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 3nik_1_B 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 3.961 3.960 0.002 0.000 0.244 113 G C 0.000 174.907 174.900 0.012 0.000 0.946 113 G CA 0.000 45.115 45.100 0.025 0.000 0.502 114 S N -1.173 114.544 115.700 0.029 0.000 2.610 114 S HA 0.773 5.244 4.470 0.002 0.000 0.273 114 S C -0.359 174.199 174.600 -0.070 0.000 1.274 114 S CA -0.682 57.492 58.200 -0.043 0.000 1.023 114 S CB 1.866 65.062 63.200 -0.006 0.000 0.962 114 S HN 1.174 nan 8.310 nan 0.000 0.523 115 V N 2.743 122.524 119.914 -0.223 0.000 2.525 115 V HA 0.368 4.489 4.120 0.002 0.000 0.299 115 V C -1.350 174.554 176.094 -0.316 0.000 1.034 115 V CA -0.688 61.522 62.300 -0.150 0.000 0.863 115 V CB 1.256 33.034 31.823 -0.075 0.000 0.999 115 V HN 1.027 nan 8.190 nan 0.000 0.423 116 H N 2.920 122.021 119.070 0.051 0.000 2.725 116 H HA 0.438 4.995 4.556 0.002 0.000 0.283 116 H C -0.198 175.167 175.328 0.062 0.000 1.110 116 H CA -0.482 55.581 56.048 0.024 0.000 1.289 116 H CB 0.903 30.637 29.762 -0.046 0.000 1.400 116 H HN 0.454 nan 8.280 nan 0.000 0.493 117 K N 1.656 122.119 120.400 0.104 0.000 2.249 117 K HA 0.116 4.438 4.320 0.002 0.000 0.280 117 K C -0.052 176.601 176.600 0.090 0.000 1.033 117 K CA -0.528 55.782 56.287 0.039 0.000 0.946 117 K CB 0.531 33.021 32.500 -0.016 0.000 1.005 117 K HN 0.808 nan 8.250 nan 0.000 0.469 118 H N -1.178 117.912 119.070 0.033 0.000 2.587 118 H HA 0.201 4.758 4.556 0.002 0.000 0.245 118 H C -0.773 174.566 175.328 0.019 0.000 1.238 118 H CA -0.733 55.329 56.048 0.023 0.000 0.963 118 H CB -0.101 29.674 29.762 0.022 0.000 1.904 118 H HN 0.240 nan 8.280 nan 0.000 0.584 119 T N 1.135 115.627 114.554 -0.102 0.000 2.866 119 T HA 0.290 4.642 4.350 0.002 0.000 0.293 119 T C 1.536 176.231 174.700 -0.008 0.000 1.005 119 T CA 1.468 63.514 62.100 -0.089 0.000 1.162 119 T CB 0.424 69.254 68.868 -0.064 0.000 0.968 119 T HN 1.012 nan 8.240 nan 0.000 0.530 120 G N 3.050 111.852 108.800 0.004 0.000 2.195 120 G HA2 -0.240 3.721 3.960 0.002 0.000 0.246 120 G HA3 -0.240 3.721 3.960 0.002 0.000 0.246 120 G C 0.101 175.037 174.900 0.059 0.000 0.984 120 G CA 0.290 45.406 45.100 0.028 0.000 0.633 120 G HN 1.016 nan 8.290 nan 0.000 0.525 121 R N -0.483 120.083 120.500 0.110 0.000 2.831 121 R HA 0.647 4.989 4.340 0.002 0.000 0.266 121 R C -0.010 176.422 176.300 0.219 0.000 1.051 121 R CA -0.521 55.655 56.100 0.127 0.000 0.943 121 R CB 0.298 30.654 30.300 0.093 0.000 1.228 121 R HN 0.226 nan 8.270 nan 0.000 0.467 122 N N -0.042 118.729 118.700 0.118 0.000 2.399 122 N HA -0.016 4.725 4.740 0.002 0.000 0.250 122 N C 0.438 175.834 175.510 -0.191 0.000 1.272 122 N CA -0.347 52.736 53.050 0.055 0.000 0.928 122 N CB 1.257 39.762 38.487 0.029 0.000 1.158 122 N HN 0.741 nan 8.380 nan 0.000 0.463 123 C N 0.521 119.513 119.300 -0.513 0.000 2.610 123 C HA 0.194 