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 1q08_1_A DATA FIRST_RESID 43 DATA SEQUENCE SDLQRLKFIR HARQLGFSLE SIRELLSIRI DPEHHTCQES KGIVQERLQE DATA SEQUENCE VEARIAELQS MQRSLQRLND ACCGTAHSSV YCSILEALEQ GASG 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 43 S HA 0.000 nan 4.470 nan 0.000 0.327 43 S C 0.000 174.596 174.600 -0.007 0.000 1.055 43 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 43 S CB 0.000 63.201 63.200 0.002 0.000 0.593 44 D N 0.623 121.020 120.400 -0.004 0.000 2.149 44 D HA 0.051 4.691 4.640 0.000 0.000 0.201 44 D C 1.930 178.231 176.300 0.001 0.000 0.972 44 D CA 1.135 55.133 54.000 -0.004 0.000 0.835 44 D CB -0.272 40.526 40.800 -0.003 0.000 0.966 44 D HN 0.428 nan 8.370 nan 0.000 0.476 45 L N 0.569 121.794 121.223 0.004 0.000 2.056 45 L HA -0.189 4.151 4.340 0.000 0.000 0.207 45 L C 2.599 179.476 176.870 0.012 0.000 1.078 45 L CA 0.876 55.720 54.840 0.006 0.000 0.749 45 L CB -0.321 41.743 42.059 0.008 0.000 0.901 45 L HN -0.036 nan 8.230 nan 0.000 0.433 46 Q N 0.667 120.479 119.800 0.020 0.000 2.119 46 Q HA -0.217 4.123 4.340 0.000 0.000 0.201 46 Q C 2.202 178.236 176.000 0.058 0.000 0.972 46 Q CA 1.618 57.446 55.803 0.041 0.000 0.847 46 Q CB -0.140 28.619 28.738 0.035 0.000 0.903 46 Q HN 0.280 nan 8.270 nan 0.000 0.433 47 R N -0.663 119.853 120.500 0.027 0.000 2.081 47 R HA -0.128 4.212 4.340 0.000 0.000 0.235 47 R C 2.044 178.391 176.300 0.079 0.000 1.131 47 R CA 1.446 57.565 56.100 0.031 0.000 0.960 47 R CB -0.550 29.743 30.300 -0.013 0.000 0.856 47 R HN 0.378 nan 8.270 nan 0.000 0.436 48 L N 1.318 122.561 121.223 0.033 0.000 2.083 48 L HA -0.101 4.239 4.340 0.000 0.000 0.209 48 L C 2.187 179.037 176.870 -0.033 0.000 1.083 48 L CA 1.908 56.754 54.840 0.010 0.000 0.752 48 L CB -0.495 41.559 42.059 -0.008 0.000 0.899 48 L HN 0.200 nan 8.230 nan 0.000 0.433 49 K N -1.312 119.059 120.400 -0.048 0.000 2.057 49 K HA -0.254 4.066 4.320 0.000 0.000 0.207 49 K C 2.185 178.620 176.600 -0.275 0.000 1.049 49 K CA 1.849 58.010 56.287 -0.209 0.000 0.931 49 K CB -0.450 32.006 32.500 -0.073 0.000 0.714 49 K HN 0.325 nan 8.250 nan 0.000 0.440 50 F N 1.585 121.465 119.950 -0.116 0.000 2.069 50 F HA -0.189 4.339 4.527 0.000 0.000 0.298 50 F C 1.784 177.566 175.800 -0.029 0.000 1.113 50 F CA 1.635 59.628 58.000 -0.011 0.000 1.214 50 F CB -0.140 38.860 39.000 0.001 0.000 0.978 50 F HN -0.022 nan 8.300 nan 0.000 0.474 51 I N -0.217 120.448 120.570 0.157 0.000 2.226 51 I HA -0.299 3.871 4.170 0.000 0.000 0.245 51 I C 2.495 178.583 176.117 -0.049 0.000 1.100 51 I CA 1.195 62.532 61.300 0.062 0.000 1.374 51 I CB -0.459 37.599 38.000 0.096 0.000 1.057 51 I HN 0.053 nan 8.210 nan 0.000 0.413 52 R N 0.199 120.633 120.500 -0.110 0.000 2.083 52 R HA -0.180 4.160 4.340 0.000 0.000 0.237 52 R C 2.387 178.636 176.300 -0.085 0.000 1.137 52 R CA 1.517 57.539 56.100 -0.130 0.000 0.951 52 R CB -0.685 29.483 30.300 -0.221 0.000 0.851 52 R HN 0.413 nan 8.270 nan 0.000 0.434 53 H N -0.647 118.389 119.070 -0.056 0.000 2.353 53 H HA 0.020 4.576 4.556 0.000 0.000 0.300 53 H C 1.844 177.137 175.328 -0.057 0.000 1.090 53 H CA 1.522 57.527 56.048 -0.071 0.000 1.327 53 H CB -0.545 29.150 29.762 -0.111 0.000 1.383 53 H HN 0.321 nan 8.280 nan 0.000 0.508 54 A N 1.326 124.145 122.820 -0.002 0.000 1.898 54 A HA -0.148 4.172 4.320 0.000 0.000 0.216 54 A C 2.485 180.193 177.584 0.206 0.000 1.181 54 A CA 1.191 53.290 52.037 0.103 0.000 0.620 54 A CB -0.318 18.609 19.000 -0.123 0.000 0.819 54 A HN 0.306 nan 8.150 nan 0.000 0.442 55 R N -0.505 120.048 120.500 0.089 0.000 2.115 55 R HA -0.101 4.239 4.340 0.000 0.000 0.230 55 R C 2.260 178.584 176.300 0.041 0.000 1.111 55 R CA 1.374 57.516 56.100 0.069 0.000 0.976 55 R CB -0.263 30.058 30.300 0.035 0.000 0.870 55 R HN 0.674 nan 8.270 nan 0.000 0.445 56 Q N 0.347 120.174 119.800 0.045 0.000 2.224 56 Q HA -0.054 4.286 4.340 0.000 0.000 0.203 56 Q C 1.672 177.665 176.000 -0.013 0.000 0.970 56 Q CA 0.866 56.685 55.803 0.026 0.000 0.865 56 Q CB 0.128 28.901 28.738 0.058 0.000 0.922 56 Q HN 0.370 nan 8.270 nan 0.000 0.445 57 L N -0.875 120.335 121.223 -0.022 0.000 2.591 57 L HA 0.159 4.500 4.340 0.000 0.000 0.228 57 L C 1.053 177.746 176.870 -0.295 0.000 1.133 57 L CA 0.358 55.105 54.840 -0.155 0.000 0.880 57 L CB 0.021 41.979 42.059 -0.169 0.000 1.033 57 L HN 0.384 nan 8.230 nan 0.000 0.450 58 G N -0.053 108.652 108.800 -0.158 0.000 2.143 58 G HA2 -0.307 3.653 3.960 0.000 0.000 0.249 58 G HA3 -0.307 3.653 3.960 0.000 0.000 0.249 58 G C 0.195 175.010 174.900 -0.141 0.000 0.981 58 G CA -0.423 44.590 45.100 -0.145 0.000 0.665 58 G HN 0.207 nan 8.290 nan 0.000 0.528 59 F N 2.404 122.341 119.950 -0.022 0.000 2.607 59 F HA 0.361 4.889 4.527 0.001 0.000 0.374 59 F C 1.740 177.533 175.800 -0.011 0.000 1.104 59 F CA 0.546 58.535 58.000 -0.018 0.000 1.296 59 F CB 0.625 39.609 39.000 -0.027 0.000 1.085 59 F HN 0.333 nan 8.300 nan 0.000 0.584 60 S N 3.545 119.364 115.700 0.198 0.000 2.596 60 S HA 0.053 4.523 4.470 0.000 0.000 0.260 60 S C 0.950 175.610 174.600 0.100 0.000 1.336 60 S CA -0.865 57.401 58.200 0.110 0.000 0.993 60 S CB 0.792 64.042 63.200 0.084 0.000 0.923 60 S HN 0.693 nan 8.310 nan 0.000 0.567 61 L N 0.761 122.022 121.223 0.063 0.000 2.042 61 L HA -0.041 4.299 4.340 0.000 0.000 0.210 61 L C 2.421 179.317 176.870 0.043 0.000 1.076 61 L CA 1.921 56.790 54.840 0.049 0.000 0.749 61 L CB -1.301 40.778 42.059 0.034 0.000 0.893 61 L HN 0.902 nan 8.230 nan 0.000 0.432 62 E N -0.846 119.380 120.200 0.043 0.000 2.051 62 E HA -0.188 4.162 4.350 0.000 0.000 0.192 62 E C 2.135 178.752 176.600 0.028 0.000 0.991 62 E CA 1.508 57.928 56.400 0.033 0.000 0.799 62 E CB -0.108 29.612 29.700 0.035 0.000 0.748 62 E HN 0.537 nan 8.360 nan 0.000 0.449 63 S N 0.667 116.397 115.700 0.051 0.000 2.368 63 S HA -0.090 4.381 4.470 0.000 0.000 0.224 63 S C 2.016 176.580 174.600 -0.060 0.000 1.029 63 S CA 0.680 58.891 58.200 0.019 0.000 0.988 63 S CB -0.102 63.182 63.200 0.141 0.000 0.838 63 S HN 0.209 nan 8.310 nan 0.000 0.462 64 I N 1.117 121.682 120.570 -0.008 0.000 2.315 64 I HA -0.173 3.998 4.170 0.000 0.000 0.248 64 I C 2.632 178.753 176.117 0.008 0.000 1.117 64 I CA 1.043 62.333 61.300 -0.018 0.000 1.404 64 I CB -0.265 37.759 38.000 0.040 0.000 1.071 64 I HN 0.190 nan 8.210 nan 0.000 0.419 65 R N 0.698 121.203 120.500 0.007 0.000 2.081 65 R HA -0.186 4.154 4.340 0.000 0.000 0.235 65 R C 2.176 178.462 176.300 -0.025 0.000 1.131 65 R CA 1.552 57.653 56.100 0.001 0.000 0.960 65 R CB -0.230 30.072 30.300 0.004 0.000 0.856 65 R HN 0.437 nan 8.270 nan 0.000 0.436 66 E N 0.497 120.673 120.200 -0.041 