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 3nil_1_A DATA FIRST_RESID 113 DATA SEQUENCE GSVHKHTGRN CGRKFKIGEP LYRCHECGCD DTCVLCIHCF NPKDHVNHHV DATA SEQUENCE CTDICTEFTS GICDCGDEEA WNSPLHCKAE E 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 3.962 3.960 0.003 0.000 0.244 113 G C 0.000 174.878 174.900 -0.036 0.000 0.946 113 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 114 S N -1.115 114.551 115.700 -0.055 0.000 2.672 114 S HA 0.688 5.160 4.470 0.003 0.000 0.291 114 S C -1.361 173.181 174.600 -0.097 0.000 1.145 114 S CA -0.449 57.718 58.200 -0.054 0.000 1.013 114 S CB 1.354 64.532 63.200 -0.036 0.000 1.017 114 S HN 1.857 nan 8.310 nan 0.000 0.487 115 V N 6.142 126.013 119.914 -0.071 0.000 2.668 115 V HA 0.481 4.603 4.120 0.003 0.000 0.304 115 V C -0.607 175.534 176.094 0.078 0.000 1.071 115 V CA -0.664 61.584 62.300 -0.086 0.000 0.894 115 V CB 1.673 33.377 31.823 -0.197 0.000 1.008 115 V HN 1.076 nan 8.190 nan 0.000 0.425 116 H N 5.757 124.841 119.070 0.024 0.000 2.886 116 H HA 0.308 4.866 4.556 0.003 0.000 0.329 116 H C 0.112 175.490 175.328 0.084 0.000 1.044 116 H CA -0.255 55.825 56.048 0.054 0.000 1.456 116 H CB 0.708 30.513 29.762 0.073 0.000 1.464 116 H HN 0.665 nan 8.280 nan 0.000 0.573 117 K N 3.196 123.621 120.400 0.041 0.000 2.237 117 K HA 0.022 4.344 4.320 0.003 0.000 0.270 117 K C -0.040 176.391 176.600 -0.282 0.000 1.015 117 K CA -0.371 55.849 56.287 -0.112 0.000 0.949 117 K CB 0.547 33.003 32.500 -0.073 0.000 0.976 117 K HN 0.737 nan 8.250 nan 0.000 0.472 118 H N -1.842 117.113 119.070 -0.191 0.000 2.528 118 H HA 0.200 4.757 4.556 0.003 0.000 0.256 118 H C -0.838 174.432 175.328 -0.096 0.000 1.204 118 H CA -0.710 55.228 56.048 -0.184 0.000 0.955 118 H CB -0.244 29.437 29.762 -0.135 0.000 1.817 118 H HN 0.250 nan 8.280 nan 0.000 0.579 119 T N 0.983 115.425 114.554 -0.185 0.000 2.871 119 T HA 0.307 4.659 4.350 0.003 0.000 0.296 119 T C 1.499 176.172 174.700 -0.045 0.000 0.998 119 T CA 1.101 63.117 62.100 -0.140 0.000 1.162 119 T CB 0.460 69.270 68.868 -0.097 0.000 0.947 119 T HN 0.984 nan 8.240 nan 0.000 0.536 120 G N 2.886 111.671 108.800 -0.024 0.000 2.159 120 G HA2 -0.248 3.714 3.960 0.003 0.000 0.256 120 G HA3 -0.248 3.714 3.960 0.003 0.000 0.256 120 G C 0.084 175.010 174.900 0.042 0.000 0.977 120 G CA 0.385 45.491 45.100 0.010 0.000 0.652 120 G HN 1.049 nan 8.290 nan 0.000 0.531 121 R N -1.159 119.396 120.500 0.091 0.000 2.781 121 R HA 0.619 4.961 4.340 0.003 0.000 0.268 121 R C -0.135 176.287 176.300 0.203 0.000 1.047 121 R CA -0.559 55.607 56.100 0.110 0.000 0.925 121 R CB 0.117 30.459 30.300 0.070 0.000 1.246 121 R HN 0.233 nan 8.270 nan 0.000 0.456 122 N N -0.072 118.678 118.700 0.084 0.000 2.445 122 N HA 0.023 4.765 4.740 0.003 0.000 0.264 122 N C 0.408 175.731 175.510 -0.312 0.000 1.227 122 N CA -0.335 52.707 53.050 -0.014 0.000 0.963 122 N CB 1.471 39.952 38.487 -0.011 0.000 1.188 122 N HN 0.733 nan 8.380 nan 0.000 0.491 123 C N 0.607 119.499 119.300 -0.679 0.000 2.541 123 C HA 0.195 4.657 4.460 0.003 0.000 0.282 123 C C 1.964 176.753 174.990 -0.335 0.000 1.263 123 C CA 1.920 60.444 59.018 -0.823 0.000 1.709 123 C CB -1.889 25.421 27.740 -0.717 0.000 2.097 123 C HN 0.970 nan 8.230 nan 0.000 0.480 124 G N 0.789 109.457 108.800 -0.221 0.000 2.166 124 G HA2 -0.322 3.640 3.960 0.003 0.000 0.260 124 G HA3 -0.322 3.640 3.960 0.003 0.000 0.260 124 G C 0.395 175.191 174.900 -0.174 0.000 0.986 124 G CA 0.694 45.708 45.100 -0.143 0.000 0.683 124 G HN 0.948 nan 8.290 nan 0.000 0.527 125 R N 0.628 120.973 120.500 -0.259 0.000 2.484 125 R HA 0.280 4.622 4.340 0.003 0.000 0.293 125 R C 0.752 176.822 176.300 -0.383 0.000 1.023 125 R CA 0.076 55.992 56.100 -0.307 0.000 1.037 125 R CB 0.241 30.296 30.300 -0.408 0.000 0.951 125 R HN 0.298 nan 8.270 nan 0.000 0.418 126 K N 4.808 125.065 120.400 -0.237 0.000 2.349 126 K HA 0.054 4.376 4.320 0.003 0.000 0.288 126 K C -0.831 175.657 176.600 -0.186 0.000 1.058 126 K CA -0.269 55.923 56.287 -0.158 0.000 0.953 126 K CB 0.396 32.867 32.500 -0.049 0.000 0.997 126 K HN 0.314 nan 8.250 nan 0.000 0.477 127 F N 3.526 123.458 119.950 -0.030 0.000 2.602 127 F HA 0.022 4.551 4.527 0.003 0.000 0.367 127 F C 0.938 176.723 175.800 -0.026 0.000 1.126 127 F CA 0.410 58.393 58.000 -0.028 0.000 1.321 127 F CB 0.460 39.449 39.000 -0.017 0.000 1.094 127 F HN 0.322 nan 8.300 nan 0.000 0.594 128 K N 3.303 123.794 120.400 0.152 0.000 2.118 128 K HA 0.432 4.754 4.320 0.003 0.000 0.254 128 K C -0.537 176.111 176.600 0.080 0.000 0.961 128 K CA -1.102 55.235 56.287 0.082 0.000 0.876 128 K CB 1.391 33.922 32.500 0.052 0.000 1.077 128 K HN 0.297 nan 8.250 nan 0.000 0.440 129 I N 2.265 122.858 120.570 0.038 0.000 2.828 129 I HA -0.147 4.025 4.170 0.003 0.000 0.292 129 I C 1.441 177.574 176.117 0.027 0.000 1.206 129 I CA 1.491 62.801 61.300 0.017 0.000 1.420 129 I CB -0.882 37.114 38.000 -0.005 0.000 1.368 129 I HN 1.127 nan 8.210 nan 0.000 0.556 130 G N 5.484 114.295 108.800 0.019 0.000 2.279 130 G HA2 -0.202 3.760 3.960 0.003 0.000 0.223 130 G HA3 -0.202 3.760 3.960 0.003 0.000 0.223 130 G C 0.270 175.184 174.900 0.024 0.000 1.015 130 G CA -0.338 44.772 45.100 0.017 0.000 0.621 130 G HN 0.587 nan 8.290 nan 0.000 0.506 131 E N 2.662 122.898 120.200 0.060 0.000 2.383 131 E HA 0.391 4.743 4.350 0.003 0.000 0.264 131 E C -2.211 174.408 176.600 0.031 0.000 1.050 131 E CA -1.287 55.174 56.400 0.103 0.000 0.896 131 E CB 1.078 30.906 29.700 0.214 0.000 0.982 131 E HN 0.272 nan 8.360 nan 0.000 0.424 132 P HA 0.147 nan 4.420 nan 0.000 0.284 132 P C -1.084 176.088 177.300 -0.214 0.000 1.253 132 P CA -0.331 62.648 63.100 -0.202 0.000 0.800 132 P CB 0.663 32.148 31.700 -0.359 0.000 