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_F 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 4.027 3.960 0.112 0.000 0.244 113 G C 0.000 174.944 174.900 0.073 0.000 0.946 113 G CA 0.000 45.215 45.100 0.192 0.000 0.502 114 S N -0.463 115.234 115.700 -0.006 0.000 2.400 114 S HA -0.163 4.375 4.470 0.112 0.000 0.232 114 S C 2.306 176.847 174.600 -0.098 0.000 1.025 114 S CA 1.790 59.968 58.200 -0.036 0.000 0.993 114 S CB -0.283 62.898 63.200 -0.032 0.000 0.808 114 S HN 1.245 nan 8.310 nan 0.000 0.478 115 V N 2.475 122.252 119.914 -0.228 0.000 2.594 115 V HA -0.157 4.030 4.120 0.112 0.000 0.253 115 V C 1.980 177.880 176.094 -0.323 0.000 1.069 115 V CA 1.711 63.817 62.300 -0.323 0.000 1.082 115 V CB -0.766 30.792 31.823 -0.441 0.000 0.680 115 V HN 0.647 nan 8.190 nan 0.000 0.469 116 H N -0.382 118.664 119.070 -0.039 0.000 2.548 116 H HA 0.185 4.809 4.556 0.112 0.000 0.265 116 H C 1.233 176.614 175.328 0.090 0.000 0.969 116 H CA -0.051 55.992 56.048 -0.008 0.000 1.155 116 H CB -0.008 29.730 29.762 -0.040 0.000 1.394 116 H HN 0.410 nan 8.280 nan 0.000 0.570 117 K N 1.823 122.286 120.400 0.105 0.000 2.451 117 K HA -0.054 4.333 4.320 0.112 0.000 0.280 117 K C -0.021 176.624 176.600 0.075 0.000 1.020 117 K CA 0.096 56.405 56.287 0.036 0.000 1.008 117 K CB 0.192 32.685 32.500 -0.011 0.000 0.917 117 K HN 0.447 nan 8.250 nan 0.000 0.478 118 H N -0.266 118.828 119.070 0.041 0.000 2.767 118 H HA 0.214 4.834 4.556 0.107 0.000 0.235 118 H C -0.886 174.459 175.328 0.029 0.000 1.256 118 H CA -0.716 55.353 56.048 0.034 0.000 0.957 118 H CB -0.214 29.576 29.762 0.046 0.000 2.117 118 H HN 0.313 nan 8.280 nan 0.000 0.602 119 T N 1.074 115.575 114.554 -0.089 0.000 2.891 119 T HA 0.288 4.705 4.350 0.112 0.000 0.296 119 T C 1.573 176.284 174.700 0.018 0.000 1.025 119 T CA 1.550 63.611 62.100 -0.065 0.000 1.149 119 T CB 0.338 69.175 68.868 -0.051 0.000 1.007 119 T HN 1.056 nan 8.240 nan 0.000 0.528 120 G N 2.760 111.579 108.800 0.032 0.000 2.176 120 G HA2 -0.250 3.778 3.960 0.112 0.000 0.253 120 G HA3 -0.250 3.778 3.960 0.112 0.000 0.253 120 G C 0.092 175.039 174.900 0.077 0.000 0.979 120 G CA 0.379 45.507 45.100 0.047 0.000 0.641 120 G HN 1.062 nan 8.290 nan 0.000 0.530 121 R N -1.029 119.552 120.500 0.135 0.000 2.844 121 R HA 0.620 5.028 4.340 0.112 0.000 0.264 121 R C -0.244 176.190 176.300 0.224 0.000 1.077 121 R CA -0.561 55.624 56.100 0.141 0.000 0.953 121 R CB 0.088 30.448 30.300 0.100 0.000 1.272 121 R HN 0.229 nan 8.270 nan 0.000 0.447 122 N N -0.118 118.644 118.700 0.103 0.000 2.483 122 N HA 0.036 4.843 4.740 0.112 0.000 0.269 122 N C 0.450 175.790 175.510 -0.283 0.000 1.209 122 N CA -0.421 52.636 53.050 0.011 0.000 0.969 122 N CB 1.487 39.986 38.487 0.020 0.000 1.173 122 N HN 0.728 nan 8.380 nan 0.000 0.475 123 C N 0.889 119.822 119.300 -0.612 0.000 2.496 123 C HA 0.149 