4.656 4.460 0.002 0.000 0.285 123 C C 1.941 176.750 174.990 -0.302 0.000 1.267 123 C CA 1.924 60.497 59.018 -0.741 0.000 1.716 123 C CB -1.885 25.484 27.740 -0.617 0.000 2.117 123 C HN 0.975 nan 8.230 nan 0.000 0.481 124 G N 0.889 109.580 108.800 -0.183 0.000 2.166 124 G HA2 -0.311 3.650 3.960 0.002 0.000 0.260 124 G HA3 -0.311 3.650 3.960 0.002 0.000 0.260 124 G C 0.384 175.180 174.900 -0.174 0.000 0.986 124 G CA 0.668 45.691 45.100 -0.127 0.000 0.683 124 G HN 0.974 nan 8.290 nan 0.000 0.527 125 R N 0.632 120.987 120.500 -0.242 0.000 2.484 125 R HA 0.289 4.631 4.340 0.002 0.000 0.293 125 R C 0.630 176.680 176.300 -0.418 0.000 1.023 125 R CA 0.045 55.966 56.100 -0.298 0.000 1.037 125 R CB 0.272 30.387 30.300 -0.308 0.000 0.951 125 R HN 0.300 nan 8.270 nan 0.000 0.418 126 K N 4.682 124.910 120.400 -0.288 0.000 2.276 126 K HA 0.090 4.412 4.320 0.002 0.000 0.283 126 K C -0.936 175.512 176.600 -0.254 0.000 1.044 126 K CA -0.364 55.786 56.287 -0.229 0.000 0.944 126 K CB 0.480 32.927 32.500 -0.087 0.000 1.012 126 K HN 0.330 nan 8.250 nan 0.000 0.472 127 F N 3.611 123.572 119.950 0.018 0.000 2.484 127 F HA 0.160 4.688 4.527 0.001 0.000 0.360 127 F C 1.017 176.820 175.800 0.005 0.000 1.101 127 F CA -0.020 57.993 58.000 0.022 0.000 1.251 127 F CB 0.587 39.600 39.000 0.023 0.000 1.132 127 F HN 0.214 nan 8.300 nan 0.000 0.570 128 K N 3.248 123.750 120.400 0.172 0.000 2.095 128 K HA 0.427 4.748 4.320 0.002 0.000 0.252 128 K C -0.211 176.441 176.600 0.088 0.000 0.977 128 K CA -0.910 55.431 56.287 0.092 0.000 0.900 128 K CB 1.917 34.451 32.500 0.056 0.000 1.060 128 K HN 0.505 nan 8.250 nan 0.000 0.449 129 I N 1.140 121.734 120.570 0.039 0.000 2.826 129 I HA -0.188 3.984 4.170 0.002 0.000 0.295 129 I C 1.431 177.559 176.117 0.019 0.000 1.213 129 I CA 1.689 62.997 61.300 0.014 0.000 1.436 129 I CB -0.025 37.966 38.000 -0.015 0.000 1.348 129 I HN 1.016 nan 8.210 nan 0.000 0.570 130 G N 3.849 112.652 108.800 0.006 0.000 2.217 130 G HA2 -0.218 3.743 3.960 0.002 0.000 0.246 130 G HA3 -0.218 3.743 3.960 0.002 0.000 0.246 130 G C 0.153 175.058 174.900 0.008 0.000 0.990 130 G CA -0.349 44.751 45.100 0.001 0.000 0.627 130 G HN 0.613 nan 8.290 nan 0.000 0.522 131 E N 2.171 122.396 120.200 0.042 0.000 2.343 131 E HA 0.402 4.753 4.350 0.002 0.000 0.269 131 E C -2.255 174.344 176.600 -0.002 0.000 1.047 131 E CA -1.636 54.813 56.400 0.081 0.000 0.874 131 E CB 1.381 31.211 29.700 0.215 0.000 1.033 131 E HN 0.229 nan 8.360 nan 0.000 0.409 132 P HA 0.150 nan 4.420 nan 0.000 0.279 132 P C -1.066 176.059 177.300 -0.292 0.000 1.239 132 P CA -0.286 62.684 63.100 -0.217 0.000 0.789 132 P CB 0.667 32.204 31.700 -0.271 0.000 0.933 133 L N 4.015 124.926 121.223 -0.520 0.000 2.319 133 L HA 0.392 4.734 4.340 0.002 0.000 0.281 133 L C -0.090 176.541 176.870 -0.399 0.000 1.005 133 L CA -0.592 53.907 54.840 -0.569 