0.961 133 L N 4.112 125.063 121.223 -0.452 0.000 2.277 133 L HA 0.363 4.705 4.340 0.003 0.000 0.284 133 L C 0.041 176.737 176.870 -0.290 0.000 1.028 133 L CA -0.544 54.007 54.840 -0.481 0.000 0.835 133 L CB 0.065 41.672 42.059 -0.754 0.000 1.215 133 L HN 0.279 nan 8.230 nan 0.000 0.425 134 Y N 2.822 123.072 120.300 -0.084 0.000 2.335 134 Y HA 0.500 5.050 4.550 0.000 0.000 0.331 134 Y C 0.602 176.521 175.900 0.032 0.000 1.094 134 Y CA -0.198 57.814 58.100 -0.146 0.000 1.253 134 Y CB 0.777 39.007 38.460 -0.384 0.000 1.203 134 Y HN 0.448 nan 8.280 nan 0.000 0.508 135 R N 1.923 122.510 120.500 0.145 0.000 2.711 135 R HA 0.643 4.985 4.340 0.003 0.000 0.284 135 R C -1.508 174.929 176.300 0.228 0.000 0.968 135 R CA -0.809 55.416 56.100 0.209 0.000 0.924 135 R CB 1.933 32.304 30.300 0.118 0.000 1.162 135 R HN 0.711 nan 8.270 nan 0.000 0.465 136 C N 2.584 122.060 119.300 0.295 0.000 2.346 136 C HA 0.264 4.725 4.460 0.003 0.000 0.326 136 C C 1.578 176.732 174.990 0.273 0.000 1.224 136 C CA -0.490 58.696 59.018 0.280 0.000 1.408 136 C CB -0.038 27.842 27.740 0.232 0.000 2.089 136 C HN 1.088 nan 8.230 nan 0.000 0.456 137 H N 2.511 121.683 119.070 0.170 0.000 2.353 137 H HA -0.120 4.438 4.556 0.003 0.000 0.298 137 H C 1.581 176.949 175.328 0.066 0.000 1.103 137 H CA 2.937 59.046 56.048 0.102 0.000 1.293 137 H CB 0.496 30.306 29.762 0.081 0.000 1.372 137 H HN 0.842 nan 8.280 nan 0.000 0.501 138 E N -1.046 119.166 120.200 0.020 0.000 2.060 138 E HA -0.022 4.330 4.350 0.003 0.000 0.189 138 E C 2.458 179.007 176.600 -0.085 0.000 0.974 138 E CA 1.181 57.484 56.400 -0.161 0.000 0.808 138 E CB -0.181 29.253 29.700 -0.443 0.000 0.768 138 E HN 0.450 nan 8.360 nan 0.000 0.453 139 C N 0.610 119.964 119.300 0.089 0.000 2.467 139 C HA 0.203 4.665 4.460 0.003 0.000 0.279 139 C C 1.567 176.814 174.990 0.428 0.000 1.347 139 C CA 0.117 59.320 59.018 0.309 0.000 1.748 139 C CB -1.085 26.959 27.740 0.506 0.000 1.977 139 C HN 0.364 nan 8.230 nan 0.000 0.501 140 G N -0.603 108.397 108.800 0.333 0.000 2.378 140 G HA2 0.235 4.197 3.960 0.003 0.000 0.255 140 G HA3 0.235 4.197 3.960 0.003 0.000 0.255 140 G C 0.946 175.777 174.900 -0.115 0.000 1.270 140 G CA 0.097 45.215 45.100 0.030 0.000 0.876 140 G HN 0.505 nan 8.290 nan 0.000 0.521 141 C N 2.363 121.514 119.300 -0.248 0.000 2.385 141 C HA -0.013 4.449 4.460 0.003 0.000 0.275 141 C C 1.080 175.975 174.990 -0.157 0.000 1.207 141 C CA 1.804 60.708 59.018 -0.189 0.000 1.760 141 C CB -1.113 26.485 27.740 -0.237 0.000 2.051 141 C HN 0.926 nan 8.230 nan 0.000 0.467 142 D N -2.570 117.722 120.400 -0.181 0.000 2.838 142 D HA 0.221 4.863 4.640 0.003 0.000 0.334 142 D C -0.157 176.082 176.300 -0.101 0.000 1.315 142 D CA -0.272 53.657 54.000 -0.120 0.000 0.917 142 D CB -0.073 40.669 40.800 -0.097 0.000 1.435 142 D HN -0.065 nan 8.370 nan 0.000 0.517 143 