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 3nim_1_D DATA FIRST_RESID 115 DATA SEQUENCE VHKHTGRNCG RKFKIGEPLY RCHECGCDDT CVLCIHCFNP KDHVNHHVCT DATA SEQUENCE DICTEFTSGI CDCGDEEAWN SPLHCKAEEQ 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 115 V HA 0.000 nan 4.120 nan 0.000 0.244 115 V C 0.000 175.912 176.094 -0.303 0.000 1.182 115 V CA 0.000 62.140 62.300 -0.267 0.000 1.235 115 V CB 0.000 31.599 31.823 -0.374 0.000 1.184 116 H N 3.100 122.148 119.070 -0.037 0.000 2.526 116 H HA 0.402 4.945 4.556 -0.022 0.000 0.274 116 H C 0.904 176.260 175.328 0.047 0.000 0.999 116 H CA 0.301 56.336 56.048 -0.022 0.000 1.157 116 H CB 0.178 29.906 29.762 -0.056 0.000 1.407 116 H HN 0.746 nan 8.280 nan 0.000 0.568 117 K N 1.075 121.513 120.400 0.063 0.000 2.440 117 K HA -0.007 4.300 4.320 -0.021 0.000 0.270 117 K C -0.253 176.358 176.600 0.018 0.000 0.980 117 K CA 0.219 56.487 56.287 -0.032 0.000 0.953 117 K CB 0.202 32.666 32.500 -0.060 0.000 0.925 117 K HN 0.462 nan 8.250 nan 0.000 0.497 118 H N -2.171 116.915 119.070 0.028 0.000 3.233 118 H HA 0.196 4.741 4.556 -0.018 0.000 0.232 118 H C -1.198 174.141 175.328 0.018 0.000 1.322 118 H CA -0.751 55.310 56.048 0.022 0.000 1.043 118 H CB -0.639 29.142 29.762 0.032 0.000 2.572 118 H HN 0.554 nan 8.280 nan 0.000 0.597 119 T N 0.978 115.470 114.554 -0.104 0.000 2.933 119 T HA 0.315 4.652 4.350 -0.021 0.000 0.306 119 T C 1.631 176.347 174.700 0.027 0.000 1.045 119 T CA 1.682 63.744 62.100 -0.063 0.000 1.143 119 T CB 0.448 69.278 68.868 -0.064 0.000 1.003 119 T HN 1.081 nan 8.240 nan 0.000 0.540 120 G N 2.628 111.453 108.800 0.042 0.000 2.205 120 G HA2 -0.271 3.676 3.960 -0.021 0.000 0.261 120 G HA3 -0.271 3.676 3.960 -0.021 0.000 0.261 120 G C 0.110 175.055 174.900 0.075 0.000 0.980 120 G CA 0.472 45.601 45.100 0.049 0.000 0.632 120 G HN 1.039 nan 8.290 nan 0.000 0.533 121 R N -0.429 120.150 120.500 0.131 0.000 2.869 121 R HA 0.658 4.985 4.340 -0.021 0.000 0.263 121 R C 0.082 176.489 176.300 0.179 0.000 1.066 121 R CA -0.554 55.621 56.100 0.125 0.000 0.960 121 R CB 0.402 30.754 30.300 0.086 0.000 1.221 121 R HN 0.222 nan 8.270 nan 0.000 0.474 122 N N -0.093 118.633 118.700 0.044 0.000 2.399 122 N HA -0.029 4.699 4.740 -0.021 0.000 0.250 122 N C 0.448 175.707 175.510 -0.418 0.000 1.272 122 N CA -0.367 52.636 53.050 -0.078 0.000 0.928 122 N CB 1.159 39.623 38.487 -0.037 0.000 1.158 122 N HN 0.737 nan 8.380 nan 0.000 0.463 123 C N 0.240 119.112 119.300 -0.714 0.000 2.508 123 C HA 0.172 4.619 4.460 -0.021 0.000 0.280 123 C C 1.923 176.747 174.990 -0.277 0.000 1.262 123 C CA 1.834 60.409 59.018 -0.739 0.000 1.706 123 C CB -1.927 25.545 27.740 -0.448 0.000 2.078 123 C HN 0.970 nan 8.230 nan 0.000 0.480 124 G N 0.781 109.475 108.800 -0.175 0.000 2.166 124 G HA2 -0.314 3.633 3.960 -0.021 0.000 0.260 124 