0.000 0.828 133 L CB 0.645 42.255 42.059 -0.749 0.000 1.227 133 L HN 0.283 nan 8.230 nan 0.000 0.415 134 Y N 2.798 123.025 120.300 -0.121 0.000 2.327 134 Y HA 0.557 5.108 4.550 0.002 0.000 0.336 134 Y C 0.439 176.354 175.900 0.025 0.000 1.035 134 Y CA -0.308 57.703 58.100 -0.149 0.000 1.165 134 Y CB 1.009 39.265 38.460 -0.340 0.000 1.181 134 Y HN 0.429 nan 8.280 nan 0.000 0.494 135 R N 2.046 122.620 120.500 0.124 0.000 2.637 135 R HA 0.599 4.940 4.340 0.002 0.000 0.291 135 R C -1.459 174.960 176.300 0.198 0.000 0.963 135 R CA -0.757 55.454 56.100 0.185 0.000 0.901 135 R CB 1.872 32.234 30.300 0.103 0.000 1.160 135 R HN 0.709 nan 8.270 nan 0.000 0.457 136 C N 2.874 122.317 119.300 0.239 0.000 2.319 136 C HA 0.256 4.717 4.460 0.002 0.000 0.323 136 C C 1.596 176.709 174.990 0.204 0.000 1.277 136 C CA -0.482 58.650 59.018 0.189 0.000 1.517 136 C CB -0.003 27.755 27.740 0.029 0.000 2.206 136 C HN 1.065 nan 8.230 nan 0.000 0.486 137 H N 2.414 121.560 119.070 0.127 0.000 2.353 137 H HA -0.095 4.462 4.556 0.002 0.000 0.300 137 H C 1.626 176.983 175.328 0.048 0.000 1.090 137 H CA 2.844 58.941 56.048 0.081 0.000 1.327 137 H CB 0.468 30.271 29.762 0.069 0.000 1.383 137 H HN 0.836 nan 8.280 nan 0.000 0.508 138 E N -0.852 119.359 120.200 0.019 0.000 2.072 138 E HA -0.081 4.271 4.350 0.002 0.000 0.190 138 E C 2.467 179.008 176.600 -0.098 0.000 0.982 138 E CA 1.336 57.666 56.400 -0.118 0.000 0.803 138 E CB -0.256 29.254 29.700 -0.316 0.000 0.755 138 E HN 0.452 nan 8.360 nan 0.000 0.453 139 C N 0.287 119.589 119.300 0.005 0.000 2.492 139 C HA 0.212 4.674 4.460 0.002 0.000 0.279 139 C C 1.589 176.818 174.990 0.398 0.000 1.335 139 C CA 0.153 59.317 59.018 0.244 0.000 1.734 139 C CB -0.996 26.979 27.740 0.392 0.000 2.027 139 C HN 0.402 nan 8.230 nan 0.000 0.496 140 G N -0.502 108.483 108.800 0.308 0.000 2.313 140 G HA2 0.204 4.166 3.960 0.002 0.000 0.250 140 G HA3 0.204 4.166 3.960 0.002 0.000 0.250 140 G C 0.774 175.591 174.900 -0.139 0.000 1.281 140 G CA -0.195 44.878 45.100 -0.045 0.000 0.917 140 G HN 0.538 nan 8.290 nan 0.000 0.501 141 C N 1.698 120.858 119.300 -0.232 0.000 2.422 141 C HA 0.074 4.535 4.460 0.002 0.000 0.279 141 C C 1.227 176.126 174.990 -0.152 0.000 1.305 141 C CA 1.198 60.118 59.018 -0.163 0.000 1.757 141 C CB -1.178 26.459 27.740 -0.172 0.000 1.962 141 C HN 0.921 nan 8.230 nan 0.000 0.499 142 D N -1.541 118.751 120.400 -0.179 0.000 2.626 142 D HA 0.269 4.910 4.640 0.002 0.000 0.278 142 D C -0.204 176.025 176.300 -0.117 0.000 1.211 142 D CA -0.360 53.563 54.000 -0.129 0.000 0.903 142 D CB 0.187 40.924 40.800 -0.104 0.000 1.408 142 D HN 0.053 nan 8.370 nan 0.000 0.454 143 D N -1.445 118.914 120.400 -0.068 0.000 2.363 143 D HA -0.086 4.556 4.640 0.002 0.000 0.226 143 D C 1.337 177.615 176.300 -0.037 0.000 1.020 143 D CA 0.881 54.862 54.000 -0.033 0.000 0.892 143 D CB -0.652 40.148 40.800 -0.000 0.000 0.900 143 D HN 0.459 nan 8.370 nan 0.000 0.531 144 T N -2.944 111.571 114.554 -0.064 0.000 3.065 144 T HA 0.085 4.436 4.350 0.002 0.000 0.252 144 T C 0.870 175.530 174.700 -0.067 0.000 1.099 144 T CA -0.373 61.696 62.100 -0.052 0.000 1.063 144 T CB -0.838 68.001 68.868 -0.048 0.000 0.948 144 T HN 0.109 nan 8.240 nan 0.000 0.506 145 C N 3.629 122.838 119.300 -0.152 0.000 2.566 145 C HA 0.699 5.161 4.460 0.002 0.000 0.393 145 C C 0.599 175.588 174.990 -0.001 0.000 1.309 145 C CA -1.119 57.725 59.018 -0.290 0.000 1.801 145 C CB -0.978 26.290 27.740 -0.787 0.000 2.493 145 C HN 0.592 nan 8.230 nan 0.000 0.575 146 V N 3.062 123.115 119.914 0.232 0.000 3.114 146 V HA 0.818 4.939 4.120 0.002 0.000 0.308 146 V C -0.993 175.486 176.094 0.643 0.000 1.168 146 V CA -0.850 61.710 62.300 0.433 0.000 1.015 146 V CB 1.785 33.759 31.823 0.252 0.000 1.050 146 V HN 0.684 nan 8.190 nan 0.000 0.433 147 L N 2.355 123.935 121.223 0.594 0.000 2.370 147 L HA 0.756 5.097 4.340 0.002 0.000 0.266 147 L C 0.248 177.487 176.870 0.615 0.000 1.002 147 L CA -0.543 54.620 54.840 0.538 0.000 0.818 147 L CB 2.063 44.369 42.059 0.412 0.000 1.325 147 L HN 1.154 nan 8.230 nan 0.000 0.418 148 C N 0.157 119.762 119.300 0.509 0.000 2.403 148 C HA 0.393 4.854 4.460 0.002 0.000 0.361 148 C C 1.792 176.989 174.990 0.346 0.000 1.274 148 C CA -0.633 58.699 59.018 0.522 0.000 2.433 148 C CB 0.662 28.567 27.740 0.274 0.000 2.323 148 C HN 0.885 nan 8.230 nan 0.000 0.614 149 I N 0.891 121.621 120.570 0.268 0.000 2.335 149 I HA -0.122 4.050 4.170 0.002 0.000 0.251 149 I C 2.243 178.331 176.117 -0.048 0.000 1.129 149 I CA 1.782 63.107 61.300 0.042 0.000 1.402 149 I CB -0.825 37.163 38.000 -0.020 0.000 1.069 149 I HN 0.824 nan 8.210 nan 0.000 0.424 150 H N -1.939 117.224 119.070 0.155 0.000 2.529 150 H HA 0.029 4.585 4.556 0.001 0.000 0.277 150 H C 2.047 177.463 175.328 0.146 0.000 0.999 150 H CA 1.318 57.459 56.048 0.155 0.000 1.256 150 H CB -0.126 29.737 29.762 0.167 0.000 1.402 150 H HN 0.361 nan 8.280 nan 0.000 0.566 151 C N -0.940 118.502 119.300 0.236 0.000 2.628 151 C HA 0.152 4.613 4.460 0.002 0.000 0.393 151 C C 0.873 175.928 174.990 0.108 0.000 1.328 151 C CA -0.792 58.341 59.018 0.193 0.000 2.079 151 C CB -0.710 27.167 27.740 0.229 0.000 2.663 151 C HN 0.451 nan 8.230 nan 0.000 0.557 152 F N 3.848 123.752 119.950 -0.077 0.000 2.569 152 F HA 0.167 4.696 4.527 0.003 0.000 0.395 152 F C 0.230 175.960 175.800 -0.118 0.000 1.028 152 F CA 0.522 58.416 58.000 -0.177 0.000 1.158 152 F CB 0.077 38.740 39.000 -0.562 0.000 1.023 152 F HN 0.195 nan 8.300 nan 0.000 0.547 153 N N 8.817 127.159 118.700 -0.598 0.000 2.558 153 N HA 0.332 5.073 4.740 0.002 0.000 0.242 153 N C -2.019 173.129 175.510 -0.604 0.000 0.979 153 N CA -2.510 50.266 53.050 -0.458 0.000 0.931 153 N CB 1.447 39.780 38.487 -0.256 