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_D 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 3.961 3.960 0.002 0.000 0.244 113 G C 0.000 174.890 174.900 -0.017 0.000 0.946 113 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 114 S N -0.639 115.051 115.700 -0.017 0.000 2.537 114 S HA 0.564 5.035 4.470 0.002 0.000 0.301 114 S C 1.229 175.778 174.600 -0.084 0.000 1.092 114 S CA -0.004 58.184 58.200 -0.021 0.000 1.048 114 S CB 1.638 64.862 63.200 0.039 0.000 1.053 114 S HN 1.929 nan 8.310 nan 0.000 0.501 115 V N -0.414 119.375 119.914 -0.209 0.000 3.444 115 V HA 0.135 4.256 4.120 0.002 0.000 0.271 115 V C 0.913 176.748 176.094 -0.432 0.000 1.188 115 V CA 0.893 62.989 62.300 -0.342 0.000 1.168 115 V CB -1.442 30.121 31.823 -0.433 0.000 0.810 115 V HN 0.956 nan 8.190 nan 0.000 0.500 116 H N -0.204 118.841 119.070 -0.041 0.000 2.755 116 H HA 0.414 4.971 4.556 0.001 0.000 0.273 116 H C 0.529 175.888 175.328 0.052 0.000 1.055 116 H CA -0.389 55.644 56.048 -0.025 0.000 1.191 116 H CB 0.485 30.212 29.762 -0.059 0.000 1.536 116 H HN 0.471 nan 8.280 nan 0.000 0.529 117 K N 1.419 121.869 120.400 0.082 0.000 2.382 117 K HA 0.013 4.334 4.320 0.002 0.000 0.275 117 K C 0.284 176.916 176.600 0.054 0.000 1.009 117 K CA 0.163 56.456 56.287 0.010 0.000 0.970 117 K CB 0.288 32.769 32.500 -0.031 0.000 0.934 117 K HN 0.470 nan 8.250 nan 0.000 0.479 118 H N -1.382 117.708 119.070 0.034 0.000 2.885 118 H HA 0.193 4.750 4.556 0.002 0.000 0.237 118 H C -0.851 174.491 175.328 0.024 0.000 1.229 118 H CA -0.706 55.359 56.048 0.028 0.000 0.947 118 H CB -0.265 29.520 29.762 0.039 0.000 2.223 118 H HN 0.257 nan 8.280 nan 0.000 0.628 119 T N 1.062 115.550 114.554 -0.110 0.000 2.908 119 T HA 0.347 4.698 4.350 0.002 0.000 0.301 119 T C 1.522 176.232 174.700 0.016 0.000 1.019 119 T CA 1.449 63.505 62.100 -0.073 0.000 1.152 119 T CB 0.531 69.357 68.868 -0.070 0.000 0.966 119 T HN 1.022 nan 8.240 nan 0.000 0.540 120 G N 2.874 111.696 108.800 0.037 0.000 2.176 120 G HA2 -0.209 3.752 3.960 0.002 0.000 0.232 120 G HA3 -0.209 3.752 3.960 0.002 0.000 0.232 120 G C 0.073 175.017 174.900 0.074 0.000 0.986 120 G CA 0.157 45.285 45.100 0.047 0.000 0.643 120 G HN 1.016 nan 8.290 nan 0.000 0.522 121 R N -0.927 119.650 120.500 0.129 0.000 2.762 121 R HA 0.587 4.928 4.340 0.002 0.000 0.271 121 R C -0.316 176.104 176.300 0.201 0.000 1.038 121 R CA -0.571 55.608 56.100 0.130 0.000 0.906 121 R CB -0.032 30.324 30.300 0.092 0.000 1.259 121 R HN 0.247 nan 8.270 nan 0.000 0.457 122 N N -0.026 118.726 118.700 0.086 0.000 2.467 122 N HA 0.003 4.744 4.740 0.002 0.000 0.262 122 N C 0.536 175.864 175.510 -0.304 0.000 1.234 122 N CA -0.295 52.745 53.050 -0.015 0.000 0.952 122 N CB 1.447 39.934 38.487 0.000 0.000 1.158 122 N HN 0.729 nan 8.380 nan 0.000 0.463 123 C N 1.263 120.142 