G HA3 -0.314 3.633 3.960 -0.021 0.000 0.260 124 G C 0.387 175.194 174.900 -0.154 0.000 0.986 124 G CA 0.647 45.672 45.100 -0.124 0.000 0.683 124 G HN 0.946 nan 8.290 nan 0.000 0.527 125 R N 0.701 121.078 120.500 -0.206 0.000 2.484 125 R HA 0.304 4.631 4.340 -0.021 0.000 0.293 125 R C 0.548 176.583 176.300 -0.442 0.000 1.023 125 R CA -0.006 55.935 56.100 -0.265 0.000 1.037 125 R CB 0.290 30.444 30.300 -0.245 0.000 0.951 125 R HN 0.267 nan 8.270 nan 0.000 0.418 126 K N 5.133 125.360 120.400 -0.289 0.000 2.276 126 K HA 0.102 4.409 4.320 -0.021 0.000 0.285 126 K C -0.965 175.492 176.600 -0.238 0.000 1.062 126 K CA -0.419 55.718 56.287 -0.248 0.000 0.918 126 K CB 0.457 32.904 32.500 -0.088 0.000 1.055 126 K HN 0.319 nan 8.250 nan 0.000 0.477 127 F N 3.424 123.398 119.950 0.039 0.000 2.471 127 F HA 0.162 4.675 4.527 -0.022 0.000 0.353 127 F C 0.813 176.629 175.800 0.027 0.000 1.113 127 F CA 0.075 58.097 58.000 0.038 0.000 1.262 127 F CB 0.582 39.602 39.000 0.034 0.000 1.146 127 F HN 0.288 nan 8.300 nan 0.000 0.578 128 K N 3.056 123.587 120.400 0.217 0.000 2.118 128 K HA 0.518 4.826 4.320 -0.021 0.000 0.254 128 K C -0.477 176.186 176.600 0.104 0.000 0.961 128 K CA -0.970 55.391 56.287 0.122 0.000 0.876 128 K CB 1.606 34.159 32.500 0.088 0.000 1.077 128 K HN 0.428 nan 8.250 nan 0.000 0.440 129 I N 1.744 122.350 120.570 0.060 0.000 2.826 129 I HA -0.194 3.963 4.170 -0.021 0.000 0.295 129 I C 1.389 177.524 176.117 0.031 0.000 1.213 129 I CA 1.485 62.805 61.300 0.034 0.000 1.436 129 I CB -0.135 37.872 38.000 0.012 0.000 1.348 129 I HN 1.060 nan 8.210 nan 0.000 0.570 130 G N 3.829 112.637 108.800 0.014 0.000 2.217 130 G HA2 -0.233 3.714 3.960 -0.021 0.000 0.246 130 G HA3 -0.233 3.714 3.960 -0.021 0.000 0.246 130 G C 0.159 175.058 174.900 -0.001 0.000 0.990 130 G CA -0.314 44.787 45.100 0.002 0.000 0.627 130 G HN 0.644 nan 8.290 nan 0.000 0.522 131 E N 2.323 122.538 120.200 0.025 0.000 2.354 131 E HA 0.370 4.708 4.350 -0.021 0.000 0.269 131 E C -2.174 174.393 176.600 -0.055 0.000 1.036 131 E CA -1.583 54.841 56.400 0.041 0.000 0.876 131 E CB 1.181 30.977 29.700 0.159 0.000 1.009 131 E HN 0.230 nan 8.360 nan 0.000 0.416 132 P HA 0.106 nan 4.420 nan 0.000 0.275 132 P C -1.022 176.102 177.300 -0.293 0.000 1.227 132 P CA -0.095 62.878 63.100 -0.212 0.000 0.781 132 P CB 0.630 32.219 31.700 -0.185 0.000 0.906 133 L N 3.649 124.583 121.223 -0.482 0.000 2.386 133 L HA 0.451 4.779 4.340 -0.021 0.000 0.271 133 L C -0.312 176.307 176.870 -0.418 0.000 0.993 133 L CA -0.646 53.884 54.840 -0.516 0.000 0.819 133 L CB 1.366 43.002 42.059 -0.706 0.000 1.294 133 L HN 0.297 nan 8.230 nan 0.000 0.414 134 Y N 2.000 122.171 120.300 -0.217 0.000 2.341 134 Y HA 0.689 5.228 4.550 -0.018 0.000 0.337 134 Y C 0.094 175.941 175.900 -0.088 0.000 1.014 134 Y CA -0.610 57.330 