0.000 2.072 66 E HA -0.163 4.188 4.350 0.000 0.000 0.191 66 E C 2.063 178.592 176.600 -0.118 0.000 0.985 66 E CA 0.955 57.308 56.400 -0.079 0.000 0.801 66 E CB -0.061 29.599 29.700 -0.065 0.000 0.750 66 E HN 0.267 nan 8.360 nan 0.000 0.452 67 L N 0.678 121.848 121.223 -0.089 0.000 2.046 67 L HA -0.215 4.126 4.340 0.000 0.000 0.208 67 L C 2.436 179.330 176.870 0.039 0.000 1.077 67 L CA 0.892 55.712 54.840 -0.032 0.000 0.747 67 L CB -0.329 41.696 42.059 -0.057 0.000 0.896 67 L HN 0.187 nan 8.230 nan 0.000 0.432 68 L N -1.167 120.080 121.223 0.040 0.000 2.046 68 L HA -0.195 4.145 4.340 0.000 0.000 0.208 68 L C 2.721 179.516 176.870 -0.125 0.000 1.077 68 L CA 1.073 55.880 54.840 -0.054 0.000 0.747 68 L CB -0.436 41.617 42.059 -0.009 0.000 0.896 68 L HN 0.187 nan 8.230 nan 0.000 0.432 69 S N 0.081 115.712 115.700 -0.114 0.000 2.370 69 S HA -0.154 4.316 4.470 0.000 0.000 0.226 69 S C 1.938 176.415 174.600 -0.206 0.000 1.033 69 S CA 1.314 59.438 58.200 -0.126 0.000 1.011 69 S CB -0.272 62.858 63.200 -0.116 0.000 0.852 69 S HN 0.296 nan 8.310 nan 0.000 0.457 70 I N 1.079 121.442 120.570 -0.344 0.000 2.252 70 I HA -0.188 3.982 4.170 0.000 0.000 0.245 70 I C 2.701 178.746 176.117 -0.120 0.000 1.102 70 I CA 1.093 62.189 61.300 -0.340 0.000 1.385 70 I CB -0.337 37.497 38.000 -0.276 0.000 1.064 70 I HN 0.224 nan 8.210 nan 0.000 0.414 71 R N 1.565 121.964 120.500 -0.168 0.000 2.096 71 R HA -0.212 4.128 4.340 0.000 0.000 0.240 71 R C 2.204 178.403 176.300 -0.169 0.000 1.139 71 R CA 2.156 58.107 56.100 -0.248 0.000 0.952 71 R CB -0.215 29.728 30.300 -0.595 0.000 0.854 71 R HN 0.443 nan 8.270 nan 0.000 0.436 72 I N -2.075 118.418 120.570 -0.130 0.000 3.728 72 I HA 0.116 4.287 4.170 0.000 0.000 0.307 72 I C -0.182 175.936 176.117 0.002 0.000 1.276 72 I CA 0.982 62.239 61.300 -0.072 0.000 1.285 72 I CB -0.156 37.801 38.000 -0.072 0.000 1.038 72 I HN 0.022 nan 8.210 nan 0.000 0.445 73 D N 2.261 122.698 120.400 0.060 0.000 2.945 73 D HA 0.272 4.912 4.640 0.000 0.000 0.369 73 D C -1.616 174.841 176.300 0.262 0.000 1.294 73 D CA -1.648 52.451 54.000 0.164 0.000 0.778 73 D CB 0.687 41.593 40.800 0.176 0.000 1.188 73 D HN 0.074 nan 8.370 nan 0.000 0.479 74 P HA -0.144 nan 4.420 nan 0.000 0.220 74 P C 0.806 178.160 177.300 0.090 0.000 1.148 74 P CA 0.917 64.094 63.100 0.128 0.000 0.803 74 P CB 0.539 32.271 31.700 0.053 0.000 0.782 75 E N -0.729 119.501 120.200 0.050 0.000 2.265 75 E HA -0.158 4.192 4.350 0.000 0.000 0.196 75 E C 0.915 177.320 176.600 -0.326 0.000 0.996 75 E CA 1.109 57.437 56.400 -0.120 0.000 0.832 75 E CB -0.978 28.628 29.700 -0.157 0.000 0.756 75 E HN 0.580 nan 8.360 nan 0.000 0.491 76 H N -1.075 117.959 119.070 -0.060 0.000 2.528 76 H HA 0.280 4.836 4.556 0.000 0.000 0.282 76 H C -0.227 174.836 175.328 -0.442 0.000 1.097 76 H CA -0.103 55.820 56.048 -0.209 0.000 1.121 76 H CB 0.231 29.849 29.762 -0.239 0.000 1.590 76 H HN 0.047 nan 8.280 nan 0.000 0.553 77 H N -0.635 118.467 119.070 0.053 0.000 2.907 77 H HA 0.475 5.031 4.556 0.000 0.000 0.361 77 H C 0.092 175.426 175.328 0.010 0.000 1.194 77 H CA -0.387 55.682 56.048 0.034 0.000 1.152 77 H CB 2.199 31.982 29.762 0.034 0.000 1.867 77 H HN 0.280 nan 8.280 nan 0.000 0.561 78 T N -2.821 111.822 114.554 0.148 0.000 2.888 78 T HA 0.235 4.586 4.350 0.000 0.000 0.288 