000 1.049 93 V CB -0.744 31.047 31.823 -0.053 0.000 0.672 93 V HN 0.344 nan 8.190 nan 0.000 0.457 94 A N -0.481 122.298 122.820 -0.068 0.000 1.902 94 A HA -0.274 4.050 4.320 0.007 0.000 0.217 94 A C 2.231 179.729 177.584 -0.144 0.000 1.181 94 A CA 2.052 54.090 52.037 0.002 0.000 0.623 94 A CB -0.479 18.607 19.000 0.143 0.000 0.818 94 A HN 0.591 nan 8.150 nan 0.000 0.443 95 E N -0.699 119.309 120.200 -0.320 0.000 2.077 95 E HA -0.167 4.187 4.350 0.007 0.000 0.193 95 E C 2.260 178.727 176.600 -0.222 0.000 0.989 95 E CA 1.828 58.023 56.400 -0.342 0.000 0.800 95 E CB -0.123 29.254 29.700 -0.539 0.000 0.746 95 E HN 0.831 nan 8.360 nan 0.000 0.452 96 T N -0.968 113.459 114.554 -0.213 0.000 2.821 96 T HA -0.090 4.264 4.350 0.007 0.000 0.267 96 T C 1.726 176.298 174.700 -0.213 0.000 1.046 96 T CA 0.922 62.912 62.100 -0.183 0.000 1.139 96 T CB -0.130 68.642 68.868 -0.160 0.000 0.871 96 T HN 0.025 nan 8.240 nan 0.000 0.454 97 K N 0.660 120.913 120.400 -0.245 0.000 2.097 97 K HA 0.033 4.357 4.320 0.007 0.000 0.205 97 K C 2.375 178.836 176.600 -0.232 0.000 1.050 97 K CA 0.999 57.094 56.287 -0.321 0.000 0.938 97 K CB -0.457 31.805 32.500 -0.396 0.000 0.718 97 K HN 0.214 nan 8.250 nan 0.000 0.442 98 V N 1.518 121.371 119.914 -0.103 0.000 2.261 98 V HA -0.287 3.837 4.120 0.007 0.000 0.246 98 V C 2.391 178.419 176.094 -0.111 0.000 1.047 98 V CA 2.160 64.432 62.300 -0.046 0.000 1.015 98 V CB -0.724 31.086 31.823 -0.020 0.000 0.642 98 V HN 0.362 nan 8.190 nan 0.000 0.446 99 A N -0.920 121.820 122.820 -0.133 0.000 1.908 99 A HA -0.314 4.010 4.320 0.007 0.000 0.218 99 A C 2.161 179.637 177.584 -0.181 0.000 1.181 99 A CA 2.148 54.110 52.037 -0.124 0.000 0.627 99 A CB -0.521 18.413 19.000 -0.109 0.000 0.818 99 A HN 0.659 nan 8.150 nan 0.000 0.445 100 Q N -0.683 118.938 119.800 -0.299 0.000 2.119 100 Q HA -0.088 4.256 4.340 0.007 0.000 0.201 100 Q C 2.125 177.661 176.000 -0.773 0.000 0.972 100 Q CA 1.535 57.044 55.803 -0.491 0.000 0.847 100 Q CB -0.293 28.093 28.738 -0.586 0.000 0.903 100 Q HN 0.503 nan 8.270 nan 0.000 0.433 101 V N 1.089 120.582 119.914 -0.702 0.000 2.307 101 V HA -0.247 3.877 4.120 0.007 0.000 0.245 101 V C 2.174 178.211 176.094 -0.094 0.000 1.045 101 V CA 1.305 63.330 62.300 -0.458 0.000 1.024 101 V CB -0.462 31.274 31.823 -0.145 0.000 0.651 101 V HN 0.379 nan 8.190 nan 0.000 0.449 102 I N 0.689 121.222 120.570 -0.061 0.000 2.127 102 I HA -0.256 3.918 4.170 0.007 0.000 0.241 102 I C 2.455 178.599 176.117 0.045 0.000 1.075 102 I CA 2.448 63.762 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 0.439 nan 8.210 nan 0.000 0.405 103 D N 0.662 121.059 120.400 -0.004 0.000 2.104 103 D HA -0.208 4.436 4.640 0.007 0.000 0.194 103 D C 2.357 178.736 176.300 0.131 0.000 0.994 103 D CA 1.922 55.942 54.000 0.034 0.000 0.830 103 D CB 0.053 40.853 40.800 -0.001 0.000 0.959 103 D HN 0.131 nan 8.370 nan 0.000 0.452 104 S N -1.079 114.734 115.700 0.190 0.000 2.356 104 S HA -0.134 4.340 4.470 0.007 0.000 0.223 104 S C 2.095 177.101 174.600 0.677 0.000 1.032 104 S CA 1.636 60.134 58.200 0.497 0.000 1.005 104 S CB -0.673 62.899 63.200 0.620 0.000 0.867 104 S HN 0.404 nan 8.310 nan 0.000 0.449 105 A N 2.476 125.624 122.820 0.546 0.000 1.877 105 A HA -0.090 4.234 4.320 0.007 0.000 0.216 105 A C 2.248 179.908 177.584 0.127 0.000 1.186 105 A CA 1.363 53.637 52.037 0.396 0.000 0.620 105 A CB -0.647 18.591 19.000 0.397 0.000 0.822 105 A HN 0.483 nan 8.150 nan 0.000 0.443 106 R N -0.212 120.356 120.500 0.112 0.000 2.096 106 R HA -0.057 4.287 4.340 0.007 0.000 0.235 