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 1q09_1_A DATA FIRST_RESID 44 DATA SEQUENCE DLQRLKFIRH ARQLGFSLES IRELLSIRID PEHHTCQESK GIVQERLQEV DATA SEQUENCE EARIAELQSM QRSLQRLNDA CCGTAHSSVY CSILEALEQG 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 44 D HA 0.000 nan 4.640 nan 0.000 0.175 44 D C 0.000 176.298 176.300 -0.004 0.000 2.045 44 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 44 D CB 0.000 40.801 40.800 0.002 0.000 0.688 45 L N 2.230 123.449 121.223 -0.007 0.000 2.295 45 L HA 0.224 4.564 4.340 -0.000 0.000 0.288 45 L C 1.644 178.507 176.870 -0.012 0.000 1.079 45 L CA 0.405 55.237 54.840 -0.012 0.000 0.830 45 L CB 1.491 43.542 42.059 -0.013 0.000 1.200 45 L HN 0.094 nan 8.230 nan 0.000 0.438 46 Q N 3.018 122.809 119.800 -0.014 0.000 2.181 46 Q HA -0.204 4.136 4.340 -0.000 0.000 0.205 46 Q C 1.904 177.902 176.000 -0.003 0.000 0.980 46 Q CA 2.024 57.823 55.803 -0.007 0.000 0.862 46 Q CB -0.044 28.689 28.738 -0.008 0.000 0.905 46 Q HN 0.700 nan 8.270 nan 0.000 0.429 47 R N -0.439 120.043 120.500 -0.031 0.000 2.241 47 R HA -0.096 4.244 4.340 -0.000 0.000 0.224 47 R C 1.676 178.014 176.300 0.064 0.000 1.101 47 R CA 1.154 57.241 56.100 -0.021 0.000 0.995 47 R CB -0.521 29.723 30.300 -0.094 0.000 0.870 47 R HN 0.301 nan 8.270 nan 0.000 0.463 48 L N 0.848 122.081 121.223 0.017 0.000 2.156 48 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 48 L C 2.736 179.580 176.870 -0.044 0.000 1.095 48 L CA 1.389 56.230 54.840 0.002 0.000 0.770 48 L CB -0.385 41.667 42.059 -0.011 0.000 0.914 48 L HN 0.227 nan 8.230 nan 0.000 0.439 49 K N -0.002 120.352 120.400 -0.077 0.000 2.103 49 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 49 K C 2.155 178.492 176.600 -0.439 0.000 1.052 49 K CA 1.111 57.236 56.287 -0.271 0.000 0.945 49 K CB -0.091 32.311 32.500 -0.162 0.000 0.722 49 K HN 0.059 nan 8.250 nan 0.000 0.443 50 F N 1.643 121.439 119.950 -0.256 0.000 2.069 50 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 50 F C 1.729 177.466 175.800 -0.105 0.000 1.113 50 F CA 1.576 59.501 58.000 -0.126 0.000 1.214 50 F CB -0.161 38.803 39.000 -0.059 0.000 0.978 50 F HN -0.046 nan 8.300 nan 0.000 0.474 51 I N 0.120 120.743 120.570 0.088 0.000 2.226 51 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 51 I C 2.723 178.804 176.117 -0.061 0.000 1.100 51 I CA 1.576 62.880 61.300 0.006 0.000 1.374 51 I CB -0.569 37.468 38.000 0.062 0.000 1.057 51 I HN 0.127 nan 8.210 nan 0.000 0.413 52 R N 0.457 120.897 120.500 -0.100 0.000 2.091 52 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 52 R C 2.273 178.575 176.300 0.004 0.000 1.136 52 R CA 1.891 57.950 56.100 -0.070 0.000 0.959 52 R CB -0.401 29.832 30.300 -0.111 0.000 0.856 52 R HN 0.506 nan 8.270 nan 0.000 0.437 53 H N -0.834 118.213 119.070 -0.038 0.000 2.389 53 H HA -0.039 4.517 4.556 -0.000 0.000 0.299 53 H C 2.070 177.369 175.328 -0.048 0.000 1.081 53 H CA 0.842 56.859 56.048 -0.051 0.000 1.345 53 H CB 0.055 29.771 29.762 -0.076 0.000 1.393 53 H HN 0.399 nan 8.280 nan 0.000 0.520 54 A N 1.038 123.855 122.820 -0.005 0.000 1.930 54 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 54 A C 2.235 179.942 177.584 0.204 0.000 1.175 54 A CA 1.319 53.402 52.037 0.076 0.000 0.627 54 A CB -0.280 18.596 19.000 -0.206 0.000 0.815 54 A HN 0.160 nan 8.150 nan 0.000 0.443 55 R N 0.167 120.720 120.500 0.089 0.000 2.073 55 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 55 R C 2.239 178.572 176.300 0.055 0.000 1.134 55 R CA 1.981 58.124 56.100 0.072 0.000 0.952 55 R CB -0.583 29.741 30.300 0.039 0.000 0.850 55 R HN 0.721 nan 8.270 nan 0.000 0.433 56 Q N -0.687 119.149 119.800 0.060 0.000 2.439 56 Q HA -0.096 4.244 4.340 -0.000 0.000 0.211 56 Q C 0.724 176.726 176.000 0.003 0.000 0.978 56 Q CA 0.614 56.439 55.803 0.036 0.000 0.897 56 Q CB 0.079 28.851 28.738 0.058 0.000 0.956 56 Q HN 0.157 nan 8.270 nan 0.000 0.483 57 L N -1.028 120.199 121.223 0.006 0.000 2.607 57 L HA 0.230 4.570 4.340 -0.000 0.000 0.228 57 L C 1.028 177.754 176.870 -0.240 0.000 1.123 57 L CA 0.892 55.670 54.840 -0.103 0.000 0.890 57 L CB 0.184 42.207 42.059 -0.059 0.000 1.103 57 L HN 0.277 nan 8.230 nan 0.000 0.468 58 G N -0.838 107.890 108.800 -0.121 0.000 2.176 58 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 58 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 58 G C 0.289 175.097 174.900 -0.155 0.000 1.024 58 G CA -0.169 44.853 45.100 -0.129 0.000 0.755 58 G HN 0.207 nan 8.290 nan 0.000 0.507 59 F N 2.038 121.970 119.950 -0.031 0.000 2.471 59 F HA 0.437 4.964 4.527 -0.000 0.000 0.353 59 F C 1.644 177.431 175.800 -0.021 0.000 1.113 59 F CA 0.353 58.335 58.000 -0.030 0.000 1.262 59 F CB 0.916 39.888 39.000 -0.047 0.000 1.146 59 F HN 0.324 nan 8.300 nan 0.000 0.578 60 S N 3.119 118.934 115.700 0.191 0.000 2.589 60 S HA 0.062 4.532 4.470 -0.000 0.000 0.265 60 S C 0.956 175.615 174.600 0.098 0.000 1.342 60 S CA -0.853 57.410 58.200 0.105 0.000 1.005 60 S CB 0.806 64.053 63.200 0.080 0.000 0.909 60 S HN 0.570 nan 8.310 nan 0.000 0.555 61 L N 0.886 122.145 121.223 0.060 0.000 2.083 61 L HA 0.003 4.343 4.340 -0.000 0.000 0.209 61 L C 2.714 179.606 176.870 0.037 0.000 1.083 61 L CA 1.855 56.722 54.840 0.044 0.000 0.752 61 L CB -1.403 40.675 42.059 0.031 0.000 0.899 61 L HN 0.902 nan 8.230 nan 0.000 0.433 62 E N -0.960 119.263 120.200 0.038 0.000 2.106 62 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 62 E C 2.369 178.984 176.600 0.024 0.000 0.984 62 E CA 1.378 57.795 56.400 0.029 0.000 0.806 62 E CB -0.095 29.623 29.700 0.029 0.000 0.750 62 E HN 0.315 nan 8.360 nan 0.000 0.458 63 S N -0.275 115.452 115.700 0.046 0.000 2.368 63 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 63 S C 1.921 176.486 174.600 -0.059 0.000 1.029 63 S CA 1.013 59.226 58.200 0.022 0.000 0.988 63 S CB -0.246 63.038 63.200 0.140 0.000 0.838 63 S HN 0.292 nan 8.310 nan 0.000 0.462 64 I N 1.172 121.724 120.570 -0.030 0.000 2.286 64 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 64 I C 2.560 178.674 176.117 -0.005 0.000 1.115 64 I CA 1.071 62.342 61.300 -0.049 0.000 1.392 64 I CB -0.292 37.708 38.000 -0.001 0.000 1.065 64 I HN 0.203 nan 8.210 nan 0.000 0.418 65 R N 0.666 121.166 120.500 0.000 0.000 2.096 65 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 65 R C 2.109 178.397 176.300 -0.020 0.000 1.127 65 R CA 1.375 57.475 56.100 0.000 0.000 0.968 65 R CB -0.293 30.009 30.300 0.002 0.000 0.861 65 R HN 0.472 nan 8.270 nan 0.000 0.440 66 E N 0.642 120.821 120.200 -0.035 0.000 2.106 66 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 66 E C 2.075 178.617 176.600 -0.096 0.000 0.984 66 E CA 0.896 57.257 56.400 -0.066 0.000 0.806 66 E CB -0.033 29.633 29.700 -0.056 0.000 0.750 66 E HN 0.272 nan 8.360 nan 0.000 0.458 67 L N 0.565 121.750 121.223 -0.064 0.000 2.056 67 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 67 L C 2.417 179.325 176.870 0.064 0.000 1.078 67 L CA 0.868 55.712 54.840 0.006 0.000 0.749 67 L CB -0.301 41.760 42.059 0.003 0.000 0.901 67 L HN 0.165 nan 8.230 nan 0.000 0.433 68 L N -1.106 120.162 121.223 0.075 0.000 2.191 68 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 68 L C 2.782 179.599 176.870 -0.089 0.000 1.103 68 L CA 1.043 55.873 54.840 -0.016 0.000 0.769 68 L CB -0.425 41.644 42.059 0.016 0.000 0.908 68 L HN 0.251 nan 8.230 nan 0.000 0.438 69 S N 0.072 115.715 115.700 -0.094 0.000 2.387 69 S HA -0.078 4.392 4.470 -0.000 0.000 0.226 69 S C 1.941 176.414 174.600 -0.212 0.000 1.026 69 S CA 0.843 58.972 58.200 -0.118 0.000 0.972 69 S CB -0.065 63.065 63.200 -0.116 0.000 0.814 69 S HN 0.298 nan 8.310 nan 0.000 0.477 70 I N 1.152 121.523 120.570 -0.332 0.000 2.286 70 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 70 I C 2.811 178.857 176.117 -0.118 0.000 1.104 70 I CA 1.125 62.200 61.300 -0.376 0.000 1.397 70 I CB -0.365 37.464 38.000 -0.286 0.000 1.072 70 I HN 0.302 nan 8.210 nan 0.000 0.417 71 R N 1.319 121.727 120.500 -0.154 0.000 2.091 71 R HA -0.205 4.134 4.340 -0.000 0.000 0.238 71 R C 2.348 178.556 176.300 -0.153 0.000 1.136 71 R CA 1.722 57.688 56.100 -0.222 0.000 0.959 71 R CB -0.321 29.653 30.300 -0.543 0.000 0.856 71 R HN 0.348 nan 8.270 nan 0.000 0.437 72 I N 0.149 120.647 120.570 -0.119 0.000 2.676 72 I HA -0.152 4.018 4.170 -0.000 0.000 0.259 72 I C 0.017 176.135 176.117 0.002 0.000 1.194 72 I CA 1.175 62.435 61.300 -0.067 0.000 1.473 72 I CB 0.196 38.161 38.000 -0.059 0.000 1.096 72 I HN 0.145 nan 8.210 nan 0.000 0.443 73 D N -0.147 120.293 120.400 0.066 0.000 2.879 73 D HA 0.153 4.793 4.640 -0.000 0.000 0.351 73 D C -1.575 174.882 176.300 0.261 0.000 1.239 73 D CA -1.648 52.446 54.000 0.157 0.000 0.771 73 D CB 0.516 41.413 40.800 0.162 0.000 1.176 73 D HN 0.081 nan 8.370 nan 0.000 0.496 74 P HA -0.187 nan 4.420 nan 0.000 0.217 74 P C 0.816 178.175 177.300 0.099 0.000 1.148 74 P CA 1.042 64.223 63.100 0.135 0.000 0.828 74 P CB 0.489 32.221 31.700 0.054 0.000 0.783 75 E N -1.031 119.208 120.200 0.064 0.000 2.396 75 E HA -0.163 4.187 4.350 -0.000 0.000 0.200 75 E C 0.757 177.158 176.600 -0.332 0.000 1.023 75 E CA 1.064 57.404 56.400 -0.100 0.000 0.857 75 E CB -0.919 28.713 29.700 -0.114 0.000 0.775 75 E HN 0.594 nan 8.360 nan 0.000 0.525 76 H N -1.172 117.838 119.070 -0.099 0.000 2.567 76 H HA 0.288 4.844 4.556 -0.000 0.000 0.267 76 H C -0.352 174.650 175.328 -0.542 0.000 1.148 76 H CA -0.193 55.693 56.048 -0.270 0.000 1.031 76 H CB 0.228 29.806 29.762 -0.306 0.000 1.691 76 H HN 0.038 nan 8.280 nan 0.000 0.588 77 H N -0.616 118.488 119.070 0.056 0.000 2.946 77 H HA 0.482 5.038 4.556 -0.000 0.000 0.365 77 H C 0.061 175.397 175.328 0.014 0.000 1.197 77 H CA -0.412 55.658 56.048 0.038 0.000 1.131 77 H CB 2.155 31.939 29.762 0.038 0.000 1.849 77 H HN 