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_F 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 3.960 3.960 0.000 0.000 0.244 113 G C 0.000 174.892 174.900 -0.014 0.000 0.946 113 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 114 S N -0.996 114.700 115.700 -0.005 0.000 2.513 114 S HA 0.297 4.767 4.470 0.000 0.000 0.276 114 S C 1.449 176.005 174.600 -0.075 0.000 1.254 114 S CA 0.091 58.284 58.200 -0.011 0.000 1.053 114 S CB 1.437 64.675 63.200 0.063 0.000 0.958 114 S HN 1.451 nan 8.310 nan 0.000 0.491 115 V N 5.314 125.109 119.914 -0.198 0.000 2.828 115 V HA -0.111 4.009 4.120 0.000 0.000 0.260 115 V C 1.015 176.921 176.094 -0.315 0.000 1.101 115 V CA 1.980 64.102 62.300 -0.297 0.000 1.123 115 V CB -0.860 30.714 31.823 -0.415 0.000 0.704 115 V HN 0.978 nan 8.190 nan 0.000 0.493 116 H N -0.658 118.394 119.070 -0.031 0.000 2.529 116 H HA 0.280 4.836 4.556 0.000 0.000 0.277 116 H C 0.747 176.128 175.328 0.089 0.000 1.004 116 H CA -0.353 55.691 56.048 -0.008 0.000 1.167 116 H CB 0.151 29.884 29.762 -0.048 0.000 1.445 116 H HN 0.379 nan 8.280 nan 0.000 0.554 117 K N 1.216 121.686 120.400 0.116 0.000 2.382 117 K HA 0.034 4.355 4.320 0.000 0.000 0.275 117 K C -0.001 176.660 176.600 0.102 0.000 1.009 117 K CA 0.189 56.508 56.287 0.053 0.000 0.970 117 K CB 0.412 32.908 32.500 -0.006 0.000 0.934 117 K HN 0.585 nan 8.250 nan 0.000 0.479 118 H N -2.273 116.824 119.070 0.045 0.000 3.043 118 H HA 0.137 4.693 4.556 0.000 0.000 0.244 118 H C -0.833 174.517 175.328 0.037 0.000 1.199 118 H CA -0.648 55.423 56.048 0.040 0.000 0.956 118 H CB -0.368 29.424 29.762 0.050 0.000 2.305 118 H HN 0.302 nan 8.280 nan 0.000 0.665 119 T N 1.041 115.501 114.554 -0.157 0.000 2.866 119 T HA 0.335 4.685 4.350 0.000 0.000 0.293 119 T C 1.565 176.267 174.700 0.004 0.000 1.005 119 T CA 1.472 63.513 62.100 -0.098 0.000 1.162 119 T CB 0.592 69.415 68.868 -0.076 0.000 0.968 119 T HN 1.014 nan 8.240 nan 0.000 0.530 120 G N 3.095 111.914 108.800 0.032 0.000 2.238 120 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 120 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 120 G C 0.102 175.051 174.900 0.081 0.000 0.996 120 G CA 0.024 45.154 45.100 0.050 0.000 0.632 120 G HN 1.001 nan 8.290 nan 0.000 0.503 121 R N -0.246 120.336 120.500 0.138 0.000 2.870 121 R HA 0.648 4.988 4.340 0.000 0.000 0.262 121 R C -0.218 176.232 176.300 0.249 0.000 1.112 121 R CA -0.519 55.672 56.100 0.152 0.000 0.976 121 R CB 0.153 30.519 30.300 0.110 0.000 1.261 121 R HN 0.245 nan 8.270 nan 0.000 0.453 122 N N -0.143 118.637 118.700 0.133 0.000 2.467 122 N HA -0.002 4.738 4.740 0.000 0.000 0.262 122 N C 0.542 175.922 175.510 -0.217 0.000 1.234 122 N CA -0.391 52.691 53.050 0.052 0.000 0.952 122 N CB 1.366 39.874 38.487 0.035 0.000 1.158 122 N HN 0.737 nan 8.380 nan 0.000 0.463 123 C