0.000 1.122 153 N HN 0.213 nan 8.380 nan 0.000 0.508 154 P HA -0.226 nan 4.420 nan 0.000 0.218 154 P C 0.758 177.923 177.300 -0.225 0.000 1.154 154 P CA 1.710 64.658 63.100 -0.254 0.000 0.872 154 P CB 0.363 32.032 31.700 -0.051 0.000 0.790 155 K N -0.894 119.363 120.400 -0.239 0.000 2.152 155 K HA -0.161 4.160 4.320 0.002 0.000 0.206 155 K C 1.451 177.869 176.600 -0.304 0.000 1.048 155 K CA 1.370 57.518 56.287 -0.232 0.000 0.933 155 K CB -0.560 31.807 32.500 -0.222 0.000 0.721 155 K HN 0.226 nan 8.250 nan 0.000 0.447 156 D N -0.135 119.988 120.400 -0.462 0.000 2.312 156 D HA -0.071 4.571 4.640 0.002 0.000 0.211 156 D C 0.779 176.678 176.300 -0.668 0.000 0.964 156 D CA 1.039 54.661 54.000 -0.631 0.000 0.877 156 D CB 0.151 40.379 40.800 -0.953 0.000 0.924 156 D HN 0.367 nan 8.370 nan 0.000 0.515 157 H N -0.612 118.401 119.070 -0.096 0.000 2.637 157 H HA 0.198 4.756 4.556 0.002 0.000 0.245 157 H C 1.653 176.908 175.328 -0.122 0.000 1.190 157 H CA -0.070 56.006 56.048 0.046 0.000 0.934 157 H CB 0.359 30.222 29.762 0.169 0.000 1.950 157 H HN -0.089 nan 8.280 nan 0.000 0.614 158 V N 0.992 120.792 119.914 -0.191 0.000 2.261 158 V HA -0.242 3.879 4.120 0.002 0.000 0.246 158 V C 1.522 177.535 176.094 -0.135 0.000 1.047 158 V CA 1.667 63.889 62.300 -0.131 0.000 1.015 158 V CB -0.138 31.599 31.823 -0.143 0.000 0.642 158 V HN 0.455 nan 8.190 nan 0.000 0.446 159 N N -0.973 117.567 118.700 -0.266 0.000 2.313 159 N HA 0.084 4.825 4.740 0.002 0.000 0.207 159 N C 0.186 175.684 175.510 -0.021 0.000 1.141 159 N CA 0.145 53.105 53.050 -0.149 0.000 0.830 159 N CB -0.211 38.205 38.487 -0.117 0.000 1.008 159 N HN 0.675 nan 8.380 nan 0.000 0.481 160 H N -0.804 118.306 119.070 0.068 0.000 2.533 160 H HA 0.287 4.844 4.556 0.002 0.000 0.343 160 H C -0.422 174.936 175.328 0.049 0.000 1.160 160 H CA -0.763 55.371 56.048 0.143 0.000 1.218 160 H CB 0.935 30.857 29.762 0.265 0.000 1.566 160 H HN 0.082 nan 8.280 nan 0.000 0.522 161 H N 1.117 120.364 119.070 0.295 0.000 2.911 161 H HA 0.243 4.801 4.556 0.002 0.000 0.273 161 H C -0.672 174.773 175.328 0.194 0.000 1.157 161 H CA -0.233 55.930 56.048 0.190 0.000 1.402 161 H CB 0.065 29.897 29.762 0.117 0.000 1.463 161 H HN 0.123 nan 8.280 nan 0.000 0.475 162 V N 3.400 123.455 119.914 0.235 0.000 2.715 162 V HA 0.462 4.584 4.120 0.002 0.000 0.310 162 V C -0.111 176.051 176.094 0.114 0.000 1.054 162 V CA -0.764 61.656 62.300 0.200 0.000 0.928 162 V CB 1.737 33.719 31.823 0.265 0.000 1.007 162 V HN 1.048 nan 8.190 nan 0.000 0.437 163 C N 1.238 120.572 119.300 0.057 0.000 2.888 163 C HA 0.896 5.357 4.460 0.002 0.000 0.308 163 C C -0.004 174.892 174.990 -0.156 0.000 1.213 163 C CA -0.566 58.433 59.018 -0.031 0.000 1.461 163 C CB 0.995 28.728 27.740 -0.010 0.000 1.934 163 C HN 0.972 nan 8.230 nan 0.000 0.474 164 T N -0.222 114.177 114.554 -0.257 0.000 2.795 164 T HA 