0.288 nan 8.280 nan 0.000 0.555 78 T N -2.819 111.821 114.554 0.145 0.000 2.888 78 T HA 0.238 4.588 4.350 -0.000 0.000 0.288 78 T C 1.123 175.864 174.700 0.068 0.000 1.063 78 T CA -0.602 61.543 62.100 0.076 0.000 1.010 78 T CB 0.830 69.726 68.868 0.047 0.000 1.214 78 T HN 0.623 nan 8.240 nan 0.000 0.533 79 C N 0.264 119.592 119.300 0.046 0.000 2.432 79 C HA -0.011 4.449 4.460 -0.000 0.000 0.280 79 C C 2.835 177.848 174.990 0.038 0.000 1.353 79 C CA 1.055 60.096 59.018 0.039 0.000 1.766 79 C CB -1.460 26.298 27.740 0.031 0.000 1.924 79 C HN 1.040 nan 8.230 nan 0.000 0.509 80 Q N 1.043 120.867 119.800 0.039 0.000 2.084 80 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 80 Q C 1.991 178.016 176.000 0.042 0.000 0.978 80 Q CA 1.699 57.525 55.803 0.037 0.000 0.844 80 Q CB -0.049 28.710 28.738 0.034 0.000 0.898 80 Q HN 0.686 nan 8.270 nan 0.000 0.426 81 E N 0.203 120.435 120.200 0.053 0.000 2.047 81 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 81 E C 2.178 178.794 176.600 0.028 0.000 0.987 81 E CA 1.492 57.923 56.400 0.051 0.000 0.799 81 E CB -0.062 29.688 29.700 0.083 0.000 0.752 81 E HN 0.476 nan 8.360 nan 0.000 0.449 82 S N 1.215 116.929 115.700 0.024 0.000 2.402 82 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 82 S C 1.967 176.579 174.600 0.021 0.000 1.021 82 S CA 1.237 59.440 58.200 0.005 0.000 0.974 82 S CB -0.129 63.079 63.200 0.013 0.000 0.800 82 S HN 0.089 nan 8.310 nan 0.000 0.484 83 K N 1.488 121.909 120.400 0.034 0.000 2.103 83 K HA 0.042 4.362 4.320 -0.000 0.000 0.204 83 K C 2.309 178.940 176.600 0.052 0.000 1.052 83 K CA 1.042 57.356 56.287 0.044 0.000 0.945 83 K CB -0.875 31.648 32.500 0.038 0.000 0.722 83 K HN 0.451 nan 8.250 nan 0.000 0.443 84 G N 1.505 110.332 108.800 0.044 0.000 2.440 84 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 84 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 84 G C 1.463 176.401 174.900 0.064 0.000 1.154 84 G CA 0.972 46.100 45.100 0.047 0.000 0.767 84 G HN 0.267 nan 8.290 nan 0.000 0.552 85 I N 0.219 120.826 120.570 0.061 0.000 2.286 85 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 85 I C 2.700 178.948 176.117 0.218 0.000 1.115 85 I CA 0.417 61.772 61.300 0.091 0.000 1.392 85 I CB -0.188 37.810 38.000 -0.004 0.000 1.065 85 I HN 0.035 nan 8.210 nan 0.000 0.418 86 V N 0.343 120.373 119.914 0.194 0.000 2.379 86 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 86 V C 2.405 178.588 176.094 0.149 0.000 1.044 86 V CA 1.684 64.148 62.300 0.272 0.000 1.036 86 V CB -0.576 31.360 31.823 0.189 0.000 0.664 86 V HN 0.449 nan 8.190 nan 0.000 0.453 87 Q N -0.508 119.349 119.800 0.094 0.000 2.084 87 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 87 Q C 2.360 178.387 176.000 0.045 0.000 0.978 87 Q CA 1.746 57.581 55.803 0.054 0.000 0.844 87 Q CB -0.168 28.595 28.738 0.042 0.000 0.898 87 Q HN 0.653 nan 8.270 nan 0.000 0.426 88 E N 0.604 120.843 120.200 0.064 0.000 2.038 88 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 88 E C 2.076 178.693 176.600 0.029 0.000 1.000 88 E CA 1.057 57.487 56.400 0.051 0.000 0.803 88 E CB 0.068 29.810 29.700 0.071 0.000 0.750 88 E HN 0.021 nan 8.360 nan 0.000 0.448 89 R N 0.864 121.389 120.500 0.042 0.000 2.096 89 