N 1.058 120.008 119.300 -0.585 0.000 2.496 123 C HA 0.119 4.579 4.460 0.000 0.000 0.281 123 C C 1.916 176.749 174.990 -0.262 0.000 1.250 123 C CA 1.975 60.552 59.018 -0.735 0.000 1.717 123 C CB -1.966 25.452 27.740 -0.537 0.000 2.082 123 C HN 0.986 nan 8.230 nan 0.000 0.472 124 G N 0.889 109.602 108.800 -0.145 0.000 2.168 124 G HA2 -0.317 3.644 3.960 0.000 0.000 0.257 124 G HA3 -0.317 3.644 3.960 0.000 0.000 0.257 124 G C 0.347 175.176 174.900 -0.119 0.000 0.997 124 G CA 0.678 45.727 45.100 -0.085 0.000 0.708 124 G HN 1.014 nan 8.290 nan 0.000 0.520 125 R N 0.544 120.931 120.500 -0.188 0.000 2.522 125 R HA 0.324 4.664 4.340 0.000 0.000 0.284 125 R C 0.474 176.512 176.300 -0.437 0.000 1.032 125 R CA -0.037 55.894 56.100 -0.282 0.000 1.049 125 R CB 0.340 30.445 30.300 -0.326 0.000 0.956 125 R HN 0.242 nan 8.270 nan 0.000 0.422 126 K N 5.055 125.281 120.400 -0.290 0.000 2.258 126 K HA 0.126 4.446 4.320 0.000 0.000 0.284 126 K C -1.021 175.433 176.600 -0.243 0.000 1.051 126 K CA -0.415 55.752 56.287 -0.200 0.000 0.923 126 K CB 0.518 32.986 32.500 -0.053 0.000 1.046 126 K HN 0.374 nan 8.250 nan 0.000 0.474 127 F N 3.259 123.225 119.950 0.028 0.000 2.429 127 F HA 0.222 4.749 4.527 0.000 0.000 0.348 127 F C 0.849 176.657 175.800 0.013 0.000 1.109 127 F CA -0.261 57.754 58.000 0.024 0.000 1.232 127 F CB 0.698 39.706 39.000 0.013 0.000 1.157 127 F HN 0.259 nan 8.300 nan 0.000 0.564 128 K N 3.244 123.748 120.400 0.175 0.000 2.118 128 K HA 0.368 4.688 4.320 0.000 0.000 0.264 128 K C -0.291 176.366 176.600 0.097 0.000 1.000 128 K CA -0.868 55.481 56.287 0.103 0.000 0.929 128 K CB 0.877 33.420 32.500 0.072 0.000 1.021 128 K HN 0.361 nan 8.250 nan 0.000 0.463 129 I N 2.097 122.698 120.570 0.052 0.000 2.906 129 I HA -0.151 4.019 4.170 0.000 0.000 0.302 129 I C 1.484 177.616 176.117 0.025 0.000 1.220 129 I CA 1.326 62.642 61.300 0.027 0.000 1.441 129 I CB -0.923 37.078 38.000 0.003 0.000 1.336 129 I HN 1.097 nan 8.210 nan 0.000 0.565 130 G N 5.072 113.877 108.800 0.010 0.000 2.258 130 G HA2 -0.217 3.743 3.960 0.000 0.000 0.233 130 G HA3 -0.217 3.743 3.960 0.000 0.000 0.233 130 G C 0.241 175.138 174.900 -0.004 0.000 1.006 130 G CA -0.233 44.866 45.100 -0.002 0.000 0.620 130 G HN 0.631 nan 8.290 nan 0.000 0.511 131 E N 2.519 122.738 120.200 0.031 0.000 2.366 131 E HA 0.398 4.748 4.350 0.000 0.000 0.266 131 E C -2.164 174.411 176.600 -0.041 0.000 1.051 131 E CA -1.413 55.019 56.400 0.053 0.000 0.884 131 E CB 1.151 30.961 29.700 0.184 0.000 1.006 131 E HN 0.265 nan 8.360 nan 0.000 0.417 132 P HA 0.167 nan 4.420 nan 0.000 0.278 132 P C -1.071 175.998 177.300 -0.385 0.000 1.238 132 P CA -0.271 62.653 63.100 -0.294 0.000 0.794 132 P CB 0.726 32.208 31.700 -0.363 0.000 0.955 133 L N 3.423 124.289 121.223 -0.594 0.000 2.381 133 L HA 0.421 4.761 4.340 0.000 0.000 0.274 