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_A DATA FIRST_RESID 113 DATA SEQUENCE GSVHKHTGRN CGRKFKIGEP LYRCHECGCD DTCVLCIHCF NPKDHVNHHV DATA SEQUENCE CTDICTEFTS GICDCGDEEA WNSPLHCKAE EQ 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 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.979 3.960 0.031 0.000 0.244 113 G C 0.000 174.835 174.900 -0.108 0.000 0.946 113 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 114 S N -1.185 114.428 115.700 -0.145 0.000 2.616 114 S HA 0.834 5.322 4.470 0.031 0.000 0.277 114 S C 0.119 174.494 174.600 -0.375 0.000 1.234 114 S CA -0.084 57.992 58.200 -0.207 0.000 1.028 114 S CB 1.556 64.659 63.200 -0.162 0.000 0.988 114 S HN 1.974 nan 8.310 nan 0.000 0.522 115 V N -0.106 119.549 119.914 -0.432 0.000 2.925 115 V HA 0.697 4.836 4.120 0.031 0.000 0.311 115 V C -1.601 174.182 176.094 -0.518 0.000 1.104 115 V CA -1.052 60.968 62.300 -0.467 0.000 0.954 115 V CB 1.134 32.828 31.823 -0.216 0.000 1.022 115 V HN 1.099 nan 8.190 nan 0.000 0.427 116 H N 1.212 120.289 119.070 0.012 0.000 3.078 116 H HA 0.586 5.161 4.556 0.031 0.000 0.319 116 H C -0.620 174.752 175.328 0.073 0.000 0.995 116 H CA -0.684 55.393 56.048 0.048 0.000 1.417 116 H CB 1.309 31.117 29.762 0.077 0.000 1.598 116 H HN 0.665 nan 8.280 nan 0.000 0.515 117 K N 1.210 121.672 120.400 0.103 0.000 2.168 117 K HA 0.158 4.496 4.320 0.031 0.000 0.258 117 K C 0.031 176.676 176.600 0.076 0.000 1.010 117 K CA -0.647 55.652 56.287 0.019 0.000 0.929 117 K CB 0.503 32.972 32.500 -0.052 0.000 0.998 117 K HN 0.828 nan 8.250 nan 0.000 0.479 118 H N -2.239 116.864 119.070 0.055 0.000 2.528 118 H HA 0.144 4.717 4.556 0.029 0.000 0.256 118 H C -0.399 174.947 175.328 0.030 0.000 1.204 118 H CA -0.707 55.368 56.048 0.044 0.000 0.955 118 H CB 0.069 29.859 29.762 0.047 0.000 1.817 118 H HN 0.401 nan 8.280 nan 0.000 0.579 119 T N -0.207 114.294 114.554 -0.088 0.000 2.916 119 T HA 0.352 4.720 4.350 0.031 0.000 0.303 119 T C 1.538 176.244 174.700 0.010 0.000 1.025 119 T CA 1.063 63.116 62.100 -0.078 0.000 1.142 119 T CB 0.030 68.850 68.868 -0.081 0.000 0.947 119 T HN 1.171 nan 8.240 nan 0.000 0.544 120 G N 3.800 112.612 108.800 0.021 0.000 2.162 120 G HA2 -0.236 3.743 3.960 0.031 0.000 0.260 120 G HA3 -0.236 3.743 3.960 0.031 0.000 0.260 120 G C 0.051 174.993 174.900 0.070 0.000 0.976 120 G CA 0.673 45.796 45.100 0.039 0.000 0.655 120 G HN 1.178 nan 8.290 nan 0.000 0.533 121 R N -1.139 119.437 120.500 0.126 0.000 2.766 121 R HA 0.610 4.969 4.340 0.031 0.000 0.270 121 R C -0.107 176.326 176.300 0.221 0.000 1.035 121 R CA -0.592 55.590 56.100 0.137 0.000 0.911 121 R CB 0.140 30.499 30.300 0.099 0.000 1.243 121 R HN 0.221 nan 8.270 nan 0.000 0.460 122 N N -0.052 118.702 118.700 0.091 0.000 2.399 122 N HA -0.005 4.753 4.740 0.031 0.000 0.250 122 N C 0.432 175.754 175.510 -0.315 0.000 1.272 122 N CA -0.333 52.702 53.050 -0.025 0.000 0.928 122 N CB 1.194 39.673 38.487 -0.013 0.000 1.158 122 N HN 0.717 nan 8.380 nan 0.000 0.463 123 C N 0.626 119.511 119.300 -0.692 0.000 2.548 123 C HA 0.147 4.625 4.460 0.031 0.000 0.284 123 C C 2.005 176.823 174.990 -0.287 0.000 1.252 123 C CA 2.128 60.702 59.018 -0.740 0.000 1.725 123 C CB -1.929 25.461 27.740 -0.582 0.000 2.098 123 C HN 0.980 nan 8.230 nan 0.000 0.471 124 G N 0.743 109.427 108.800 -0.193 0.000 2.166 124 G HA2 -0.316 3.663 3.960 0.031 0.000 0.260 124 G HA3 -0.316 3.663 3.960 0.031 0.000 0.260 124 G C 0.389 175.193 174.900 -0.160 0.000 0.986 124 G CA 0.709 45.732 45.100 -0.129 0.000 0.683 124 G HN 0.977 nan 8.290 nan 0.000 0.527 125 R N 0.633 120.996 120.500 -0.228 0.000 2.489 125 R HA 0.354 4.713 4.340 0.031 0.000 0.287 125 R C 0.439 176.518 176.300 -0.369 0.000 1.053 125 R CA -0.190 55.750 56.100 -0.266 0.000 1.036 125 R CB 0.304 30.425 30.300 -0.299 0.000 0.966 125 R HN 0.229 nan 8.270 nan 0.000 0.432 126 K N 4.426 124.678 120.400 -0.247 0.000 2.339 126 K HA 0.082 4.421 4.320 0.031 0.000 0.286 126 K C -0.720 175.746 176.600 -0.222 0.000 1.050 126 K CA -0.326 55.846 56.287 -0.191 0.000 0.956 126 K CB 0.446 32.904 32.500 -0.069 0.000 0.990 126 K HN 0.352 nan 8.250 nan 0.000 0.475 127 F N 3.362 123.298 119.950 -0.024 0.000 2.563 127 F HA 0.007 4.552 4.527 0.029 0.000 0.363 127 F C 1.022 176.808 175.800 -0.024 0.000 1.123 127 F CA 0.319 58.306 58.000 -0.023 0.000 1.307 127 F CB 0.346 39.338 39.000 -0.013 0.000 1.115 127 F HN 0.240 nan 8.300 nan 0.000 0.592 128 K N 3.706 124.195 120.400 0.148 0.000 2.118 128 K HA 0.408 4.746 4.320 0.031 0.000 0.267 128 K C -0.149 176.503 176.600 0.087 0.000 0.991 128 K CA -0.804 55.534 56.287 0.085 0.000 0.916 128 K CB 1.313 33.850 32.500 0.062 0.000 1.041 128 K HN 0.489 nan 8.250 nan 0.000 0.455 129 I N 1.988 122.585 120.570 0.045 0.000 2.826 129 I HA -0.215 3.974 4.170 0.031 0.000 0.295 129 I C 1.365 177.497 176.117 0.026 0.000 1.213 129 I CA 1.478 62.792 61.300 0.022 0.000 1.436 129 I CB -0.045 37.954 38.000 -0.002 0.000 1.348 129 I HN 1.120 nan 8.210 nan 0.000 0.570 130 G N 4.716 113.523 108.800 0.013 0.000 2.258 130 G HA2 -0.211 3.767 3.960 0.031 0.000 0.233 130 G HA3 -0.211 3.767 3.960 0.031 0.000 0.233 130 G C 0.213 175.117 174.900 0.008 0.000 1.006 130 G CA -0.377 44.727 45.100 0.007 0.000 0.620 130 G HN 0.623 nan 8.290 nan 0.000 0.511 131 E N 2.434 122.657 120.200 0.039 0.000 2.390 131 E HA 0.375 4.744 4.350 0.031 0.000 0.261 131 E C -2.224 174.358 176.600 -0.030 0.000 1.076 131 E CA -1.331 55.107 56.400 0.063 0.000 0.905 131 E CB 1.041 30.851 29.700 0.183 0.000 0.984 131 E HN 0.256 nan 8.360 nan 0.000 0.427 132 P HA 0.140 nan 4.420 nan 0.000 0.279 132 P C -1.078 176.044 177.300 -0.297 0.000 1.239 132 P CA -0.354 62.569 63.100 -0.295 0.000 0.789 132 P CB 0.595 31.981 31.700 -0.524 0.000 0.933 133 L N 4.230 125.158 121.223 -0.493 0.000 2.265 133 L HA 0.359 4.717 4.340 0.031 0.000 0.289 133 L C 0.053 176.747 176.870 -0.294 0.000 1.033 133 L CA -0.433 54.102 54.840 -0.509 0.000 0.814 133 L CB -0.119 41.454 42.059 -0.811 0.000 1.203 133 L HN 0.288 nan 8.230 nan 0.000 0.423 134 Y N 3.174 123.442 120.300 -0.054 0.000 2.313 134 Y HA 0.587 5.157 4.550 0.033 0.000 0.332 134 Y C 0.650 176.594 175.900 0.074 0.000 1.071 134 Y CA -0.556 57.482 58.100 -0.104 0.000 1.169 134 Y CB 0.926 39.184 38.460 -0.337 0.000 1.192 134 Y HN 0.545 nan 8.280 nan 0.000 0.487 135 R N 1.956 122.571 120.500 0.192 0.000 2.803 135 R HA 0.829 5.188 4.340 0.031 0.000 0.276 135 R C -1.689 174.755 176.300 0.240 0.000 0.978 135 R CA -0.779 55.467 56.100 0.243 0.000 0.939 135 R CB 1.577 31.970 30.300 0.155 0.000 1.179 135 R HN 0.706 nan 8.270 nan 0.000 0.472 136 C N 2.675 122.145 119.300 0.284 0.000 2.346 136 C HA 0.296 4.775 4.460 0.031 0.000 0.326 136 C C 1.310 176.458 174.990 0.263 0.000 1.224 136 C CA -0.501 58.673 59.018 0.260 0.000 1.408 136 C CB 0.192 28.044 27.740 0.186 0.000 2.089 136 C HN 1.133 nan 8.230 nan 0.000 0.456 137 H N 2.425 121.590 119.070 0.158 0.000 2.390 137 H HA -0.115 4.461 4.556 0.034 0.000 0.298 137 H C 1.571 176.931 175.328 0.054 0.000 1.106 137 H CA 2.876 58.975 56.048 0.085 0.000 1.297 137 H CB 0.486 30.269 29.762 0.035 0.000 1.375 137 H HN 0.835 nan 8.280 nan 0.000 0.509 138 E N -1.169 119.022 120.200 -0.014 0.000 2.076 138 E HA -0.028 4.341 4.350 0.031 0.000 0.190 138 E C 2.433 179.013 176.600 -0.034 0.000 0.979 138 E CA 1.212 57.508 56.400 -0.175 0.000 0.807 138 E CB -0.191 29.184 29.700 -0.541 0.000 0.761 138 E HN 0.462 nan 8.360 nan 0.000 0.454 139 C N 0.360 119.764 119.300 0.173 0.000 2.504 139 C HA 0.269 4.747 4.460 0.031 0.000 0.279 139 C C 1.538 176.816 174.990 0.479 0.000 1.358 139 C CA -0.013 59.226 59.018 0.368 0.000 1.747 139 C CB -0.971 27.074 27.740 0.508 0.000 2.037 139 C HN 0.359 nan 8.230 nan 0.000 0.503 140 G N -0.568 108.449 108.800 0.362 0.000 2.398 140 G HA2 0.242 4.220 3.960 0.031 0.000 0.246 140 G HA3 0.242 4.220 3.960 0.031 0.000 0.246 140 G C 0.944 175.817 174.900 -0.045 0.000 1.289 140 G CA 0.155 45.332 45.100 0.129 0.000 0.869 140 G HN 0.496 nan 8.290 nan 0.000 0.543 141 C N 2.085 121.274 119.300 -0.186 0.000 2.413 141 C HA 0.061 4.540 4.460 0.031 0.000 0.276 141 C C 1.017 175.936 174.990 -0.119 0.000 1.236 141 C CA 1.694 60.625 59.018 -0.145 0.000 1.735 141 C CB -1.108 26.520 27.740 -0.186 0.000 2.031 141 C HN 0.901 nan 8.230 nan 0.000 0.474 142 D N -2.015 118.305 120.400 -0.134 0.000 2.812 142 D HA 0.283 4.942 4.640 0.031 0.000 0.318 142 D C -0.153 176.114 176.300 -0.055 0.000 1.234 142 D CA -0.434 53.519 54.000 -0.079 0.000 0.989 142 D CB -0.106 40.653 40.800 -0.068 0.000 1.442 142 D HN -0.120 nan 8.370 nan 0.000 0.537 143 D N -1.118 119.271 120.400 -0.018 0.000 2.363 143 D HA -0.008 4.650 4.640 0.031 