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 3nis_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 3.955 3.960 -0.008 0.000 0.244 113 G C 0.000 174.925 174.900 0.041 0.000 0.946 113 G CA 0.000 45.126 45.100 0.044 0.000 0.502 114 S N -1.281 114.466 115.700 0.077 0.000 2.592 114 S HA 0.690 5.156 4.470 -0.008 0.000 0.271 114 S C -0.228 174.391 174.600 0.031 0.000 1.326 114 S CA -0.552 57.669 58.200 0.035 0.000 1.024 114 S CB 1.717 64.996 63.200 0.132 0.000 0.921 114 S HN 1.188 nan 8.310 nan 0.000 0.527 115 V N 2.838 122.673 119.914 -0.132 0.000 2.483 115 V HA 0.358 4.473 4.120 -0.008 0.000 0.297 115 V C -1.306 174.632 176.094 -0.260 0.000 1.027 115 V CA -0.693 61.559 62.300 -0.082 0.000 0.855 115 V CB 1.180 32.969 31.823 -0.057 0.000 0.995 115 V HN 1.002 nan 8.190 nan 0.000 0.424 116 H N 2.948 122.037 119.070 0.032 0.000 2.725 116 H HA 0.444 4.997 4.556 -0.006 0.000 0.283 116 H C -0.224 175.122 175.328 0.031 0.000 1.110 116 H CA -0.446 55.603 56.048 0.003 0.000 1.289 116 H CB 0.884 30.604 29.762 -0.071 0.000 1.400 116 H HN 0.450 nan 8.280 nan 0.000 0.493 117 K N 1.765 122.206 120.400 0.069 0.000 2.258 117 K HA 0.121 4.436 4.320 -0.008 0.000 0.284 117 K C -0.049 176.578 176.600 0.045 0.000 1.051 117 K CA -0.582 55.706 56.287 0.002 0.000 0.923 117 K CB 0.517 32.996 32.500 -0.034 0.000 1.046 117 K HN 0.794 nan 8.250 nan 0.000 0.474 118 H N -0.749 118.338 119.070 0.028 0.000 2.505 118 H HA 0.197 4.749 4.556 -0.006 0.000 0.260 118 H C -0.626 174.711 175.328 0.016 0.000 1.168 118 H CA -0.700 55.360 56.048 0.021 0.000 0.945 118 H CB -0.119 29.657 29.762 0.022 0.000 1.800 118 H HN 0.239 nan 8.280 nan 0.000 0.586 119 T N 1.054 115.553 114.554 -0.091 0.000 2.923 119 T HA 0.270 4.615 4.350 -0.008 0.000 0.304 119 T C 1.555 176.265 174.700 0.018 0.000 1.044 119 T CA 1.582 63.644 62.100 -0.065 0.000 1.141 119 T CB 0.297 69.131 68.868 -0.057 0.000 1.023 119 T HN 1.001 nan 8.240 nan 0.000 0.533 120 G N 2.762 111.580 108.800 0.030 0.000 2.179 120 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.260 120 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.260 120 G C 0.103 175.045 174.900 0.070 0.000 0.977 120 G CA 0.468 45.594 45.100 0.042 0.000 0.641 120 G HN 1.045 nan 8.290 nan 0.000 0.533 121 R N -0.762 119.813 120.500 0.125 0.000 2.810 121 R HA 0.607 4.942 4.340 -0.008 0.000 0.266 121 R C -0.024 176.390 176.300 0.190 0.000 1.061 121 R CA -0.513 55.661 56.100 0.123 0.000 0.943 121 R CB 0.147 30.498 30.300 0.085 0.000 1.237 121 R HN 0.395 nan 8.270 nan 0.000 0.459 122 N N -0.757 117.984 118.700 0.069 0.000 2.424 122 N HA 0.102 4.837 4.740 -0.008 0.000 0.257 122 N C 0.483 175.798 175.510 -0.325 0.000 1.250 122 N CA -0.678 52.353 53.050 -0.031 0.000 0.946 122 N CB 1.457 39.939 38.487 -0.009 0.000 1.175 122 N HN 0.653 nan 8.380 nan 0.000 0.477 123 C N 0.852 119.787 119.300 -0.608 0.000 2.541 