133 L C -0.348 176.228 176.870 -0.490 0.000 0.988 133 L CA -0.561 53.915 54.840 -0.607 0.000 0.824 133 L CB 1.228 42.819 42.059 -0.780 0.000 1.263 133 L HN 0.295 nan 8.230 nan 0.000 0.410 134 Y N 2.528 122.708 120.300 -0.201 0.000 2.361 134 Y HA 0.728 5.278 4.550 0.001 0.000 0.332 134 Y C 0.215 176.095 175.900 -0.034 0.000 1.101 134 Y CA -0.735 57.229 58.100 -0.226 0.000 1.137 134 Y CB 1.407 39.563 38.460 -0.507 0.000 1.207 134 Y HN 0.462 nan 8.280 nan 0.000 0.463 135 R N 1.715 122.292 120.500 0.128 0.000 2.575 135 R HA 0.710 5.050 4.340 0.000 0.000 0.293 135 R C -1.750 174.680 176.300 0.217 0.000 0.983 135 R CA -0.655 55.561 56.100 0.194 0.000 0.887 135 R CB 1.307 31.677 30.300 0.117 0.000 1.184 135 R HN 0.722 nan 8.270 nan 0.000 0.445 136 C N 3.286 122.761 119.300 0.292 0.000 2.298 136 C HA 0.291 4.751 4.460 0.000 0.000 0.323 136 C C 1.628 176.791 174.990 0.289 0.000 1.284 136 C CA -0.378 58.822 59.018 0.302 0.000 1.577 136 C CB 0.056 27.994 27.740 0.329 0.000 2.249 136 C HN 1.109 nan 8.230 nan 0.000 0.497 137 H N 2.675 121.852 119.070 0.178 0.000 2.319 137 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 137 H C 1.628 176.994 175.328 0.065 0.000 1.092 137 H CA 2.929 59.039 56.048 0.105 0.000 1.302 137 H CB 0.415 30.221 29.762 0.073 0.000 1.373 137 H HN 0.841 nan 8.280 nan 0.000 0.497 138 E N -0.755 119.429 120.200 -0.028 0.000 2.047 138 E HA -0.084 4.266 4.350 0.000 0.000 0.191 138 E C 2.558 179.091 176.600 -0.111 0.000 0.987 138 E CA 1.390 57.658 56.400 -0.220 0.000 0.799 138 E CB -0.410 28.903 29.700 -0.645 0.000 0.752 138 E HN 0.463 nan 8.360 nan 0.000 0.449 139 C N 0.379 119.721 119.300 0.069 0.000 2.485 139 C HA 0.219 4.680 4.460 0.000 0.000 0.278 139 C C 1.560 176.826 174.990 0.459 0.000 1.356 139 C CA 0.114 59.298 59.018 0.277 0.000 1.747 139 C CB -1.051 26.919 27.740 0.384 0.000 2.001 139 C HN 0.380 nan 8.230 nan 0.000 0.501 140 G N -0.636 108.401 108.800 0.395 0.000 2.365 140 G HA2 0.242 4.202 3.960 0.000 0.000 0.249 140 G HA3 0.242 4.202 3.960 0.000 0.000 0.249 140 G C 0.746 175.627 174.900 -0.031 0.000 1.288 140 G CA -0.226 44.975 45.100 0.168 0.000 0.887 140 G HN 0.508 nan 8.290 nan 0.000 0.524 141 C N 1.517 120.722 119.300 -0.158 0.000 2.435 141 C HA 0.094 4.554 4.460 0.000 0.000 0.279 141 C C 1.212 176.132 174.990 -0.116 0.000 1.321 141 C CA 1.117 60.058 59.018 -0.128 0.000 1.752 141 C CB -1.090 26.555 27.740 -0.157 0.000 1.959 141 C HN 0.915 nan 8.230 nan 0.000 0.500 142 D N -1.819 118.502 120.400 -0.133 0.000 2.744 142 D HA 0.220 4.861 4.640 0.000 0.000 0.304 142 D C -0.626 175.634 176.300 -0.066 0.000 1.179 142 D CA -0.546 53.401 54.000 -0.088 0.000 1.024 142 D CB -0.028 40.725 40.800 -0.078 0.000 1.453 142 D HN -0.225 nan 8.370 nan 0.000 0.529 143 D N -1.522 118.859 120.400 -0.031 0.000 2.378 143 D HA 0.032 4.672 