0.000 0.220 143 D C 1.506 177.801 176.300 -0.008 0.000 0.994 143 D CA 1.383 55.388 54.000 0.008 0.000 0.890 143 D CB -0.164 40.649 40.800 0.022 0.000 0.906 143 D HN 0.563 nan 8.370 nan 0.000 0.530 144 T N -2.569 111.964 114.554 -0.035 0.000 3.100 144 T HA 0.018 4.386 4.350 0.031 0.000 0.253 144 T C 1.019 175.692 174.700 -0.045 0.000 1.118 144 T CA -0.253 61.828 62.100 -0.033 0.000 1.058 144 T CB -0.559 68.288 68.868 -0.036 0.000 0.953 144 T HN -0.041 nan 8.240 nan 0.000 0.515 145 C N 3.699 122.935 119.300 -0.106 0.000 2.464 145 C HA 0.697 5.176 4.460 0.031 0.000 0.370 145 C C 0.588 175.615 174.990 0.063 0.000 1.267 145 C CA -1.220 57.660 59.018 -0.231 0.000 1.781 145 C CB -1.184 26.160 27.740 -0.659 0.000 2.431 145 C HN 0.581 nan 8.230 nan 0.000 0.556 146 V N 3.153 123.221 119.914 0.257 0.000 3.040 146 V HA 0.826 4.964 4.120 0.031 0.000 0.312 146 V C -0.841 175.640 176.094 0.644 0.000 1.115 146 V CA -0.836 61.729 62.300 0.443 0.000 0.998 146 V CB 1.732 33.716 31.823 0.268 0.000 1.042 146 V HN 0.667 nan 8.190 nan 0.000 0.433 147 L N 2.382 123.976 121.223 0.618 0.000 2.354 147 L HA 0.790 5.149 4.340 0.031 0.000 0.264 147 L C 0.252 177.496 176.870 0.623 0.000 1.008 147 L CA -0.524 54.638 54.840 0.537 0.000 0.819 147 L CB 2.128 44.432 42.059 0.407 0.000 1.339 147 L HN 1.134 nan 8.230 nan 0.000 0.420 148 C N -0.103 119.450 119.300 0.421 0.000 2.345 148 C HA 0.452 4.930 4.460 0.031 0.000 0.369 148 C C 2.026 177.246 174.990 0.384 0.000 1.273 148 C CA -0.717 58.544 59.018 0.404 0.000 2.310 148 C CB 0.271 27.968 27.740 -0.072 0.000 2.219 148 C HN 0.936 nan 8.230 nan 0.000 0.587 149 I N -1.528 119.277 120.570 0.391 0.000 2.423 149 I HA -0.162 4.027 4.170 0.031 0.000 0.254 149 I C 2.023 178.372 176.117 0.386 0.000 1.151 149 I CA 1.780 63.321 61.300 0.400 0.000 1.421 149 I CB -0.984 37.249 38.000 0.387 0.000 1.079 149 I HN 0.692 nan 8.210 nan 0.000 0.431 150 H N 0.341 119.498 119.070 0.145 0.000 2.462 150 H HA 0.063 4.637 4.556 0.030 0.000 0.292 150 H C 2.179 177.565 175.328 0.097 0.000 1.049 150 H CA 0.916 57.025 56.048 0.102 0.000 1.334 150 H CB -0.292 29.532 29.762 0.104 0.000 1.404 150 H HN 0.448 nan 8.280 nan 0.000 0.544 151 C N -0.763 118.688 119.300 0.253 0.000 2.563 151 C HA 0.184 4.663 4.460 0.031 0.000 0.346 151 C C 1.064 176.114 174.990 0.100 0.000 1.334 151 C CA -0.772 58.354 59.018 0.180 0.000 1.938 151 C CB -0.733 27.126 27.740 0.199 0.000 2.445 151 C HN 0.384 nan 8.230 nan 0.000 0.541 152 F N 3.666 123.582 119.950 -0.057 0.000 2.571 152 F HA 0.163 4.712 4.527 0.038 0.000 0.390 152 F C 0.318 176.037 175.800 -0.135 0.000 1.043 152 F CA 0.405 58.295 58.000 -0.185 0.000 1.164 152 F CB 0.082 38.713 39.000 -0.614 0.000 1.049 152 F HN 0.207 nan 8.300 nan 0.000 0.552 153 N N 8.729 127.051 118.700 -0.630 0.000 2.501 153 N HA 0.297 5.055 4.740 0.031 0.000 0.245 153 N C -2.088 173.001 175.510 -0.702 0.000 