123 C HA 0.264 4.719 4.460 -0.008 0.000 0.282 123 C C 2.036 176.850 174.990 -0.294 0.000 1.263 123 C CA 1.469 60.052 59.018 -0.726 0.000 1.709 123 C CB -2.047 25.357 27.740 -0.561 0.000 2.097 123 C HN 1.061 nan 8.230 nan 0.000 0.480 124 G N 0.808 109.500 108.800 -0.180 0.000 2.166 124 G HA2 -0.318 3.637 3.960 -0.008 0.000 0.260 124 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.260 124 G C 0.385 175.196 174.900 -0.150 0.000 0.986 124 G CA 0.672 45.702 45.100 -0.117 0.000 0.683 124 G HN 0.966 nan 8.290 nan 0.000 0.527 125 R N 0.634 121.006 120.500 -0.213 0.000 2.502 125 R HA 0.289 4.624 4.340 -0.008 0.000 0.292 125 R C 0.706 176.786 176.300 -0.366 0.000 0.998 125 R CA 0.139 56.079 56.100 -0.266 0.000 1.056 125 R CB 0.246 30.374 30.300 -0.287 0.000 0.939 125 R HN 0.311 nan 8.270 nan 0.000 0.411 126 K N 4.714 124.969 120.400 -0.241 0.000 2.297 126 K HA 0.084 4.399 4.320 -0.008 0.000 0.286 126 K C -0.939 175.543 176.600 -0.197 0.000 1.053 126 K CA -0.341 55.843 56.287 -0.172 0.000 0.940 126 K CB 0.472 32.939 32.500 -0.056 0.000 1.019 126 K HN 0.319 nan 8.250 nan 0.000 0.475 127 F N 3.440 123.403 119.950 0.020 0.000 2.471 127 F HA 0.151 4.673 4.527 -0.008 0.000 0.353 127 F C 0.904 176.707 175.800 0.005 0.000 1.113 127 F CA 0.145 58.158 58.000 0.022 0.000 1.262 127 F CB 0.641 39.654 39.000 0.022 0.000 1.146 127 F HN 0.288 nan 8.300 nan 0.000 0.578 128 K N 3.062 123.569 120.400 0.178 0.000 2.123 128 K HA 0.508 4.823 4.320 -0.008 0.000 0.248 128 K C -0.468 176.183 176.600 0.085 0.000 0.969 128 K CA -1.041 55.301 56.287 0.093 0.000 0.882 128 K CB 1.763 34.297 32.500 0.056 0.000 1.080 128 K HN 0.429 nan 8.250 nan 0.000 0.441 129 I N 1.519 122.110 120.570 0.034 0.000 2.826 129 I HA -0.178 3.987 4.170 -0.008 0.000 0.295 129 I C 1.387 177.513 176.117 0.015 0.000 1.213 129 I CA 1.427 62.731 61.300 0.006 0.000 1.436 129 I CB -0.174 37.811 38.000 -0.025 0.000 1.348 129 I HN 1.052 nan 8.210 nan 0.000 0.570 130 G N 3.779 112.581 108.800 0.004 0.000 2.234 130 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.235 130 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.235 130 G C 0.149 175.055 174.900 0.010 0.000 0.997 130 G CA -0.361 44.740 45.100 0.001 0.000 0.623 130 G HN 0.629 nan 8.290 nan 0.000 0.514 131 E N 2.461 122.690 120.200 0.049 0.000 2.366 131 E HA 0.400 4.746 4.350 -0.008 0.000 0.266 131 E C -2.241 174.374 176.600 0.025 0.000 1.051 131 E CA -1.532 54.924 56.400 0.093 0.000 0.884 131 E CB 1.275 31.106 29.700 0.219 0.000 1.006 131 E HN 0.253 nan 8.360 nan 0.000 0.417 132 P HA 0.147 nan 4.420 nan 0.000 0.279 132 P C -1.062 176.113 177.300 -0.208 0.000 1.239 132 P CA -0.290 62.705 63.100 -0.174 0.000 0.789 132 P CB 0.691 32.255 31.700 -0.226 0.000 0.933 133 L N 4.072 125.016 121.223 -0.466 0.000 2.313 133 L HA 0.405 4.740 4.340 -0.008 0.000 0.283 133 L C -0.079 176.584 176.870 -0.345 0.000 