0.589 4.940 4.350 0.002 0.000 0.282 164 T C -0.726 173.801 174.700 -0.289 0.000 0.980 164 T CA 0.048 61.884 62.100 -0.441 0.000 1.012 164 T CB 1.296 69.813 68.868 -0.585 0.000 0.936 164 T HN 0.869 nan 8.240 nan 0.000 0.457 165 D N 1.508 121.731 120.400 -0.295 0.000 2.384 165 D HA 0.484 5.125 4.640 0.002 0.000 0.250 165 D C -0.511 175.642 176.300 -0.244 0.000 1.029 165 D CA -0.898 52.970 54.000 -0.219 0.000 0.990 165 D CB 1.385 42.074 40.800 -0.186 0.000 1.175 165 D HN 0.428 nan 8.370 nan 0.000 0.532 166 I N 1.462 121.929 120.570 -0.172 0.000 2.433 166 I HA 0.125 4.297 4.170 0.002 0.000 0.292 166 I C 0.319 176.363 176.117 -0.123 0.000 1.001 166 I CA -0.738 60.474 61.300 -0.146 0.000 1.119 166 I CB 1.132 39.075 38.000 -0.095 0.000 1.289 166 I HN 0.386 nan 8.210 nan 0.000 0.438 167 C N 7.401 126.628 119.300 -0.122 0.000 2.633 167 C HA 0.438 4.899 4.460 0.002 0.000 0.415 167 C C 1.066 176.034 174.990 -0.038 0.000 1.393 167 C CA 0.263 59.236 59.018 -0.075 0.000 1.700 167 C CB -1.240 26.501 27.740 0.001 0.000 2.541 167 C HN 0.996 nan 8.230 nan 0.000 0.603 168 T N 1.432 115.966 114.554 -0.034 0.000 2.773 168 T HA 0.343 4.695 4.350 0.002 0.000 0.278 168 T C 0.912 175.545 174.700 -0.111 0.000 1.011 168 T CA -0.059 62.011 62.100 -0.050 0.000 1.014 168 T CB 1.062 69.929 68.868 -0.002 0.000 1.293 168 T HN 0.760 nan 8.240 nan 0.000 0.554 169 E N -0.160 119.885 120.200 -0.257 0.000 2.097 169 E HA -0.176 4.176 4.350 0.002 0.000 0.196 169 E C 1.020 177.341 176.600 -0.465 0.000 1.000 169 E CA 1.714 57.837 56.400 -0.462 0.000 0.804 169 E CB -0.330 28.897 29.700 -0.789 0.000 0.740 169 E HN 0.729 nan 8.360 nan 0.000 0.454 170 F N -0.132 119.815 119.950 -0.005 0.000 2.714 170 F HA 0.177 4.707 4.527 0.004 0.000 0.294 170 F C 0.680 176.473 175.800 -0.013 0.000 1.120 170 F CA 0.067 58.062 58.000 -0.008 0.000 1.398 170 F CB 0.771 39.764 39.000 -0.012 0.000 1.120 170 F HN -0.205 nan 8.300 nan 0.000 0.589 171 T N 1.508 116.123 114.554 0.102 0.000 3.042 171 T HA 0.401 4.752 4.350 0.002 0.000 0.356 171 T C -0.117 174.586 174.700 0.006 0.000 1.233 171 T CA -0.493 61.631 62.100 0.040 0.000 1.038 171 T CB 0.498 69.370 68.868 0.007 0.000 1.089 171 T HN 0.143 nan 8.240 nan 0.000 0.531 172 S N 1.691 117.411 115.700 0.034 0.000 2.704 172 S HA 1.044 5.515 4.470 0.002 0.000 0.296 172 S C 0.007 174.686 174.600 0.131 0.000 1.138 172 S CA -0.447 57.799 58.200 0.077 0.000 0.875 172 S CB 2.381 65.618 63.200 0.061 0.000 1.151 172 S HN 0.969 nan 8.310 nan 0.000 0.500 173 G N -0.318 108.630 108.800 0.246 0.000 2.352 173 G HA2 0.404 4.366 3.960 0.002 0.000 0.283 173 G HA3 0.404 4.366 3.960 0.002 0.000 0.283 173 G C -1.703 173.401 174.900 0.338 0.000 1.308 173 G CA -0.327 44.939 45.100 0.277 0.000 0.892 173 G HN 1.733 nan 8.290 nan 0.000 0.504 174 I N -2.641 118.078 120.570 0.247 0.000 2.865 174 I HA 0.732 4.903 4.170 