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 89 R C 2.289 178.514 176.300 -0.126 0.000 1.127 89 R CA 1.012 57.057 56.100 -0.092 0.000 0.968 89 R CB -0.847 29.261 30.300 -0.319 0.000 0.861 89 R HN 0.237 nan 8.270 nan 0.000 0.440 90 L N 0.649 121.828 121.223 -0.073 0.000 2.056 90 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 90 L C 1.949 178.791 176.870 -0.046 0.000 1.078 90 L CA 1.840 56.641 54.840 -0.064 0.000 0.749 90 L CB -0.474 41.570 42.059 -0.026 0.000 0.901 90 L HN 0.304 nan 8.230 nan 0.000 0.433 91 Q N -0.826 118.958 119.800 -0.026 0.000 2.119 91 Q HA -0.231 4.109 4.340 -0.000 0.000 0.201 91 Q C 2.127 178.112 176.000 -0.026 0.000 0.972 91 Q CA 1.587 57.379 55.803 -0.019 0.000 0.847 91 Q CB -0.143 28.592 28.738 -0.005 0.000 0.903 91 Q HN 0.642 nan 8.270 nan 0.000 0.433 92 E N 0.201 120.380 120.200 -0.035 0.000 2.077 92 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 92 E C 1.910 178.480 176.600 -0.049 0.000 0.989 92 E CA 1.149 57.526 56.400 -0.038 0.000 0.800 92 E CB 0.217 29.890 29.700 -0.045 0.000 0.746 92 E HN 0.140 nan 8.360 nan 0.000 0.452 93 V N 1.385 121.258 119.914 -0.069 0.000 2.358 93 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 93 V C 2.022 178.087 176.094 -0.049 0.000 1.047 93 V CA 1.972 64.230 62.300 -0.070 0.000 1.035 93 V CB -0.430 31.335 31.823 -0.097 0.000 0.658 93 V HN 0.276 nan 8.190 nan 0.000 0.452 94 E N 0.414 120.589 120.200 -0.041 0.000 2.150 94 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 94 E C 2.299 178.884 176.600 -0.024 0.000 0.985 94 E CA 1.188 57.570 56.400 -0.030 0.000 0.814 94 E CB -0.274 29.411 29.700 -0.024 0.000 0.752 94 E HN 0.604 nan 8.360 nan 0.000 0.466 95 A N 1.520 124.326 122.820 -0.023 0.000 1.930 95 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 95 A C 2.118 179.691 177.584 -0.019 0.000 1.175 95 A CA 0.859 52.886 52.037 -0.018 0.000 0.627 95 A CB -0.163 18.828 19.000 -0.015 0.000 0.815 95 A HN -0.020 nan 8.150 nan 0.000 0.443 96 R N -0.053 120.433 120.500 -0.024 0.000 2.070 96 R HA -0.019 4.321 4.340 -0.000 0.000 0.233 96 R C 1.994 178.281 176.300 -0.021 0.000 1.137 96 R CA 1.505 57.591 56.100 -0.023 0.000 0.945 96 R CB -0.955 29.328 30.300 -0.029 0.000 0.845 96 R HN 0.641 nan 8.270 nan 0.000 0.430 97 I N 0.603 121.159 120.570 -0.024 0.000 2.248 97 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 97 I C 2.366 178.473 176.117 -0.017 0.000 1.107 97 I CA 1.505 62.792 61.300 -0.022 0.000 1.373 97 I CB -0.361 37.624 38.000 -0.024 0.000 1.055 97 I HN 0.139 nan 8.210 nan 0.000 0.418 98 A N 0.969 123.779 122.820 -0.015 0.000 1.898 98 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 98 A C 2.273 179.851 177.584 -0.010 0.000 1.181 98 A CA 1.713 53.743 52.037 -0.012 0.000 0.620 98 A CB -0.621 18.373 19.000 -0.011 0.000 0.819 98 A HN 0.633 nan 8.150 nan 0.000 0.442 99 E N -0.124 120.070 120.200 -0.011 0.000 2.274 99 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 99 E C 1.704 178.298 176.600 -0.009 0.000 0.996 99 E CA 0.765 57.160 56.400 -0.009 0.000 0.840 99 E CB -0.290 29.405 29.700 -0.009 0.000 0.772 99 E HN 0.580 nan 8.360 nan 0.000 0.491 100 L N 0.396 121.613 121.223 -0.011 0.000 2.270 100 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 100 L C 2.536 