4.677 4.460 0.112 0.000 0.281 123 C C 1.923 176.756 174.990 -0.261 0.000 1.250 123 C CA 1.992 60.584 59.018 -0.709 0.000 1.717 123 C CB -1.922 25.506 27.740 -0.519 0.000 2.082 123 C HN 0.980 nan 8.230 nan 0.000 0.472 124 G N 0.692 109.399 108.800 -0.156 0.000 2.155 124 G HA2 -0.318 3.709 3.960 0.112 0.000 0.257 124 G HA3 -0.318 3.709 3.960 0.112 0.000 0.257 124 G C 0.383 175.197 174.900 -0.143 0.000 0.983 124 G CA 0.639 45.676 45.100 -0.105 0.000 0.676 124 G HN 0.998 nan 8.290 nan 0.000 0.528 125 R N 0.701 121.080 120.500 -0.201 0.000 2.480 125 R HA 0.262 4.669 4.340 0.112 0.000 0.303 125 R C 0.591 176.619 176.300 -0.454 0.000 0.985 125 R CA 0.128 56.063 56.100 -0.276 0.000 1.051 125 R CB 0.248 30.383 30.300 -0.276 0.000 0.935 125 R HN 0.294 nan 8.270 nan 0.000 0.410 126 K N 5.205 125.428 120.400 -0.294 0.000 2.312 126 K HA 0.081 4.469 4.320 0.112 0.000 0.287 126 K C -0.914 175.521 176.600 -0.276 0.000 1.062 126 K CA -0.386 55.754 56.287 -0.246 0.000 0.934 126 K CB 0.423 32.871 32.500 -0.088 0.000 1.027 126 K HN 0.334 nan 8.250 nan 0.000 0.478 127 F N 3.360 123.319 119.950 0.015 0.000 2.471 127 F HA 0.151 4.742 4.527 0.107 0.000 0.353 127 F C 1.006 176.803 175.800 -0.004 0.000 1.113 127 F CA -0.038 57.964 58.000 0.004 0.000 1.262 127 F CB 0.473 39.465 39.000 -0.014 0.000 1.146 127 F HN 0.238 nan 8.300 nan 0.000 0.578 128 K N 2.821 123.330 120.400 0.181 0.000 2.098 128 K HA 0.441 4.829 4.320 0.112 0.000 0.258 128 K C -0.150 176.494 176.600 0.073 0.000 0.973 128 K CA -0.734 55.608 56.287 0.093 0.000 0.898 128 K CB 1.557 34.095 32.500 0.064 0.000 1.057 128 K HN 0.526 nan 8.250 nan 0.000 0.447 129 I N 1.317 121.904 120.570 0.028 0.000 2.821 129 I HA -0.141 4.096 4.170 0.112 0.000 0.294 129 I C 1.425 177.541 176.117 -0.002 0.000 1.210 129 I CA 1.306 62.605 61.300 -0.002 0.000 1.430 129 I CB -0.286 37.697 38.000 -0.028 0.000 1.356 129 I HN 0.973 nan 8.210 nan 0.000 0.563 130 G N 4.186 112.975 108.800 -0.020 0.000 2.213 130 G HA2 -0.212 3.816 3.960 0.112 0.000 0.236 130 G HA3 -0.212 3.816 3.960 0.112 0.000 0.236 130 G C 0.128 175.006 174.900 -0.036 0.000 0.991 130 G CA -0.428 44.655 45.100 -0.027 0.000 0.629 130 G HN 0.641 nan 8.290 nan 0.000 0.517 131 E N 2.446 122.636 120.200 -0.017 0.000 2.354 131 E HA 0.387 4.805 4.350 0.112 0.000 0.269 131 E C -2.190 174.315 176.600 -0.157 0.000 1.036 131 E CA -1.485 54.905 56.400 -0.016 0.000 0.876 131 E CB 1.222 30.994 29.700 0.120 0.000 1.009 131 E HN 0.246 nan 8.360 nan 0.000 0.416 132 P HA 0.148 nan 4.420 nan 0.000 0.279 132 P C -1.045 175.807 177.300 -0.747 0.000 1.239 132 P CA -0.206 62.610 63.100 -0.473 0.000 0.789 132 P CB 0.726 32.164 31.700 -0.437 0.000 0.933 133 L N 3.750 124.404 121.223 -0.948 0.000 2.362 133 L HA 0.472 4.879 4.340 0.112 0.000 0.271 133 L C -0.375 175.958 176.870 -0.894 0.000 1.002 133 L CA -0.658 53.609 54.840 -0.955 0.000 0.818 133 L CB 1.314 42.852 42.059 -0.868 0.000 1.298 133 L HN 0.293 nan 8.230 nan 0.000 0.420 134 Y N 1.448 121.649 120.300 -0.165 0.000 2.393 134 Y HA 0.729 5.344 4.550 0.109 0.000 0.341 134 Y C -0.068 175.855 175.900 0.039 0.000 0.988 134 Y CA -0.789 57.227 58.100 -0.141 0.000 1.078 134 Y CB 1.712 39.954 38.460 -0.363 0.000 1.203 134 Y HN 0.367 nan 8.280 nan 0.000 0.453 135 R N 1.444 122.049 120.500 0.175 0.000 2.670 135 R HA 0.692 5.099 4.340 0.112 0.000 0.289 135 R C -1.568 174.865 176.300 0.222 0.000 0.965 135 R CA -0.749 55.476 56.100 0.209 0.000 0.899 135 R CB 2.153 32.526 30.300 0.122 0.000 1.173 135 R HN 0.782 nan 8.270 nan 0.000 0.456 136 C N 2.732 122.186 119.300 0.257 0.000 2.340 136 C HA 0.274 4.801 4.460 0.112 0.000 0.323 136 C C 1.604 176.734 174.990 0.232 0.000 1.260 136 C CA -0.461 58.696 59.018 0.231 0.000 1.464 136 C CB 0.047 27.862 27.740 0.125 0.000 2.156 136 C HN 1.081 nan 8.230 nan 0.000 0.476 137 H N 2.641 121.799 119.070 0.147 0.000 2.319 137 H HA -0.097 4.537 4.556 0.130 0.000 0.299 137 H C 1.599 176.957 175.328 0.049 0.000 1.092 137 H CA 2.899 58.999 56.048 0.087 0.000 1.302 137 H CB 0.413 30.215 29.762 0.067 0.000 1.373 137 H HN 0.834 nan 8.280 nan 0.000 0.497 138 E N -0.778 119.375 120.200 -0.078 0.000 2.072 138 E HA -0.087 4.331 4.350 0.112 0.000 0.191 138 E C 2.469 178.985 176.600 -0.140 0.000 0.985 138 E CA 1.402 57.656 56.400 -0.242 0.000 0.801 138 E CB -0.280 29.113 29.700 -0.512 0.000 0.750 138 E HN 0.473 nan 8.360 nan 0.000 0.452 139 C N 0.115 119.431 119.300 0.027 0.000 2.507 139 C HA 0.252 4.780 4.460 0.112 0.000 0.280 139 C C 1.552 176.808 174.990 0.444 0.000 1.345 139 C CA 0.075 59.250 59.018 0.262 0.000 1.736 139 C CB -0.903 27.074 27.740 0.395 0.000 2.060 139 C HN 0.382 nan 8.230 nan 0.000 0.498 140 G N -0.630 108.379 108.800 0.348 0.000 2.406 140 G HA2 0.276 4.303 3.960 0.112 0.000 0.251 140 G HA3 0.276 4.303 3.960 0.112 0.000 0.251 140 G C 0.773 175.614 174.900 -0.097 0.000 1.271 140 G CA -0.221 44.910 45.100 0.051 0.000 0.859 140 G HN 0.481 nan 8.290 nan 0.000 0.540 141 C N 1.324 120.491 119.300 -0.221 0.000 2.429 141 C HA 0.058 4.586 4.460 0.112 0.000 0.277 141 C C 1.232 176.141 174.990 -0.135 0.000 1.262 141 C CA 1.326 60.249 59.018 -0.159 0.000 1.733 141 C CB -0.902 26.730 27.740 -0.180 0.000 2.010 141 C HN 0.901 nan 8.230 nan 0.000 0.483 142 D N -1.826 118.481 120.400 -0.156 0.000 2.812 142 D HA 0.162 4.869 4.640 0.112 0.000 0.318 142 D C -0.515 175.735 176.300 -0.082 0.000 1.234 142 D CA -0.464 53.477 54.000 -0.098 0.000 0.989 142 D CB -0.281 40.471 40.800 -0.080 0.000 1.442 142 D HN -0.201 nan 8.370 nan 0.000 0.537 143 D N -0.893 119.481 120.400 -0.042 0.000 2.378 143 D HA -0.005 4.702 4.640 0.112 0.000 0.227 143 D C 1.425 177.707 176.300 -0.031 0.000 1.012 143 D CA 1.370 55.359 54.000 -0.018 0.000 0.905 143 