D N -1.643 118.723 120.400 -0.056 0.000 2.378 143 D HA -0.044 4.598 4.640 0.003 0.000 0.227 143 D C 1.411 177.689 176.300 -0.037 0.000 1.012 143 D CA 1.593 55.577 54.000 -0.026 0.000 0.905 143 D CB 0.016 40.812 40.800 -0.007 0.000 0.895 143 D HN 0.441 nan 8.370 nan 0.000 0.532 144 T N -3.094 111.422 114.554 -0.063 0.000 3.081 144 T HA 0.081 4.433 4.350 0.003 0.000 0.250 144 T C 0.883 175.543 174.700 -0.066 0.000 1.100 144 T CA -0.317 61.750 62.100 -0.055 0.000 1.038 144 T CB -0.661 68.174 68.868 -0.054 0.000 0.962 144 T HN 0.016 nan 8.240 nan 0.000 0.516 145 C N 3.765 122.985 119.300 -0.133 0.000 2.464 145 C HA 0.729 5.191 4.460 0.003 0.000 0.370 145 C C 0.630 175.635 174.990 0.025 0.000 1.267 145 C CA -1.268 57.604 59.018 -0.244 0.000 1.781 145 C CB -1.007 26.308 27.740 -0.710 0.000 2.431 145 C HN 0.573 nan 8.230 nan 0.000 0.556 146 V N 3.024 123.073 119.914 0.226 0.000 3.074 146 V HA 0.820 4.942 4.120 0.003 0.000 0.314 146 V C -0.839 175.627 176.094 0.620 0.000 1.117 146 V CA -0.882 61.664 62.300 0.409 0.000 1.014 146 V CB 1.847 33.808 31.823 0.230 0.000 1.057 146 V HN 0.674 nan 8.190 nan 0.000 0.438 147 L N 2.221 123.799 121.223 0.591 0.000 2.401 147 L HA 0.689 5.031 4.340 0.003 0.000 0.266 147 L C 0.164 177.396 176.870 0.603 0.000 0.991 147 L CA -0.532 54.618 54.840 0.516 0.000 0.818 147 L CB 2.039 44.334 42.059 0.392 0.000 1.321 147 L HN 1.161 nan 8.230 nan 0.000 0.413 148 C N 0.711 120.252 119.300 0.402 0.000 2.403 148 C HA 0.391 4.853 4.460 0.003 0.000 0.361 148 C C 1.769 176.959 174.990 0.334 0.000 1.274 148 C CA -0.615 58.615 59.018 0.353 0.000 2.433 148 C CB 0.575 28.211 27.740 -0.173 0.000 2.323 148 C HN 0.977 nan 8.230 nan 0.000 0.614 149 I N 0.411 121.199 120.570 0.363 0.000 2.614 149 I HA -0.130 4.042 4.170 0.003 0.000 0.258 149 I C 2.495 178.810 176.117 0.330 0.000 1.189 149 I CA 1.217 62.727 61.300 0.349 0.000 1.462 149 I CB -0.405 37.826 38.000 0.384 0.000 1.092 149 I HN 0.758 nan 8.210 nan 0.000 0.442 150 H N -1.265 117.872 119.070 0.112 0.000 2.428 150 H HA -0.118 4.439 4.556 0.002 0.000 0.296 150 H C 2.125 177.499 175.328 0.077 0.000 1.062 150 H CA 1.347 57.445 56.048 0.082 0.000 1.350 150 H CB 0.185 29.989 29.762 0.070 0.000 1.403 150 H HN 0.452 nan 8.280 nan 0.000 0.533 151 C N -0.037 119.395 119.300 0.221 0.000 2.535 151 C HA 0.069 4.531 4.460 0.003 0.000 0.310 151 C C 1.053 176.087 174.990 0.073 0.000 1.344 151 C CA -0.729 58.378 59.018 0.148 0.000 1.831 151 C CB -0.635 27.200 27.740 0.159 0.000 2.284 151 C HN 0.337 nan 8.230 nan 0.000 0.523 152 F N 3.579 123.472 119.950 -0.096 0.000 2.602 152 F HA 0.195 4.720 4.527 -0.002 0.000 0.385 152 F C 0.230 175.940 175.800 -0.151 0.000 1.063 152 F CA 0.515 58.382 58.000 -0.223 0.000 1.233 152 F CB 0.156 38.755 39.000 -0.669 0.000 1.067 152 F HN 0.193 nan 8.300 nan 0.000 0.564 153 N N 8.366 