119.300 -0.702 0.000 2.455 123 C HA 0.113 4.574 4.460 0.002 0.000 0.281 123 C C 1.957 176.780 174.990 -0.278 0.000 1.237 123 C CA 2.061 60.600 59.018 -0.799 0.000 1.726 123 C CB -1.954 25.448 27.740 -0.562 0.000 2.068 123 C HN 0.989 nan 8.230 nan 0.000 0.466 124 G N 0.674 109.376 108.800 -0.163 0.000 2.155 124 G HA2 -0.320 3.641 3.960 0.002 0.000 0.257 124 G HA3 -0.320 3.641 3.960 0.002 0.000 0.257 124 G C 0.379 175.201 174.900 -0.130 0.000 0.983 124 G CA 0.653 45.693 45.100 -0.100 0.000 0.676 124 G HN 0.999 nan 8.290 nan 0.000 0.528 125 R N 0.634 121.021 120.500 -0.187 0.000 2.502 125 R HA 0.279 4.620 4.340 0.002 0.000 0.292 125 R C 0.610 176.650 176.300 -0.434 0.000 0.998 125 R CA 0.183 56.123 56.100 -0.267 0.000 1.056 125 R CB 0.257 30.393 30.300 -0.274 0.000 0.939 125 R HN 0.309 nan 8.270 nan 0.000 0.411 126 K N 5.115 125.345 120.400 -0.283 0.000 2.258 126 K HA 0.102 4.423 4.320 0.002 0.000 0.284 126 K C -1.012 175.433 176.600 -0.259 0.000 1.051 126 K CA -0.420 55.735 56.287 -0.220 0.000 0.923 126 K CB 0.478 32.938 32.500 -0.068 0.000 1.046 126 K HN 0.332 nan 8.250 nan 0.000 0.474 127 F N 3.504 123.481 119.950 0.046 0.000 2.484 127 F HA 0.159 4.686 4.527 0.001 0.000 0.360 127 F C 0.840 176.658 175.800 0.030 0.000 1.101 127 F CA -0.051 57.975 58.000 0.043 0.000 1.251 127 F CB 0.608 39.629 39.000 0.034 0.000 1.132 127 F HN 0.301 nan 8.300 nan 0.000 0.570 128 K N 3.329 123.849 120.400 0.201 0.000 2.118 128 K HA 0.372 4.693 4.320 0.002 0.000 0.264 128 K C -0.320 176.346 176.600 0.110 0.000 1.000 128 K CA -0.917 55.441 56.287 0.119 0.000 0.929 128 K CB 0.930 33.483 32.500 0.088 0.000 1.021 128 K HN 0.329 nan 8.250 nan 0.000 0.463 129 I N 1.961 122.569 120.570 0.063 0.000 2.752 129 I HA -0.109 4.062 4.170 0.002 0.000 0.289 129 I C 1.512 177.647 176.117 0.030 0.000 1.197 129 I CA 1.262 62.584 61.300 0.035 0.000 1.432 129 I CB -0.683 37.322 38.000 0.009 0.000 1.359 129 I HN 1.090 nan 8.210 nan 0.000 0.571 130 G N 5.117 113.925 108.800 0.013 0.000 2.217 130 G HA2 -0.223 3.739 3.960 0.002 0.000 0.246 130 G HA3 -0.223 3.739 3.960 0.002 0.000 0.246 130 G C 0.263 175.161 174.900 -0.003 0.000 0.990 130 G CA -0.268 44.832 45.100 0.000 0.000 0.627 130 G HN 0.623 nan 8.290 nan 0.000 0.522 131 E N 2.343 122.560 120.200 0.029 0.000 2.354 131 E HA 0.390 4.741 4.350 0.002 0.000 0.269 131 E C -2.113 174.447 176.600 -0.067 0.000 1.036 131 E CA -1.534 54.892 56.400 0.045 0.000 0.876 131 E CB 1.299 31.110 29.700 0.184 0.000 1.009 131 E HN 0.249 nan 8.360 nan 0.000 0.416 132 P HA 0.125 nan 4.420 nan 0.000 0.278 132 P C -0.861 176.186 177.300 -0.422 0.000 1.238 132 P CA -0.077 62.842 63.100 -0.301 0.000 0.794 132 P CB 0.548 32.063 31.700 -0.307 0.000 0.955 133 L N 0.264 121.096 121.223 -0.652 0.000 2.424 133 L HA 0.653 4.994 4.340 0.002 0.000 0.258 133 L C -1.299 175.235 176.870 -0.560 0.000 0.995 133 L CA -1.263 53.193 54.840 -0.640 0.000 0.821 133 L CB 1.732 43.085 42.059 -1.176 0.000 1.383 133 L HN 0.194 nan 8.230 nan 0.000 0.410 134 Y N 0.325 120.525 120.300 -0.168 0.000 2.364 134 Y HA 0.683 5.234 4.550 0.001 0.000 0.340 134 Y C -0.097 175.809 175.900 0.011 0.000 0.975 134 Y CA -0.602 57.399 58.100 -0.165 0.000 1.089 134 Y CB 2.163 40.414 38.460 -0.348 0.000 1.192 134 Y HN 0.450 nan 8.280 nan 0.000 0.454 135 R N 1.706 122.281 120.500 0.125 0.000 2.637 135 R HA 0.649 4.990 4.340 0.002 0.000 0.291 135 R C -1.504 174.925 176.300 0.215 0.000 0.963 135 R CA -0.732 55.486 56.100 0.196 0.000 0.901 135 R CB 1.966 32.336 30.300 0.117 0.000 1.160 135 R HN 0.753 nan 8.270 nan 0.000 0.457 136 C N 2.721 122.197 119.300 0.293 0.000 2.369 136 C HA 0.278 4.740 4.460 0.002 0.000 0.322 136 C C 1.565 176.744 174.990 0.314 0.000 1.258 136 C CA -0.480 58.714 59.018 0.293 0.000 1.487 136 C CB 0.270 28.168 27.740 0.263 0.000 2.165 136 C HN 1.059 nan 8.230 nan 0.000 0.483 137 H N 2.381 121.567 119.070 0.194 0.000 2.353 137 H HA -0.057 4.500 4.556 0.002 0.000 0.300 137 H C 1.613 177.005 175.328 0.106 0.000 1.090 137 H CA 2.761 58.882 56.048 0.121 0.000 1.327 137 H CB 0.439 30.241 29.762 0.067 0.000 1.383 137 H HN 0.842 nan 8.280 nan 0.000 0.508 138 E N -1.131 119.088 120.200 0.032 0.000 2.112 138 E HA -0.039 4.312 4.350 0.002 0.000 0.190 138 E C 2.336 178.969 176.600 0.054 0.000 0.979 138 E CA 1.173 57.512 56.400 -0.100 0.000 0.814 138 E CB -0.106 29.380 29.700 -0.357 0.000 0.762 138 E HN 0.448 nan 8.360 nan 0.000 0.460 139 C N 0.101 119.562 119.300 0.268 0.000 2.507 139 C HA 0.268 4.729 4.460 0.002 0.000 0.280 139 C C 1.541 176.842 174.990 0.518 0.000 1.345 139 C CA 0.060 59.328 59.018 0.417 0.000 1.736 139 C CB -0.807 27.256 27.740 0.539 0.000 2.060 139 C HN 0.373 nan 8.230 nan 0.000 0.498 140 G N -0.604 108.463 108.800 0.446 0.000 2.378 140 G HA2 0.289 4.250 3.960 0.002 0.000 0.255 140 G HA3 0.289 4.250 3.960 0.002 0.000 0.255 140 G C 0.744 175.644 174.900 -0.001 0.000 1.270 140 G CA -0.203 45.017 45.100 0.200 0.000 0.876 140 G HN 0.479 nan 8.290 nan 0.000 0.521 141 C N 1.466 120.687 119.300 -0.132 0.000 2.429 141 C HA 0.082 4.543 4.460 0.002 0.000 0.277 141 C C 1.151 176.086 174.990 -0.090 0.000 1.262 141 C CA 1.243 60.198 59.018 -0.105 0.000 1.733 141 C CB -0.973 26.681 27.740 -0.142 0.000 2.010 141 C HN 0.899 nan 8.230 nan 0.000 0.483 142 D N -2.295 118.040 120.400 -0.110 0.000 2.664 142 D HA 0.180 4.821 4.640 0.002 0.000 0.292 142 D C -0.346 175.925 176.300 -0.049 0.000 1.214 142 D CA -0.597 53.364 54.000 -0.064 0.000 0.932 142 D CB -0.071 40.692 40.800 -0.062 0.000 1.420 142 D HN -0.176 nan 8.370 nan 0.000 0.471 143 D N -0.787 119.603 120.400 -0.016 0.000 2.378 143 D HA -0.071 4.570 4.640 0.002 0.000 0.222 