0.974 153 N CA -2.370 50.386 53.050 -0.490 0.000 0.941 153 N CB 1.550 39.847 38.487 -0.317 0.000 1.122 153 N HN 0.253 nan 8.380 nan 0.000 0.507 154 P HA -0.153 nan 4.420 nan 0.000 0.217 154 P C 0.772 177.915 177.300 -0.261 0.000 1.148 154 P CA 1.499 64.438 63.100 -0.268 0.000 0.834 154 P CB 0.410 32.108 31.700 -0.004 0.000 0.783 155 K N -0.684 119.548 120.400 -0.279 0.000 2.152 155 K HA -0.149 4.190 4.320 0.031 0.000 0.206 155 K C 1.448 177.809 176.600 -0.397 0.000 1.048 155 K CA 1.305 57.425 56.287 -0.278 0.000 0.933 155 K CB -0.529 31.827 32.500 -0.241 0.000 0.721 155 K HN 0.185 nan 8.250 nan 0.000 0.447 156 D N -0.045 119.998 120.400 -0.596 0.000 2.310 156 D HA -0.093 4.565 4.640 0.031 0.000 0.212 156 D C 0.701 176.377 176.300 -1.039 0.000 0.965 156 D CA 1.085 54.579 54.000 -0.843 0.000 0.879 156 D CB 0.126 40.236 40.800 -1.150 0.000 0.921 156 D HN 0.389 nan 8.370 nan 0.000 0.510 157 H N -0.967 117.867 119.070 -0.393 0.000 2.750 157 H HA 0.188 4.765 4.556 0.035 0.000 0.239 157 H C 1.661 176.852 175.328 -0.228 0.000 1.210 157 H CA -0.078 55.745 56.048 -0.375 0.000 0.936 157 H CB 0.298 30.030 29.762 -0.050 0.000 2.074 157 H HN -0.090 nan 8.280 nan 0.000 0.622 158 V N 0.941 120.733 119.914 -0.204 0.000 2.255 158 V HA -0.251 3.888 4.120 0.031 0.000 0.247 158 V C 1.244 177.322 176.094 -0.027 0.000 1.051 158 V CA 1.908 64.157 62.300 -0.086 0.000 1.018 158 V CB -0.277 31.485 31.823 -0.102 0.000 0.641 158 V HN 0.342 nan 8.190 nan 0.000 0.445 159 N N -1.198 117.483 118.700 -0.033 0.000 2.346 159 N HA 0.138 4.896 4.740 0.031 0.000 0.225 159 N C 0.040 175.756 175.510 0.343 0.000 1.144 159 N CA 0.073 53.193 53.050 0.117 0.000 0.837 159 N CB -0.166 38.397 38.487 0.126 0.000 1.069 159 N HN 0.675 nan 8.380 nan 0.000 0.487 160 H N -1.333 117.798 119.070 0.101 0.000 2.651 160 H HA 0.295 4.864 4.556 0.022 0.000 0.353 160 H C -0.577 174.826 175.328 0.125 0.000 1.178 160 H CA -0.926 55.241 56.048 0.200 0.000 1.224 160 H CB 1.078 31.008 29.762 0.280 0.000 1.702 160 H HN 0.145 nan 8.280 nan 0.000 0.550 161 H N 0.913 120.149 119.070 0.275 0.000 2.787 161 H HA 0.216 4.790 4.556 0.029 0.000 0.275 161 H C -0.627 174.820 175.328 0.200 0.000 1.183 161 H CA -0.287 55.876 56.048 0.191 0.000 1.290 161 H CB 0.094 29.930 29.762 0.123 0.000 1.438 161 H HN 0.115 nan 8.280 nan 0.000 0.487 162 V N 3.330 123.399 119.914 0.259 0.000 2.472 162 V HA 0.314 4.453 4.120 0.031 0.000 0.290 162 V C 0.085 176.261 176.094 0.138 0.000 1.037 162 V CA -0.473 61.962 62.300 0.224 0.000 0.908 162 V CB 1.472 33.462 31.823 0.279 0.000 0.985 162 V HN 0.822 nan 8.190 nan 0.000 0.454 163 C N 2.798 122.153 119.300 0.092 0.000 2.626 163 C HA 0.752 5.231 4.460 0.031 0.000 0.310 163 C C 0.404 175.336 174.990 -0.097 0.000 1.191 163 C CA -0.728 58.293 59.018 0.005 0.000 1.517 163 C CB 1.856 29.605 27.740 0.014 0.000 2.102 163 C HN 0.973 nan 8.230 nan 0.000 