126.629 118.700 -0.729 0.000 2.518 153 N HA 0.342 5.084 4.740 0.003 0.000 0.254 153 N C -2.202 172.900 175.510 -0.679 0.000 0.979 153 N CA -2.425 50.325 53.050 -0.501 0.000 0.930 153 N CB 1.755 40.073 38.487 -0.282 0.000 1.152 153 N HN 0.222 nan 8.380 nan 0.000 0.505 154 P HA -0.128 nan 4.420 nan 0.000 0.217 154 P C 0.741 177.922 177.300 -0.199 0.000 1.148 154 P CA 1.424 64.391 63.100 -0.223 0.000 0.828 154 P CB 0.418 32.129 31.700 0.018 0.000 0.783 155 K N -0.689 119.578 120.400 -0.222 0.000 2.152 155 K HA -0.147 4.175 4.320 0.003 0.000 0.206 155 K C 1.395 177.811 176.600 -0.306 0.000 1.048 155 K CA 1.268 57.425 56.287 -0.217 0.000 0.933 155 K CB -0.515 31.867 32.500 -0.195 0.000 0.721 155 K HN 0.180 nan 8.250 nan 0.000 0.447 156 D N -0.150 119.973 120.400 -0.462 0.000 2.269 156 D HA -0.080 4.562 4.640 0.003 0.000 0.208 156 D C 0.979 176.733 176.300 -0.911 0.000 0.963 156 D CA 1.074 54.654 54.000 -0.700 0.000 0.864 156 D CB 0.152 40.342 40.800 -1.017 0.000 0.936 156 D HN 0.382 nan 8.370 nan 0.000 0.505 157 H N -1.117 117.778 119.070 -0.292 0.000 2.885 157 H HA 0.192 4.748 4.556 -0.000 0.000 0.254 157 H C 1.832 177.031 175.328 -0.214 0.000 1.185 157 H CA -0.048 55.844 56.048 -0.259 0.000 1.029 157 H CB 0.569 30.370 29.762 0.065 0.000 1.743 157 H HN -0.089 nan 8.280 nan 0.000 0.632 158 V N 1.650 121.458 119.914 -0.176 0.000 2.317 158 V HA -0.293 3.829 4.120 0.003 0.000 0.251 158 V C 1.455 177.499 176.094 -0.082 0.000 1.065 158 V CA 1.964 64.206 62.300 -0.097 0.000 1.049 158 V CB -0.167 31.588 31.823 -0.113 0.000 0.651 158 V HN 0.524 nan 8.190 nan 0.000 0.450 159 N N -1.332 117.272 118.700 -0.160 0.000 2.251 159 N HA 0.132 4.874 4.740 0.003 0.000 0.217 159 N C 0.197 175.809 175.510 0.170 0.000 1.124 159 N CA 0.103 53.139 53.050 -0.023 0.000 0.843 159 N CB 0.127 38.618 38.487 0.006 0.000 1.024 159 N HN 0.665 nan 8.380 nan 0.000 0.501 160 H N -0.868 118.244 119.070 0.070 0.000 2.710 160 H HA 0.317 4.875 4.556 0.005 0.000 0.361 160 H C -0.557 174.802 175.328 0.051 0.000 1.175 160 H CA -0.784 55.355 56.048 0.151 0.000 1.206 160 H CB 1.127 31.059 29.762 0.284 0.000 1.750 160 H HN 0.057 nan 8.280 nan 0.000 0.553 161 H N 0.798 120.053 119.070 0.308 0.000 2.761 161 H HA 0.247 4.812 4.556 0.015 0.000 0.284 161 H C -0.652 174.807 175.328 0.218 0.000 1.105 161 H CA -0.269 55.901 56.048 0.204 0.000 1.352 161 H CB 0.189 30.019 29.762 0.114 0.000 1.423 161 H HN 0.103 nan 8.280 nan 0.000 0.464 162 V N 3.393 123.461 119.914 0.256 0.000 2.667 162 V HA 0.467 4.589 4.120 0.003 0.000 0.308 162 V C 0.049 176.216 176.094 0.121 0.000 1.048 162 V CA -0.741 61.688 62.300 0.215 0.000 0.928 162 V CB 1.644 33.628 31.823 0.268 0.000 1.004 162 V HN 1.063 nan 8.190 nan 0.000 0.444 163 C N 1.529 120.866 119.300 0.061 0.000 2.994 163 C HA 0.937 5.399 4.460 0.003 0.000 0.305 163 C C -0.027 174.874 