143 D C 1.280 177.574 176.300 -0.010 0.000 0.980 143 D CA 1.375 55.378 54.000 0.005 0.000 0.907 143 D CB 0.012 40.819 40.800 0.011 0.000 0.899 143 D HN 0.584 nan 8.370 nan 0.000 0.527 144 T N -2.334 112.197 114.554 -0.038 0.000 3.129 144 T HA 0.025 4.376 4.350 0.002 0.000 0.251 144 T C 0.990 175.656 174.700 -0.057 0.000 1.117 144 T CA -0.280 61.800 62.100 -0.034 0.000 1.034 144 T CB -0.374 68.472 68.868 -0.038 0.000 0.968 144 T HN -0.050 nan 8.240 nan 0.000 0.526 145 C N 3.564 122.787 119.300 -0.127 0.000 2.281 145 C HA 0.773 5.234 4.460 0.002 0.000 0.336 145 C C 0.547 175.548 174.990 0.019 0.000 1.217 145 C CA -1.235 57.608 59.018 -0.291 0.000 1.730 145 C CB -0.863 26.433 27.740 -0.739 0.000 2.338 145 C HN 0.583 nan 8.230 nan 0.000 0.521 146 V N 3.030 123.091 119.914 0.245 0.000 3.102 146 V HA 0.823 4.944 4.120 0.002 0.000 0.312 146 V C -0.980 175.493 176.094 0.631 0.000 1.135 146 V CA -0.869 61.691 62.300 0.434 0.000 1.022 146 V CB 1.895 33.864 31.823 0.243 0.000 1.056 146 V HN 0.667 nan 8.190 nan 0.000 0.436 147 L N 2.341 123.893 121.223 0.549 0.000 2.381 147 L HA 0.705 5.046 4.340 0.002 0.000 0.268 147 L C 0.216 177.428 176.870 0.569 0.000 0.997 147 L CA -0.549 54.593 54.840 0.502 0.000 0.818 147 L CB 1.997 44.285 42.059 0.381 0.000 1.310 147 L HN 1.161 nan 8.230 nan 0.000 0.416 148 C N 0.729 120.350 119.300 0.534 0.000 2.480 148 C HA 0.364 4.825 4.460 0.002 0.000 0.358 148 C C 1.802 176.949 174.990 0.261 0.000 1.309 148 C CA -0.627 58.720 59.018 0.548 0.000 2.465 148 C CB 0.521 28.474 27.740 0.355 0.000 2.379 148 C HN 0.986 nan 8.230 nan 0.000 0.642 149 I N 0.827 121.467 120.570 0.116 0.000 2.614 149 I HA -0.131 4.040 4.170 0.002 0.000 0.258 149 I C 2.141 178.109 176.117 -0.249 0.000 1.189 149 I CA 1.191 62.423 61.300 -0.113 0.000 1.462 149 I CB -0.342 37.599 38.000 -0.099 0.000 1.092 149 I HN 0.729 nan 8.210 nan 0.000 0.442 150 H N -1.036 118.028 119.070 -0.010 0.000 2.535 150 H HA 0.030 4.587 4.556 0.001 0.000 0.273 150 H C 2.112 177.452 175.328 0.019 0.000 0.983 150 H CA 1.071 57.065 56.048 -0.090 0.000 1.238 150 H CB 0.024 29.572 29.762 -0.358 0.000 1.412 150 H HN 0.456 nan 8.280 nan 0.000 0.562 151 C N -0.064 119.324 119.300 0.146 0.000 2.563 151 C HA 0.119 4.580 4.460 0.002 0.000 0.346 151 C C 1.265 176.292 174.990 0.062 0.000 1.334 151 C CA -0.713 58.390 59.018 0.142 0.000 1.938 151 C CB -0.646 27.217 27.740 0.204 0.000 2.445 151 C HN 0.330 nan 8.230 nan 0.000 0.541 152 F N 3.663 123.539 119.950 -0.124 0.000 2.593 152 F HA 0.146 4.674 4.527 0.001 0.000 0.393 152 F C 0.257 175.971 175.800 -0.144 0.000 1.037 152 F CA 0.530 58.404 58.000 -0.210 0.000 1.195 152 F CB 0.101 38.751 39.000 -0.584 0.000 1.034 152 F HN 0.209 nan 8.300 nan 0.000 0.552 153 N N 8.559 126.873 118.700 -0.643 0.000 2.511 153 N HA 0.334 5.075 4.740 0.002 