0.479 164 T N -0.859 113.578 114.554 -0.196 0.000 2.859 164 T HA 0.599 4.967 4.350 0.031 0.000 0.281 164 T C -0.930 173.628 174.700 -0.237 0.000 1.005 164 T CA -0.281 61.608 62.100 -0.352 0.000 1.025 164 T CB 1.573 70.128 68.868 -0.522 0.000 0.977 164 T HN 0.632 nan 8.240 nan 0.000 0.458 165 D N 0.754 120.999 120.400 -0.258 0.000 2.340 165 D HA 0.518 5.177 4.640 0.031 0.000 0.243 165 D C -0.619 175.537 176.300 -0.240 0.000 0.988 165 D CA -0.983 52.894 54.000 -0.206 0.000 0.959 165 D CB 1.279 41.968 40.800 -0.185 0.000 1.226 165 D HN 0.447 nan 8.370 nan 0.000 0.509 166 I N 1.473 121.939 120.570 -0.173 0.000 2.433 166 I HA 0.164 4.353 4.170 0.031 0.000 0.292 166 I C 0.232 176.275 176.117 -0.123 0.000 1.001 166 I CA -0.742 60.469 61.300 -0.148 0.000 1.119 166 I CB 1.205 39.147 38.000 -0.097 0.000 1.289 166 I HN 0.389 nan 8.210 nan 0.000 0.438 167 C N 7.265 126.493 119.300 -0.119 0.000 2.629 167 C HA 0.540 5.018 4.460 0.031 0.000 0.410 167 C C 1.014 175.984 174.990 -0.033 0.000 1.339 167 C CA 0.267 59.237 59.018 -0.079 0.000 1.810 167 C CB -1.028 26.702 27.740 -0.017 0.000 2.549 167 C HN 1.016 nan 8.230 nan 0.000 0.589 168 T N 1.370 115.909 114.554 -0.025 0.000 2.693 168 T HA 0.342 4.710 4.350 0.031 0.000 0.278 168 T C 0.825 175.469 174.700 -0.093 0.000 0.994 168 T CA -0.308 61.780 62.100 -0.020 0.000 1.033 168 T CB 0.944 69.844 68.868 0.054 0.000 1.342 168 T HN 0.700 nan 8.240 nan 0.000 0.538 169 E N -0.537 119.528 120.200 -0.225 0.000 2.209 169 E HA -0.074 4.295 4.350 0.031 0.000 0.196 169 E C 0.709 176.909 176.600 -0.668 0.000 0.993 169 E CA 1.336 57.411 56.400 -0.542 0.000 0.819 169 E CB -0.189 28.979 29.700 -0.887 0.000 0.745 169 E HN 0.683 nan 8.360 nan 0.000 0.477 170 F N -0.957 118.987 119.950 -0.011 0.000 2.727 170 F HA 0.216 4.762 4.527 0.031 0.000 0.302 170 F C 0.484 176.272 175.800 -0.021 0.000 1.107 170 F CA -0.121 57.870 58.000 -0.014 0.000 1.277 170 F CB 1.001 39.992 39.000 -0.016 0.000 1.079 170 F HN -0.263 nan 8.300 nan 0.000 0.594 171 T N 1.375 115.989 114.554 0.101 0.000 2.809 171 T HA 0.568 4.937 4.350 0.031 0.000 0.296 171 T C -0.124 174.562 174.700 -0.022 0.000 1.015 171 T CA -0.426 61.689 62.100 0.025 0.000 0.954 171 T CB 1.231 70.097 68.868 -0.003 0.000 0.950 171 T HN 0.207 nan 8.240 nan 0.000 0.450 172 S N 2.196 117.891 115.700 -0.008 0.000 3.287 172 S HA 1.024 5.513 4.470 0.031 0.000 0.324 172 S C 0.084 174.750 174.600 0.111 0.000 1.205 172 S CA -0.224 58.003 58.200 0.045 0.000 1.020 172 S CB 1.390 64.625 63.200 0.058 0.000 1.398 172 S HN 1.310 nan 8.310 nan 0.000 0.679 173 G N 0.075 109.018 108.800 0.238 0.000 2.293 173 G HA2 0.354 4.333 3.960 0.031 0.000 0.282 173 G HA3 0.354 4.333 3.960 0.031 0.000 0.282 173 G C -1.527 173.574 174.900 0.335 0.000 1.299 173 G CA -0.344 44.909 45.100 0.256 0.000 1.018 173 G HN 1.811 nan 8.290 nan 0.000 0.478 174 I N -2.603 118.107 120.570 0.233 