58.100 -0.267 0.000 1.111 134 Y CB 1.629 39.783 38.460 -0.511 0.000 1.194 134 Y HN 0.381 nan 8.280 nan 0.000 0.462 135 R N 1.967 122.480 120.500 0.021 0.000 2.686 135 R HA 0.670 4.997 4.340 -0.021 0.000 0.286 135 R C -1.616 174.757 176.300 0.122 0.000 0.969 135 R CA -0.787 55.382 56.100 0.114 0.000 0.898 135 R CB 2.176 32.513 30.300 0.061 0.000 1.183 135 R HN 0.727 nan 8.270 nan 0.000 0.456 136 C N 2.791 122.216 119.300 0.208 0.000 2.441 136 C HA 0.307 4.754 4.460 -0.021 0.000 0.318 136 C C 1.594 176.763 174.990 0.299 0.000 1.222 136 C CA -0.533 58.624 59.018 0.231 0.000 1.474 136 C CB 0.837 28.649 27.740 0.120 0.000 2.125 136 C HN 0.998 nan 8.230 nan 0.000 0.479 137 H N 2.092 121.306 119.070 0.240 0.000 2.357 137 H HA -0.012 4.531 4.556 -0.022 0.000 0.301 137 H C 1.053 176.514 175.328 0.222 0.000 1.082 137 H CA 2.160 58.321 56.048 0.188 0.000 1.342 137 H CB 0.388 30.225 29.762 0.124 0.000 1.389 137 H HN 0.822 nan 8.280 nan 0.000 0.511 138 E N -0.974 119.490 120.200 0.441 0.000 2.463 138 E HA 0.053 4.390 4.350 -0.021 0.000 0.191 138 E C 1.179 178.016 176.600 0.395 0.000 1.083 138 E CA 0.024 56.666 56.400 0.404 0.000 0.872 138 E CB 0.121 30.081 29.700 0.433 0.000 0.966 138 E HN 0.334 nan 8.360 nan 0.000 0.491 139 C N -1.577 117.946 119.300 0.372 0.000 2.904 139 C HA 0.331 4.779 4.460 -0.021 0.000 0.524 139 C C 1.452 176.738 174.990 0.493 0.000 1.313 139 C CA -0.030 59.251 59.018 0.438 0.000 2.614 139 C CB -0.231 27.784 27.740 0.458 0.000 3.335 139 C HN 0.415 nan 8.230 nan 0.000 0.519 140 G N 0.407 109.452 108.800 0.408 0.000 2.356 140 G HA2 0.317 4.264 3.960 -0.021 0.000 0.273 140 G HA3 0.317 4.264 3.960 -0.021 0.000 0.273 140 G C 0.822 175.692 174.900 -0.049 0.000 1.213 140 G CA 0.098 45.252 45.100 0.090 0.000 0.955 140 G HN 0.587 nan 8.290 nan 0.000 0.454 141 C N 2.009 121.236 119.300 -0.122 0.000 2.393 141 C HA -0.035 4.413 4.460 -0.021 0.000 0.276 141 C C 1.488 176.414 174.990 -0.108 0.000 1.215 141 C CA 0.958 59.916 59.018 -0.101 0.000 1.743 141 C CB -0.635 27.035 27.740 -0.116 0.000 2.044 141 C HN 0.806 nan 8.230 nan 0.000 0.464 142 D N -0.287 120.036 120.400 -0.128 0.000 2.616 142 D HA 0.129 4.756 4.640 -0.021 0.000 0.260 142 D C -0.103 176.141 176.300 -0.094 0.000 1.158 142 D CA -0.476 53.465 54.000 -0.098 0.000 1.085 142 D CB 0.336 41.084 40.800 -0.087 0.000 1.222 142 D HN 0.137 nan 8.370 nan 0.000 0.626 143 D N -0.925 119.438 120.400 -0.061 0.000 2.348 143 D HA -0.018 4.609 4.640 -0.021 0.000 0.211 143 D C 0.986 177.265 176.300 -0.036 0.000 0.998 143 D CA 0.636 54.615 54.000 -0.035 0.000 0.873 143 D CB 0.384 41.175 40.800 -0.016 0.000 0.925 143 D HN 0.362 nan 8.370 nan 0.000 0.524 144 T N 0.099 114.619 114.554 -0.056 0.000 3.118 144 T HA -0.016 4.322 4.350 -0.021 0.000 0.260 144 T C 1.107 175.770 174.700 -0.061 0.000 1.139 144 