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 1uw4_1_C DATA FIRST_RESID 50 DATA SEQUENCE LSKVVIRRLP PTLTKEQLQE HLQPMPEHDY FEFFSNDTSL YPHMYARAYI DATA SEQUENCE NFKNQEDIIL FRDRFDGYVF LDNKGQEYPA IVEFAPFQKA A 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 50 L HA 0.000 nan 4.340 nan 0.000 0.249 50 L C 0.000 176.755 176.870 -0.192 0.000 1.165 50 L CA 0.000 54.605 54.840 -0.392 0.000 0.813 50 L CB 0.000 41.469 42.059 -0.984 0.000 0.961 51 S N 0.019 115.717 115.700 -0.003 0.000 2.589 51 S HA 0.113 4.583 4.470 -0.000 0.000 0.235 51 S C 0.360 175.134 174.600 0.290 0.000 1.051 51 S CA -0.294 58.012 58.200 0.178 0.000 0.978 51 S CB 0.505 63.782 63.200 0.127 0.000 0.929 51 S HN 0.527 nan 8.310 nan 0.000 0.523 52 K N 2.296 122.835 120.400 0.232 0.000 2.267 52 K HA 0.514 4.834 4.320 -0.000 0.000 0.282 52 K C -1.296 175.537 176.600 0.388 0.000 1.078 52 K CA -0.290 56.157 56.287 0.268 0.000 0.903 52 K CB 0.889 33.456 32.500 0.112 0.000 1.111 52 K HN 0.094 nan 8.250 nan 0.000 0.475 53 V N 4.615 124.756 119.914 0.379 0.000 2.547 53 V HA 0.319 4.439 4.120 -0.000 0.000 0.299 53 V C -0.473 175.779 176.094 0.262 0.000 1.040 53 V CA -0.947 61.511 62.300 0.262 0.000 0.913 53 V CB 1.684 33.567 31.823 0.099 0.000 0.992 53 V HN 0.558 nan 8.190 nan 0.000 0.449 54 V N 6.228 126.242 119.914 0.167 0.000 2.483 54 V HA 0.624 4.744 4.120 -0.000 0.000 0.295 54 V C -0.497 175.605 176.094 0.014 0.000 1.035 54 V CA -0.542 61.754 62.300 -0.006 0.000 0.896 54 V CB 1.613 33.383 31.823 -0.087 0.000 0.986 54 V HN 0.787 nan 8.190 nan 0.000 0.447 55 I N 8.167 128.726 120.570 -0.017 0.000 2.354 55 I HA 0.642 4.812 4.170 -0.000 0.000 0.286 55 I C -0.033 176.042 176.117 -0.070 0.000 1.007 55 I CA -0.364 60.956 61.300 0.034 0.000 1.167 55 I CB 0.386 38.465 38.000 0.132 0.000 1.320 55 I HN 0.877 nan 8.210 nan 0.000 0.458 56 R N 5.242 125.708 120.500 -0.056 0.000 2.922 56 R HA 0.680 5.020 4.340 -0.000 0.000 0.256 56 R C -0.387 175.880 176.300 -0.055 0.000 1.138 56 R CA -0.916 55.130 56.100 -0.089 0.000 0.995 56 R CB 0.794 31.035 30.300 -0.100 0.000 1.226 56 R HN 0.539 nan 8.270 nan 0.000 0.481 57 R N 0.095 120.546 120.500 -0.082 0.000 3.525 57 R HA -0.145 4.195 4.340 -0.000 0.000 0.276 57 R C -0.526 175.897 176.300 0.205 0.000 1.116 57 R CA 0.547 56.599 56.100 -0.080 0.000 0.745 57 R CB -1.898 28.255 30.300 -0.246 0.000 1.185 57 R HN 0.480 nan 8.270 nan 0.000 0.454 58 L N 0.534 121.804 121.223 0.077 0.000 2.453 58 L HA 0.325 4.665 4.340 -0.000 0.000 0.261 58 L C -1.648 175.134 176.870 -0.147 0.000 1.179 58 L CA -2.126 52.666 54.840 -0.080 0.000 0.813 58 L CB 0.209 42.131 42.059 -0.229 0.000 1.110 58 L HN -0.221 nan 8.230 nan 0.000 0.466 59 P HA -0.009 nan 4.420 nan 0.000 0.264 59 P C -2.004 175.082 177.300 -0.358 0.000 1.183 59 P CA -0.853 61.712 63.100 -0.893 0.000 0.763 59 P CB 0.052 31.359 31.700 -0.654 0.000 0.807 60 P HA -0.126 nan 4.420 nan 0.000 0.223 60 P C 0.906 178.186 177.300 -0.033 0.000 1.151 60 P CA 1.619 64.653 63.100 -0.111 0.000 0.787 60 P CB -0.370 31.264 31.700 -0.111 0.000 0.788 61 T N -4.111 110.407 114.554 -0.060 0.000 3.086 61 T HA 0.175 4.525 4.350 -0.000 0.000 0.250 61 T C 0.672 175.375 174.700 0.004 0.000 1.074 61 T CA -0.426 61.667 62.100 -0.012 0.000 0.988 61 T CB -0.652 68.206 68.868 -0.016 0.000 0.988 61 T HN -0.125 nan 8.240 nan 0.000 0.530 62 L N 4.081 125.313 121.223 0.015 0.000 2.461 62 L HA 0.427 4.767 4.340 -0.000 0.000 0.272 62 L C 0.480 177.323 176.870 -0.044 0.000 1.197 62 L CA 0.392 55.244 54.840 0.020 0.000 0.836 62 L CB 0.846 42.919 42.059 0.024 0.000 1.105 62 L HN 0.441 nan 8.230 nan 0.000 0.477 63 T N 0.435 114.836 114.554 -0.255 0.000 2.945 63 T HA 0.301 4.651 4.350 -0.000 0.000 0.286 63 T C 0.892 175.017 174.700 -0.958 0.000 1.025 63 T CA -0.471 61.281 62.100 -0.581 0.000 1.039 63 T CB 1.288 69.969 68.868 -0.312 0.000 1.068 63 T HN 0.703 nan 8.240 nan 0.000 0.497 64 K N 0.592 120.150 120.400 -1.403 0.000 2.089 64 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 64 K C 1.727 178.077 176.600 -0.417 0.000 1.048 64 K CA 2.058 57.747 56.287 -0.996 0.000 0.926 64 K CB -0.175 31.860 32.500 -0.774 0.000 0.714 64 K HN 0.697 nan 8.250 nan 0.000 0.448 65 E N 0.338 120.344 120.200 -0.323 0.000 2.152 65 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 65 E C 2.007 178.555 176.600 -0.087 0.000 0.983 65 E CA 1.206 57.511 56.400 -0.158 0.000 0.818 65 E CB 0.083 29.699 29.700 -0.140 0.000 0.758 65 E HN 0.402 nan 8.360 nan 0.000 0.467 66 Q N -0.173 119.570 119.800 -0.094 0.000 2.172 66 Q HA -0.006 4.334 4.340 -0.000 0.000 0.200 66 Q C 2.099 178.197 176.000 0.164 0.000 0.964 66 Q CA 0.562 56.378 55.803 0.021 0.000 0.855 66 Q CB 0.055 28.826 28.738 0.055 0.000 0.918 66 Q HN 0.286 nan 8.270 nan 0.000 0.444 67 L N 0.502 121.783 121.223 0.095 0.000 2.023 67 L HA -0.220 4.120 4.340 -0.000 0.000 0.205 67 L C 2.478 179.469 176.870 0.201 0.000 1.073 67 L CA 1.539 56.501 54.840 0.203 0.000 0.745 67 L CB -0.308 41.837 42.059 0.143 0.000 0.900 67 L HN 0.363 nan 8.230 nan 0.000 0.435 68 Q N -0.089 119.819 119.800 0.179 0.000 2.112 68 Q HA -0.287 4.053 4.340 -0.000 0.000 0.206 68 Q C 1.926 177.965 176.000 0.064 0.000 0.987 68 Q CA 2.032 57.919 55.803 0.139 0.000 0.858 68 Q CB -0.001 28.858 28.738 0.202 0.000 0.905 68 Q HN 0.536 nan 8.270 nan 0.000 0.420 69 E N -0.642 119.579 120.200 0.034 0.000 2.070 69 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 69 E C 2.047 178.622 176.600 -0.043 0.000 1.004 69 E CA 1.260 57.637 56.400 -0.038 0.000 0.805 69 E CB -0.125 29.503 29.700 -0.120 0.000 0.744 69 E HN 0.546 nan 8.360 nan 0.000 0.451 70 H N -0.067 119.059 119.070 0.092 0.000 2.423 70 H HA -0.041 4.515 4.556 -0.000 0.000 0.297 70 H C 2.186 177.530 175.328 0.026 0.000 1.075 70 H CA 0.875 56.971 56.048 0.079 0.000 1.342 70 H CB 0.070 29.914 29.762 0.137 0.000 1.395 70 H HN 0.176 nan 8.280 nan 0.000 0.530 71 L N 1.315 122.568 121.223 0.051 0.000 2.418 71 L HA -0.024 4.316 4.340 -0.000 0.000 0.218 71 L C 1.001 177.955 176.870 0.140 0.000 1.125 71 L CA 0.178 54.972 54.840 -0.075 0.000 0.835 71 L CB -0.056 41.858 42.059 -0.241 0.000 0.953 71 L HN 0.290 nan 8.230 nan 0.000 0.454 72 Q N 1.745 121.606 119.800 0.101 0.000 2.293 72 Q HA 0.328 4.668 4.340 -0.000 0.000 0.251 72 Q C -2.291 173.774 176.000 0.108 0.000 0.930 72 Q CA -2.031 53.826 55.803 0.089 0.000 0.893 72 Q CB 0.186 28.955 28.738 0.053 0.000 1.215 72 Q HN -0.013 nan 8.270 nan 0.000 0.425 73 P HA 0.097 nan 4.420 nan 0.000 0.276 73 P C -0.574 176.792 177.300 0.110 0.000 1.264 73 P CA 0.094 63.248 63.100 0.089 0.000 0.769 73 P CB 0.601 32.348 31.700 0.079 0.000 0.840 74 M N 5.481 125.122 119.600 0.069 0.000 2.219 74 M HA 0.165 4.645 4.480 -0.000 0.000 0.353 74 M C -1.608 174.727 176.300 0.058 0.000 1.304 74 M CA -1.199 54.110 55.300 0.017 0.000 1.115 74 M CB 0.411 32.955 32.600 -0.093 0.000 1.664 74 M HN 0.281 nan 8.290 nan 0.000 0.459 75 P HA 0.104 nan 4.420 nan 0.000 0.274 75 P C -0.762 176.580 177.300 0.069 0.000 1.237 75 P CA -0.291 62.871 63.100 0.103 0.000 0.793 75 P CB 0.433 32.276 31.700 0.239 0.000 0.977 76 E N 1.805 122.060 120.200 0.091 0.000 2.606 76 E HA -0.055 4.295 4.350 -0.000 0.000 0.248 76 E C 0.092 176.705 176.600 0.022 0.000 1.005 76 E CA 0.404 56.838 56.400 0.058 0.000 0.946 76 E CB -0.055 29.674 29.700 0.048 0.000 0.928 76 E HN 0.510 nan 8.360 nan 0.000 0.494 77 H N 1.664 120.637 119.070 -0.161 0.000 2.980 77 H HA 0.237 4.793 4.556 -0.000 0.000 0.367 77 H C -0.625 174.663 175.328 -0.067 0.000 1.206 77 H CA -1.040 54.886 56.048 -0.202 0.000 1.126 77 H CB 1.546 31.070 29.762 -0.397 0.000 1.838 77 H HN 0.449 nan 8.280 nan 0.000 0.552 78 D N -0.133 120.273 120.400 0.010 0.000 2.417 78 D HA 0.086 4.726 4.640 -0.000 0.000 0.207 78 D C -0.750 175.659 176.300 0.182 0.000 1.075 78 D CA 0.230 54.250 54.000 0.034 0.000 0.851 78 D CB 0.557 41.397 40.800 0.067 0.000 0.976 78 D HN 0.395 nan 8.370 nan 0.000 0.505 79 Y N 0.009 120.391 120.300 0.136 0.000 2.521 79 Y HA 0.385 4.935 4.550 -0.000 0.000 0.328 79 Y C -2.269 173.847 175.900 0.359 0.000 1.151 79 Y CA -1.396 56.825 58.100 0.202 0.000 1.054 79 Y CB 1.112 39.655 38.460 0.138 0.000 1.338 79 Y HN -0.154 nan 8.280 nan 0.000 0.453 80 F N 6.413 126.098 119.950 -0.442 0.000 3.240 80 F HA 0.440 4.967 4.527 0.000 0.000 0.370 80 F C -1.805 173.758 175.800 -0.396 0.000 1.271 80 F CA -0.299 57.533 58.000 -0.281 0.000 1.224 80 F CB 0.639 39.538 39.000 -0.169 