D CB -0.166 40.632 40.800 -0.003 0.000 0.895 143 D HN 0.558 nan 8.370 nan 0.000 0.532 144 T N -2.985 111.534 114.554 -0.058 0.000 3.060 144 T HA 0.064 4.482 4.350 0.112 0.000 0.249 144 T C 0.913 175.568 174.700 -0.075 0.000 1.079 144 T CA -0.349 61.721 62.100 -0.050 0.000 1.013 144 T CB -0.442 68.397 68.868 -0.048 0.000 0.975 144 T HN -0.044 nan 8.240 nan 0.000 0.518 145 C N 3.627 122.833 119.300 -0.157 0.000 2.373 145 C HA 0.760 5.287 4.460 0.112 0.000 0.354 145 C C 0.559 175.528 174.990 -0.035 0.000 1.249 145 C CA -1.196 57.637 59.018 -0.308 0.000 1.784 145 C CB -0.878 26.400 27.740 -0.769 0.000 2.408 145 C HN 0.584 nan 8.230 nan 0.000 0.542 146 V N 2.928 122.955 119.914 0.189 0.000 3.078 146 V HA 0.822 5.010 4.120 0.112 0.000 0.311 146 V C -0.976 175.460 176.094 0.571 0.000 1.138 146 V CA -0.872 61.644 62.300 0.360 0.000 1.007 146 V CB 1.835 33.771 31.823 0.189 0.000 1.045 146 V HN 0.676 nan 8.190 nan 0.000 0.432 147 L N 2.653 124.187 121.223 0.519 0.000 2.386 147 L HA 0.711 5.118 4.340 0.112 0.000 0.271 147 L C 0.334 177.546 176.870 0.571 0.000 0.993 147 L CA -0.537 54.616 54.840 0.523 0.000 0.819 147 L CB 1.928 44.267 42.059 0.465 0.000 1.294 147 L HN 1.154 nan 8.230 nan 0.000 0.414 148 C N 0.913 120.549 119.300 0.559 0.000 2.480 148 C HA 0.339 4.867 4.460 0.112 0.000 0.358 148 C C 1.821 177.042 174.990 0.385 0.000 1.309 148 C CA -0.594 58.754 59.018 0.551 0.000 2.465 148 C CB 0.469 28.420 27.740 0.351 0.000 2.379 148 C HN 0.987 nan 8.230 nan 0.000 0.642 149 I N 0.816 121.512 120.570 0.210 0.000 2.614 149 I HA -0.120 4.118 4.170 0.112 0.000 0.258 149 I C 2.123 178.166 176.117 -0.123 0.000 1.189 149 I CA 1.132 62.465 61.300 0.055 0.000 1.462 149 I CB -0.361 37.620 38.000 -0.031 0.000 1.092 149 I HN 0.727 nan 8.210 nan 0.000 0.442 150 H N -0.969 118.133 119.070 0.054 0.000 2.535 150 H HA 0.028 4.650 4.556 0.111 0.000 0.273 150 H C 2.161 177.537 175.328 0.079 0.000 0.983 150 H CA 1.080 57.093 56.048 -0.057 0.000 1.238 150 H CB 0.018 29.563 29.762 -0.362 0.000 1.412 150 H HN 0.452 nan 8.280 nan 0.000 0.562 151 C N -0.039 119.401 119.300 0.232 0.000 2.535 151 C HA 0.118 4.645 4.460 0.112 0.000 0.310 151 C C 1.288 176.376 174.990 0.165 0.000 1.344 151 C CA -0.731 58.419 59.018 0.220 0.000 1.831 151 C CB -0.697 27.201 27.740 0.264 0.000 2.284 151 C HN 0.307 nan 8.230 nan 0.000 0.523 152 F N 3.607 123.585 119.950 0.046 0.000 2.593 152 F HA 0.142 4.737 4.527 0.114 0.000 0.393 152 F C 0.320 176.109 175.800 -0.018 0.000 1.037 152 F CA 0.519 58.511 58.000 -0.014 0.000 1.195 152 F CB 0.126 39.009 39.000 -0.195 0.000 1.034 152 F HN 0.198 nan 8.300 nan 0.000 0.552 153 N N 8.616 126.995 118.700 -0.536 0.000 2.511 153 N HA 0.313 5.120 4.740 0.112 0.000 0.249 153 N C -2.065 173.106 175.510 -0.566 0.000 0.971 153 N CA -2.438 50.379 53.050 -0.388 0.000 0.938 153 N CB 1.574 39.904 38.487 -0.262 0.000 1.131 153 N HN 0.231 nan 8.380 nan 0.000 0.505 154 P HA -0.215 nan 4.420 nan 0.000 0.217 154 P C 1.169 178.346 177.300 -0.205 0.000 1.151 154 P CA 1.323 64.344 63.100 -0.131 0.000 0.849 154 P CB 0.435 32.142 31.700 0.012 0.000 0.787 155 K N -0.458 119.804 120.400 -0.230 0.000 2.147 155 K HA -0.167 4.220 4.320 0.112 0.000 0.205 155 K C 1.360 177.759 176.600 -0.335 0.000 1.049 155 K CA 1.438 57.586 56.287 -0.233 0.000 0.936 155 K CB -0.404 31.976 32.500 -0.199 0.000 0.722 155 K HN 0.050 nan 8.250 nan 0.000 0.446 156 D N -0.246 119.852 120.400 -0.503 0.000 2.178 156 D HA -0.114 4.594 4.640 0.112 0.000 0.202 156 D C 1.045 176.826 176.300 -0.865 0.000 0.974 156 D CA 1.122 54.683 54.000 -0.730 0.000 0.841 156 D CB 0.113 40.248 40.800 -1.108 0.000 0.953 156 D HN 0.386 nan 8.370 nan 0.000 0.478 157 H N -0.963 117.917 119.070 -0.318 0.000 2.785 157 H HA 0.164 4.779 4.556 0.099 0.000 0.268 157 H C 1.899 177.112 175.328 -0.193 0.000 1.153 157 H CA -0.146 55.760 56.048 -0.238 0.000 1.111 157 H CB 0.323 30.069 29.762 -0.026 0.000 1.633 157 H HN -0.084 nan 8.280 nan 0.000 0.576 158 V N 1.860 121.676 119.914 -0.164 0.000 2.278 158 V HA -0.266 3.921 4.120 0.112 0.000 0.251 158 V C 1.225 177.260 176.094 -0.098 0.000 1.062 158 V CA 2.055 64.296 62.300 -0.098 0.000 1.038 158 V CB -0.067 31.687 31.823 -0.115 0.000 0.646 158 V HN 0.405 nan 8.190 nan 0.000 0.447 159 N N -0.873 117.711 118.700 -0.194 0.000 2.276 159 N HA 0.136 4.943 4.740 0.112 0.000 0.212 159 N C 0.002 175.548 175.510 0.060 0.000 1.127 159 N CA 0.140 53.135 53.050 -0.092 0.000 0.834 159 N CB -0.071 38.371 38.487 -0.074 0.000 1.014 159 N HN 0.716 nan 8.380 nan 0.000 0.491 160 H N -1.086 118.008 119.070 0.041 0.000 2.651 160 H HA 0.294 4.920 4.556 0.115 0.000 0.353 160 H C -0.505 174.837 175.328 0.023 0.000 1.178 160 H CA -0.783 55.330 56.048 0.108 0.000 1.224 160 H CB 1.044 30.948 29.762 0.238 0.000 1.702 160 H HN 0.063 nan 8.280 nan 0.000 0.550 161 H N 0.808 120.054 119.070 0.293 0.000 2.969 161 H HA 0.203 4.824 4.556 0.109 0.000 0.269 161 H C -0.612 174.837 175.328 0.202 0.000 1.223 161 H CA -0.280 55.884 56.048 0.194 0.000 1.400 161 H CB -0.081 29.755 29.762 0.123 0.000 1.500 161 H HN 0.109 nan 8.280 nan 0.000 0.486 162 V N 3.186 123.247 119.914 0.245 0.000 2.532 162 V HA 0.289 4.476 4.120 0.112 0.000 0.295 162 V C 0.138 176.317 176.094 0.143 0.000 1.041 162 V CA -0.549 61.878 62.300 0.211 0.000 0.926 162 V CB 1.655 33.614 31.823 0.226 0.000 0.992 162 V HN 0.810 nan 8.190 nan 0.000 0.457 163 C N 2.351 121.721 119.300 0.117 0.000 2.498 163 C HA 0.629 5.156 4.460 0.112 0.000 0.316 163 C C 0.407 175.403 174.990 0.010 0.000 1.209 163 C CA -0.575 58.477 59.018 0.057 0.000 1.518 163 C CB 1.743 29.509 27.740 0.043 0.000 2.147 163 C HN 0.899 nan 8.230 nan 0.000 0.483 164 T N 2.907 117.436 114.554 -0.042 0.000 2.767 164 