174.990 -0.148 0.000 1.251 163 C CA -0.384 58.617 59.018 -0.028 0.000 1.478 163 C CB 1.160 28.895 27.740 -0.008 0.000 1.922 163 C HN 1.002 nan 8.230 nan 0.000 0.472 164 T N -0.331 114.075 114.554 -0.246 0.000 2.888 164 T HA 0.695 5.047 4.350 0.003 0.000 0.284 164 T C -0.926 173.611 174.700 -0.272 0.000 1.017 164 T CA -0.024 61.828 62.100 -0.414 0.000 1.022 164 T CB 1.694 70.202 68.868 -0.600 0.000 1.013 164 T HN 0.935 nan 8.240 nan 0.000 0.465 165 D N 0.378 120.603 120.400 -0.291 0.000 2.467 165 D HA 0.538 5.180 4.640 0.003 0.000 0.245 165 D C -0.864 175.297 176.300 -0.232 0.000 1.038 165 D CA -0.914 52.956 54.000 -0.217 0.000 1.038 165 D CB 1.648 42.329 40.800 -0.197 0.000 1.278 165 D HN 0.441 nan 8.370 nan 0.000 0.564 166 I N 1.401 121.873 120.570 -0.164 0.000 2.465 166 I HA 0.164 4.336 4.170 0.003 0.000 0.291 166 I C 0.186 176.237 176.117 -0.111 0.000 1.014 166 I CA -0.764 60.457 61.300 -0.131 0.000 1.093 166 I CB 1.179 39.131 38.000 -0.081 0.000 1.267 166 I HN 0.402 nan 8.210 nan 0.000 0.431 167 C N 7.345 126.584 119.300 -0.102 0.000 2.629 167 C HA 0.608 5.070 4.460 0.003 0.000 0.410 167 C C 0.908 175.882 174.990 -0.026 0.000 1.339 167 C CA 0.242 59.221 59.018 -0.065 0.000 1.810 167 C CB -1.005 26.734 27.740 -0.003 0.000 2.549 167 C HN 0.989 nan 8.230 nan 0.000 0.589 168 T N 1.473 116.014 114.554 -0.021 0.000 2.864 168 T HA 0.344 4.696 4.350 0.003 0.000 0.289 168 T C 0.829 175.464 174.700 -0.109 0.000 1.082 168 T CA -0.368 61.718 62.100 -0.022 0.000 1.009 168 T CB 1.131 70.036 68.868 0.063 0.000 1.234 168 T HN 0.742 nan 8.240 nan 0.000 0.526 169 E N -0.362 119.675 120.200 -0.271 0.000 2.187 169 E HA -0.178 4.174 4.350 0.003 0.000 0.199 169 E C 0.742 176.973 176.600 -0.615 0.000 1.004 169 E CA 1.717 57.778 56.400 -0.566 0.000 0.813 169 E CB -0.226 28.901 29.700 -0.955 0.000 0.736 169 E HN 0.706 nan 8.360 nan 0.000 0.468 170 F N -0.653 119.291 119.950 -0.009 0.000 2.678 170 F HA 0.191 4.720 4.527 0.003 0.000 0.291 170 F C 0.798 176.585 175.800 -0.021 0.000 1.123 170 F CA 0.035 58.027 58.000 -0.013 0.000 1.395 170 F CB 0.505 39.496 39.000 -0.015 0.000 1.121 170 F HN -0.265 nan 8.300 nan 0.000 0.592 171 T N 2.013 116.629 114.554 0.104 0.000 2.753 171 T HA 0.518 4.870 4.350 0.003 0.000 0.297 171 T C 0.032 174.722 174.700 -0.016 0.000 0.981 171 T CA -0.449 61.667 62.100 0.025 0.000 0.956 171 T CB 0.804 69.665 68.868 -0.010 0.000 0.936 171 T HN 0.187 nan 8.240 nan 0.000 0.463 172 S N 2.196 117.894 115.700 -0.004 0.000 2.806 172 S HA 1.039 5.511 4.470 0.003 0.000 0.306 172 S C -0.062 174.579 174.600 0.070 0.000 1.167 172 S CA -0.381 57.838 58.200 0.032 0.000 0.847 172 S CB 2.158 65.380 63.200 0.037 0.000 1.216 172 S HN 1.108 nan 8.310 nan 0.000 0.532 173 G N -0.398 108.520 108.800 0.196 0.000 2.352 173 G HA2 0.408 4.370 3.960 0.003 0.000 0.283 173 G HA3 0.408 