0.000 1.624 80 F HN 0.518 nan 8.300 nan 0.000 0.658 81 E N 4.505 124.495 120.200 -0.351 0.000 2.392 81 E HA 0.417 4.767 4.350 -0.000 0.000 0.269 81 E C -1.918 174.605 176.600 -0.128 0.000 0.924 81 E CA -0.766 55.397 56.400 -0.396 0.000 0.784 81 E CB 3.345 32.852 29.700 -0.322 0.000 1.292 81 E HN 0.527 nan 8.360 nan 0.000 0.447 82 F N 1.019 120.575 119.950 -0.655 0.000 2.532 82 F HA 0.622 5.149 4.527 -0.000 0.000 0.321 82 F C -1.447 173.901 175.800 -0.754 0.000 1.089 82 F CA -0.683 57.044 58.000 -0.456 0.000 0.926 82 F CB 0.942 39.700 39.000 -0.405 0.000 1.168 82 F HN 0.312 nan 8.300 nan 0.000 0.459 83 F N 2.730 122.407 119.950 -0.455 0.000 2.591 83 F HA 0.681 5.208 4.527 -0.000 0.000 0.309 83 F C -0.369 175.230 175.800 -0.336 0.000 1.098 83 F CA -0.546 57.324 58.000 -0.217 0.000 0.937 83 F CB 2.169 41.163 39.000 -0.011 0.000 1.250 83 F HN 0.528 nan 8.300 nan 0.000 0.447 84 S N 0.429 116.154 115.700 0.042 0.000 2.661 84 S HA 0.420 4.890 4.470 -0.000 0.000 0.268 84 S C -0.855 173.795 174.600 0.083 0.000 1.162 84 S CA -1.145 57.069 58.200 0.024 0.000 0.817 84 S CB 1.500 64.693 63.200 -0.012 0.000 1.141 84 S HN 0.681 nan 8.310 nan 0.000 0.477 85 N N 1.412 120.159 118.700 0.078 0.000 2.735 85 N HA -0.144 4.596 4.740 -0.000 0.000 0.248 85 N C -0.598 174.964 175.510 0.086 0.000 1.083 85 N CA 1.530 54.629 53.050 0.082 0.000 0.703 85 N CB -1.293 37.234 38.487 0.067 0.000 1.005 85 N HN 0.884 nan 8.380 nan 0.000 0.550 86 D N -2.501 117.957 120.400 0.097 0.000 2.673 86 D HA 0.117 4.757 4.640 -0.000 0.000 0.278 86 D C 0.178 176.529 176.300 0.085 0.000 1.393 86 D CA -0.218 53.836 54.000 0.090 0.000 0.805 86 D CB 0.114 40.977 40.800 0.106 0.000 1.110 86 D HN 0.098 nan 8.370 nan 0.000 0.476 87 T N -0.547 114.068 114.554 0.101 0.000 2.943 87 T HA 0.401 4.751 4.350 -0.000 0.000 0.284 87 T C 1.086 175.849 174.700 0.105 0.000 1.015 87 T CA -0.124 62.041 62.100 0.107 0.000 1.042 87 T CB 1.465 70.418 68.868 0.142 0.000 1.055 87 T HN 0.034 nan 8.240 nan 0.000 0.500 88 S N 2.558 118.314 115.700 0.094 0.000 2.605 88 S HA 0.239 4.709 4.470 -0.000 0.000 0.217 88 S C 0.754 175.428 174.600 0.122 0.000 0.958 88 S CA -0.247 58.007 58.200 0.091 0.000 0.919 88 S CB -0.418 62.818 63.200 0.061 0.000 0.780 88 S HN 0.627 nan 8.310 nan 0.000 0.507 89 L N 1.598 122.915 121.223 0.157 0.000 3.141 89 L HA 0.443 4.783 4.340 -0.000 0.000 0.263 89 L C -0.203 176.831 176.870 0.272 0.000 1.312 89 L CA -0.867 54.086 54.840 0.189 0.000 1.012 89 L CB -0.306 41.838 42.059 0.141 0.000 1.408 89 L HN 0.286 nan 8.230 nan 0.000 0.559 90 Y N 3.939 124.310 120.300 0.119 0.000 2.712 90 Y HA 0.079 4.629 4.550 0.000 0.000 0.333 90 Y C -1.190 174.752 175.900 0.069 0.000 1.225 90 Y CA -1.056 57.086 58.100 0.070 0.000 1.499 90 Y CB 0.760 39.240 38.460 0.034 0.000 1.288 90 Y HN 0.118 