78 T C 1.091 175.830 174.700 0.065 0.000 1.063 78 T CA -0.608 61.537 62.100 0.075 0.000 1.010 78 T CB 0.844 69.740 68.868 0.046 0.000 1.214 78 T HN 0.621 nan 8.240 nan 0.000 0.533 79 C N 0.225 119.551 119.300 0.043 0.000 2.432 79 C HA -0.008 4.452 4.460 0.000 0.000 0.280 79 C C 2.826 177.837 174.990 0.034 0.000 1.353 79 C CA 1.028 60.068 59.018 0.035 0.000 1.766 79 C CB -1.404 26.352 27.740 0.027 0.000 1.924 79 C HN 1.037 nan 8.230 nan 0.000 0.509 80 Q N 0.893 120.715 119.800 0.036 0.000 2.124 80 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 80 Q C 1.999 178.023 176.000 0.039 0.000 0.977 80 Q CA 1.652 57.475 55.803 0.034 0.000 0.850 80 Q CB -0.012 28.745 28.738 0.032 0.000 0.901 80 Q HN 0.694 nan 8.270 nan 0.000 0.429 81 E N -0.029 120.202 120.200 0.051 0.000 2.046 81 E HA -0.151 4.200 4.350 0.000 0.000 0.190 81 E C 2.179 178.792 176.600 0.022 0.000 0.982 81 E CA 1.395 57.826 56.400 0.051 0.000 0.800 81 E CB -0.024 29.732 29.700 0.093 0.000 0.756 81 E HN 0.441 nan 8.360 nan 0.000 0.449 82 S N 1.429 117.138 115.700 0.016 0.000 2.368 82 S HA -0.196 4.274 4.470 0.000 0.000 0.224 82 S C 2.010 176.615 174.600 0.008 0.000 1.029 82 S CA 1.269 59.464 58.200 -0.007 0.000 0.988 82 S CB -0.198 63.003 63.200 0.002 0.000 0.838 82 S HN 0.076 nan 8.310 nan 0.000 0.462 83 K N 1.583 121.999 120.400 0.026 0.000 2.097 83 K HA 0.002 4.322 4.320 0.000 0.000 0.205 83 K C 2.275 178.903 176.600 0.047 0.000 1.050 83 K CA 1.179 57.489 56.287 0.038 0.000 0.938 83 K CB -0.892 31.629 32.500 0.034 0.000 0.718 83 K HN 0.468 nan 8.250 nan 0.000 0.442 84 G N 1.289 110.113 108.800 0.041 0.000 2.418 84 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 84 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 84 G C 1.464 176.402 174.900 0.063 0.000 1.158 84 G CA 0.938 46.066 45.100 0.046 0.000 0.771 84 G HN 0.259 nan 8.290 nan 0.000 0.545 85 I N 0.239 120.841 120.570 0.053 0.000 2.179 85 I HA -0.162 4.008 4.170 0.000 0.000 0.242 85 I C 2.777 179.029 176.117 0.225 0.000 1.088 85 I CA 0.558 61.905 61.300 0.077 0.000 1.357 85 I CB -0.276 37.694 38.000 -0.051 0.000 1.051 85 I HN 0.034 nan 8.210 nan 0.000 0.409 86 V N 0.219 120.252 119.914 0.200 0.000 2.295 86 V HA -0.321 3.799 4.120 0.000 0.000 0.246 86 V C 2.452 178.655 176.094 0.182 0.000 1.049 86 V CA 1.932 64.421 62.300 0.316 0.000 1.024 86 V CB -0.667 31.277 31.823 0.201 0.000 0.648 86 V HN 0.469 nan 8.190 nan 0.000 0.447 87 Q N -0.458 119.407 119.800 0.109 0.000 2.124 87 Q HA -0.277 4.063 4.340 0.000 0.000 0.202 87 Q C 2.354 178.387 176.000 0.056 0.000 0.977 87 Q CA 2.087 57.929 55.803 0.065 0.000 0.850 87 Q CB -0.081 28.686 28.738 0.048 0.000 0.901 87 Q HN 0.749 nan 8.270 nan 0.000 0.429 88 E N -0.139 120.105 120.200 0.074 0.000 2.072 88 E HA -0.255 4.095 4.350 0.000 0.000 0.191 88 E C 2.015 178.640 176.600 0.042 0.000 0.985 88 E CA 1.024 57.458 56.400 0.057 0.000 0.801 88 E CB 0.030 29.772 29.700 0.069 0.000 0.750 88 E HN 0.058 nan 8.360 nan 0.000 0.452 89 R N 0.661 121.198 120.500 0.063 0.000 2.075 89 R HA -0.128 4.212 4.340 0.000 0.000 0.232 89 R C 2.307 178.558 176.300 -0.081 0.000 1.126 89 R CA 1.198 57.273 56.100 -0.042 0.000 0.963 89 R CB -0.860 29.330 30.300 -0.183 0.000 0.858 89 R HN 0.305 nan 8.270 nan 0.000 0.435 90 L N 0.878 122.076 121.223 -0.042 0.000 2.042 