T HA 0.373 4.790 4.350 0.112 0.000 0.288 164 T C -0.528 174.050 174.700 -0.203 0.000 0.963 164 T CA -0.141 61.847 62.100 -0.186 0.000 1.019 164 T CB 0.540 69.313 68.868 -0.159 0.000 0.923 164 T HN 0.584 nan 8.240 nan 0.000 0.468 165 D N 1.880 122.103 120.400 -0.295 0.000 2.272 165 D HA 0.461 5.168 4.640 0.112 0.000 0.247 165 D C -0.276 175.842 176.300 -0.303 0.000 0.990 165 D CA -0.575 53.279 54.000 -0.243 0.000 0.931 165 D CB 1.440 42.110 40.800 -0.218 0.000 1.195 165 D HN 0.225 nan 8.370 nan 0.000 0.477 166 I N 1.105 121.548 120.570 -0.212 0.000 2.406 166 I HA 0.101 4.339 4.170 0.112 0.000 0.290 166 I C 0.427 176.451 176.117 -0.156 0.000 0.999 166 I CA -0.813 60.371 61.300 -0.193 0.000 1.124 166 I CB 1.177 39.102 38.000 -0.125 0.000 1.289 166 I HN 0.369 nan 8.210 nan 0.000 0.441 167 C N 7.231 126.429 119.300 -0.169 0.000 2.590 167 C HA 0.344 4.871 4.460 0.112 0.000 0.411 167 C C 1.241 176.200 174.990 -0.051 0.000 1.420 167 C CA 0.261 59.217 59.018 -0.102 0.000 1.643 167 C CB -1.059 26.658 27.740 -0.039 0.000 2.528 167 C HN 0.992 nan 8.230 nan 0.000 0.606 168 T N 1.646 116.183 114.554 -0.029 0.000 2.870 168 T HA 0.401 4.818 4.350 0.112 0.000 0.277 168 T C 0.973 175.620 174.700 -0.088 0.000 1.000 168 T CA -0.039 62.040 62.100 -0.036 0.000 0.982 168 T CB 1.074 69.960 68.868 0.030 0.000 1.249 168 T HN 0.764 nan 8.240 nan 0.000 0.589 169 E N -0.202 119.857 120.200 -0.235 0.000 2.333 169 E HA -0.079 4.338 4.350 0.112 0.000 0.198 169 E C 0.711 177.060 176.600 -0.419 0.000 1.007 169 E CA 1.072 57.242 56.400 -0.384 0.000 0.845 169 E CB -0.515 28.835 29.700 -0.583 0.000 0.766 169 E HN 0.619 nan 8.360 nan 0.000 0.507 170 F N 1.580 121.529 119.950 -0.001 0.000 2.746 170 F HA 0.175 4.768 4.527 0.111 0.000 0.297 170 F C 0.709 176.510 175.800 0.001 0.000 1.113 170 F CA -0.050 57.949 58.000 -0.001 0.000 1.367 170 F CB -0.028 38.968 39.000 -0.008 0.000 1.111 170 F HN -0.245 nan 8.300 nan 0.000 0.590 171 T N 0.440 115.072 114.554 0.131 0.000 2.822 171 T HA -0.034 4.383 4.350 0.112 0.000 0.288 171 T C 1.201 175.959 174.700 0.095 0.000 0.991 171 T CA 0.454 62.606 62.100 0.087 0.000 1.176 171 T CB 0.539 69.434 68.868 0.046 0.000 0.951 171 T HN 0.069 nan 8.240 nan 0.000 0.526 172 S N 2.029 117.783 115.700 0.089 0.000 2.568 172 S HA 0.286 4.823 4.470 0.112 0.000 0.232 172 S C 1.283 175.937 174.600 0.090 0.000 0.975 172 S CA -0.599 57.650 58.200 0.081 0.000 0.949 172 S CB 0.382 63.620 63.200 0.063 0.000 0.829 172 S HN 0.880 nan 8.310 nan 0.000 0.479 173 G N 2.001 110.881 108.800 0.133 0.000 2.476 173 G HA2 0.602 4.629 3.960 0.112 0.000 0.269 173 G HA3 0.602 4.629 3.960 0.112 0.000 0.269 173 G C -0.245 174.794 174.900 0.232 0.000 1.195 173 G CA -0.604 44.610 45.100 0.190 0.000 0.843 173 G HN 0.431 nan 8.290 nan 0.000 0.545 174 I N -1.463 119.202 120.570 0.159 0.000 2.957 174 I HA 0.564 4.802 