T CA 0.111 62.185 62.100 -0.042 0.000 1.085 144 T CB -0.102 68.741 68.868 -0.042 0.000 0.934 144 T HN 0.145 nan 8.240 nan 0.000 0.518 145 C N 3.841 123.053 119.300 -0.146 0.000 2.464 145 C HA 0.614 5.061 4.460 -0.021 0.000 0.370 145 C C 0.759 175.766 174.990 0.027 0.000 1.267 145 C CA -1.484 57.358 59.018 -0.293 0.000 1.781 145 C CB -1.514 25.752 27.740 -0.791 0.000 2.431 145 C HN 0.452 nan 8.230 nan 0.000 0.556 146 V N 2.991 123.053 119.914 0.246 0.000 3.102 146 V HA 0.832 4.939 4.120 -0.021 0.000 0.312 146 V C -0.905 175.543 176.094 0.590 0.000 1.135 146 V CA -0.885 61.657 62.300 0.403 0.000 1.022 146 V CB 1.810 33.766 31.823 0.221 0.000 1.056 146 V HN 0.671 nan 8.190 nan 0.000 0.436 147 L N 2.387 123.911 121.223 0.501 0.000 2.370 147 L HA 0.737 5.065 4.340 -0.021 0.000 0.266 147 L C 0.311 177.470 176.870 0.482 0.000 1.002 147 L CA -0.558 54.550 54.840 0.447 0.000 0.818 147 L CB 1.990 44.231 42.059 0.303 0.000 1.325 147 L HN 1.139 nan 8.230 nan 0.000 0.418 148 C N 0.621 120.192 119.300 0.452 0.000 2.480 148 C HA 0.360 4.807 4.460 -0.021 0.000 0.358 148 C C 2.106 177.190 174.990 0.156 0.000 1.309 148 C CA -0.683 58.604 59.018 0.448 0.000 2.465 148 C CB 0.146 28.092 27.740 0.343 0.000 2.379 148 C HN 0.958 nan 8.230 nan 0.000 0.642 149 I N -1.061 119.519 120.570 0.017 0.000 2.423 149 I HA -0.199 3.959 4.170 -0.021 0.000 0.254 149 I C 2.092 178.035 176.117 -0.290 0.000 1.151 149 I CA 1.692 62.873 61.300 -0.198 0.000 1.421 149 I CB -0.920 36.946 38.000 -0.224 0.000 1.079 149 I HN 0.710 nan 8.210 nan 0.000 0.431 150 H N 0.335 119.376 119.070 -0.048 0.000 2.535 150 H HA 0.117 4.660 4.556 -0.022 0.000 0.273 150 H C 2.102 177.428 175.328 -0.004 0.000 0.983 150 H CA 1.251 57.235 56.048 -0.107 0.000 1.238 150 H CB 0.120 29.638 29.762 -0.407 0.000 1.412 150 H HN 0.498 nan 8.280 nan 0.000 0.562 151 C N 0.045 119.413 119.300 0.113 0.000 2.689 151 C HA 0.119 4.567 4.460 -0.021 0.000 0.336 151 C C 1.198 176.201 174.990 0.022 0.000 1.304 151 C CA -0.728 58.355 59.018 0.108 0.000 1.860 151 C CB -0.689 27.157 27.740 0.177 0.000 2.405 151 C HN 0.302 nan 8.230 nan 0.000 0.557 152 F N 3.622 123.457 119.950 -0.191 0.000 2.590 152 F HA 0.218 4.736 4.527 -0.014 0.000 0.389 152 F C 0.213 175.896 175.800 -0.196 0.000 1.049 152 F CA 0.297 58.121 58.000 -0.293 0.000 1.199 152 F CB 0.036 38.588 39.000 -0.746 0.000 1.058 152 F HN 0.153 nan 8.300 nan 0.000 0.556 153 N N 8.571 126.821 118.700 -0.750 0.000 2.469 153 N HA 0.337 5.065 4.740 -0.021 0.000 0.253 153 N C -2.067 172.995 175.510 -0.745 0.000 0.970 153 N CA -2.517 50.202 53.050 -0.551 0.000 0.940 153 N CB 1.603 39.891 38.487 -0.331 0.000 1.128 153 N HN 0.228 nan 8.380 nan 0.000 0.503 154 P HA -0.153 nan 4.420 nan 0.000 0.216 154 P C 0.728 177.895 177.300 -0.222 0.000 1.150 154 P CA 1.532 64.469 63.100 -0.272 