4.640 0.000 0.000 0.227 143 D C 1.296 177.592 176.300 -0.006 0.000 1.012 143 D CA 1.389 55.389 54.000 0.001 0.000 0.905 143 D CB 0.075 40.884 40.800 0.015 0.000 0.895 143 D HN 0.509 nan 8.370 nan 0.000 0.532 144 T N -3.192 111.341 114.554 -0.036 0.000 3.022 144 T HA 0.050 4.400 4.350 0.000 0.000 0.250 144 T C 0.893 175.572 174.700 -0.036 0.000 1.060 144 T CA -0.307 61.775 62.100 -0.030 0.000 1.013 144 T CB -0.415 68.432 68.868 -0.035 0.000 0.982 144 T HN -0.000 nan 8.240 nan 0.000 0.508 145 C N 3.934 123.172 119.300 -0.103 0.000 2.651 145 C HA 0.655 5.115 4.460 0.000 0.000 0.410 145 C C 0.824 175.881 174.990 0.112 0.000 1.372 145 C CA -1.295 57.604 59.018 -0.199 0.000 1.707 145 C CB -1.259 26.066 27.740 -0.691 0.000 2.501 145 C HN 0.576 nan 8.230 nan 0.000 0.598 146 V N 3.257 123.328 119.914 0.262 0.000 3.126 146 V HA 0.863 4.983 4.120 0.000 0.000 0.314 146 V C -0.803 175.626 176.094 0.559 0.000 1.138 146 V CA -0.900 61.629 62.300 0.382 0.000 1.034 146 V CB 1.872 33.818 31.823 0.206 0.000 1.075 146 V HN 0.712 nan 8.190 nan 0.000 0.442 147 L N 1.950 123.465 121.223 0.487 0.000 2.422 147 L HA 0.687 5.027 4.340 0.000 0.000 0.264 147 L C 0.077 177.262 176.870 0.523 0.000 0.984 147 L CA -0.539 54.579 54.840 0.462 0.000 0.819 147 L CB 2.098 44.372 42.059 0.357 0.000 1.330 147 L HN 1.169 nan 8.230 nan 0.000 0.410 148 C N 0.305 119.889 119.300 0.472 0.000 2.403 148 C HA 0.394 4.854 4.460 0.000 0.000 0.361 148 C C 1.828 176.976 174.990 0.264 0.000 1.274 148 C CA -0.627 58.675 59.018 0.473 0.000 2.433 148 C CB 0.567 28.444 27.740 0.229 0.000 2.323 148 C HN 0.980 nan 8.230 nan 0.000 0.614 149 I N 0.769 121.419 120.570 0.133 0.000 2.361 149 I HA -0.175 3.995 4.170 0.000 0.000 0.251 149 I C 2.376 178.380 176.117 -0.188 0.000 1.133 149 I CA 1.476 62.753 61.300 -0.037 0.000 1.413 149 I CB -0.329 37.614 38.000 -0.096 0.000 1.073 149 I HN 0.728 nan 8.210 nan 0.000 0.424 150 H N -0.825 118.248 119.070 0.005 0.000 2.495 150 H HA -0.029 4.527 4.556 0.000 0.000 0.287 150 H C 2.213 177.567 175.328 0.045 0.000 1.033 150 H CA 1.391 57.402 56.048 -0.061 0.000 1.307 150 H CB -0.156 29.387 29.762 -0.364 0.000 1.401 150 H HN 0.469 nan 8.280 nan 0.000 0.555 151 C N -0.044 119.352 119.300 0.159 0.000 2.487 151 C HA 0.110 4.571 4.460 0.000 0.000 0.311 151 C C 1.327 176.368 174.990 0.085 0.000 1.367 151 C CA -0.741 58.370 59.018 0.156 0.000 1.865 151 C CB -0.720 27.141 27.740 0.201 0.000 2.277 151 C HN 0.331 nan 8.230 nan 0.000 0.521 152 F N 3.625 123.507 119.950 -0.114 0.000 2.590 152 F HA 0.089 4.616 4.527 0.001 0.000 0.389 152 F C 0.312 176.018 175.800 -0.156 0.000 1.049 152 F CA 0.566 58.432 58.000 -0.224 0.000 1.199 152 F CB -0.147 38.486 39.000 -0.611 0.000 1.058 152 F HN 0.270 nan 8.300 nan 0.000 0.556 153 N N 7.895 126.275 118.700 -0.532 0.000 2.476 153 N HA 0.273 5.013 