4.370 3.960 0.003 0.000 0.283 173 G C -1.727 173.395 174.900 0.370 0.000 1.308 173 G CA -0.316 44.932 45.100 0.246 0.000 0.892 173 G HN 1.734 nan 8.290 nan 0.000 0.504 174 I N -2.533 118.206 120.570 0.282 0.000 2.828 174 I HA 0.761 4.933 4.170 0.003 0.000 0.302 174 I C 0.239 176.443 176.117 0.146 0.000 1.101 174 I CA -1.263 60.084 61.300 0.079 0.000 1.031 174 I CB 1.916 39.917 38.000 0.001 0.000 1.231 174 I HN 0.858 nan 8.210 nan 0.000 0.427 175 C N 3.784 123.014 119.300 -0.116 0.000 2.585 175 C HA 0.325 4.787 4.460 0.003 0.000 0.406 175 C C 0.996 176.045 174.990 0.099 0.000 1.312 175 C CA -0.007 59.023 59.018 0.021 0.000 1.924 175 C CB -0.377 27.248 27.740 -0.192 0.000 2.578 175 C HN 0.900 nan 8.230 nan 0.000 0.580 176 D N 3.011 123.577 120.400 0.277 0.000 2.349 176 D HA 0.059 4.701 4.640 0.003 0.000 0.214 176 D C 0.847 177.452 176.300 0.508 0.000 1.063 176 D CA 0.163 54.354 54.000 0.319 0.000 0.847 176 D CB -0.083 40.870 40.800 0.254 0.000 0.933 176 D HN 0.714 nan 8.370 nan 0.000 0.513 177 C N 0.955 120.461 119.300 0.343 0.000 2.538 177 C HA 0.296 4.758 4.460 0.003 0.000 0.408 177 C C 1.973 177.096 174.990 0.222 0.000 1.421 177 C CA 1.435 60.585 59.018 0.220 0.000 1.642 177 C CB -1.241 26.579 27.740 0.133 0.000 2.553 177 C HN 0.744 nan 8.230 nan 0.000 0.604 178 G N 4.798 113.746 108.800 0.247 0.000 2.162 178 G HA2 -0.222 3.740 3.960 0.003 0.000 0.260 178 G HA3 -0.222 3.740 3.960 0.003 0.000 0.260 178 G C -0.162 174.854 174.900 0.193 0.000 0.976 178 G CA 0.581 45.819 45.100 0.230 0.000 0.655 178 G HN 1.005 nan 8.290 nan 0.000 0.533 179 D N 0.748 121.292 120.400 0.241 0.000 2.411 179 D HA 0.395 5.037 4.640 0.003 0.000 0.225 179 D C 1.540 177.964 176.300 0.206 0.000 1.156 179 D CA -0.533 53.566 54.000 0.166 0.000 0.874 179 D CB 0.407 41.272 40.800 0.108 0.000 1.034 179 D HN 0.306 nan 8.370 nan 0.000 0.502 180 E N 2.618 122.906 120.200 0.147 0.000 2.265 180 E HA -0.165 4.187 4.350 0.003 0.000 0.196 180 E C 0.876 177.529 176.600 0.089 0.000 0.996 180 E CA 0.805 57.292 56.400 0.145 0.000 0.832 180 E CB 0.294 30.046 29.700 0.087 0.000 0.756 180 E HN 0.695 nan 8.360 nan 0.000 0.491 181 E N 0.413 120.628 120.200 0.026 0.000 2.358 181 E HA -0.024 4.328 4.350 0.003 0.000 0.195 181 E C 1.629 178.153 176.600 -0.127 0.000 1.010 181 E CA 0.588 56.968 56.400 -0.034 0.000 0.856 181 E CB 0.130 29.808 29.700 -0.036 0.000 0.795 181 E HN 0.152 nan 8.360 nan 0.000 0.504 182 A N 0.065 122.740 122.820 -0.241 0.000 2.238 182 A HA 0.072 4.394 4.320 0.003 0.000 0.210 182 A C -0.320 176.671 177.584 -0.989 0.000 1.179 182 A CA -0.072 51.577 52.037 -0.647 0.000 0.827 182 A CB -0.016 18.497 19.000 -0.813 0.000 0.856 182 A HN 0.181 nan 8.150 nan 0.000 0.488 183 W N -1.376 119.940 121.300 0.025 0.000 2.883 183 W HA 0.454 5.116 4.660 0.004 0.000 0.335 183 W C 0.306 176.834 176.519 0.015 