0.000 0.843 154 P CB 0.394 32.067 31.700 -0.044 0.000 0.787 155 K N -0.576 119.682 120.400 -0.235 0.000 2.103 155 K HA -0.166 4.141 4.320 -0.021 0.000 0.207 155 K C 1.520 177.952 176.600 -0.280 0.000 1.048 155 K CA 1.508 57.673 56.287 -0.203 0.000 0.930 155 K CB -0.589 31.794 32.500 -0.196 0.000 0.716 155 K HN 0.204 nan 8.250 nan 0.000 0.444 156 D N -0.090 120.010 120.400 -0.500 0.000 2.264 156 D HA -0.087 4.540 4.640 -0.021 0.000 0.208 156 D C 0.822 176.515 176.300 -1.012 0.000 0.966 156 D CA 1.088 54.620 54.000 -0.781 0.000 0.864 156 D CB 0.077 40.211 40.800 -1.111 0.000 0.933 156 D HN 0.416 nan 8.370 nan 0.000 0.499 157 H N -0.481 118.403 119.070 -0.310 0.000 2.549 157 H HA 0.214 4.760 4.556 -0.016 0.000 0.253 157 H C 1.682 177.084 175.328 0.123 0.000 1.170 157 H CA -0.149 55.768 56.048 -0.220 0.000 0.943 157 H CB 0.420 30.120 29.762 -0.103 0.000 1.849 157 H HN -0.107 nan 8.280 nan 0.000 0.603 158 V N 1.864 121.871 119.914 0.154 0.000 2.250 158 V HA -0.308 3.800 4.120 -0.021 0.000 0.250 158 V C 1.028 177.212 176.094 0.151 0.000 1.060 158 V CA 2.518 64.893 62.300 0.126 0.000 1.030 158 V CB -0.324 31.535 31.823 0.060 0.000 0.643 158 V HN 0.603 nan 8.190 nan 0.000 0.445 159 N N -1.078 117.739 118.700 0.195 0.000 2.735 159 N HA 0.200 4.927 4.740 -0.021 0.000 0.312 159 N C -0.297 175.232 175.510 0.032 0.000 1.843 159 N CA -0.317 52.778 53.050 0.075 0.000 0.945 159 N CB -0.058 38.436 38.487 0.012 0.000 1.299 159 N HN 0.531 nan 8.380 nan 0.000 0.489 160 H N -0.510 118.615 119.070 0.091 0.000 2.737 160 H HA 0.289 4.831 4.556 -0.022 0.000 0.358 160 H C -0.582 174.790 175.328 0.073 0.000 1.187 160 H CA -0.724 55.433 56.048 0.181 0.000 1.221 160 H CB 1.262 31.202 29.762 0.297 0.000 1.799 160 H HN 0.321 nan 8.280 nan 0.000 0.568 161 H N 0.626 119.857 119.070 0.268 0.000 2.818 161 H HA 0.243 4.787 4.556 -0.022 0.000 0.269 161 H C -0.508 174.930 175.328 0.183 0.000 1.277 161 H CA -0.194 55.956 56.048 0.171 0.000 1.290 161 H CB 0.046 29.865 29.762 0.095 0.000 1.479 161 H HN 0.076 nan 8.280 nan 0.000 0.507 162 V N 2.947 122.981 119.914 0.200 0.000 2.472 162 V HA 0.262 4.369 4.120 -0.021 0.000 0.290 162 V C 0.114 176.231 176.094 0.038 0.000 1.037 162 V CA -0.534 61.844 62.300 0.131 0.000 0.908 162 V CB 1.596 33.507 31.823 0.147 0.000 0.985 162 V HN 0.776 nan 8.190 nan 0.000 0.454 163 C N 3.257 122.546 119.300 -0.018 0.000 2.455 163 C HA 0.732 5.180 4.460 -0.021 0.000 0.320 163 C C 0.560 175.405 174.990 -0.241 0.000 1.226 163 C CA -0.591 58.371 59.018 -0.093 0.000 1.569 163 C CB 1.676 29.389 27.740 -0.046 0.000 2.200 163 C HN 0.997 nan 8.230 nan 0.000 0.491 164 T N -0.113 114.245 114.554 -0.326 0.000 2.867 164 T HA 0.612 4.949 4.350 -0.021 0.000 0.282 164 T C -0.885 173.612 174.700 -0.338 0.000 1.000 164 T CA -0.274 61.514 62.100 -0.520 0.000 1.042 