4.740 0.000 0.000 0.257 153 N C -1.908 173.283 175.510 -0.532 0.000 0.970 153 N CA -1.944 50.877 53.050 -0.381 0.000 0.938 153 N CB 1.481 39.839 38.487 -0.215 0.000 1.144 153 N HN 0.294 nan 8.380 nan 0.000 0.500 154 P HA -0.264 nan 4.420 nan 0.000 0.217 154 P C 0.673 177.847 177.300 -0.210 0.000 1.158 154 P CA 1.585 64.548 63.100 -0.228 0.000 0.887 154 P CB 0.246 31.920 31.700 -0.043 0.000 0.792 155 K N -0.794 119.492 120.400 -0.191 0.000 2.127 155 K HA -0.200 4.120 4.320 0.000 0.000 0.208 155 K C 1.402 177.846 176.600 -0.260 0.000 1.047 155 K CA 1.710 57.889 56.287 -0.180 0.000 0.927 155 K CB -0.657 31.759 32.500 -0.141 0.000 0.716 155 K HN 0.236 nan 8.250 nan 0.000 0.450 156 D N -0.436 119.725 120.400 -0.398 0.000 2.347 156 D HA -0.051 4.589 4.640 0.000 0.000 0.215 156 D C 0.361 176.134 176.300 -0.879 0.000 0.976 156 D CA 0.916 54.551 54.000 -0.609 0.000 0.884 156 D CB 0.115 40.442 40.800 -0.788 0.000 0.915 156 D HN 0.358 nan 8.370 nan 0.000 0.526 157 H N 0.110 118.964 119.070 -0.360 0.000 2.535 157 H HA 0.158 4.715 4.556 0.001 0.000 0.232 157 H C 1.523 176.615 175.328 -0.394 0.000 1.405 157 H CA -0.152 55.656 56.048 -0.400 0.000 1.224 157 H CB 0.359 30.065 29.762 -0.095 0.000 1.763 157 H HN -0.109 nan 8.280 nan 0.000 0.529 158 V N 0.382 120.037 119.914 -0.432 0.000 2.221 158 V HA -0.212 3.908 4.120 0.000 0.000 0.242 158 V C 1.414 177.406 176.094 -0.170 0.000 1.041 158 V CA 1.800 63.959 62.300 -0.234 0.000 0.995 158 V CB -0.432 31.276 31.823 -0.190 0.000 0.635 158 V HN 0.447 nan 8.190 nan 0.000 0.448 159 N N -0.272 118.315 118.700 -0.189 0.000 2.558 159 N HA 0.144 4.885 4.740 0.000 0.000 0.281 159 N C -0.177 175.423 175.510 0.151 0.000 1.219 159 N CA -0.328 52.712 53.050 -0.016 0.000 0.942 159 N CB -1.121 37.385 38.487 0.030 0.000 1.241 159 N HN 0.810 nan 8.380 nan 0.000 0.511 160 H N -0.924 118.169 119.070 0.037 0.000 2.567 160 H HA 0.315 4.871 4.556 -0.000 0.000 0.345 160 H C -0.569 174.771 175.328 0.019 0.000 1.169 160 H CA -0.999 55.117 56.048 0.113 0.000 1.227 160 H CB 0.976 30.883 29.762 0.242 0.000 1.607 160 H HN 0.258 nan 8.280 nan 0.000 0.534 161 H N 0.857 120.098 119.070 0.286 0.000 2.705 161 H HA 0.267 4.823 4.556 0.000 0.000 0.291 161 H C -0.685 174.761 175.328 0.197 0.000 1.085 161 H CA -0.321 55.837 56.048 0.183 0.000 1.357 161 H CB 0.294 30.116 29.762 0.100 0.000 1.419 161 H HN 0.127 nan 8.280 nan 0.000 0.462 162 V N 2.907 122.963 119.914 0.236 0.000 2.680 162 V HA 0.310 4.430 4.120 0.000 0.000 0.309 162 V C -0.323 175.832 176.094 0.102 0.000 1.052 162 V CA -0.769 61.646 62.300 0.191 0.000 0.908 162 V CB 2.242 34.196 31.823 0.217 0.000 1.001 162 V HN 0.840 nan 8.190 nan 0.000 0.431 163 C N 3.668 123.000 119.300 0.053 0.000 2.441 163 C HA 0.770 5.230 4.460 0.000 0.000 0.318 163 C C 0.430 175.332 174.990 -0.145 0.000 1.222 