0.000 0.249 153 N C -2.101 173.033 175.510 -0.626 0.000 0.971 153 N CA -2.495 50.278 53.050 -0.461 0.000 0.938 153 N CB 1.668 39.979 38.487 -0.293 0.000 1.131 153 N HN 0.218 nan 8.380 nan 0.000 0.505 154 P HA -0.142 nan 4.420 nan 0.000 0.217 154 P C 0.674 177.842 177.300 -0.220 0.000 1.148 154 P CA 1.532 64.520 63.100 -0.185 0.000 0.828 154 P CB 0.431 32.133 31.700 0.004 0.000 0.783 155 K N -0.795 119.459 120.400 -0.244 0.000 2.147 155 K HA -0.134 4.187 4.320 0.002 0.000 0.205 155 K C 1.540 177.926 176.600 -0.355 0.000 1.049 155 K CA 1.283 57.424 56.287 -0.244 0.000 0.936 155 K CB -0.445 31.927 32.500 -0.212 0.000 0.722 155 K HN 0.146 nan 8.250 nan 0.000 0.446 156 D N -0.181 119.902 120.400 -0.529 0.000 2.269 156 D HA -0.083 4.558 4.640 0.002 0.000 0.208 156 D C 0.709 176.364 176.300 -1.074 0.000 0.963 156 D CA 1.070 54.605 54.000 -0.776 0.000 0.864 156 D CB 0.145 40.324 40.800 -1.034 0.000 0.936 156 D HN 0.376 nan 8.370 nan 0.000 0.505 157 H N -0.571 118.196 119.070 -0.506 0.000 2.549 157 H HA 0.212 4.769 4.556 0.001 0.000 0.253 157 H C -0.075 175.026 175.328 -0.378 0.000 1.170 157 H CA -0.267 55.417 56.048 -0.607 0.000 0.943 157 H CB 0.396 30.044 29.762 -0.190 0.000 1.849 157 H HN -0.154 nan 8.280 nan 0.000 0.603 158 V N 2.328 122.065 119.914 -0.296 0.000 2.452 158 V HA -0.134 3.987 4.120 0.002 0.000 0.286 158 V C 0.536 176.618 176.094 -0.019 0.000 0.995 158 V CA 0.633 62.862 62.300 -0.117 0.000 1.116 158 V CB -0.970 30.786 31.823 -0.113 0.000 0.954 158 V HN 0.766 nan 8.190 nan 0.000 0.473 159 N N 2.906 121.637 118.700 0.051 0.000 2.740 159 N HA -0.176 4.565 4.740 0.002 0.000 0.248 159 N C -0.031 175.623 175.510 0.240 0.000 1.062 159 N CA 0.400 53.507 53.050 0.096 0.000 0.704 159 N CB -1.050 37.480 38.487 0.072 0.000 0.968 159 N HN 0.857 nan 8.380 nan 0.000 0.547 160 H N -0.486 118.615 119.070 0.052 0.000 2.615 160 H HA 0.280 4.838 4.556 0.002 0.000 0.346 160 H C -0.047 175.300 175.328 0.032 0.000 1.200 160 H CA -0.835 55.282 56.048 0.114 0.000 1.264 160 H CB 1.055 30.963 29.762 0.243 0.000 1.699 160 H HN 0.181 nan 8.280 nan 0.000 0.567 161 H N 1.433 120.653 119.070 0.250 0.000 2.820 161 H HA 0.174 4.732 4.556 0.002 0.000 0.278 161 H C -0.622 174.816 175.328 0.184 0.000 1.142 161 H CA -0.255 55.898 56.048 0.174 0.000 1.346 161 H CB 0.436 30.269 29.762 0.118 0.000 1.438 161 H HN 0.093 nan 8.280 nan 0.000 0.473 162 V N 3.384 123.429 119.914 0.219 0.000 2.581 162 V HA 0.215 4.337 4.120 0.002 0.000 0.303 162 V C 0.215 176.358 176.094 0.082 0.000 1.041 162 V CA -0.524 61.876 62.300 0.167 0.000 0.907 162 V CB 2.039 33.966 31.823 0.173 0.000 0.994 162 V HN 0.830 nan 8.190 nan 0.000 0.442 163 C N 2.679 122.002 119.300 0.039 0.000 2.441 163 C HA 0.650 5.111 4.460 0.002 0.000 0.318 163 C C 0.495 175.397 174.990 -0.146 0.000 1.222 163 C CA -0.759 