164 T CB 1.535 70.008 68.868 -0.658 0.000 0.973 164 T HN 0.677 nan 8.240 nan 0.000 0.465 165 D N 0.816 121.005 120.400 -0.352 0.000 2.450 165 D HA 0.646 5.273 4.640 -0.021 0.000 0.238 165 D C -1.233 174.912 176.300 -0.258 0.000 1.020 165 D CA -0.895 52.957 54.000 -0.247 0.000 1.010 165 D CB 1.601 42.278 40.800 -0.205 0.000 1.342 165 D HN 0.545 nan 8.370 nan 0.000 0.530 166 I N 1.202 121.664 120.570 -0.180 0.000 2.436 166 I HA 0.232 4.389 4.170 -0.021 0.000 0.289 166 I C -0.211 175.840 176.117 -0.110 0.000 1.010 166 I CA -0.754 60.459 61.300 -0.145 0.000 1.098 166 I CB 1.634 39.576 38.000 -0.097 0.000 1.266 166 I HN 0.416 nan 8.210 nan 0.000 0.434 167 C N 6.328 125.563 119.300 -0.108 0.000 2.634 167 C HA 0.504 4.951 4.460 -0.021 0.000 0.418 167 C C 1.069 176.057 174.990 -0.002 0.000 1.373 167 C CA 0.263 59.249 59.018 -0.052 0.000 1.756 167 C CB -1.467 26.278 27.740 0.008 0.000 2.589 167 C HN 0.960 nan 8.230 nan 0.000 0.602 168 T N 2.344 116.913 114.554 0.025 0.000 2.804 168 T HA 0.444 4.781 4.350 -0.021 0.000 0.272 168 T C 0.776 175.472 174.700 -0.007 0.000 0.986 168 T CA -0.427 61.692 62.100 0.031 0.000 0.999 168 T CB 0.763 69.693 68.868 0.103 0.000 1.307 168 T HN 0.567 nan 8.240 nan 0.000 0.586 169 E N -0.093 120.038 120.200 -0.116 0.000 2.204 169 E HA 0.064 4.401 4.350 -0.021 0.000 0.195 169 E C 1.303 177.733 176.600 -0.284 0.000 0.990 169 E CA 1.354 57.603 56.400 -0.252 0.000 0.821 169 E CB -0.576 28.874 29.700 -0.416 0.000 0.750 169 E HN 0.659 nan 8.360 nan 0.000 0.477 170 F N 0.361 120.315 119.950 0.005 0.000 2.367 170 F HA 0.010 4.525 4.527 -0.022 0.000 0.298 170 F C 0.949 176.754 175.800 0.009 0.000 1.094 170 F CA 0.333 58.335 58.000 0.004 0.000 1.409 170 F CB -0.266 38.731 39.000 -0.004 0.000 1.064 170 F HN -0.273 nan 8.300 nan 0.000 0.528 171 T N 2.081 116.737 114.554 0.169 0.000 2.831 171 T HA 0.129 4.467 4.350 -0.021 0.000 0.291 171 T C 0.422 175.191 174.700 0.116 0.000 0.981 171 T CA -0.098 62.072 62.100 0.116 0.000 1.174 171 T CB 0.142 69.056 68.868 0.076 0.000 0.929 171 T HN 0.218 nan 8.240 nan 0.000 0.532 172 S N 2.672 118.438 115.700 0.111 0.000 2.747 172 S HA 0.900 5.357 4.470 -0.021 0.000 0.300 172 S C 0.617 175.292 174.600 0.125 0.000 1.121 172 S CA -0.208 58.051 58.200 0.100 0.000 0.995 172 S CB 1.512 64.757 63.200 0.075 0.000 1.113 172 S HN 1.401 nan 8.310 nan 0.000 0.547 173 G N 0.110 108.971 108.800 0.101 0.000 2.741 173 G HA2 -0.012 3.935 3.960 -0.021 0.000 0.222 173 G HA3 -0.012 3.935 3.960 -0.021 0.000 0.222 173 G C -0.548 174.439 174.900 0.145 0.000 1.364 173 G CA -0.137 45.025 45.100 0.103 0.000 0.866 173 G HN 1.924 nan 8.290 nan 0.000 0.555 174 I N -4.027 116.615 120.570 0.120 0.000 3.279 174 I HA 0.654 4.811 4.170 -0.021 0.000 0.315 174 I C 0.494 176.651 176.117 0.067 0.000 1.225 174 I CA -1.270 60.011 61.300 -0.031 0.000 0.947 174 I CB 1.490 39.439 38.000 -0.085 0.000 1.293 174 I HN 1.059 nan 8.210 nan 0.000 0.468 175 C N 2.461 121.684 119.300 -0.127 0.000 2.638 175 C HA 0.124 4.572 4.460 -0.021 0.000 0.410 175 C C 1.064 176.141 174.990 0.145 0.000 1.404 175 C CA 0.214 59.301 59.018 0.115 0.000 1.651 175 C CB -1.041 26.709 27.740 0.018 0.000 2.495 175 C HN 0.798 nan 8.230 nan 0.000 0.606 176 D N 3.571 124.153 120.400 0.303 0.000 2.328 176 D HA 0.049 4.676 4.640 -0.021 0.000 0.221 176 D C 0.883 177.514 176.300 0.551 0.000 1.072 176 D CA 0.124 54.305 54.000 0.302 0.000 0.850 176 D CB -0.102 40.767 40.800 0.115 0.000 0.922 176 D HN 0.711 nan 8.370 nan 0.000 0.516 177 C N 0.750 120.306 119.300 0.426 0.000 2.596 177 C HA 0.303 4.750 4.460 -0.021 0.000 0.414 177 C C 2.001 177.137 174.990 0.244 0.000 1.396 177 C CA 1.464 60.663 59.018 0.300 0.000 1.698 177 C CB -1.114 26.752 27.740 0.211 0.000 2.572 177 C HN 0.752 nan 8.230 nan 0.000 0.604 178 G N 4.653 113.623 108.800 0.283 0.000 2.205 178 G HA2 -0.220 3.728 3.960 -0.021 0.000 0.261 178 G HA3 -0.220 3.728 3.960 -0.021 0.000 0.261 178 G C -0.047 174.964 174.900 0.185 0.000 0.980 178 G CA 0.536 45.782 45.100 0.243 0.000 0.632 178 G HN 0.936 nan 8.290 nan 0.000 0.533 179 D N 1.604 122.136 120.400 0.221 0.000 2.468 179 D HA 0.335 4.962 4.640 -0.021 0.000 0.218 179 D C 1.906 178.308 176.300 0.170 0.000 1.155 179 D CA 0.026 54.108 54.000 0.137 0.000 0.924 179 D CB 0.331 41.173 40.800 0.070 0.000 1.029 179 D HN 0.468 nan 8.370 nan 0.000 0.515 180 E N 3.026 123.310 120.200 0.140 0.000 2.219 180 E HA -0.232 4.105 4.350 -0.021 0.000 0.198 180 E C 0.515 177.169 176.600 0.089 0.000 0.998 180 E CA 1.000 57.487 56.400 0.144 0.000 0.818 180 E CB -0.060 29.693 29.700 0.089 0.000 0.741 180 E HN 0.546 nan 8.360 nan 0.000 0.477 181 E N 0.418 120.630 120.200 0.020 0.000 2.511 181 E HA 0.072 4.409 4.350 -0.021 0.000 0.196 181 E C 1.462 177.988 176.600 -0.125 0.000 1.066 181 E CA 0.723 57.104 56.400 -0.032 0.000 0.871 181 E CB 0.260 29.940 29.700 -0.035 0.000 0.863 181 E HN 0.431 nan 8.360 nan 0.000 0.520 182 A N -0.232 122.438 122.820 -0.250 0.000 2.169 182 A HA 0.116 4.423 4.320 -0.021 0.000 0.210 182 A C 0.199 177.282 177.584 -0.834 0.000 1.168 182 A CA -0.106 51.546 52.037 -0.641 0.000 0.813 182 A CB 0.093 18.541 19.000 -0.918 0.000 0.861 182 A HN 0.091 nan 8.150 nan 0.000 0.481 183 W N -1.174 120.145 121.300 0.031 0.000 2.781 183 W HA 0.475 5.125 4.660 -0.017 0.000 0.345 183 W C 0.251 176.789 176.519 0.032 0.000 1.085 183 W CA -0.984 56.385 57.345 0.040 0.000 1.198 183 W CB 0.922 30.409 29.460 0.045 0.000 1.423 183 W HN -0.069 nan 8.180 nan 0.000 0.532 184 N N 0.712 119.591 118.700 0.299 0.000 2.412 184 N HA 0.003 4.731 4.740 -0.021 0.000 0.184 184 N C -0.286 175.320 175.510 0.159 0.000 1.101 184 N CA 0.437 