163 C CA -0.180 58.822 59.018 -0.027 0.000 1.474 163 C CB 1.075 28.810 27.740 -0.010 0.000 2.125 163 C HN 1.043 nan 8.230 nan 0.000 0.479 164 T N 2.465 116.877 114.554 -0.236 0.000 2.853 164 T HA 0.418 4.768 4.350 0.000 0.000 0.317 164 T C -0.451 174.047 174.700 -0.338 0.000 1.059 164 T CA -0.353 61.467 62.100 -0.465 0.000 0.954 164 T CB 0.279 68.791 68.868 -0.593 0.000 0.994 164 T HN 0.712 nan 8.240 nan 0.000 0.479 165 D N 2.830 123.034 120.400 -0.326 0.000 2.312 165 D HA 0.343 4.984 4.640 0.000 0.000 0.248 165 D C 0.097 176.230 176.300 -0.278 0.000 1.086 165 D CA -0.451 53.402 54.000 -0.245 0.000 0.948 165 D CB 1.337 42.017 40.800 -0.199 0.000 1.162 165 D HN 0.435 nan 8.370 nan 0.000 0.446 166 I N 1.326 121.779 120.570 -0.195 0.000 2.378 166 I HA 0.072 4.243 4.170 0.000 0.000 0.291 166 I C 0.532 176.571 176.117 -0.130 0.000 0.992 166 I CA -0.642 60.559 61.300 -0.164 0.000 1.154 166 I CB 1.205 39.138 38.000 -0.112 0.000 1.315 166 I HN 0.353 nan 8.210 nan 0.000 0.448 167 C N 7.167 126.390 119.300 -0.129 0.000 2.634 167 C HA 0.389 4.850 4.460 0.000 0.000 0.418 167 C C 1.130 176.106 174.990 -0.024 0.000 1.373 167 C CA 0.295 59.267 59.018 -0.076 0.000 1.756 167 C CB -1.027 26.707 27.740 -0.009 0.000 2.589 167 C HN 1.002 nan 8.230 nan 0.000 0.602 168 T N 2.074 116.627 114.554 -0.002 0.000 2.773 168 T HA 0.427 4.777 4.350 0.000 0.000 0.278 168 T C 0.640 175.325 174.700 -0.025 0.000 1.011 168 T CA -0.509 61.597 62.100 0.010 0.000 1.014 168 T CB 0.977 69.889 68.868 0.074 0.000 1.293 168 T HN 0.548 nan 8.240 nan 0.000 0.554 169 E N -0.319 119.806 120.200 -0.125 0.000 2.265 169 E HA 0.100 4.450 4.350 0.000 0.000 0.196 169 E C 0.995 177.379 176.600 -0.362 0.000 0.996 169 E CA 1.187 57.418 56.400 -0.282 0.000 0.832 169 E CB -0.512 28.924 29.700 -0.440 0.000 0.756 169 E HN 0.664 nan 8.360 nan 0.000 0.491 170 F N -0.126 119.823 119.950 -0.002 0.000 2.664 170 F HA 0.068 4.595 4.527 0.000 0.000 0.296 170 F C 0.927 176.726 175.800 -0.002 0.000 1.125 170 F CA 0.109 58.107 58.000 -0.003 0.000 1.444 170 F CB -0.052 38.942 39.000 -0.010 0.000 1.114 170 F HN -0.297 nan 8.300 nan 0.000 0.576 171 T N 0.773 115.403 114.554 0.127 0.000 2.866 171 T HA -0.033 4.317 4.350 0.000 0.000 0.293 171 T C 1.255 176.006 174.700 0.085 0.000 1.005 171 T CA 0.715 62.861 62.100 0.076 0.000 1.162 171 T CB 0.541 69.426 68.868 0.028 0.000 0.968 171 T HN 0.344 nan 8.240 nan 0.000 0.530 172 S N 1.716 117.463 115.700 0.079 0.000 2.540 172 S HA 0.286 4.756 4.470 0.000 0.000 0.222 172 S C 1.209 175.871 174.600 0.102 0.000 1.008 172 S CA -0.280 57.970 58.200 0.083 0.000 0.939 172 S CB 0.289 63.529 63.200 0.066 0.000 0.865 172 S HN 0.810 nan 8.310 nan 0.000 0.499 173 G N 2.326 111.189 108.800 0.106 0.000 2.380 173 G HA2 0.473 4.433 3.960 0.000 0.000 0.242 173 G HA3 0.473 4.433 3.960 0.000 0.000 