1.013 133 L CA -0.581 53.952 54.840 -0.512 0.000 0.816 133 L CB 0.765 42.370 42.059 -0.755 0.000 1.236 133 L HN 0.299 nan 8.230 nan 0.000 0.419 134 Y N 2.689 122.929 120.300 -0.101 0.000 2.320 134 Y HA 0.644 5.190 4.550 -0.007 0.000 0.334 134 Y C 0.323 176.229 175.900 0.011 0.000 1.055 134 Y CA -0.428 57.575 58.100 -0.161 0.000 1.143 134 Y CB 1.343 39.572 38.460 -0.386 0.000 1.193 134 Y HN 0.434 nan 8.280 nan 0.000 0.477 135 R N 1.706 122.279 120.500 0.122 0.000 2.686 135 R HA 0.651 4.986 4.340 -0.008 0.000 0.286 135 R C -1.641 174.776 176.300 0.195 0.000 0.969 135 R CA -0.762 55.451 56.100 0.188 0.000 0.898 135 R CB 2.008 32.373 30.300 0.108 0.000 1.183 135 R HN 0.741 nan 8.270 nan 0.000 0.456 136 C N 2.413 121.864 119.300 0.251 0.000 2.396 136 C HA 0.303 4.758 4.460 -0.008 0.000 0.321 136 C C 1.427 176.559 174.990 0.237 0.000 1.233 136 C CA -0.476 58.677 59.018 0.225 0.000 1.440 136 C CB 0.340 28.148 27.740 0.115 0.000 2.110 136 C HN 1.074 nan 8.230 nan 0.000 0.473 137 H N 2.148 121.304 119.070 0.143 0.000 2.387 137 H HA -0.049 4.502 4.556 -0.008 0.000 0.299 137 H C 1.629 176.984 175.328 0.044 0.000 1.090 137 H CA 2.721 58.818 56.048 0.082 0.000 1.332 137 H CB 0.493 30.285 29.762 0.050 0.000 1.386 137 H HN 0.842 nan 8.280 nan 0.000 0.516 138 E N -1.022 119.184 120.200 0.010 0.000 2.072 138 E HA -0.080 4.265 4.350 -0.008 0.000 0.190 138 E C 2.389 178.936 176.600 -0.089 0.000 0.982 138 E CA 1.342 57.649 56.400 -0.155 0.000 0.803 138 E CB -0.190 29.219 29.700 -0.485 0.000 0.755 138 E HN 0.448 nan 8.360 nan 0.000 0.453 139 C N 0.233 119.566 119.300 0.056 0.000 2.492 139 C HA 0.240 4.696 4.460 -0.008 0.000 0.279 139 C C 1.564 176.814 174.990 0.433 0.000 1.335 139 C CA 0.049 59.242 59.018 0.291 0.000 1.734 139 C CB -0.955 27.059 27.740 0.456 0.000 2.027 139 C HN 0.381 nan 8.230 nan 0.000 0.496 140 G N -0.552 108.452 108.800 0.340 0.000 2.365 140 G HA2 0.242 4.197 3.960 -0.008 0.000 0.249 140 G HA3 0.242 4.197 3.960 -0.008 0.000 0.249 140 G C 0.765 175.600 174.900 -0.108 0.000 1.288 140 G CA -0.205 44.916 45.100 0.035 0.000 0.887 140 G HN 0.507 nan 8.290 nan 0.000 0.524 141 C N 1.534 120.702 119.300 -0.220 0.000 2.425 141 C HA 0.086 4.541 4.460 -0.008 0.000 0.277 141 C C 1.176 176.076 174.990 -0.150 0.000 1.280 141 C CA 1.228 60.148 59.018 -0.163 0.000 1.744 141 C CB -1.067 26.566 27.740 -0.178 0.000 1.989 141 C HN 0.921 nan 8.230 nan 0.000 0.491 142 D N -1.508 118.789 120.400 -0.171 0.000 2.677 142 D HA 0.196 4.831 4.640 -0.008 0.000 0.298 142 D C -0.231 176.012 176.300 -0.096 0.000 1.250 142 D CA -0.301 53.629 54.000 -0.117 0.000 0.888 142 D CB -0.049 40.694 40.800 -0.094 0.000 1.397 142 D HN 0.071 nan 8.370 nan 0.000 0.461 143 D N -1.443 118.928 120.400 -0.049 0.000 2.363 143 D HA -0.079 4.556 4.640 -0.008 0.000 0.226 143 D C 1.238 177.522 176.300 -0.028 0.000 1.020 143 D CA 1.037 55.027 54.000 -0.016 0.000 0.892 143 D CB -0.646 40.160 40.800 0.010 0.000 0.900 143 D HN 0.444 nan 8.370 nan 0.000 0.531 144 T N -2.979 111.542 114.554 -0.055 0.000 3.065 144 T HA 0.108 4.453 4.350 -0.008 0.000 0.252 144 T C 0.847 175.511 174.700 -0.059 0.000 1.099 144 T CA -0.392 61.680 62.100 -0.046 0.000 1.063 144 T CB -0.813 68.026 68.868 -0.048 0.000 0.948 144 T HN 0.102 nan 8.240 nan 0.000 0.506 145 C N 3.767 122.988 119.300 -0.131 0.000 2.555 145 C HA 0.713 5.168 4.460 -0.008 0.000 0.385 145 C C 0.584 175.597 174.990 0.038 0.000 1.296 145 C CA -1.209 57.656 59.018 -0.254 0.000 1.757 145 C CB -1.041 26.265 27.740 -0.723 0.000 2.445 145 C HN 0.578 nan 8.230 nan 0.000 0.571 146 V N 3.065 123.123 119.914 0.241 0.000 3.040 146 V HA 0.819 4.934 4.120 -0.008 0.000 0.312 146 V C -0.873 175.591 176.094 0.617 0.000 1.115 146 V CA -0.846 61.700 62.300 0.411 0.000 0.998 146 V CB 1.776 33.748 31.823 0.247 0.000 1.042 146 V HN 0.683 nan 8.190 nan 0.000 0.433 147 L N 2.361 123.933 121.223 0.582 0.000 2.370 147 L HA 0.748 5.083 4.340 -0.008 0.000 0.266 147 L C 0.189 177.420 176.870 0.602 0.000 1.002 147 L CA -0.542 54.610 54.840 0.520 0.000 0.818 147 L CB 2.100 44.394 42.059 0.391 0.000 1.325 147 L HN 1.147 nan 8.230 nan 0.000 0.418 148 C N 0.230 119.810 119.300 0.466 0.000 2.347 148 C HA 0.417 4.873 4.460 -0.008 0.000 0.366 148 C C 1.754 176.919 174.990 0.293 0.000 1.241 148 C CA -0.619 58.671 59.018 0.453 0.000 2.360 148 C CB 0.692 28.523 27.740 0.150 0.000 2.290 148 C HN 0.920 nan 8.230 nan 0.000 0.587 149 I N 0.609 121.311 120.570 0.220 0.000 2.454 149 I HA -0.120 4.045 4.170 -0.008 0.000 0.254 149 I C 2.234 178.295 176.117 -0.093 0.000 1.156 149 I CA 1.772 63.082 61.300 0.018 0.000 1.433 149 I CB -0.533 37.457 38.000 -0.016 0.000 1.082 149 I HN 0.833 nan 8.210 nan 0.000 0.432 150 H N -1.875 117.261 119.070 0.110 0.000 2.547 150 H HA 0.023 4.573 4.556 -0.009 0.000 0.272 150 H C 1.949 177.345 175.328 0.113 0.000 0.989 150 H CA 1.215 57.327 56.048 0.107 0.000 1.214 150 H CB -0.049 29.752 29.762 0.064 0.000 1.389 150 H HN 0.376 nan 8.280 nan 0.000 0.577 151 C N -0.999 118.421 119.300 0.200 0.000 2.735 151 C HA 0.151 4.607 4.460 -0.008 0.000 0.444 151 C C 0.763 175.804 174.990 0.084 0.000 1.331 151 C CA -0.751 58.366 59.018 0.166 0.000 2.225 151 C CB -0.621 27.246 27.740 0.211 0.000 2.917 151 C HN 0.453 nan 8.230 nan 0.000 0.567 152 F N 3.756 123.646 119.950 -0.101 0.000 2.590 152 F HA 0.209 4.732 4.527 -0.007 0.000 0.389 152 F C 0.237 175.952 175.800 -0.141 0.000 1.049 152 F CA 0.416 58.294 58.000 -0.203 0.000 1.199 152 F CB 0.124 38.749 39.000 -0.625 0.000 1.058 152 F HN 0.192 nan 8.300 nan 0.000 0.556 153 N N 8.726 127.033 118.700 -0.654 0.000 2.501 153 N HA 0.319 5.054 4.740 -0.008 0.000 0.245 153 N C -2.078 172.977 175.510 -0.758 0.000 0.974 153 N CA -2.484 50.252 53.050 -0.524 0.000 0.941 153 N CB 1.534 39.833 