nan 8.280 nan 0.000 0.575 91 P HA 0.100 nan 4.420 nan 0.000 0.254 91 P C -1.198 175.717 177.300 -0.641 0.000 1.494 91 P CA 0.148 62.555 63.100 -1.156 0.000 0.961 91 P CB -0.284 30.710 31.700 -1.177 0.000 1.493 92 H N 1.089 120.068 119.070 -0.152 0.000 3.092 92 H HA 0.225 4.781 4.556 -0.000 0.000 0.263 92 H C 0.437 175.747 175.328 -0.031 0.000 1.611 92 H CA 0.037 56.057 56.048 -0.046 0.000 1.457 92 H CB -0.287 29.528 29.762 0.089 0.000 1.731 92 H HN -0.025 nan 8.280 nan 0.000 0.532 93 M N 2.895 122.382 119.600 -0.188 0.000 2.180 93 M HA 0.319 4.799 4.480 -0.000 0.000 0.350 93 M C -0.889 175.179 176.300 -0.386 0.000 1.125 93 M CA -0.673 54.545 55.300 -0.137 0.000 1.031 93 M CB 0.171 32.724 32.600 -0.079 0.000 1.623 93 M HN 0.395 nan 8.290 nan 0.000 0.451 94 Y N 0.105 120.445 120.300 0.067 0.000 2.588 94 Y HA 0.780 5.330 4.550 0.000 0.000 0.343 94 Y C -0.022 175.850 175.900 -0.047 0.000 1.065 94 Y CA -1.071 57.046 58.100 0.029 0.000 1.038 94 Y CB 1.841 40.340 38.460 0.064 0.000 1.297 94 Y HN 0.755 nan 8.280 nan 0.000 0.467 95 A N 1.793 124.638 122.820 0.041 0.000 2.309 95 A HA 1.029 5.349 4.320 -0.000 0.000 0.317 95 A C -0.777 176.660 177.584 -0.245 0.000 1.134 95 A CA -0.748 51.178 52.037 -0.184 0.000 0.866 95 A CB 1.639 20.485 19.000 -0.256 0.000 1.329 95 A HN 0.850 nan 8.150 nan 0.000 0.477 96 R N -1.370 118.844 120.500 -0.477 0.000 2.728 96 R HA 0.771 5.111 4.340 -0.000 0.000 0.274 96 R C -1.283 174.780 176.300 -0.395 0.000 1.030 96 R CA -0.365 55.520 56.100 -0.358 0.000 0.876 96 R CB 1.172 31.314 30.300 -0.264 0.000 1.259 96 R HN 1.646 nan 8.270 nan 0.000 0.468 97 A N 0.798 123.480 122.820 -0.230 0.000 2.572 97 A HA 0.706 5.026 4.320 -0.000 0.000 0.295 97 A C -2.009 175.534 177.584 -0.068 0.000 1.072 97 A CA -0.761 51.294 52.037 0.030 0.000 0.691 97 A CB 1.491 20.700 19.000 0.350 0.000 1.291 97 A HN 0.559 nan 8.150 nan 0.000 0.404 98 Y N 0.467 121.014 120.300 0.410 0.000 2.364 98 Y HA 0.686 5.236 4.550 -0.000 0.000 0.340 98 Y C -0.034 176.122 175.900 0.427 0.000 0.975 98 Y CA -0.436 57.895 58.100 0.384 0.000 1.089 98 Y CB 1.793 40.501 38.460 0.413 0.000 1.192 98 Y HN 0.505 nan 8.280 nan 0.000 0.454 99 I N 2.964 123.772 120.570 0.396 0.000 2.509 99 I HA 0.279 4.449 4.170 -0.000 0.000 0.293 99 I C -0.581 175.691 176.117 0.259 0.000 1.020 99 I CA -0.759 60.645 61.300 0.172 0.000 1.088 99 I CB 1.839 39.606 38.000 -0.387 0.000 1.267 99 I HN 0.620 nan 8.210 nan 0.000 0.430 100 N N 5.762 124.602 118.700 0.234 0.000 2.501 100 N HA 0.366 5.106 4.740 -0.000 0.000 0.245 100 N C -1.182 174.420 175.510 0.154 0.000 0.974 100 N CA -0.402 52.792 53.050 0.240 0.000 0.941 100 N CB 0.795 39.399 38.487 0.194 0.000 1.122 100 N HN 0.253 nan 8.380 nan 0.000 0.507 101 F N 1.982 121.976 119.950 0.073 0.000 2.378 101 F HA 0.295 4.822 4.527 -0.000 0.000 0.319 101 F C 1.943 177.781 175.800 0.064 0.000 1.155 101 F CA -0.408 57.624 58.000 0.053 0.000 1.157 101 F CB 0.872 39.882 39.000 0.016 0.000 1.252 101 F HN 0.295 nan 8.300 nan 0.000 0.550 102 K N 0.348 120.886 120.400 0.230 0.000 2.211 102 K HA 0.108 4.428 4.320 -0.000 0.000 0.201 102 K C -0.044 176.638 176.600 0.136 0.000 1.052 102 K CA 0.639 57.009 56.287 0.139 0.000 0.973 102 K CB -0.102 32.452 32.500 0.090 0.000 0.766 102 K HN 0.650 nan 8.250 nan 0.000 0.466 103 N N -0.762 118.041 118.700 0.170 0.000 2.708 103 N HA 0.076 4.816 4.740 -0.000 0.000 0.257 103 N C -0.032 175.549 175.510 0.118 0.000 1.373 103 N CA -0.393 52.732 53.050 0.124 0.000 0.843 103 N CB 1.615 40.155 38.487 0.089 0.000 1.503 103 N HN -0.199 nan 8.380 nan 0.000 0.504 104 Q N 0.292 120.143 119.800 0.086 0.000 2.167 104 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 104 Q C 1.455 177.485 176.000 0.049 0.000 0.970 104 Q CA 1.349 57.197 55.803 0.075 0.000 0.855 104 Q CB 0.089 28.870 28.738 0.072 0.000 0.911 104 Q HN 0.611 nan 8.270 nan 0.000 0.438 105 E N 0.659 120.891 120.200 0.054 0.000 2.097 105 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 105 E C 0.742 177.370 176.600 0.048 0.000 1.000 105 E CA 1.837 58.266 56.400 0.048 0.000 0.804 105 E CB -0.322 29.410 29.700 0.053 0.000 0.740 105 E HN 0.397 nan 8.360 nan 0.000 0.454 106 D N 0.828 121.273 120.400 0.075 0.000 2.224 106 D HA -0.008 4.632 4.640 -0.000 0.000 0.205 106 D C 2.000 178.282 176.300 -0.030 0.000 0.965 106 D CA 0.892 54.962 54.000 0.118 0.000 0.852 106 D CB -0.043 40.923 40.800 0.276 0.000 0.947 106 D HN 0.255 nan 8.370 nan 0.000 0.494 107 I N 0.471 120.907 120.570 -0.224 0.000 2.252 107 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 107 I C 1.843 177.843 176.117 -0.195 0.000 1.102 107 I CA 0.456 61.470 61.300 -0.477 0.000 1.385 107 I CB -0.061 37.694 38.000 -0.409 0.000 1.064 107 I HN 0.047 nan 8.210 nan 0.000 0.414 108 I N 0.728 121.247 120.570 -0.085 0.000 2.179 108 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 108 I C 2.537 178.650 176.117 -0.007 0.000 1.088 108 I CA 1.901 63.177 61.300 -0.040 0.000 1.357 108 I CB -1.115 36.879 38.000 -0.011 0.000 1.051 108 I HN 0.227 nan 8.210 nan 0.000 0.409 109 L N -0.625 120.614 121.223 0.028 0.000 2.046 109 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 109 L C 2.593 179.509 176.870 0.077 0.000 1.077 109 L CA 1.318 56.186 54.840 0.047 0.000 0.747 109 L CB -0.755 41.350 42.059 0.077 0.000 0.896 109 L HN 0.093 nan 8.230 nan 0.000 0.432 110 F N 1.447 121.398 119.950 0.001 0.000 2.134 110 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 110 F C 2.743 178.608 175.800 0.108 0.000 1.097 110 F CA 1.848 59.920 58.000 0.121 0.000 1.264 110 F CB -0.051 39.005 39.000 0.094 0.000 1.001 110 F HN 0.010 nan 