0.242 173 G C -0.525 174.576 174.900 0.335 0.000 1.298 173 G CA -0.080 45.113 45.100 0.156 0.000 0.878 173 G HN 0.354 nan 8.290 nan 0.000 0.542 174 I N 1.440 122.177 120.570 0.280 0.000 2.498 174 I HA 0.182 4.353 4.170 0.000 0.000 0.290 174 I C 0.545 176.811 176.117 0.247 0.000 1.032 174 I CA -0.943 60.497 61.300 0.234 0.000 1.073 174 I CB 1.419 39.475 38.000 0.092 0.000 1.251 174 I HN 0.523 nan 8.210 nan 0.000 0.426 175 C N 5.997 125.410 119.300 0.188 0.000 2.523 175 C HA -0.000 4.460 4.460 0.000 0.000 0.406 175 C C 1.507 176.614 174.990 0.194 0.000 1.449 175 C CA 0.236 59.397 59.018 0.238 0.000 1.588 175 C CB -0.715 27.079 27.740 0.090 0.000 2.514 175 C HN 0.726 nan 8.230 nan 0.000 0.606 176 D N 3.056 123.658 120.400 0.337 0.000 2.349 176 D HA 0.056 4.696 4.640 0.000 0.000 0.214 176 D C 0.910 177.568 176.300 0.596 0.000 1.063 176 D CA 0.127 54.338 54.000 0.353 0.000 0.847 176 D CB 0.115 41.039 40.800 0.208 0.000 0.933 176 D HN 0.745 nan 8.370 nan 0.000 0.513 177 C N 0.633 120.222 119.300 0.482 0.000 2.563 177 C HA 0.263 4.723 4.460 0.000 0.000 0.411 177 C C 2.057 177.275 174.990 0.379 0.000 1.386 177 C CA 1.596 60.838 59.018 0.374 0.000 1.703 177 C CB -0.825 27.070 27.740 0.258 0.000 2.596 177 C HN 0.752 nan 8.230 nan 0.000 0.605 178 G N 4.300 113.335 108.800 0.391 0.000 2.284 178 G HA2 -0.229 3.731 3.960 0.000 0.000 0.247 178 G HA3 -0.229 3.731 3.960 0.000 0.000 0.247 178 G C -0.014 175.043 174.900 0.262 0.000 1.012 178 G CA 0.538 45.846 45.100 0.347 0.000 0.618 178 G HN 0.965 nan 8.290 nan 0.000 0.521 179 D N 1.350 121.917 120.400 0.278 0.000 2.393 179 D HA 0.429 5.069 4.640 0.000 0.000 0.232 179 D C 1.558 177.980 176.300 0.203 0.000 1.192 179 D CA -0.371 53.734 54.000 0.176 0.000 0.882 179 D CB 0.440 41.298 40.800 0.098 0.000 1.038 179 D HN 0.256 nan 8.370 nan 0.000 0.499 180 E N 2.650 122.948 120.200 0.165 0.000 2.268 180 E HA -0.167 4.183 4.350 0.000 0.000 0.195 180 E C 1.254 177.903 176.600 0.082 0.000 0.995 180 E CA 0.422 56.924 56.400 0.170 0.000 0.836 180 E CB 0.152 29.920 29.700 0.113 0.000 0.763 180 E HN 0.703 nan 8.360 nan 0.000 0.491 181 E N 0.217 120.426 120.200 0.014 0.000 2.267 181 E HA -0.140 4.210 4.350 0.000 0.000 0.197 181 E C 1.532 178.047 176.600 -0.142 0.000 0.998 181 E CA 0.836 57.209 56.400 -0.045 0.000 0.830 181 E CB 0.095 29.768 29.700 -0.044 0.000 0.751 181 E HN 0.178 nan 8.360 nan 0.000 0.491 182 A N -0.430 122.218 122.820 -0.288 0.000 2.195 182 A HA 0.054 4.374 4.320 0.000 0.000 0.210 182 A C -0.250 176.836 177.584 -0.830 0.000 1.165 182 A CA -0.140 51.488 52.037 -0.681 0.000 0.806 182 A CB 0.056 18.453 19.000 -1.005 0.000 0.847 182 A HN 0.194 nan 8.150 nan 0.000 0.482 183 W N -0.985 120.328 121.300 0.022 0.000 2.785 183 W HA 0.450 5.110 4.660 0.000 0.000 0.333 183 W C 0.219 176.738 176.519 -0.000 0.000 1.062 