90 L HA -0.160 4.180 4.340 0.000 0.000 0.210 90 L C 1.912 178.763 176.870 -0.031 0.000 1.076 90 L CA 1.923 56.738 54.840 -0.043 0.000 0.749 90 L CB -0.578 41.475 42.059 -0.010 0.000 0.893 90 L HN 0.338 nan 8.230 nan 0.000 0.432 91 Q N -0.748 119.044 119.800 -0.012 0.000 2.119 91 Q HA -0.249 4.092 4.340 0.000 0.000 0.201 91 Q C 2.143 178.133 176.000 -0.016 0.000 0.972 91 Q CA 1.719 57.517 55.803 -0.009 0.000 0.847 91 Q CB -0.227 28.512 28.738 0.003 0.000 0.903 91 Q HN 0.713 nan 8.270 nan 0.000 0.433 92 E N 0.434 120.621 120.200 -0.021 0.000 2.072 92 E HA -0.159 4.191 4.350 0.000 0.000 0.191 92 E C 1.919 178.496 176.600 -0.038 0.000 0.985 92 E CA 1.007 57.392 56.400 -0.026 0.000 0.801 92 E CB 0.178 29.862 29.700 -0.027 0.000 0.750 92 E HN 0.121 nan 8.360 nan 0.000 0.452 93 V N 1.507 121.388 119.914 -0.055 0.000 2.307 93 V HA -0.238 3.882 4.120 0.000 0.000 0.245 93 V C 2.103 178.172 176.094 -0.042 0.000 1.045 93 V CA 2.215 64.478 62.300 -0.061 0.000 1.024 93 V CB -0.500 31.271 31.823 -0.086 0.000 0.651 93 V HN 0.310 nan 8.190 nan 0.000 0.449 94 E N 0.281 120.460 120.200 -0.035 0.000 2.110 94 E HA -0.179 4.171 4.350 0.000 0.000 0.193 94 E C 2.308 178.896 176.600 -0.020 0.000 0.988 94 E CA 1.244 57.629 56.400 -0.025 0.000 0.804 94 E CB -0.317 29.372 29.700 -0.019 0.000 0.745 94 E HN 0.608 nan 8.360 nan 0.000 0.458 95 A N 1.582 124.391 122.820 -0.018 0.000 1.898 95 A HA -0.190 4.130 4.320 0.000 0.000 0.216 95 A C 2.142 179.717 177.584 -0.015 0.000 1.181 95 A CA 1.565 53.594 52.037 -0.014 0.000 0.620 95 A CB -0.336 18.657 19.000 -0.011 0.000 0.819 95 A HN 0.005 nan 8.150 nan 0.000 0.442 96 R N 0.307 120.795 120.500 -0.020 0.000 2.092 96 R HA 0.020 4.360 4.340 0.000 0.000 0.231 96 R C 1.722 178.010 176.300 -0.019 0.000 1.119 96 R CA 1.641 57.730 56.100 -0.020 0.000 0.970 96 R CB -0.856 29.428 30.300 -0.025 0.000 0.864 96 R HN 0.567 nan 8.270 nan 0.000 0.440 97 I N 0.195 120.752 120.570 -0.021 0.000 2.179 97 I HA -0.253 3.917 4.170 0.000 0.000 0.242 97 I C 2.244 178.352 176.117 -0.014 0.000 1.088 97 I CA 1.440 62.729 61.300 -0.019 0.000 1.357 97 I CB -0.430 37.558 38.000 -0.021 0.000 1.051 97 I HN 0.279 nan 8.210 nan 0.000 0.409 98 A N 0.315 123.127 122.820 -0.013 0.000 1.933 98 A HA -0.232 4.089 4.320 0.000 0.000 0.218 98 A C 2.192 179.771 177.584 -0.008 0.000 1.175 98 A CA 1.707 53.738 52.037 -0.010 0.000 0.628 98 A CB -0.569 18.426 19.000 -0.009 0.000 0.814 98 A HN 0.446 nan 8.150 nan 0.000 0.444 99 E N -0.238 119.957 120.200 -0.009 0.000 2.051 99 E HA -0.156 4.194 4.350 0.000 0.000 0.192 99 E C 1.961 178.556 176.600 -0.008 0.000 0.991 99 E CA 1.247 57.642 56.400 -0.008 0.000 0.799 99 E CB -0.290 29.405 29.700 -0.008 0.000 0.748 99 E HN 0.623 nan 8.360 nan 0.000 0.449 100 L N 0.809 122.027 121.223 -0.009 0.000 2.083 100 L HA -0.231 4.109 4.340 0.000 0.000 0.209 100 L C 2.541 179.406 176.870 -0.007 0.000 1.083 100 L CA 1.196 56.030 54.840 -0.009 0.000 0.752 100 L CB -0.312 41.740 42.059 -0.011 0.000 0.899 100 L HN 0.162 nan 8.230 nan 0.000 0.433 101 Q N -1.074 118.721 119.800 -0.008 0.000 2.170 101 Q HA -0.203 4.137 4.340 0.000 0.000 0.203 101 Q C 2.452 178.449 176.000 -0.005 0.000 0.976 101 Q CA 1.636 57.435 55.803 -0.007 0.000 0.858 101 Q CB -0.135 28.599 28.738 -0.007 0.000 0.907 101 Q HN 0.397 nan 8.270 