38.487 -0.313 0.000 1.122 153 N HN 0.241 nan 8.380 nan 0.000 0.507 154 P HA -0.163 nan 4.420 nan 0.000 0.216 154 P C 0.769 177.917 177.300 -0.252 0.000 1.150 154 P CA 1.563 64.486 63.100 -0.295 0.000 0.843 154 P CB 0.410 32.095 31.700 -0.025 0.000 0.787 155 K N -0.677 119.563 120.400 -0.267 0.000 2.103 155 K HA -0.165 4.150 4.320 -0.008 0.000 0.207 155 K C 1.564 177.954 176.600 -0.350 0.000 1.048 155 K CA 1.484 57.618 56.287 -0.255 0.000 0.930 155 K CB -0.589 31.773 32.500 -0.229 0.000 0.716 155 K HN 0.159 nan 8.250 nan 0.000 0.444 156 D N -0.179 119.912 120.400 -0.514 0.000 2.264 156 D HA -0.097 4.538 4.640 -0.008 0.000 0.208 156 D C 0.944 176.749 176.300 -0.826 0.000 0.966 156 D CA 1.116 54.681 54.000 -0.725 0.000 0.864 156 D CB 0.107 40.276 40.800 -1.052 0.000 0.933 156 D HN 0.395 nan 8.370 nan 0.000 0.499 157 H N -1.163 117.759 119.070 -0.247 0.000 2.885 157 H HA 0.150 4.701 4.556 -0.008 0.000 0.254 157 H C 1.783 177.032 175.328 -0.132 0.000 1.185 157 H CA -0.145 55.814 56.048 -0.149 0.000 1.029 157 H CB 0.193 30.034 29.762 0.131 0.000 1.743 157 H HN -0.090 nan 8.280 nan 0.000 0.632 158 V N 2.632 122.469 119.914 -0.128 0.000 2.282 158 V HA -0.282 3.833 4.120 -0.008 0.000 0.249 158 V C 1.353 177.416 176.094 -0.052 0.000 1.057 158 V CA 2.684 64.944 62.300 -0.065 0.000 1.032 158 V CB -0.077 31.687 31.823 -0.097 0.000 0.645 158 V HN 0.518 nan 8.190 nan 0.000 0.447 159 N N -1.232 117.395 118.700 -0.121 0.000 2.380 159 N HA 0.140 4.875 4.740 -0.008 0.000 0.255 159 N C 0.028 175.576 175.510 0.064 0.000 1.158 159 N CA -0.276 52.743 53.050 -0.050 0.000 0.878 159 N CB -0.690 37.776 38.487 -0.035 0.000 1.138 159 N HN 0.759 nan 8.380 nan 0.000 0.509 160 H N -0.881 118.233 119.070 0.073 0.000 2.559 160 H HA 0.302 4.853 4.556 -0.008 0.000 0.343 160 H C -0.505 174.856 175.328 0.055 0.000 1.209 160 H CA -0.917 55.220 56.048 0.149 0.000 1.287 160 H CB 0.911 30.838 29.762 0.276 0.000 1.650 160 H HN 0.218 nan 8.280 nan 0.000 0.567 161 H N 0.736 119.982 119.070 0.293 0.000 2.908 161 H HA 0.197 4.748 4.556 -0.008 0.000 0.269 161 H C -0.708 174.737 175.328 0.195 0.000 1.303 161 H CA -0.255 55.909 56.048 0.193 0.000 1.341 161 H CB -0.229 29.610 29.762 0.128 0.000 1.519 161 H HN 0.095 nan 8.280 nan 0.000 0.505 162 V N 3.013 123.073 119.914 0.244 0.000 2.481 162 V HA 0.293 4.408 4.120 -0.008 0.000 0.286 162 V C 0.108 176.265 176.094 0.106 0.000 1.042 162 V CA -0.470 61.951 62.300 0.203 0.000 0.928 162 V CB 1.451 33.436 31.823 0.270 0.000 0.986 162 V HN 0.793 nan 8.190 nan 0.000 0.462 163 C N 2.798 122.127 119.300 0.048 0.000 2.626 163 C HA 0.734 5.189 4.460 -0.008 0.000 0.310 163 C C 0.332 175.227 174.990 -0.159 0.000 1.191 163 C CA -0.759 58.238 59.018 -0.035 0.000 1.517 163 C CB 1.873 29.609 27.740 -0.007 0.000 2.102 163 C HN 0.961 nan 8.230 nan 0.000 0.479 164 T N -0.735 113.670 114.554 -0.249 0.000 2.824 164 