58.238 59.018 -0.035 0.000 1.474 163 C CB 1.448 29.180 27.740 -0.014 0.000 2.125 163 C HN 0.977 nan 8.230 nan 0.000 0.479 164 T N 0.024 114.439 114.554 -0.231 0.000 2.771 164 T HA 0.484 4.835 4.350 0.002 0.000 0.291 164 T C -0.605 173.912 174.700 -0.305 0.000 0.954 164 T CA -0.342 61.503 62.100 -0.426 0.000 1.045 164 T CB 0.623 69.183 68.868 -0.514 0.000 0.917 164 T HN 0.567 nan 8.240 nan 0.000 0.484 165 D N 2.281 122.480 120.400 -0.336 0.000 2.277 165 D HA 0.476 5.117 4.640 0.002 0.000 0.250 165 D C -0.039 176.092 176.300 -0.282 0.000 1.032 165 D CA -0.664 53.185 54.000 -0.251 0.000 0.947 165 D CB 1.208 41.877 40.800 -0.217 0.000 1.159 165 D HN 0.428 nan 8.370 nan 0.000 0.460 166 I N 1.117 121.570 120.570 -0.194 0.000 2.389 166 I HA 0.099 4.270 4.170 0.002 0.000 0.288 166 I C 0.376 176.419 176.117 -0.124 0.000 0.999 166 I CA -0.795 60.406 61.300 -0.165 0.000 1.129 166 I CB 1.152 39.084 38.000 -0.112 0.000 1.288 166 I HN 0.361 nan 8.210 nan 0.000 0.444 167 C N 7.223 126.447 119.300 -0.127 0.000 2.590 167 C HA 0.334 4.795 4.460 0.002 0.000 0.411 167 C C 1.213 176.195 174.990 -0.013 0.000 1.420 167 C CA 0.315 59.297 59.018 -0.061 0.000 1.643 167 C CB -1.100 26.645 27.740 0.009 0.000 2.528 167 C HN 0.995 nan 8.230 nan 0.000 0.606 168 T N 2.180 116.740 114.554 0.011 0.000 2.807 168 T HA 0.444 4.795 4.350 0.002 0.000 0.277 168 T C 0.692 175.384 174.700 -0.013 0.000 1.006 168 T CA -0.494 61.615 62.100 0.015 0.000 1.006 168 T CB 0.959 69.870 68.868 0.072 0.000 1.274 168 T HN 0.568 nan 8.240 nan 0.000 0.569 169 E N -0.287 119.844 120.200 -0.115 0.000 2.333 169 E HA 0.109 4.460 4.350 0.002 0.000 0.198 169 E C 0.935 177.379 176.600 -0.259 0.000 1.007 169 E CA 1.000 57.263 56.400 -0.228 0.000 0.845 169 E CB -0.456 29.024 29.700 -0.366 0.000 0.766 169 E HN 0.623 nan 8.360 nan 0.000 0.507 170 F N 0.126 120.079 119.950 0.005 0.000 2.664 170 F HA 0.091 4.619 4.527 0.002 0.000 0.296 170 F C 0.827 176.632 175.800 0.007 0.000 1.125 170 F CA 0.286 58.288 58.000 0.003 0.000 1.444 170 F CB -0.256 38.741 39.000 -0.005 0.000 1.114 170 F HN -0.296 nan 8.300 nan 0.000 0.576 171 T N 0.492 115.143 114.554 0.161 0.000 2.902 171 T HA 0.072 4.423 4.350 0.002 0.000 0.301 171 T C 1.274 176.042 174.700 0.114 0.000 1.012 171 T CA 0.653 62.819 62.100 0.110 0.000 1.151 171 T CB 0.729 69.639 68.868 0.069 0.000 0.946 171 T HN 0.318 nan 8.240 nan 0.000 0.542 172 S N 1.465 117.230 115.700 0.108 0.000 2.549 172 S HA 0.279 4.750 4.470 0.002 0.000 0.225 172 S C 1.218 175.889 174.600 0.118 0.000 1.039 172 S CA -0.293 57.968 58.200 0.101 0.000 0.942 172 S CB 0.239 63.486 63.200 0.079 0.000 0.881 172 S HN 0.791 nan 8.310 nan 0.000 0.503 173 G N 3.317 112.203 108.800 0.143 0.000 2.343 173 G HA2 0.489 4.450 3.960 0.002 0.000 0.254 173 G HA3 0.489 4.450 3.960 0.002 0.000 0.254 173 G C 