nan 0.000 0.433 102 S N 0.341 116.039 115.700 -0.005 0.000 2.356 102 S HA -0.139 4.331 4.470 0.000 0.000 0.223 102 S C 1.939 176.537 174.600 -0.003 0.000 1.032 102 S CA 1.039 59.237 58.200 -0.004 0.000 1.005 102 S CB -0.025 63.173 63.200 -0.003 0.000 0.867 102 S HN 0.286 nan 8.310 nan 0.000 0.449 103 M N 0.849 120.447 119.600 -0.003 0.000 2.117 103 M HA -0.100 4.380 4.480 0.000 0.000 0.262 103 M C 2.581 178.879 176.300 -0.002 0.000 1.065 103 M CA 1.433 56.732 55.300 -0.003 0.000 1.114 103 M CB -0.512 32.086 32.600 -0.004 0.000 1.361 103 M HN 0.377 nan 8.290 nan 0.000 0.408 104 Q N 1.201 120.999 119.800 -0.003 0.000 2.061 104 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 104 Q C 1.931 177.930 176.000 -0.002 0.000 0.984 104 Q CA 1.855 57.656 55.803 -0.003 0.000 0.846 104 Q CB -0.203 28.533 28.738 -0.004 0.000 0.902 104 Q HN 0.500 nan 8.270 nan 0.000 0.421 105 R N -0.490 120.009 120.500 -0.002 0.000 2.081 105 R HA -0.047 4.293 4.340 0.000 0.000 0.235 105 R C 2.587 178.888 176.300 0.001 0.000 1.131 105 R CA 1.456 57.555 56.100 -0.001 0.000 0.960 105 R CB -0.135 30.164 30.300 -0.001 0.000 0.856 105 R HN 0.169 nan 8.270 nan 0.000 0.436 106 S N 1.156 116.856 115.700 0.000 0.000 2.368 106 S HA -0.045 4.425 4.470 0.000 0.000 0.224 106 S C 1.984 176.586 174.600 0.002 0.000 1.029 106 S CA 0.920 59.121 58.200 0.001 0.000 0.988 106 S CB -0.119 63.081 63.200 0.001 0.000 0.838 106 S HN 0.188 nan 8.310 nan 0.000 0.462 107 L N 1.163 122.386 121.223 0.002 0.000 2.083 107 L HA -0.148 4.193 4.340 0.000 0.000 0.209 107 L C 2.756 179.628 176.870 0.003 0.000 1.083 107 L CA 1.187 56.028 54.840 0.002 0.000 0.752 107 L CB -0.466 41.594 42.059 0.001 0.000 0.899 107 L HN 0.282 nan 8.230 nan 0.000 0.433 108 Q N 0.478 120.280 119.800 0.003 0.000 2.084 108 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 108 Q C 2.269 178.272 176.000 0.005 0.000 0.978 108 Q CA 1.670 57.475 55.803 0.003 0.000 0.844 108 Q CB -0.033 28.706 28.738 0.002 0.000 0.898 108 Q HN 0.275 nan 8.270 nan 0.000 0.426 109 R N -0.463 120.040 120.500 0.005 0.000 2.096 109 R HA -0.073 4.267 4.340 0.000 0.000 0.235 109 R C 2.395 178.700 176.300 0.009 0.000 1.127 109 R CA 1.397 57.501 56.100 0.006 0.000 0.968 109 R CB -0.409 29.894 30.300 0.005 0.000 0.861 109 R HN 0.314 nan 8.270 nan 0.000 0.440 110 L N 0.556 121.784 121.223 0.008 0.000 2.017 110 L HA -0.223 4.117 4.340 0.000 0.000 0.208 110 L C 2.277 179.155 176.870 0.013 0.000 1.073 110 L CA 1.529 56.376 54.840 0.011 0.000 0.745 110 L CB -0.554 41.510 42.059 0.009 0.000 0.894 110 L HN 0.255 nan 8.230 nan 0.000 0.432 111 N N 0.103 118.810 118.700 0.011 0.000 2.043 111 N HA -0.231 4.510 4.740 0.000 0.000 0.193 111 N C 1.468 176.986 175.510 0.014 0.000 1.037 111 N CA 1.820 54.878 53.050 0.012 0.000 0.851 111 N CB -0.008 38.484 38.487 0.009 0.000 1.027 111 N HN 0.167 nan 8.380 nan 0.000 0.422 112 D N -0.343 120.064 120.400 0.011 0.000 2.182 112 D HA -0.091 4.550 4.640 0.000 0.000 0.201 112 D C 1.555 177.864 176.300 0.014 0.000 0.986 112 D CA 1.207 55.213 54.000 0.011 0.000 0.847 112 D CB -0.450 40.355 40.800 0.007 0.000 0.942 112 D HN 0.499 nan 8.370 nan 0.000 0.467 113 A N -0.389 122.442 122.820 0.018 0.000 2.123 113 A HA 0.018 4.339 4.320 0.000 0.000 0.214 113 A C 1.242 178.847 177.584 0.035 0.000 1.152 113 A