0.002 0.000 0.302 174 I C 0.218 176.404 176.117 0.116 0.000 1.140 174 I CA -1.252 60.060 61.300 0.020 0.000 1.021 174 I CB 1.911 39.896 38.000 -0.024 0.000 1.233 174 I HN 0.835 nan 8.210 nan 0.000 0.427 175 C N 4.050 123.296 119.300 -0.090 0.000 2.632 175 C HA 0.232 4.694 4.460 0.002 0.000 0.415 175 C C 1.073 176.155 174.990 0.154 0.000 1.332 175 C CA 0.094 59.178 59.018 0.109 0.000 1.874 175 C CB -0.517 27.213 27.740 -0.017 0.000 2.596 175 C HN 0.896 nan 8.230 nan 0.000 0.590 176 D N 3.183 123.775 120.400 0.320 0.000 2.340 176 D HA 0.060 4.702 4.640 0.002 0.000 0.217 176 D C 0.786 177.399 176.300 0.522 0.000 1.081 176 D CA 0.156 54.366 54.000 0.349 0.000 0.842 176 D CB -0.084 40.876 40.800 0.268 0.000 0.934 176 D HN 0.705 nan 8.370 nan 0.000 0.511 177 C N 0.832 120.355 119.300 0.373 0.000 2.590 177 C HA 0.321 4.782 4.460 0.002 0.000 0.411 177 C C 1.929 177.090 174.990 0.286 0.000 1.420 177 C CA 1.366 60.551 59.018 0.279 0.000 1.643 177 C CB -1.267 26.604 27.740 0.218 0.000 2.528 177 C HN 0.739 nan 8.230 nan 0.000 0.606 178 G N 4.858 113.829 108.800 0.285 0.000 2.159 178 G HA2 -0.207 3.754 3.960 0.002 0.000 0.256 178 G HA3 -0.207 3.754 3.960 0.002 0.000 0.256 178 G C -0.159 174.862 174.900 0.202 0.000 0.977 178 G CA 0.521 45.768 45.100 0.246 0.000 0.652 178 G HN 0.975 nan 8.290 nan 0.000 0.531 179 D N 1.230 121.779 120.400 0.248 0.000 2.456 179 D HA 0.347 4.989 4.640 0.002 0.000 0.219 179 D C 1.637 178.057 176.300 0.201 0.000 1.126 179 D CA -0.247 53.856 54.000 0.172 0.000 0.890 179 D CB 0.177 41.049 40.800 0.120 0.000 1.025 179 D HN 0.582 nan 8.370 nan 0.000 0.511 180 E N 2.132 122.419 120.200 0.145 0.000 2.515 180 E HA -0.108 4.244 4.350 0.002 0.000 0.201 180 E C 0.596 177.249 176.600 0.089 0.000 1.071 180 E CA 0.499 56.983 56.400 0.141 0.000 0.880 180 E CB 0.189 29.942 29.700 0.089 0.000 0.828 180 E HN 0.581 nan 8.360 nan 0.000 0.540 181 E N 0.293 120.514 120.200 0.036 0.000 2.479 181 E HA 0.110 4.462 4.350 0.002 0.000 0.193 181 E C 1.462 177.996 176.600 -0.111 0.000 1.049 181 E CA 0.224 56.612 56.400 -0.020 0.000 0.870 181 E CB 0.405 30.090 29.700 -0.025 0.000 0.944 181 E HN 0.308 nan 8.360 nan 0.000 0.492 182 A N 0.130 122.827 122.820 -0.205 0.000 2.195 182 A HA 0.076 4.398 4.320 0.002 0.000 0.210 182 A C -0.221 176.798 177.584 -0.941 0.000 1.165 182 A CA -0.054 51.612 52.037 -0.618 0.000 0.806 182 A CB 0.043 18.570 19.000 -0.788 0.000 0.847 182 A HN 0.157 nan 8.150 nan 0.000 0.482 183 W N -1.098 120.217 121.300 0.024 0.000 2.883 183 W HA 0.456 5.117 4.660 0.002 0.000 0.335 183 W C 0.296 176.821 176.519 0.011 0.000 1.083 183 W CA -0.971 56.390 57.345 0.026 0.000 1.233 183 W CB 0.946 30.434 29.460 0.046 0.000 1.412 183 W HN -0.072 nan 8.180 nan 0.000 0.490 184 N N 0.640 119.477 118.700 0.228 0.000 2.309 184 N HA -0.060 4.681 4.740 0.002 0.000 0.182 184 N C 0.003 175.588 