0.000 2.892 174 I HA 0.749 4.938 4.170 0.031 0.000 0.306 174 I C 0.455 176.587 176.117 0.025 0.000 1.078 174 I CA -1.308 59.984 61.300 -0.013 0.000 1.032 174 I CB 1.890 39.867 38.000 -0.038 0.000 1.229 174 I HN 0.948 nan 8.210 nan 0.000 0.435 175 C N 3.591 122.745 119.300 -0.243 0.000 2.632 175 C HA 0.262 4.741 4.460 0.031 0.000 0.415 175 C C 1.101 176.144 174.990 0.089 0.000 1.332 175 C CA -0.001 58.990 59.018 -0.044 0.000 1.874 175 C CB -0.528 27.093 27.740 -0.199 0.000 2.596 175 C HN 0.886 nan 8.230 nan 0.000 0.590 176 D N 3.073 123.640 120.400 0.278 0.000 2.328 176 D HA 0.047 4.705 4.640 0.031 0.000 0.221 176 D C 0.893 177.511 176.300 0.530 0.000 1.072 176 D CA 0.204 54.399 54.000 0.325 0.000 0.850 176 D CB -0.215 40.722 40.800 0.228 0.000 0.922 176 D HN 0.700 nan 8.370 nan 0.000 0.516 177 C N 0.719 120.234 119.300 0.359 0.000 2.596 177 C HA 0.305 4.784 4.460 0.031 0.000 0.414 177 C C 1.974 177.090 174.990 0.210 0.000 1.396 177 C CA 1.470 60.635 59.018 0.243 0.000 1.698 177 C CB -1.165 26.669 27.740 0.157 0.000 2.572 177 C HN 0.746 nan 8.230 nan 0.000 0.604 178 G N 4.600 113.561 108.800 0.268 0.000 2.199 178 G HA2 -0.206 3.773 3.960 0.031 0.000 0.254 178 G HA3 -0.206 3.773 3.960 0.031 0.000 0.254 178 G C -0.116 174.905 174.900 0.200 0.000 0.982 178 G CA 0.463 45.708 45.100 0.240 0.000 0.632 178 G HN 0.897 nan 8.290 nan 0.000 0.529 179 D N 1.266 121.811 120.400 0.243 0.000 2.380 179 D HA 0.377 5.035 4.640 0.031 0.000 0.230 179 D C 1.675 178.088 176.300 0.188 0.000 1.154 179 D CA 0.106 54.201 54.000 0.158 0.000 0.859 179 D CB 0.518 41.374 40.800 0.093 0.000 1.045 179 D HN 0.615 nan 8.370 nan 0.000 0.495 180 E N 2.648 122.930 120.200 0.137 0.000 2.204 180 E HA -0.176 4.193 4.350 0.031 0.000 0.194 180 E C 0.820 177.460 176.600 0.065 0.000 0.989 180 E CA 0.835 57.318 56.400 0.138 0.000 0.824 180 E CB -0.025 29.729 29.700 0.090 0.000 0.756 180 E HN 0.535 nan 8.360 nan 0.000 0.477 181 E N 0.524 120.724 120.200 -0.000 0.000 2.268 181 E HA -0.113 4.256 4.350 0.031 0.000 0.195 181 E C 1.881 178.382 176.600 -0.166 0.000 0.995 181 E CA 0.820 57.185 56.400 -0.059 0.000 0.836 181 E CB 0.006 29.673 29.700 -0.056 0.000 0.763 181 E HN 0.478 nan 8.360 nan 0.000 0.491 182 A N 0.122 122.753 122.820 -0.316 0.000 2.123 182 A HA -0.018 4.320 4.320 0.031 0.000 0.214 182 A C 0.049 177.032 177.584 -1.001 0.000 1.152 182 A CA 0.242 51.820 52.037 -0.766 0.000 0.728 182 A CB -0.044 18.315 19.000 -1.068 0.000 0.814 182 A HN 0.166 nan 8.150 nan 0.000 0.464 183 W N -1.463 119.859 121.300 0.036 0.000 2.915 183 W HA 0.477 5.151 4.660 0.023 0.000 0.337 183 W C 0.361 176.897 176.519 0.028 0.000 1.102 183 W CA -1.026 56.345 57.345 0.044 0.000 1.224 183 W CB 1.046 30.541 29.460 0.060 0.000 1.416 183 W HN -0.086 nan 8.180 nan 0.000 0.503 184 N N 0.467 119.336 118.700 0.281 0.000 2.333 184 N HA 0.007 4.765 4.740 0.031 0.000 0.178 184 