53.595 53.050 0.180 0.000 0.881 184 N CB 0.227 38.811 38.487 0.161 0.000 0.969 184 N HN 0.410 nan 8.380 nan 0.000 0.459 185 S N -0.735 115.070 115.700 0.176 0.000 2.567 185 S HA 0.420 4.877 4.470 -0.021 0.000 0.270 185 S C -3.162 171.461 174.600 0.038 0.000 1.152 185 S CA -1.239 57.020 58.200 0.098 0.000 0.835 185 S CB 1.998 65.252 63.200 0.089 0.000 1.115 185 S HN -0.148 nan 8.310 nan 0.000 0.459 186 P HA 0.250 nan 4.420 nan 0.000 0.265 186 P C -0.695 176.384 177.300 -0.368 0.000 1.222 186 P CA -0.036 62.963 63.100 -0.168 0.000 0.767 186 P CB -0.020 31.586 31.700 -0.157 0.000 0.801 187 L N 4.124 125.104 121.223 -0.404 0.000 2.439 187 L HA 0.364 4.691 4.340 -0.021 0.000 0.259 187 L C 1.077 177.551 176.870 -0.660 0.000 1.129 187 L CA -0.690 53.867 54.840 -0.472 0.000 0.803 187 L CB 0.386 42.160 42.059 -0.474 0.000 1.161 187 L HN 0.428 nan 8.230 nan 0.000 0.462 188 H N 0.287 119.230 119.070 -0.212 0.000 2.866 188 H HA 0.104 4.651 4.556 -0.016 0.000 0.287 188 H C -0.745 174.486 175.328 -0.161 0.000 1.106 188 H CA -0.704 55.247 56.048 -0.162 0.000 1.396 188 H CB 1.419 31.088 29.762 -0.156 0.000 1.469 188 H HN 0.645 nan 8.280 nan 0.000 0.500 189 C N 4.080 123.337 119.300 -0.071 0.000 2.517 189 C HA -0.072 4.376 4.460 -0.021 0.000 0.403 189 C C 2.237 177.199 174.990 -0.047 0.000 1.467 189 C CA 0.250 59.231 59.018 -0.061 0.000 1.542 189 C CB -0.599 27.083 27.740 -0.097 0.000 2.482 189 C HN 0.923 nan 8.230 nan 0.000 0.610 190 K N 4.023 124.398 120.400 -0.040 0.000 2.152 190 K HA -0.145 4.162 4.320 -0.021 0.000 0.206 190 K C 2.024 178.629 176.600 0.009 0.000 1.048 190 K CA 1.776 58.045 56.287 -0.030 0.000 0.933 190 K CB -0.195 32.286 32.500 -0.032 0.000 0.721 190 K HN 0.903 nan 8.250 nan 0.000 0.447 191 A N 0.968 123.811 122.820 0.038 0.000 2.070 191 A HA -0.147 4.160 4.320 -0.021 0.000 0.220 191 A C 1.369 178.955 177.584 0.002 0.000 1.159 191 A CA 1.351 53.427 52.037 0.065 0.000 0.656 191 A CB -0.246 18.822 19.000 0.114 0.000 0.800 191 A HN 0.427 nan 8.150 nan 0.000 0.453 192 E N 0.486 120.663 120.200 -0.038 0.000 2.445 192 E HA 0.023 4.360 4.350 -0.021 0.000 0.189 192 E C -0.496 176.086 176.600 -0.030 0.000 1.069 192 E CA -0.132 56.239 56.400 -0.048 0.000 0.871 192 E CB 0.176 29.833 29.700 -0.072 0.000 0.991 192 E HN 0.549 nan 8.360 nan 0.000 0.481 193 E N 1.451 121.640 120.200 -0.019 0.000 2.167 193 E HA 0.121 4.458 4.350 -0.021 0.000 0.284 193 E C -0.232 176.362 176.600 -0.010 0.000 1.016 193 E CA -0.108 56.281 56.400 -0.018 0.000 0.817 193 E CB 1.296 30.985 29.700 -0.019 0.000 1.080 193 E HN 0.234 nan 8.360 nan 0.000 0.397 194 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 194 Q HA 0.000 4.327 4.340 -0.021 0.000 0.214 194 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 194 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481