8.300 nan 0.000 0.479 111 R N -0.061 120.493 120.500 0.089 0.000 2.127 111 R HA -0.013 4.327 4.340 -0.000 0.000 0.217 111 R C 1.555 177.818 176.300 -0.061 0.000 1.074 111 R CA 1.665 57.767 56.100 0.003 0.000 0.991 111 R CB -1.310 28.986 30.300 -0.007 0.000 0.895 111 R HN 0.078 nan 8.270 nan 0.000 0.450 112 D N 0.710 121.070 120.400 -0.067 0.000 2.182 112 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 112 D C 1.788 177.998 176.300 -0.150 0.000 0.986 112 D CA 1.322 55.271 54.000 -0.084 0.000 0.847 112 D CB -0.106 40.654 40.800 -0.066 0.000 0.942 112 D HN 0.368 nan 8.370 nan 0.000 0.467 113 R N -1.355 118.988 120.500 -0.263 0.000 2.112 113 R HA 0.080 4.420 4.340 -0.000 0.000 0.216 113 R C 1.445 177.374 176.300 -0.618 0.000 1.080 113 R CA 0.662 56.456 56.100 -0.511 0.000 0.996 113 R CB 0.072 29.900 30.300 -0.786 0.000 0.902 113 R HN 0.153 nan 8.270 nan 0.000 0.449 114 F N -0.785 119.004 119.950 -0.268 0.000 2.746 114 F HA 0.206 4.733 4.527 0.000 0.000 0.313 114 F C 0.057 175.814 175.800 -0.071 0.000 1.095 114 F CA -0.827 57.014 58.000 -0.266 0.000 1.224 114 F CB 0.569 39.167 39.000 -0.669 0.000 1.060 114 F HN -0.076 nan 8.300 nan 0.000 0.584 115 D N 0.153 120.599 120.400 0.077 0.000 2.346 115 D HA 0.372 5.012 4.640 -0.000 0.000 0.260 115 D C 1.008 177.358 176.300 0.083 0.000 1.252 115 D CA 1.484 55.533 54.000 0.081 0.000 0.895 115 D CB 0.597 41.416 40.800 0.031 0.000 1.097 115 D HN 0.411 nan 8.370 nan 0.000 0.489 116 G N 3.422 112.295 108.800 0.121 0.000 2.213 116 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.236 116 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.236 116 G C 0.270 175.242 174.900 0.119 0.000 0.991 116 G CA 0.035 45.191 45.100 0.094 0.000 0.629 116 G HN 0.615 nan 8.290 nan 0.000 0.517 117 Y N 1.910 122.233 120.300 0.038 0.000 2.729 117 Y HA 0.342 4.892 4.550 -0.000 0.000 0.331 117 Y C 0.703 176.592 175.900 -0.018 0.000 1.208 117 Y CA 0.211 58.299 58.100 -0.021 0.000 1.521 117 Y CB 0.644 39.124 38.460 0.034 0.000 1.233 117 Y HN 0.145 nan 8.280 nan 0.000 0.539 118 V N 8.973 128.690 119.914 -0.327 0.000 2.389 118 V HA 0.079 4.199 4.120 -0.000 0.000 0.264 118 V C -0.194 175.773 176.094 -0.211 0.000 1.049 118 V CA -0.300 61.919 62.300 -0.135 0.000 0.932 118 V CB -0.709 31.025 31.823 -0.148 0.000 1.011 118 V HN 0.529 nan 8.190 nan 0.000 0.475 119 F N 4.847 124.864 119.950 0.112 0.000 2.377 119 F HA 0.587 5.114 4.527 -0.000 0.000 0.328 119 F C 0.400 176.274 175.800 0.124 0.000 1.094 119 F CA -0.423 57.626 58.000 0.082 0.000 1.093 119 F CB 1.052 40.099 39.000 0.078 0.000 1.214 119 F HN 0.225 nan 8.300 nan 0.000 0.518 120 L N 1.688 123.074 121.223 0.272 0.000 2.334 120 L HA 0.470 4.810 4.340 -0.000 0.000 0.270 120 L C -0.421 176.570 176.870 0.202 0.000 1.018 120 L CA -1.081 53.901 54.840 0.238 