179.401 176.870 -0.009 0.000 1.104 100 L CA 0.779 55.613 54.840 -0.010 0.000 0.804 100 L CB -0.129 41.923 42.059 -0.013 0.000 0.937 100 L HN 0.171 nan 8.230 nan 0.000 0.450 101 Q N -1.144 118.650 119.800 -0.009 0.000 2.245 101 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 101 Q C 2.380 178.376 176.000 -0.006 0.000 0.955 101 Q CA 1.237 57.036 55.803 -0.008 0.000 0.870 101 Q CB 0.103 28.835 28.738 -0.008 0.000 0.945 101 Q HN 0.326 nan 8.270 nan 0.000 0.461 102 S N 0.501 116.197 115.700 -0.006 0.000 2.355 102 S HA -0.128 4.342 4.470 -0.000 0.000 0.222 102 S C 1.941 176.539 174.600 -0.004 0.000 1.031 102 S CA 0.985 59.182 58.200 -0.005 0.000 0.993 102 S CB 0.005 63.202 63.200 -0.005 0.000 0.859 102 S HN 0.271 nan 8.310 nan 0.000 0.453 103 M N 0.929 120.527 119.600 -0.004 0.000 2.086 103 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 103 M C 2.575 178.873 176.300 -0.003 0.000 1.067 103 M CA 1.604 56.902 55.300 -0.004 0.000 1.116 103 M CB -0.581 32.016 32.600 -0.005 0.000 1.348 103 M HN 0.351 nan 8.290 nan 0.000 0.407 104 Q N 1.075 120.873 119.800 -0.004 0.000 2.152 104 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 104 Q C 1.910 177.909 176.000 -0.002 0.000 0.985 104 Q CA 1.803 57.604 55.803 -0.003 0.000 0.863 104 Q CB -0.168 28.567 28.738 -0.005 0.000 0.904 104 Q HN 0.510 nan 8.270 nan 0.000 0.422 105 R N -0.642 119.856 120.500 -0.002 0.000 2.075 105 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 105 R C 2.570 178.870 176.300 -0.000 0.000 1.126 105 R CA 1.390 57.489 56.100 -0.001 0.000 0.963 105 R CB -0.079 30.220 30.300 -0.002 0.000 0.858 105 R HN 0.156 nan 8.270 nan 0.000 0.435 106 S N 1.199 116.899 115.700 -0.000 0.000 2.368 106 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 106 S C 1.961 176.562 174.600 0.002 0.000 1.029 106 S CA 0.891 59.092 58.200 0.001 0.000 0.988 106 S CB -0.100 63.100 63.200 0.000 0.000 0.838 106 S HN 0.190 nan 8.310 nan 0.000 0.462 107 L N 1.135 122.358 121.223 0.001 0.000 2.141 107 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 107 L C 2.701 179.573 176.870 0.003 0.000 1.094 107 L CA 1.002 55.843 54.840 0.002 0.000 0.763 107 L CB -0.386 41.673 42.059 0.000 0.000 0.908 107 L HN 0.268 nan 8.230 nan 0.000 0.437 108 Q N 0.455 120.256 119.800 0.002 0.000 2.079 108 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 108 Q C 2.252 178.255 176.000 0.004 0.000 0.974 108 Q CA 1.580 57.384 55.803 0.003 0.000 0.840 108 Q CB 0.035 28.774 28.738 0.001 0.000 0.898 108 Q HN 0.288 nan 8.270 nan 0.000 0.430 109 R N -0.540 119.963 120.500 0.004 0.000 2.066 109 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 109 R C 2.392 178.698 176.300 0.009 0.000 1.131 109 R CA 1.422 57.525 56.100 0.006 0.000 0.955 109 R CB -0.438 29.866 30.300 0.006 0.000 0.851 109 R HN 0.270 nan 8.270 nan 0.000 0.432 110 L N 0.710 121.938 121.223 0.008 0.000 2.012 110 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 110 L C 2.289 179.167 176.870 0.013 0.000 1.073 110 L CA 1.610 56.456 54.840 0.011 0.000 0.748 110 L CB -0.562 41.502 42.059 0.008 0.000 0.891 110 L HN 0.276 nan 8.230 nan 0.000 0.431 111 N N -0.011 118.696 118.700 0.011 0.000 2.084 111 N HA -0.221 4.519 4.740 -0.000 0.000 0.190 111 N C 1.486 177.004 