CA 0.019 52.070 52.037 0.023 0.000 0.728 113 A CB -0.145 18.869 19.000 0.023 0.000 0.814 113 A HN 0.360 nan 8.150 nan 0.000 0.464 114 C N 0.114 119.436 119.300 0.037 0.000 2.388 114 C HA 0.378 4.838 4.460 0.000 0.000 0.362 114 C C 2.248 177.269 174.990 0.052 0.000 1.266 114 C CA -0.659 58.392 59.018 0.054 0.000 2.028 114 C CB -0.184 27.584 27.740 0.047 0.000 2.440 114 C HN 0.724 nan 8.230 nan 0.000 0.547 115 C N 3.509 122.854 119.300 0.076 0.000 2.432 115 C HA 0.273 4.734 4.460 0.000 0.000 0.280 115 C C 1.939 176.956 174.990 0.045 0.000 1.353 115 C CA 0.633 59.680 59.018 0.048 0.000 1.766 115 C CB -1.793 25.967 27.740 0.034 0.000 1.924 115 C HN 1.896 nan 8.230 nan 0.000 0.509 116 G N 1.311 110.149 108.800 0.063 0.000 2.198 116 G HA2 -0.162 3.799 3.960 0.000 0.000 0.260 116 G HA3 -0.162 3.799 3.960 0.000 0.000 0.260 116 G C 0.125 175.055 174.900 0.049 0.000 1.025 116 G CA 1.288 46.418 45.100 0.049 0.000 0.769 116 G HN 1.281 nan 8.290 nan 0.000 0.507 117 T N -4.560 110.037 114.554 0.071 0.000 2.768 117 T HA 0.789 5.139 4.350 0.000 0.000 0.268 117 T C 1.687 176.442 174.700 0.093 0.000 0.969 117 T CA 0.436 62.574 62.100 0.064 0.000 1.008 117 T CB 1.253 70.146 68.868 0.042 0.000 1.371 117 T HN 1.319 nan 8.240 nan 0.000 0.587 118 A N -0.677 122.192 122.820 0.081 0.000 2.225 118 A HA 0.026 4.346 4.320 0.000 0.000 0.215 118 A C 1.098 178.770 177.584 0.147 0.000 1.164 118 A CA 0.487 52.576 52.037 0.087 0.000 0.710 118 A CB -1.744 17.294 19.000 0.062 0.000 0.780 118 A HN 0.944 nan 8.150 nan 0.000 0.473 119 H N 1.052 120.151 119.070 0.049 0.000 3.195 119 H HA 0.039 4.595 4.556 -0.000 0.000 0.302 119 H C 0.547 175.947 175.328 0.119 0.000 0.950 119 H CA 0.322 56.421 56.048 0.084 0.000 1.398 119 H CB 0.381 30.184 29.762 0.069 0.000 1.377 119 H HN 0.352 nan 8.280 nan 0.000 0.572 120 S N 2.681 118.455 115.700 0.122 0.000 2.552 120 S HA -0.087 4.383 4.470 0.000 0.000 0.289 120 S C 1.509 176.024 174.600 -0.140 0.000 1.304 120 S CA 0.035 58.230 58.200 -0.008 0.000 1.063 120 S CB 0.448 63.640 63.200 -0.014 0.000 0.848 120 S HN 0.781 nan 8.310 nan 0.000 0.499 121 S N 3.776 119.407 115.700 -0.114 0.000 2.547 121 S HA -0.102 4.368 4.470 0.000 0.000 0.235 121 S C 1.802 176.291 174.600 -0.185 0.000 0.980 121 S CA 0.820 58.951 58.200 -0.116 0.000 0.941 121 S CB -0.960 62.199 63.200 -0.068 0.000 0.763 121 S HN 1.081 nan 8.310 nan 0.000 0.532 122 V N -1.897 117.827 119.914 -0.317 0.000 2.867 122 V HA -0.042 4.079 4.120 0.000 0.000 0.260 122 V C 1.551 177.361 176.094 -0.473 0.000 1.099 122 V CA 1.048 63.090 62.300 -0.429 0.000 1.122 122 V CB -1.582 29.874 31.823 -0.612 0.000 0.708 122 V HN 0.626 nan 8.190 nan 0.000 0.490 123 Y N -1.054 119.131 120.300 -0.192 0.000 2.467 123 Y HA 0.443 4.993 4.550 0.000 0.000 0.250 123 Y C 1.755 177.570 175.900 -0.143 0.000 1.155 123 Y CA -0.534 57.452 58.100 -0.189 0.000 1.249 123 Y CB -0.060 38.198 38.460 -0.337 0.000 1.146 123 Y HN 0.278 nan 8.280 nan 0.000 0.524 124 C N 2.526 121.814 119.300 -0.021 0.000 2.592 124 C HA 0.002 4.463 4.460 0.000 0.000 0.408 124 C C 2.161 177.167 174.990 0.027 0.000 1.436 124 C CA 0.705 59.729 59.018 0.010 0.000 1.595 124 C CB -0.619 27.116 27.740 -0.010 0.000 2.487 124 C HN 0.682 nan 8.230 nan 0.000 0.610 125 S N 4.842 120.570 115.700 0.048 0.000 2.423 125 S HA -0.110 4.360 4.470 0.000 0.000 0.231 125 S C 1.546 176.160 174.600 0.024 0.000 1.014 125 S CA 1.204 59.428 58.200 0.040 0.000 0.965 125 S CB -0.355 62.873 63.200 0.047 0.000 0.785 125 S HN 0.833 nan 8.310 nan 0.000 0.495 126 I N 1.449 122.032 120.570 0.022 0.000 2.179 126 I HA -0.153 4.017 4.170 0.000 0.000 0.242 126 I C 2.423 178.544 176.117 0.006 0.000 1.088 126 I CA 1.234 62.542 61.300 0.014 0.000 1.357 126 I CB -0.441 37.566 38.000 0.013 0.000 1.051 126 I HN 0.281 nan 8.210 nan 0.000 0.409 127 L N 0.320 121.544 121.223 0.001 0.000 2.046 127 L HA -0.210 4.130 4.340 0.000 0.000 0.208 127 L C 2.516 179.384 176.870 -0.004 0.000 1.077 127 L CA 1.507 56.343 54.840 -0.006 0.000 0.747 127 L CB -0.650 41.398 42.059 -0.017 0.000 0.896 127 L HN 0.257 nan 8.230 nan 0.000 0.432 128 E N 0.261 120.462 120.200 0.001 0.000 2.058 128 E HA -0.242 4.108 4.350 0.000 0.000 0.194 128 E C 2.315 178.918 176.600 0.005 0.000 0.997 128 E CA 1.276 57.678 56.400 0.004 0.000 0.801 128 E CB -0.223 29.485 29.700 0.013 0.000 0.746 128 E HN 0.507 nan 8.360 nan 0.000 0.450 129 A N 1.165 123.990 122.820 0.008 0.000 1.877 129 A HA -0.160 4.160 4.320 0.000 0.000 0.216 129 A C 2.192 179.778 177.584 0.003 0.000 1.186 129 A CA 1.139 53.180 52.037 0.007 0.000 0.620 129 A CB -0.666 18.339 19.000 0.009 0.000 0.822 129 A HN 0.148 nan 8.150 nan 0.000 0.443 130 L N -1.055 120.169 121.223 0.002 0.000 2.275 130 L HA -0.132 4.208 4.340 0.000 0.000 0.215 130 L C 2.500 179.369 176.870 -0.002 0.000 1.119 130 L CA 1.255 56.095 54.840 -0.000 0.000 0.790 130 L CB -0.305 41.753 42.059 -0.001 0.000 0.919 130 L HN 0.382 nan 8.230 nan 0.000 0.443 131 E N -0.161 120.037 120.200 -0.002 0.000 2.152 131 E HA -0.194 4.156 4.350 0.000 0.000 0.192 131 E C 2.128 178.727 176.600 -0.002 0.000 0.983 131 E CA 1.027 57.425 56.400 -0.003 0.000 0.818 131 E CB 0.209 29.906 29.700 -0.005 0.000 0.758 131 E HN 0.283 nan 8.360 nan 0.000 0.467 132 Q N -1.174 118.626 119.800 0.000 0.000 2.165 132 Q HA 0.314 4.654 4.340 0.000 0.000 0.197 132 Q C 0.655 176.655 176.000 0.001 0.000 0.952 132 Q CA 1.100 56.904 55.803 0.001 0.000 0.848 132 Q CB 0.785 29.524 28.738 0.003 0.000 0.931 132 Q HN 0.231 nan 8.270 nan 0.000 0.470 133 G N -1.995 106.806 108.800 0.001 0.000 2.500 133 G HA2 0.520 4.480 3.960 0.000 0.000 0.299 133 G HA3 0.520 4.480 3.960 0.000 0.000 0.299 133 G C -1.355 173.546 174.900 0.001 0.000 1.242 133 G CA -0.175 44.925 45.100 0.001 0.000 0.859 133 G HN 0.054 nan 8.290 nan 0.000 0.481 134 A N -0.408 122.412 122.820 0.001 0.000 2.589 134 A HA 0.527 4.847 4.320 0.000 0.000 0.283 134 A C 1.764 179.349 177.584 0.001 0.000 1.187 134 A CA 1.257 53.294 52.037 0.001 0.000 0.957 134 A CB -0.153 18.847 19.000 -0.000 0.000 1.175 134 A HN 1.538 nan 8.150 nan 0.000 0.532 135 S N -0.765 114.936 115.700 0.002 0.000 2.489 135 S HA 0.410 4.880 4.470 0.000 0.000 0.228 135 S C 1.250 175.851 174.600 0.003 0.000 0.995 135 S CA 0.919 59.120 58.200 0.002 0.000 0.934 135 S CB -0.476 62.726 63.200 0.002 0.000 0.771 135 S HN 2.099 nan 8.310 nan 0.000 0.522 136 G N 0.000 108.802 108.800 0.004 0.000 5.446 136 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 136 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 136 G CA 0.000 45.103 45.100 0.005 0.000 0.502 136 G HN 0.000 nan 8.290 nan 0.000 0.925