4.170 0.112 0.000 0.310 174 I C 0.040 176.225 176.117 0.113 0.000 1.063 174 I CA -1.290 60.029 61.300 0.030 0.000 1.033 174 I CB 1.832 39.810 38.000 -0.037 0.000 1.230 174 I HN 0.510 nan 8.210 nan 0.000 0.447 175 C N 3.582 122.849 119.300 -0.056 0.000 2.633 175 C HA 0.122 4.649 4.460 0.112 0.000 0.415 175 C C 1.128 176.215 174.990 0.162 0.000 1.393 175 C CA 0.144 59.250 59.018 0.147 0.000 1.700 175 C CB -0.855 26.912 27.740 0.044 0.000 2.541 175 C HN 0.865 nan 8.230 nan 0.000 0.603 176 D N 3.309 123.898 120.400 0.315 0.000 2.340 176 D HA 0.060 4.767 4.640 0.112 0.000 0.217 176 D C 0.840 177.467 176.300 0.546 0.000 1.081 176 D CA 0.157 54.360 54.000 0.339 0.000 0.842 176 D CB -0.066 40.873 40.800 0.231 0.000 0.934 176 D HN 0.717 nan 8.370 nan 0.000 0.511 177 C N 0.772 120.314 119.300 0.404 0.000 2.596 177 C HA 0.314 4.841 4.460 0.112 0.000 0.414 177 C C 1.950 177.111 174.990 0.285 0.000 1.396 177 C CA 1.418 60.616 59.018 0.300 0.000 1.698 177 C CB -1.185 26.699 27.740 0.240 0.000 2.572 177 C HN 0.743 nan 8.230 nan 0.000 0.604 178 G N 4.757 113.735 108.800 0.297 0.000 2.179 178 G HA2 -0.212 3.816 3.960 0.112 0.000 0.260 178 G HA3 -0.212 3.816 3.960 0.112 0.000 0.260 178 G C -0.141 174.892 174.900 0.220 0.000 0.977 178 G CA 0.526 45.785 45.100 0.265 0.000 0.641 178 G HN 0.939 nan 8.290 nan 0.000 0.533 179 D N 0.735 121.298 120.400 0.271 0.000 2.456 179 D HA 0.442 5.149 4.640 0.112 0.000 0.219 179 D C 1.396 177.837 176.300 0.236 0.000 1.126 179 D CA -0.445 53.669 54.000 0.190 0.000 0.890 179 D CB 0.237 41.110 40.800 0.123 0.000 1.025 179 D HN 0.454 nan 8.370 nan 0.000 0.511 180 E N 1.808 122.120 120.200 0.186 0.000 2.333 180 E HA -0.196 4.222 4.350 0.112 0.000 0.198 180 E C 1.115 177.783 176.600 0.113 0.000 1.007 180 E CA 0.556 57.071 56.400 0.192 0.000 0.845 180 E CB 0.319 30.091 29.700 0.120 0.000 0.766 180 E HN 0.483 nan 8.360 nan 0.000 0.507 181 E N 0.452 120.676 120.200 0.040 0.000 2.338 181 E HA -0.102 4.316 4.350 0.112 0.000 0.197 181 E C 1.531 178.054 176.600 -0.129 0.000 1.007 181 E CA 0.943 57.327 56.400 -0.027 0.000 0.849 181 E CB 0.072 29.755 29.700 -0.030 0.000 0.774 181 E HN 0.251 nan 8.360 nan 0.000 0.506 182 A N -0.693 121.974 122.820 -0.256 0.000 2.238 182 A HA 0.153 4.540 4.320 0.112 0.000 0.210 182 A C -0.383 176.600 177.584 -1.002 0.000 1.179 182 A CA -0.161 51.461 52.037 -0.691 0.000 0.827 182 A CB -0.062 18.397 19.000 -0.901 0.000 0.856 182 A HN 0.249 nan 8.150 nan 0.000 0.488 183 W N -1.572 119.741 121.300 0.021 0.000 2.936 183 W HA 0.463 5.121 4.660 -0.003 0.000 0.338 183 W C 0.367 176.889 176.519 0.006 0.000 1.121 183 W CA -0.862 56.495 57.345 0.021 0.000 1.209 183 W CB 1.111 30.593 29.460 0.037 0.000 1.420 183 W HN 0.056 nan 8.180 nan 0.000 0.516 184 N N 0.499 119.344 118.700 0.241 0.000 2.422 184 N HA -0.003 4.805 4.740 0.112 0.000 0.181 184 N C -0.081 