106 R C 2.105 178.396 176.300 -0.016 0.000 1.127 106 R CA 1.504 57.620 56.100 0.028 0.000 0.968 106 R CB -0.683 29.634 30.300 0.028 0.000 0.861 106 R HN 0.595 nan 8.270 nan 0.000 0.440 107 R N -0.457 120.058 120.500 0.025 0.000 2.189 107 R HA -0.046 4.298 4.340 0.007 0.000 0.218 107 R C 1.464 177.662 176.300 -0.170 0.000 1.074 107 R CA 0.875 56.946 56.100 -0.050 0.000 0.991 107 R CB -0.213 30.075 30.300 -0.019 0.000 0.883 107 R HN 0.410 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 0.105 4.664 4.556 0.006 0.000 0.266 108 H C 0.054 174.951 175.328 -0.719 0.000 0.988 108 H CA 0.250 56.028 56.048 -0.450 0.000 1.147 108 H CB 0.206 29.573 29.762 -0.659 0.000 1.365 108 H HN 0.098 nan 8.280 nan 0.000 0.589 109 Q N 0.423 120.016 119.800 -0.345 0.000 2.468 109 Q HA -0.199 4.145 4.340 0.007 0.000 0.289 109 Q C -0.914 174.870 176.000 -0.361 0.000 1.299 109 Q CA 0.307 55.932 55.803 -0.298 0.000 0.838 109 Q CB -1.795 26.799 28.738 -0.241 0.000 1.195 109 Q HN 0.629 nan 8.270 nan 0.000 0.456 110 H N -0.836 118.152 119.070 -0.136 0.000 2.573 110 H HA 0.264 4.824 4.556 0.006 0.000 0.351 110 H C -1.834 173.477 175.328 -0.029 0.000 1.163 110 H CA -2.405 53.567 56.048 -0.127 0.000 1.205 110 H CB 1.267 30.840 29.762 -0.315 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 0.210 177.599 177.300 0.149 0.000 1.384 111 P CA -0.383 62.787 63.100 0.117 0.000 0.879 111 P CB 0.064 31.825 31.700 0.102 0.000 1.403 112 L N 1.116 122.457 121.223 0.198 0.000 2.628 112 L HA -0.040 4.304 4.340 0.007 0.000 0.274 112 L C 0.223 177.189 176.870 0.161 0.000 1.209 112 L CA 1.078 56.045 54.840 0.212 0.000 0.930 112 L CB -0.390 41.870 42.059 0.335 0.000 1.183 112 L HN 0.010 nan 8.230 nan 0.000 0.492 113 Q N 4.766 124.642 119.800 0.127 0.000 2.257 113 Q HA 0.347 4.691 4.340 0.007 0.000 0.255 113 Q C -0.805 175.251 176.000 0.093 0.000 0.920 113 Q CA -0.075 55.786 55.803 0.097 0.000 0.927 113 Q CB 1.649 30.434 28.738 0.078 0.000 1.229 113 Q HN 0.783 nan 8.270 nan 0.000 0.433 114 C N 2.089 121.439 119.300 0.084 0.000 2.535 114 C HA 0.813 5.277 4.460 0.007 0.000 0.319 114 C C -0.043 174.991 174.990 0.073 0.000 1.171 114 C CA 0.012 59.081 59.018 0.086 0.000 1.394 114 C CB 1.615 29.418 27.740 0.105 0.000 1.990 114 C HN 0.951 nan 8.230 nan 0.000 0.466 115 T N 4.669 119.269 114.554 0.078 0.000 2.647 115 T HA 0.799 5.153 4.350 0.007 0.000 0.295 115 T C -1.299 173.463 174.700 0.103 0.000 1.126 115 T CA -0.425 61.722 62.100 0.079 0.000 1.040 115 T CB 1.599 70.510 68.868 0.071 0.000 1.472 115 T HN 0.977 nan 8.240 nan 0.000 0.500 116 M N 1.043 120.717 119.600 0.124 0.000 2.575 116 M HA 0.830 5.314 4.480 0.007 0.000 0.284 116 M C -1.580 174.855 176.300 0.224 0.000 1.253 116 M CA -0.877 54.532 55.300 0.183 0.000 0.861 116 M CB 2.590 35.314 32.600 0.207 0.000 1.733 116 M HN 0.728 nan 8.290 nan 0.000 0.462 117 E N 0.248 120.597 120.200 0.248 0.000 2.413 117 E HA 0.504 4.858 4.350 0.007 0.000 0.277 117 E C -1.664 174.985 176.600 0.082 0.000 0.958 117 E CA -1.242 55.282 56.400 0.207 0.000 0.779 117 E CB 2.112 31.869 29.700 0.095 0.000 1.278 117 E HN 0.697 nan 8.360 nan 0.000 0.456 118 K N 1.240 121.546 120.400 -0.158 0.000 2.524 118 K HA -0.029 4.295 4.320 0.007 0.000 0.279 118 K C -0.188 176.256 176.600 -0.260 0.000 0.993 118 K CA 0.396 56.364 56.287 -0.532 0.000 1.030 118 K CB 0.260 32.515 32.500 -0.409 0.000 0.891 118 K HN 0.412 nan 8.250 nan 0.000 0.488 119 D N 0.000 120.243 120.400 -0.261 0.000 6.856 119 D HA 0.000 4.644 4.640 0.007 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