T HA 0.597 4.942 4.350 -0.008 0.000 0.280 164 T C -0.958 173.575 174.700 -0.279 0.000 0.995 164 T CA -0.281 61.570 62.100 -0.414 0.000 1.009 164 T CB 1.546 70.067 68.868 -0.578 0.000 0.955 164 T HN 0.637 nan 8.240 nan 0.000 0.452 165 D N 1.171 121.396 120.400 -0.293 0.000 2.340 165 D HA 0.529 5.164 4.640 -0.008 0.000 0.243 165 D C -0.654 175.496 176.300 -0.249 0.000 0.988 165 D CA -1.008 52.859 54.000 -0.222 0.000 0.959 165 D CB 1.344 42.029 40.800 -0.191 0.000 1.226 165 D HN 0.429 nan 8.370 nan 0.000 0.509 166 I N 1.481 121.944 120.570 -0.178 0.000 2.433 166 I HA 0.162 4.327 4.170 -0.008 0.000 0.292 166 I C 0.296 176.336 176.117 -0.127 0.000 1.001 166 I CA -0.812 60.398 61.300 -0.150 0.000 1.119 166 I CB 1.111 39.052 38.000 -0.099 0.000 1.289 166 I HN 0.406 nan 8.210 nan 0.000 0.438 167 C N 7.142 126.368 119.300 -0.123 0.000 2.633 167 C HA 0.433 4.888 4.460 -0.008 0.000 0.415 167 C C 1.126 176.089 174.990 -0.044 0.000 1.393 167 C CA 0.267 59.238 59.018 -0.079 0.000 1.700 167 C CB -1.144 26.593 27.740 -0.005 0.000 2.541 167 C HN 1.007 nan 8.230 nan 0.000 0.603 168 T N 1.662 116.190 114.554 -0.043 0.000 2.773 168 T HA 0.436 4.781 4.350 -0.008 0.000 0.278 168 T C 0.906 175.521 174.700 -0.141 0.000 1.011 168 T CA -0.140 61.922 62.100 -0.065 0.000 1.014 168 T CB 1.026 69.889 68.868 -0.007 0.000 1.293 168 T HN 0.714 nan 8.240 nan 0.000 0.554 169 E N -0.009 119.999 120.200 -0.321 0.000 2.265 169 E HA -0.046 4.299 4.350 -0.008 0.000 0.196 169 E C 0.751 177.007 176.600 -0.574 0.000 0.996 169 E CA 1.161 57.243 56.400 -0.530 0.000 0.832 169 E CB -0.515 28.701 29.700 -0.807 0.000 0.756 169 E HN 0.623 nan 8.360 nan 0.000 0.491 170 F N 0.869 120.815 119.950 -0.007 0.000 2.717 170 F HA 0.231 4.753 4.527 -0.008 0.000 0.297 170 F C 0.665 176.456 175.800 -0.016 0.000 1.113 170 F CA -0.011 57.983 58.000 -0.010 0.000 1.319 170 F CB 0.614 39.606 39.000 -0.013 0.000 1.097 170 F HN -0.254 nan 8.300 nan 0.000 0.595 171 T N 1.801 116.415 114.554 0.099 0.000 2.947 171 T HA 0.459 4.804 4.350 -0.008 0.000 0.337 171 T C 0.067 174.765 174.700 -0.003 0.000 1.139 171 T CA -0.412 61.707 62.100 0.033 0.000 0.992 171 T CB 0.569 69.436 68.868 -0.003 0.000 1.043 171 T HN 0.172 nan 8.240 nan 0.000 0.498 172 S N 2.345 118.058 115.700 0.022 0.000 2.751 172 S HA 1.040 5.505 4.470 -0.008 0.000 0.310 172 S C 0.055 174.716 174.600 0.103 0.000 1.128 172 S CA -0.323 57.913 58.200 0.060 0.000 0.931 172 S CB 2.258 65.494 63.200 0.060 0.000 1.177 172 S HN 0.985 nan 8.310 nan 0.000 0.530 173 G N -0.447 108.488 108.800 0.225 0.000 2.343 173 G HA2 0.420 4.375 3.960 -0.008 0.000 0.289 173 G HA3 0.420 4.375 3.960 -0.008 0.000 0.289 173 G C -1.710 173.417 174.900 0.379 0.000 1.295 173 G CA -0.312 44.956 45.100 0.280 0.000 0.869 173 G HN 1.702 nan 8.290 nan 0.000 0.522 174 I N -2.545 118.194 120.570 0.281 0.000 2.730 174 I HA 0.739 4.904 4.170 -0.008 0.000 0.298 174 I C 0.218 176.425 176.117 0.150 0.000 1.089 174 I CA -1.225 60.123 61.300 0.080 0.000 1.041 174 I CB 1.862 39.870 38.000 0.013 0.000 1.235 174 I HN 0.815 nan 8.210 nan 0.000 0.423 175 C N 4.129 123.397 119.300 -0.054 0.000 2.632 175 C HA 0.262 4.717 4.460 -0.008 0.000 0.415 175 C C 1.062 176.139 174.990 0.145 0.000 1.332 175 C CA 0.080 59.160 59.018 0.102 0.000 1.874 175 C CB -0.547 27.168 27.740 -0.042 0.000 2.596 175 C HN 0.895 nan 8.230 nan 0.000 0.590 176 D N 3.102 123.684 120.400 0.303 0.000 2.340 176 D HA 0.061 4.696 4.640 -0.008 0.000 0.217 176 D C 0.785 177.391 176.300 0.510 0.000 1.081 176 D CA 0.178 54.375 54.000 0.327 0.000 0.842 176 D CB -0.095 40.853 40.800 0.248 0.000 0.934 176 D HN 0.704 nan 8.370 nan 0.000 0.511 177 C N 0.754 120.279 119.300 0.375 0.000 2.590 177 C HA 0.334 4.789 4.460 -0.008 0.000 0.411 177 C C 1.917 177.060 174.990 0.256 0.000 1.420 177 C CA 1.377 60.567 59.018 0.287 0.000 1.643 177 C CB -1.301 26.570 27.740 0.217 0.000 2.528 177 C HN 0.734 nan 8.230 nan 0.000 0.606 178 G N 4.766 113.741 108.800 0.290 0.000 2.176 178 G HA2 -0.196 3.759 3.960 -0.008 0.000 0.253 178 G HA3 -0.196 3.759 3.960 -0.008 0.000 0.253 178 G C -0.120 174.899 174.900 0.199 0.000 0.979 178 G CA 0.415 45.664 45.100 0.249 0.000 0.641 178 G HN 0.925 nan 8.290 nan 0.000 0.530 179 D N 0.913 121.457 120.400 0.240 0.000 2.365 179 D HA 0.361 4.996 4.640 -0.008 0.000 0.237 179 D C 1.453 177.864 176.300 0.184 0.000 1.190 179 D CA -0.268 53.826 54.000 0.158 0.000 0.867 179 D CB 0.408 41.268 40.800 0.102 0.000 1.050 179 D HN 0.457 nan 8.370 nan 0.000 0.491 180 E N 2.439 122.716 120.200 0.128 0.000 2.097 180 E HA -0.213 4.132 4.350 -0.008 0.000 0.196 180 E C 0.845 177.497 176.600 0.086 0.000 1.000 180 E CA 1.128 57.601 56.400 0.122 0.000 0.804 180 E CB 0.248 29.992 29.700 0.074 0.000 0.740 180 E HN 0.648 nan 8.360 nan 0.000 0.454 181 E N -0.395 119.818 120.200 0.022 0.000 2.511 181 E HA -0.004 4.341 4.350 -0.008 0.000 0.196 181 E C 1.359 177.885 176.600 -0.123 0.000 1.066 181 E CA 0.213 56.595 56.400 -0.030 0.000 0.871 181 E CB 0.277 29.958 29.700 -0.032 0.000 0.863 181 E HN 0.178 nan 8.360 nan 0.000 0.520 182 A N 0.075 122.756 122.820 -0.231 0.000 2.195 182 A HA 0.058 4.373 4.320 -0.008 0.000 0.210 182 A C -0.143 176.894 177.584 -0.911 0.000 1.165 182 A CA -0.019 51.642 52.037 -0.627 0.000 0.806 182 A CB 0.064 18.575 19.000 -0.815 0.000 0.847 182 A HN 0.176 nan 8.150 nan 0.000 0.482 183 W N -0.979 120.341 121.300 0.033 0.000 2.785 183 W HA 0.469 5.125 4.660 -0.006 0.000 0.333 183 W C 0.296 176.830 176.519 0.025 0.000 1.062 183 W CA -0.991 56.378 57.345 0.040 0.000 1.233 183 W CB 0.974 30.473 29.460 0.065 0.000 1.413 183 W HN -0.062 nan 8.180 nan 0.000 0.489 184 N N 0.588 119.438 118.700 0.250 0.000 2.331 184 N HA -0.019 4.717 4.740 -0.008 0.000 0.180 184 N C -0.026 175.566 175.510 