0.000 1.083 183 W CA -0.844 56.519 57.345 0.031 0.000 1.233 183 W CB 1.049 30.537 29.460 0.047 0.000 1.412 183 W HN 0.064 nan 8.180 nan 0.000 0.490 184 N N 0.498 119.342 118.700 0.239 0.000 2.494 184 N HA 0.018 4.760 4.740 0.003 0.000 0.182 184 N C -0.126 175.460 175.510 0.126 0.000 1.076 184 N CA 0.605 53.732 53.050 0.128 0.000 0.908 184 N CB 0.244 38.777 38.487 0.076 0.000 0.967 184 N HN 0.113 nan 8.380 nan 0.000 0.449 185 S N 0.101 115.904 115.700 0.172 0.000 2.546 185 S HA 0.381 4.853 4.470 0.003 0.000 0.274 185 S C -2.696 171.934 174.600 0.050 0.000 1.121 185 S CA -1.233 57.028 58.200 0.102 0.000 0.887 185 S CB 1.984 65.249 63.200 0.109 0.000 1.094 185 S HN -0.048 nan 8.310 nan 0.000 0.474 186 P HA 0.112 nan 4.420 nan 0.000 0.261 186 P C -0.992 176.096 177.300 -0.353 0.000 1.183 186 P CA 0.105 63.100 63.100 -0.175 0.000 0.761 186 P CB 0.153 31.735 31.700 -0.197 0.000 0.785 187 L N 4.033 125.017 121.223 -0.399 0.000 2.379 187 L HA 0.322 4.664 4.340 0.003 0.000 0.269 187 L C 0.568 177.058 176.870 -0.633 0.000 1.084 187 L CA -0.756 53.792 54.840 -0.486 0.000 0.802 187 L CB 0.429 42.215 42.059 -0.455 0.000 1.175 187 L HN 0.454 nan 8.230 nan 0.000 0.448 188 H N 0.076 119.027 119.070 -0.198 0.000 2.632 188 H HA 0.165 4.723 4.556 0.003 0.000 0.258 188 H C -0.337 174.895 175.328 -0.160 0.000 1.278 188 H CA -0.541 55.410 56.048 -0.161 0.000 1.352 188 H CB 1.030 30.695 29.762 -0.162 0.000 1.418 188 H HN 0.585 nan 8.280 nan 0.000 0.513 189 C N 3.422 122.677 119.300 -0.075 0.000 2.437 189 C HA -0.089 4.373 4.460 0.003 0.000 0.399 189 C C 2.225 177.187 174.990 -0.047 0.000 1.478 189 C CA 0.282 59.263 59.018 -0.061 0.000 1.538 189 C CB -0.452 27.233 27.740 -0.091 0.000 2.506 189 C HN 1.014 nan 8.230 nan 0.000 0.603 190 K N 3.993 124.371 120.400 -0.036 0.000 2.103 190 K HA -0.136 4.186 4.320 0.003 0.000 0.207 190 K C 2.059 178.648 176.600 -0.019 0.000 1.048 190 K CA 1.797 58.065 56.287 -0.032 0.000 0.930 190 K CB -0.223 32.266 32.500 -0.018 0.000 0.716 190 K HN 0.901 nan 8.250 nan 0.000 0.444 191 A N 1.258 124.077 122.820 -0.001 0.000 2.024 191 A HA -0.158 4.164 4.320 0.003 0.000 0.220 191 A C 1.635 179.197 177.584 -0.036 0.000 1.164 191 A CA 1.466 53.499 52.037 -0.006 0.000 0.643 191 A CB -0.294 18.721 19.000 0.026 0.000 0.806 191 A HN 0.341 nan 8.150 nan 0.000 0.451 192 E N 0.666 120.830 120.200 -0.059 0.000 2.347 192 E HA -0.042 4.310 4.350 0.003 0.000 0.196 192 E C 0.525 177.099 176.600 -0.043 0.000 1.008 192 E CA 0.286 56.649 56.400 -0.061 0.000 0.852 192 E CB -0.057 29.599 29.700 -0.074 0.000 0.783 192 E HN 0.766 nan 8.360 nan 0.000 0.505 193 E N 0.000 120.176 120.200 -0.040 0.000 0.000 193 E HA 0.000 4.352 4.350 0.003 0.000 0.000 193 E CA 0.000 56.376 56.400 -0.040 0.000 0.000 193 E CB 0.000 29.673 29.700 -0.045 0.000 0.000 193 E HN 0.000 nan 8.360 nan 0.000 0.000