175.510 0.013 0.000 1.030 111 N CA 1.737 54.794 53.050 0.011 0.000 0.849 111 N CB -0.013 38.479 38.487 0.008 0.000 1.012 111 N HN 0.197 nan 8.380 nan 0.000 0.423 112 D N -0.370 120.036 120.400 0.011 0.000 2.219 112 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 112 D C 1.588 177.897 176.300 0.014 0.000 0.970 112 D CA 1.093 55.100 54.000 0.010 0.000 0.851 112 D CB -0.353 40.451 40.800 0.007 0.000 0.943 112 D HN 0.482 nan 8.370 nan 0.000 0.488 113 A N 0.017 122.848 122.820 0.017 0.000 2.016 113 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 113 A C 1.391 178.996 177.584 0.034 0.000 1.162 113 A CA 0.113 52.164 52.037 0.023 0.000 0.662 113 A CB -0.223 18.791 19.000 0.023 0.000 0.812 113 A HN 0.372 nan 8.150 nan 0.000 0.450 114 C N 0.566 119.889 119.300 0.037 0.000 2.514 114 C HA 0.348 4.808 4.460 -0.000 0.000 0.392 114 C C 2.286 177.307 174.990 0.051 0.000 1.294 114 C CA -0.674 58.376 59.018 0.054 0.000 1.957 114 C CB -0.441 27.327 27.740 0.047 0.000 2.541 114 C HN 0.742 nan 8.230 nan 0.000 0.569 115 C N 3.895 123.238 119.300 0.072 0.000 2.432 115 C HA 0.252 4.712 4.460 -0.000 0.000 0.280 115 C C 2.054 177.071 174.990 0.045 0.000 1.353 115 C CA 0.706 59.753 59.018 0.048 0.000 1.766 115 C CB -1.860 25.903 27.740 0.039 0.000 1.924 115 C HN 1.982 nan 8.230 nan 0.000 0.509 116 G N 1.099 109.936 108.800 0.061 0.000 2.168 116 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 116 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 116 G C 0.212 175.141 174.900 0.049 0.000 0.997 116 G CA 1.420 46.548 45.100 0.047 0.000 0.708 116 G HN 1.233 nan 8.290 nan 0.000 0.520 117 T N -4.010 110.585 114.554 0.068 0.000 2.855 117 T HA 0.764 5.114 4.350 -0.000 0.000 0.275 117 T C 1.776 176.528 174.700 0.087 0.000 1.022 117 T CA 0.575 62.712 62.100 0.062 0.000 0.977 117 T CB 1.137 70.032 68.868 0.045 0.000 1.559 117 T HN 1.259 nan 8.240 nan 0.000 0.600 118 A N -0.869 122.000 122.820 0.082 0.000 2.209 118 A HA 0.092 4.412 4.320 -0.000 0.000 0.212 118 A C 1.110 178.781 177.584 0.146 0.000 1.158 118 A CA 0.171 52.260 52.037 0.087 0.000 0.742 118 A CB -1.665 17.373 19.000 0.063 0.000 0.790 118 A HN 0.948 nan 8.150 nan 0.000 0.472 119 H N 1.281 120.380 119.070 0.047 0.000 3.214 119 H HA 0.018 4.574 4.556 -0.000 0.000 0.291 119 H C 0.553 175.950 175.328 0.114 0.000 0.926 119 H CA 0.347 56.444 56.048 0.081 0.000 1.409 119 H CB 0.385 30.188 29.762 0.068 0.000 1.406 119 H HN 0.361 nan 8.280 nan 0.000 0.561 120 S N 3.047 118.801 115.700 0.091 0.000 2.563 120 S HA -0.102 4.368 4.470 -0.000 0.000 0.294 120 S C 1.527 176.033 174.600 -0.156 0.000 1.279 120 S CA 0.080 58.267 58.200 -0.023 0.000 1.069 120 S CB 0.394 63.589 63.200 -0.008 0.000 0.828 120 S HN 0.788 nan 8.310 nan 0.000 0.497 121 S N 4.036 119.666 115.700 -0.116 0.000 2.584 121 S HA -0.058 4.412 4.470 -0.000 0.000 0.240 121 S C 1.489 175.979 174.600 -0.183 0.000 0.975 121 S CA 0.788 58.918 58.200 -0.118 0.000 0.949 121 S CB -0.382 62.776 63.200 -0.069 0.000 0.761 121 S HN 0.606 nan 8.310 nan 0.000 0.536 122 V N 0.247 119.976 119.914 -0.308 0.000 2.759 122 V HA -0.086 4.034 4.120 -0.000 0.000 0.256 122 V C 1.414 177.203 176.094 -0.508 0.000 1.080 122 V CA 1.421 63.455 62.300 -0.443 0.000 1.101 122 V CB -0.959 