N C 0.026 175.626 175.510 0.151 0.000 1.018 184 N CA 0.649 53.791 53.050 0.153 0.000 0.882 184 N CB 0.252 38.797 38.487 0.097 0.000 0.984 184 N HN 0.175 nan 8.380 nan 0.000 0.434 185 S N 1.498 117.313 115.700 0.193 0.000 2.578 185 S HA 0.445 4.934 4.470 0.031 0.000 0.301 185 S C -2.548 172.098 174.600 0.076 0.000 1.091 185 S CA -1.139 57.136 58.200 0.125 0.000 1.032 185 S CB 2.179 65.460 63.200 0.134 0.000 1.064 185 S HN 0.052 nan 8.310 nan 0.000 0.508 186 P HA 0.101 nan 4.420 nan 0.000 0.261 186 P C -1.048 176.074 177.300 -0.296 0.000 1.183 186 P CA 0.182 63.197 63.100 -0.141 0.000 0.761 186 P CB 0.152 31.753 31.700 -0.164 0.000 0.785 187 L N 4.159 125.164 121.223 -0.363 0.000 2.360 187 L HA 0.321 4.680 4.340 0.031 0.000 0.271 187 L C 0.508 177.038 176.870 -0.566 0.000 1.057 187 L CA -0.802 53.783 54.840 -0.425 0.000 0.803 187 L CB 0.586 42.385 42.059 -0.433 0.000 1.207 187 L HN 0.437 nan 8.230 nan 0.000 0.445 188 H N 0.336 119.286 119.070 -0.199 0.000 2.632 188 H HA 0.166 4.728 4.556 0.009 0.000 0.258 188 H C -0.240 174.991 175.328 -0.161 0.000 1.278 188 H CA -0.580 55.372 56.048 -0.160 0.000 1.352 188 H CB 0.852 30.515 29.762 -0.165 0.000 1.418 188 H HN 0.584 nan 8.280 nan 0.000 0.513 189 C N 3.209 122.464 119.300 -0.074 0.000 2.378 189 C HA -0.101 4.378 4.460 0.031 0.000 0.395 189 C C 2.264 177.226 174.990 -0.047 0.000 1.476 189 C CA 0.290 59.277 59.018 -0.052 0.000 1.541 189 C CB -0.358 27.344 27.740 -0.063 0.000 2.524 189 C HN 1.019 nan 8.230 nan 0.000 0.595 190 K N 3.872 124.250 120.400 -0.037 0.000 2.103 190 K HA -0.147 4.191 4.320 0.031 0.000 0.207 190 K C 2.055 178.634 176.600 -0.034 0.000 1.048 190 K CA 1.836 58.099 56.287 -0.039 0.000 0.930 190 K CB -0.251 32.238 32.500 -0.017 0.000 0.716 190 K HN 0.905 nan 8.250 nan 0.000 0.444 191 A N 1.186 123.996 122.820 -0.017 0.000 2.070 191 A HA -0.141 4.197 4.320 0.031 0.000 0.220 191 A C 1.631 179.174 177.584 -0.068 0.000 1.159 191 A CA 1.377 53.391 52.037 -0.039 0.000 0.656 191 A CB -0.240 18.760 19.000 0.000 0.000 0.800 191 A HN 0.323 nan 8.150 nan 0.000 0.453 192 E N 0.534 120.688 120.200 -0.077 0.000 2.358 192 E HA -0.005 4.364 4.350 0.031 0.000 0.195 192 E C 0.407 176.971 176.600 -0.059 0.000 1.010 192 E CA 0.206 56.559 56.400 -0.077 0.000 0.856 192 E CB 0.014 29.663 29.700 -0.085 0.000 0.795 192 E HN 0.751 nan 8.360 nan 0.000 0.504 193 E N 0.789 120.954 120.200 -0.057 0.000 2.376 193 E HA 0.187 4.556 4.350 0.031 0.000 0.254 193 E C 0.209 176.777 176.600 -0.053 0.000 1.213 193 E CA -0.103 56.264 56.400 -0.055 0.000 0.945 193 E CB 0.663 30.327 29.700 -0.061 0.000 1.057 193 E HN 0.030 nan 8.360 nan 0.000 0.479 194 Q N 0.000 119.770 119.800 -0.050 0.000 2.315 194 Q HA 0.000 4.359 4.340 0.031 0.000 0.214 194 Q CA 0.000 55.776 55.803 -0.046 0.000 1.022 194 Q CB 0.000 28.713 28.738 -0.041 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481