175.510 0.124 0.000 1.018 184 N CA 0.855 53.978 53.050 0.122 0.000 0.876 184 N CB 0.127 38.659 38.487 0.076 0.000 0.972 184 N HN 0.202 nan 8.380 nan 0.000 0.434 185 S N 0.478 116.275 115.700 0.161 0.000 2.570 185 S HA 0.459 4.930 4.470 0.002 0.000 0.286 185 S C -2.716 171.930 174.600 0.076 0.000 1.099 185 S CA -1.209 57.055 58.200 0.106 0.000 0.913 185 S CB 2.563 65.824 63.200 0.102 0.000 1.085 185 S HN -0.013 nan 8.310 nan 0.000 0.480 186 P HA 0.150 nan 4.420 nan 0.000 0.262 186 P C -0.862 176.277 177.300 -0.267 0.000 1.199 186 P CA 0.066 63.098 63.100 -0.113 0.000 0.763 186 P CB 0.152 31.768 31.700 -0.140 0.000 0.790 187 L N 4.241 125.277 121.223 -0.311 0.000 2.439 187 L HA 0.303 4.645 4.340 0.002 0.000 0.259 187 L C 0.493 177.031 176.870 -0.554 0.000 1.129 187 L CA -0.683 53.932 54.840 -0.376 0.000 0.803 187 L CB 0.297 42.114 42.059 -0.403 0.000 1.161 187 L HN 0.460 nan 8.230 nan 0.000 0.462 188 H N -0.369 118.593 119.070 -0.179 0.000 2.866 188 H HA 0.179 4.736 4.556 0.002 0.000 0.287 188 H C -0.414 174.830 175.328 -0.140 0.000 1.106 188 H CA -0.589 55.376 56.048 -0.140 0.000 1.396 188 H CB 1.098 30.778 29.762 -0.136 0.000 1.469 188 H HN 0.577 nan 8.280 nan 0.000 0.500 189 C N 3.557 122.830 119.300 -0.045 0.000 2.502 189 C HA -0.081 4.380 4.460 0.002 0.000 0.404 189 C C 2.302 177.282 174.990 -0.017 0.000 1.409 189 C CA 0.271 59.273 59.018 -0.027 0.000 1.648 189 C CB -0.246 27.458 27.740 -0.061 0.000 2.571 189 C HN 1.040 nan 8.230 nan 0.000 0.601 190 K N 3.644 124.044 120.400 -0.001 0.000 2.103 190 K HA -0.151 4.170 4.320 0.002 0.000 0.207 190 K C 2.001 178.608 176.600 0.012 0.000 1.048 190 K CA 1.914 58.199 56.287 -0.003 0.000 0.930 190 K CB -0.286 32.225 32.500 0.018 0.000 0.716 190 K HN 0.892 nan 8.250 nan 0.000 0.444 191 A N 1.327 124.169 122.820 0.037 0.000 2.070 191 A HA -0.109 4.212 4.320 0.002 0.000 0.220 191 A C 1.469 179.044 177.584 -0.014 0.000 1.159 191 A CA 1.184 53.239 52.037 0.031 0.000 0.656 191 A CB -0.206 18.836 19.000 0.070 0.000 0.800 191 A HN 0.336 nan 8.150 nan 0.000 0.453 192 E N 0.836 121.014 120.200 -0.036 0.000 2.516 192 E HA -0.034 4.317 4.350 0.002 0.000 0.199 192 E C -0.320 176.261 176.600 -0.030 0.000 1.069 192 E CA 0.246 56.620 56.400 -0.044 0.000 0.876 192 E CB -0.107 29.561 29.700 -0.053 0.000 0.843 192 E HN 0.722 nan 8.360 nan 0.000 0.530 193 E N 1.661 121.846 120.200 -0.026 0.000 2.130 193 E HA 0.122 4.473 4.350 0.002 0.000 0.284 193 E C 0.040 176.626 176.600 -0.023 0.000 1.018 193 E CA -0.201 56.182 56.400 -0.028 0.000 0.817 193 E CB 0.873 30.555 29.700 -0.030 0.000 1.078 193 E HN 0.123 nan 8.360 nan 0.000 0.396 194 Q N 0.000 119.785 119.800 -0.024 0.000 2.315 194 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 194 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 194 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481