30.479 31.823 -0.642 0.000 0.698 122 V HN 0.701 nan 8.190 nan 0.000 0.477 123 Y N -2.222 117.957 120.300 -0.203 0.000 2.467 123 Y HA 0.309 4.859 4.550 -0.000 0.000 0.250 123 Y C 1.430 177.249 175.900 -0.136 0.000 1.155 123 Y CA -0.705 57.283 58.100 -0.186 0.000 1.249 123 Y CB 0.049 38.323 38.460 -0.309 0.000 1.146 123 Y HN 0.154 nan 8.280 nan 0.000 0.524 124 C N 2.433 121.714 119.300 -0.032 0.000 2.592 124 C HA -0.000 4.460 4.460 -0.000 0.000 0.408 124 C C 2.179 177.185 174.990 0.026 0.000 1.436 124 C CA 0.710 59.731 59.018 0.006 0.000 1.595 124 C CB -0.612 27.118 27.740 -0.017 0.000 2.487 124 C HN 0.690 nan 8.230 nan 0.000 0.610 125 S N 4.856 120.585 115.700 0.048 0.000 2.423 125 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 125 S C 1.549 176.163 174.600 0.023 0.000 1.014 125 S CA 1.281 59.504 58.200 0.040 0.000 0.965 125 S CB -0.383 62.845 63.200 0.047 0.000 0.785 125 S HN 0.830 nan 8.310 nan 0.000 0.495 126 I N 1.646 122.228 120.570 0.020 0.000 2.179 126 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 126 I C 2.391 178.510 176.117 0.004 0.000 1.088 126 I CA 1.348 62.655 61.300 0.012 0.000 1.357 126 I CB -0.466 37.541 38.000 0.011 0.000 1.051 126 I HN 0.289 nan 8.210 nan 0.000 0.409 127 L N 0.140 121.363 121.223 -0.001 0.000 2.093 127 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 127 L C 2.558 179.424 176.870 -0.006 0.000 1.085 127 L CA 1.292 56.127 54.840 -0.009 0.000 0.755 127 L CB -0.648 41.399 42.059 -0.020 0.000 0.904 127 L HN 0.324 nan 8.230 nan 0.000 0.435 128 E N 0.646 120.846 120.200 -0.001 0.000 2.072 128 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 128 E C 2.255 178.858 176.600 0.004 0.000 0.985 128 E CA 1.164 57.566 56.400 0.003 0.000 0.801 128 E CB 0.057 29.765 29.700 0.012 0.000 0.750 128 E HN 0.432 nan 8.360 nan 0.000 0.452 129 A N 1.096 123.920 122.820 0.007 0.000 1.858 129 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 129 A C 2.179 179.765 177.584 0.003 0.000 1.190 129 A CA 1.144 53.185 52.037 0.006 0.000 0.617 129 A CB -0.784 18.221 19.000 0.008 0.000 0.827 129 A HN 0.325 nan 8.150 nan 0.000 0.443 130 L N -0.779 120.445 121.223 0.001 0.000 2.349 130 L HA -0.192 4.148 4.340 -0.000 0.000 0.220 130 L C 2.480 179.348 176.870 -0.003 0.000 1.130 130 L CA 1.374 56.213 54.840 -0.001 0.000 0.791 130 L CB -0.352 41.705 42.059 -0.003 0.000 0.918 130 L HN 0.444 nan 8.230 nan 0.000 0.444 131 E N -0.339 119.859 120.200 -0.003 0.000 2.076 131 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 131 E C 2.262 178.861 176.600 -0.002 0.000 0.979 131 E CA 0.945 57.342 56.400 -0.004 0.000 0.807 131 E CB 0.161 29.858 29.700 -0.005 0.000 0.761 131 E HN 0.368 nan 8.360 nan 0.000 0.454 132 Q N -0.344 119.456 119.800 -0.000 0.000 2.137 132 Q HA 0.164 4.504 4.340 -0.000 0.000 0.198 132 Q C 1.184 177.184 176.000 0.000 0.000 0.960 132 Q CA 0.970 56.774 55.803 0.001 0.000 0.847 132 Q CB -0.345 28.394 28.738 0.003 0.000 0.915 132 Q HN 0.240 nan 8.270 nan 0.000 0.448 133 G N 0.000 108.800 108.800 0.000 0.000 5.446 133 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 133 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 133 G CA 0.000 45.100 45.100 0.000 0.000 0.502 133 G HN 0.000 nan 8.290 nan 0.000 0.925