175.500 175.510 0.119 0.000 1.080 184 N CA 0.350 53.473 53.050 0.121 0.000 0.893 184 N CB 0.311 38.834 38.487 0.061 0.000 0.973 184 N HN 0.320 nan 8.380 nan 0.000 0.456 185 S N -0.270 115.528 115.700 0.162 0.000 2.556 185 S HA 0.443 4.981 4.470 0.112 0.000 0.271 185 S C -3.055 171.573 174.600 0.047 0.000 1.135 185 S CA -1.543 56.714 58.200 0.096 0.000 0.858 185 S CB 1.836 65.092 63.200 0.093 0.000 1.114 185 S HN -0.163 nan 8.310 nan 0.000 0.468 186 P HA 0.196 nan 4.420 nan 0.000 0.263 186 P C -0.792 176.288 177.300 -0.367 0.000 1.195 186 P CA -0.034 62.965 63.100 -0.170 0.000 0.762 186 P CB 0.186 31.783 31.700 -0.171 0.000 0.799 187 L N 4.193 125.164 121.223 -0.419 0.000 2.379 187 L HA 0.348 4.755 4.340 0.112 0.000 0.269 187 L C 0.989 177.474 176.870 -0.641 0.000 1.084 187 L CA -0.714 53.831 54.840 -0.492 0.000 0.802 187 L CB 0.698 42.474 42.059 -0.471 0.000 1.175 187 L HN 0.438 nan 8.230 nan 0.000 0.448 188 H N 0.996 119.955 119.070 -0.185 0.000 2.645 188 H HA 0.092 4.725 4.556 0.128 0.000 0.257 188 H C -0.442 174.802 175.328 -0.140 0.000 1.269 188 H CA -0.654 55.307 56.048 -0.146 0.000 1.409 188 H CB 1.237 30.912 29.762 -0.145 0.000 1.434 188 H HN 0.626 nan 8.280 nan 0.000 0.505 189 C N 3.636 122.903 119.300 -0.055 0.000 2.437 189 C HA -0.081 4.447 4.460 0.112 0.000 0.399 189 C C 2.263 177.247 174.990 -0.010 0.000 1.478 189 C CA 0.248 59.246 59.018 -0.033 0.000 1.538 189 C CB -0.430 27.267 27.740 -0.072 0.000 2.506 189 C HN 0.936 nan 8.230 nan 0.000 0.603 190 K N 4.001 124.409 120.400 0.014 0.000 2.152 190 K HA -0.126 4.261 4.320 0.112 0.000 0.206 190 K C 1.887 178.517 176.600 0.051 0.000 1.048 190 K CA 1.762 58.064 56.287 0.025 0.000 0.933 190 K CB -0.198 32.331 32.500 0.047 0.000 0.721 190 K HN 0.895 nan 8.250 nan 0.000 0.447 191 A N 0.881 123.747 122.820 0.077 0.000 2.239 191 A HA -0.062 4.326 4.320 0.112 0.000 0.209 191 A C 1.324 178.921 177.584 0.022 0.000 1.171 191 A CA 0.844 52.937 52.037 0.093 0.000 0.768 191 A CB -0.130 18.967 19.000 0.162 0.000 0.790 191 A HN 0.300 nan 8.150 nan 0.000 0.478 192 E N 0.653 120.844 120.200 -0.014 0.000 2.478 192 E HA -0.004 4.414 4.350 0.112 0.000 0.194 192 E C -0.095 176.497 176.600 -0.014 0.000 1.045 192 E CA 0.127 56.509 56.400 -0.031 0.000 0.868 192 E CB 0.052 29.725 29.700 -0.045 0.000 0.885 192 E HN 0.744 nan 8.360 nan 0.000 0.505 193 E N 1.284 121.483 120.200 -0.001 0.000 2.373 193 E HA 0.196 4.613 4.350 0.112 0.000 0.267 193 E C 0.274 176.875 176.600 0.002 0.000 1.032 193 E CA 0.368 56.767 56.400 -0.002 0.000 0.889 193 E CB 0.913 30.614 29.700 0.002 0.000 0.984 193 E HN -0.008 nan 8.360 nan 0.000 0.425 194 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 194 Q HA 0.000 4.407 4.340 0.112 0.000 0.214 194 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 194 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481