183 W CA -1.031 56.326 57.345 0.019 0.000 1.233 183 W CB 1.063 30.539 29.460 0.027 0.000 1.413 183 W HN -0.048 nan 8.180 nan 0.000 0.489 184 N N 0.767 119.617 118.700 0.250 0.000 2.463 184 N HA 0.013 4.754 4.740 0.000 0.000 0.181 184 N C -0.260 175.309 175.510 0.099 0.000 1.078 184 N CA 0.528 53.650 53.050 0.120 0.000 0.902 184 N CB 0.381 38.909 38.487 0.069 0.000 0.970 184 N HN 0.177 nan 8.380 nan 0.000 0.451 185 S N 0.353 116.124 115.700 0.117 0.000 2.564 185 S HA 0.405 4.875 4.470 0.000 0.000 0.274 185 S C -2.793 171.798 174.600 -0.015 0.000 1.124 185 S CA -1.078 57.146 58.200 0.040 0.000 0.869 185 S CB 2.678 65.889 63.200 0.018 0.000 1.105 185 S HN -0.036 nan 8.310 nan 0.000 0.472 186 P HA 0.151 nan 4.420 nan 0.000 0.260 186 P C -0.955 176.063 177.300 -0.471 0.000 1.207 186 P CA 0.089 63.079 63.100 -0.183 0.000 0.780 186 P CB -0.111 31.514 31.700 -0.125 0.000 0.789 187 L N 4.563 125.517 121.223 -0.449 0.000 2.399 187 L HA 0.279 4.619 4.340 0.000 0.000 0.266 187 L C 0.712 177.188 176.870 -0.657 0.000 1.114 187 L CA -0.669 53.818 54.840 -0.588 0.000 0.804 187 L CB 0.134 41.883 42.059 -0.516 0.000 1.146 187 L HN 0.434 nan 8.230 nan 0.000 0.451 188 H N 0.301 119.261 119.070 -0.182 0.000 2.691 188 H HA 0.177 4.733 4.556 0.000 0.000 0.281 188 H C -0.378 174.872 175.328 -0.129 0.000 1.121 188 H CA -0.622 55.344 56.048 -0.137 0.000 1.254 188 H CB 1.094 30.777 29.762 -0.131 0.000 1.390 188 H HN 0.569 nan 8.280 nan 0.000 0.491 189 C N 3.967 123.250 119.300 -0.029 0.000 2.523 189 C HA -0.073 4.387 4.460 0.000 0.000 0.406 189 C C 2.210 177.202 174.990 0.003 0.000 1.449 189 C CA 0.191 59.199 59.018 -0.017 0.000 1.588 189 C CB -0.639 27.074 27.740 -0.045 0.000 2.514 189 C HN 1.028 nan 8.230 nan 0.000 0.606 190 K N 4.026 124.433 120.400 0.013 0.000 2.103 190 K HA -0.147 4.174 4.320 0.000 0.000 0.207 190 K C 1.993 178.624 176.600 0.052 0.000 1.048 190 K CA 1.857 58.157 56.287 0.022 0.000 0.930 190 K CB -0.177 32.341 32.500 0.029 0.000 0.716 190 K HN 0.887 nan 8.250 nan 0.000 0.444 191 A N 0.741 123.611 122.820 0.085 0.000 2.125 191 A HA -0.149 4.171 4.320 0.000 0.000 0.219 191 A C 1.491 179.096 177.584 0.036 0.000 1.156 191 A CA 1.435 53.531 52.037 0.099 0.000 0.671 191 A CB -0.264 18.831 19.000 0.158 0.000 0.794 191 A HN 0.448 nan 8.150 nan 0.000 0.459 192 E N -0.017 120.185 120.200 0.003 0.000 2.478 192 E HA 0.013 4.363 4.350 0.000 0.000 0.194 192 E C 0.281 176.874 176.600 -0.012 0.000 1.045 192 E CA -0.158 56.230 56.400 -0.019 0.000 0.868 192 E CB 0.190 29.866 29.700 -0.040 0.000 0.885 192 E HN 0.682 nan 8.360 nan 0.000 0.505 193 E N 0.000 120.197 120.200 -0.004 0.000 0.000 193 E HA 0.000 4.350 4.350 0.000 0.000 0.000 193 E CA 0.000 56.392 56.400 -0.013 0.000 0.000 193 E CB 0.000 29.692 29.700 -0.014 0.000 0.000 193 E HN 0.000 nan 8.360 nan 0.000 0.000