0.138 0.000 1.019 184 N CA 0.695 53.827 53.050 0.135 0.000 0.881 184 N CB 0.232 38.770 38.487 0.086 0.000 0.972 184 N HN 0.177 nan 8.380 nan 0.000 0.435 185 S N 0.237 116.048 115.700 0.184 0.000 2.599 185 S HA 0.520 4.985 4.470 -0.008 0.000 0.287 185 S C -2.690 171.975 174.600 0.107 0.000 1.105 185 S CA -1.093 57.186 58.200 0.131 0.000 0.899 185 S CB 2.364 65.644 63.200 0.134 0.000 1.100 185 S HN -0.094 nan 8.310 nan 0.000 0.482 186 P HA 0.240 nan 4.420 nan 0.000 0.267 186 P C -1.019 176.160 177.300 -0.203 0.000 1.209 186 P CA -0.032 63.019 63.100 -0.082 0.000 0.763 186 P CB 0.208 31.836 31.700 -0.119 0.000 0.816 187 L N 3.926 124.986 121.223 -0.272 0.000 2.379 187 L HA 0.338 4.673 4.340 -0.008 0.000 0.269 187 L C 0.280 176.854 176.870 -0.493 0.000 1.084 187 L CA -0.657 53.988 54.840 -0.325 0.000 0.802 187 L CB 0.602 42.434 42.059 -0.377 0.000 1.175 187 L HN 0.485 nan 8.230 nan 0.000 0.448 188 H N 0.144 119.108 119.070 -0.176 0.000 2.736 188 H HA 0.165 4.715 4.556 -0.009 0.000 0.271 188 H C -0.330 174.909 175.328 -0.147 0.000 1.184 188 H CA -0.568 55.394 56.048 -0.144 0.000 1.378 188 H CB 0.977 30.651 29.762 -0.146 0.000 1.428 188 H HN 0.573 nan 8.280 nan 0.000 0.500 189 C N 3.378 122.643 119.300 -0.059 0.000 2.378 189 C HA -0.098 4.357 4.460 -0.008 0.000 0.395 189 C C 2.352 177.320 174.990 -0.037 0.000 1.476 189 C CA 0.315 59.305 59.018 -0.046 0.000 1.541 189 C CB -0.391 27.298 27.740 -0.086 0.000 2.524 189 C HN 1.063 nan 8.230 nan 0.000 0.595 190 K N 4.078 124.463 120.400 -0.025 0.000 2.127 190 K HA -0.194 4.121 4.320 -0.008 0.000 0.208 190 K C 1.953 178.553 176.600 0.001 0.000 1.047 190 K CA 2.106 58.381 56.287 -0.020 0.000 0.927 190 K CB -0.261 32.240 32.500 0.002 0.000 0.716 190 K HN 0.892 nan 8.250 nan 0.000 0.450 191 A N 0.917 123.749 122.820 0.020 0.000 2.015 191 A HA -0.125 4.190 4.320 -0.008 0.000 0.219 191 A C 1.593 179.161 177.584 -0.028 0.000 1.163 191 A CA 1.378 53.425 52.037 0.017 0.000 0.646 191 A CB -0.256 18.769 19.000 0.042 0.000 0.806 191 A HN 0.489 nan 8.150 nan 0.000 0.448 192 E N 0.047 120.216 120.200 -0.051 0.000 2.427 192 E HA -0.053 4.292 4.350 -0.008 0.000 0.196 192 E C 0.020 176.598 176.600 -0.037 0.000 1.028 192 E CA 0.570 56.936 56.400 -0.056 0.000 0.864 192 E CB 0.083 29.740 29.700 -0.072 0.000 0.813 192 E HN 0.902 nan 8.360 nan 0.000 0.514 193 E N 1.476 121.656 120.200 -0.033 0.000 2.165 193 E HA 0.241 4.587 4.350 -0.008 0.000 0.266 193 E C -0.503 176.078 176.600 -0.031 0.000 0.889 193 E CA -0.660 55.719 56.400 -0.035 0.000 0.756 193 E CB 1.094 30.766 29.700 -0.047 0.000 1.131 193 E HN -0.008 nan 8.360 nan 0.000 0.411 194 Q N 0.000 119.783 119.800 -0.029 0.000 2.315 194 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 194 Q CA 0.000 55.788 55.803 -0.024 0.000 1.022 194 Q CB 0.000 28.726 28.738 -0.021 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481