0.101 175.187 174.900 0.310 0.000 1.277 173 G CA -0.629 44.583 45.100 0.186 0.000 0.909 173 G HN 0.687 nan 8.290 nan 0.000 0.502 174 I N 0.456 121.140 120.570 0.191 0.000 2.797 174 I HA 0.466 4.637 4.170 0.002 0.000 0.310 174 I C 0.652 176.875 176.117 0.178 0.000 0.990 174 I CA -1.210 60.152 61.300 0.102 0.000 1.228 174 I CB 1.244 39.240 38.000 -0.005 0.000 1.406 174 I HN 0.393 nan 8.210 nan 0.000 0.534 175 C N 4.301 123.616 119.300 0.026 0.000 2.633 175 C HA 0.070 4.531 4.460 0.002 0.000 0.415 175 C C 1.154 176.250 174.990 0.176 0.000 1.393 175 C CA 0.013 59.141 59.018 0.184 0.000 1.700 175 C CB -1.044 26.732 27.740 0.060 0.000 2.541 175 C HN 0.877 nan 8.230 nan 0.000 0.603 176 D N 3.364 123.965 120.400 0.334 0.000 2.340 176 D HA 0.060 4.702 4.640 0.002 0.000 0.217 176 D C 0.828 177.465 176.300 0.561 0.000 1.081 176 D CA 0.111 54.318 54.000 0.345 0.000 0.842 176 D CB -0.027 40.900 40.800 0.212 0.000 0.934 176 D HN 0.719 nan 8.370 nan 0.000 0.511 177 C N 0.898 120.448 119.300 0.417 0.000 2.523 177 C HA 0.294 4.755 4.460 0.002 0.000 0.406 177 C C 1.976 177.129 174.990 0.271 0.000 1.449 177 C CA 1.499 60.691 59.018 0.290 0.000 1.588 177 C CB -1.254 26.617 27.740 0.218 0.000 2.514 177 C HN 0.750 nan 8.230 nan 0.000 0.606 178 G N 4.737 113.714 108.800 0.296 0.000 2.179 178 G HA2 -0.215 3.746 3.960 0.002 0.000 0.260 178 G HA3 -0.215 3.746 3.960 0.002 0.000 0.260 178 G C -0.114 174.911 174.900 0.209 0.000 0.977 178 G CA 0.521 45.776 45.100 0.258 0.000 0.641 178 G HN 0.945 nan 8.290 nan 0.000 0.533 179 D N 0.773 121.325 120.400 0.254 0.000 2.456 179 D HA 0.441 5.082 4.640 0.002 0.000 0.219 179 D C 1.523 177.945 176.300 0.203 0.000 1.126 179 D CA -0.569 53.532 54.000 0.168 0.000 0.890 179 D CB 0.481 41.342 40.800 0.102 0.000 1.025 179 D HN 0.153 nan 8.370 nan 0.000 0.511 180 E N 2.427 122.723 120.200 0.160 0.000 2.204 180 E HA -0.167 4.184 4.350 0.002 0.000 0.195 180 E C 1.043 177.704 176.600 0.101 0.000 0.990 180 E CA 0.789 57.290 56.400 0.167 0.000 0.821 180 E CB 0.241 30.003 29.700 0.103 0.000 0.750 180 E HN 0.685 nan 8.360 nan 0.000 0.477 181 E N 0.015 120.231 120.200 0.026 0.000 2.418 181 E HA -0.041 4.311 4.350 0.002 0.000 0.197 181 E C 1.551 178.072 176.600 -0.131 0.000 1.026 181 E CA 0.587 56.968 56.400 -0.032 0.000 0.862 181 E CB 0.107 29.787 29.700 -0.032 0.000 0.799 181 E HN 0.152 nan 8.360 nan 0.000 0.518 182 A N -0.002 122.657 122.820 -0.269 0.000 2.238 182 A HA 0.052 4.373 4.320 0.002 0.000 0.210 182 A C -0.216 176.799 177.584 -0.949 0.000 1.179 182 A CA -0.001 51.629 52.037 -0.679 0.000 0.827 182 A CB 0.006 18.463 19.000 -0.905 0.000 0.856 182 A HN 0.173 nan 8.150 nan 0.000 0.488 183 W N -1.580 119.744 121.300 0.041 0.000 2.844 183 W HA 0.467 5.129 4.660 0.002 0.000 0.340 183 W C 0.335 176.873 176.519 0.031 0.000 1.093 183 W CA -0.885 56.488 57.345 0.048 0.000 1.212 183 W CB 1.045 30.539 29.460 0.058 0.000 1.422 183 W HN 0.044 nan 8.180 nan 0.000 0.515 184 N N 0.588 119.455 118.700 0.278 0.000 2.467 184 N HA 0.001 4.742 4.740 0.002 0.000 0.184 184 N C -0.107 175.485 175.510 0.138 0.000 1.106 184 N CA 0.396 53.536 53.050 0.152 0.000 0.892 184 N CB 0.258 38.810 38.487 0.108 0.000 0.969 184 N HN 0.349 nan 8.380 nan 0.000 0.454 185 S N -0.691 115.112 115.700 0.172 0.000 2.565 185 S HA 0.413 4.884 4.470 0.002 0.000 0.269 185 S C -3.113 171.517 174.600 0.050 0.000 1.153 185 S CA -1.461 56.799 58.200 0.099 0.000 0.835 185 S CB 1.690 64.946 63.200 0.093 0.000 1.122 185 S HN -0.180 nan 8.310 nan 0.000 0.462 186 P HA 0.297 nan 4.420 nan 0.000 0.271 186 P C -0.803 176.282 177.300 -0.360 0.000 1.226 186 P CA -0.193 62.810 63.100 -0.162 0.000 0.765 186 P CB 0.252 31.856 31.700 -0.159 0.000 0.835 187 L N 4.179 125.147 121.223 -0.426 0.000 2.375 187 L HA 0.358 4.699 4.340 0.002 0.000 0.268 187 L C 0.395 176.854 176.870 -0.685 0.000 1.058 187 L CA -0.810 53.727 54.840 -0.505 0.000 0.803 187 L CB 0.481 42.241 42.059 -0.499 0.000 1.212 187 L HN 0.462 nan 8.230 nan 0.000 0.451 188 H N -0.183 118.757 119.070 -0.216 0.000 2.786 188 H HA 0.176 4.733 4.556 0.002 0.000 0.284 188 H C -0.494 174.739 175.328 -0.158 0.000 1.104 188 H CA -0.557 55.393 56.048 -0.164 0.000 1.339 188 H CB 1.171 30.838 29.762 -0.158 0.000 1.427 188 H HN 0.564 nan 8.280 nan 0.000 0.497 189 C N 3.954 123.218 119.300 -0.060 0.000 2.523 189 C HA -0.065 4.396 4.460 0.002 0.000 0.406 189 C C 2.196 177.167 174.990 -0.032 0.000 1.449 189 C CA 0.239 59.229 59.018 -0.047 0.000 1.588 189 C CB -0.626 27.059 27.740 -0.090 0.000 2.514 189 C HN 1.030 nan 8.230 nan 0.000 0.606 190 K N 3.993 124.381 120.400 -0.021 0.000 2.152 190 K HA -0.133 4.188 4.320 0.002 0.000 0.206 190 K C 1.999 178.610 176.600 0.019 0.000 1.048 190 K CA 1.722 58.002 56.287 -0.012 0.000 0.933 190 K CB -0.169 32.327 32.500 -0.005 0.000 0.721 190 K HN 0.895 nan 8.250 nan 0.000 0.447 191 A N 0.877 123.725 122.820 0.046 0.000 2.070 191 A HA -0.147 4.174 4.320 0.002 0.000 0.220 191 A C 1.480 179.071 177.584 0.011 0.000 1.159 191 A CA 1.377 53.454 52.037 0.066 0.000 0.656 191 A CB -0.236 18.835 19.000 0.119 0.000 0.800 191 A HN 0.436 nan 8.150 nan 0.000 0.453 192 E N -0.239 119.945 120.200 -0.026 0.000 2.478 192 E HA 0.036 4.388 4.350 0.002 0.000 0.194 192 E C 0.419 177.005 176.600 -0.024 0.000 1.045 192 E CA -0.127 56.250 56.400 -0.038 0.000 0.868 192 E CB 0.215 29.878 29.700 -0.061 0.000 0.885 192 E HN 0.703 nan 8.360 nan 0.000 0.505 193 E N 0.000 120.190 120.200 -0.017 0.000 0.000 193 E HA 0.000 4.351 4.350 0.002 0.000 0.000 193 E CA 0.000 56.388 56.400 -0.020 0.000 0.000 193 E CB 0.000 29.684 29.700 -0.027 0.000 0.000 193 E HN 0.000 nan 8.360 nan 0.000 0.000