0.000 0.811 120 L CB 1.512 43.663 42.059 0.152 0.000 1.271 120 L HN 0.594 nan 8.230 nan 0.000 0.443 121 D N -0.733 119.782 120.400 0.192 0.000 2.588 121 D HA 0.067 4.707 4.640 -0.000 0.000 0.268 121 D C 0.504 176.863 176.300 0.098 0.000 1.176 121 D CA -0.620 53.439 54.000 0.097 0.000 1.080 121 D CB 0.484 41.336 40.800 0.087 0.000 1.186 121 D HN 0.547 nan 8.370 nan 0.000 0.619 122 N N -0.154 118.587 118.700 0.067 0.000 2.049 122 N HA -0.226 4.514 4.740 -0.000 0.000 0.198 122 N C 0.638 176.186 175.510 0.063 0.000 1.030 122 N CA 1.366 54.451 53.050 0.058 0.000 0.870 122 N CB -0.011 38.500 38.487 0.041 0.000 1.045 122 N HN 0.379 nan 8.380 nan 0.000 0.434 123 K N -0.233 120.209 120.400 0.070 0.000 2.500 123 K HA 0.200 4.520 4.320 -0.000 0.000 0.206 123 K C 0.794 177.432 176.600 0.065 0.000 1.034 123 K CA 0.404 56.726 56.287 0.059 0.000 1.179 123 K CB 0.471 33.000 32.500 0.049 0.000 0.884 123 K HN 0.379 nan 8.250 nan 0.000 0.493 124 G N 1.533 110.381 108.800 0.081 0.000 2.179 124 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 124 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 124 G C -0.161 174.791 174.900 0.087 0.000 0.977 124 G CA -0.087 45.058 45.100 0.075 0.000 0.641 124 G HN 0.439 nan 8.290 nan 0.000 0.533 125 Q N 0.715 120.588 119.800 0.122 0.000 2.332 125 Q HA 0.446 4.786 4.340 -0.000 0.000 0.263 125 Q C 0.284 176.383 176.000 0.165 0.000 0.979 125 Q CA 0.222 56.090 55.803 0.108 0.000 0.885 125 Q CB 0.775 29.588 28.738 0.126 0.000 1.218 125 Q HN 0.574 nan 8.270 nan 0.000 0.405 126 E N 1.808 122.033 120.200 0.042 0.000 2.283 126 E HA 0.138 4.488 4.350 -0.000 0.000 0.278 126 E C -1.188 175.414 176.600 0.002 0.000 1.027 126 E CA -0.135 56.310 56.400 0.075 0.000 0.843 126 E CB 0.688 30.398 29.700 0.016 0.000 1.062 126 E HN 0.458 nan 8.360 nan 0.000 0.401 127 Y N 3.010 123.394 120.300 0.141 0.000 2.681 127 Y HA 0.206 4.756 4.550 -0.000 0.000 0.347 127 Y C -2.189 173.837 175.900 0.210 0.000 1.029 127 Y CA -2.542 55.672 58.100 0.190 0.000 1.279 127 Y CB 1.180 39.776 38.460 0.228 0.000 1.096 127 Y HN 0.375 nan 8.280 nan 0.000 0.580 128 P HA 0.190 nan 4.420 nan 0.000 0.271 128 P C -0.188 177.256 177.300 0.240 0.000 1.226 128 P CA 0.162 63.389 63.100 0.210 0.000 0.765 128 P CB 1.238 33.000 31.700 0.102 0.000 0.835 129 A N 4.653 127.661 122.820 0.314 0.000 2.304 129 A HA 0.553 4.873 4.320 -0.000 0.000 0.271 129 A C 0.135 177.811 177.584 0.153 0.000 1.091 129 A CA -0.647 51.543 52.037 0.255 0.000 0.812 129 A CB 0.125 19.347 19.000 0.370 0.000 1.056 129 A HN 0.534 nan 8.150 nan 0.000 0.489 130 I N 1.307 121.931 120.570 0.090 0.000 2.406 130 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 130 I C -0.956 175.199 176.117 0.063 0.000 0.999 130 I CA -0.665 60.669 61.300 0.057 0.000 1.124 130 I CB 1.975 39.982 38.000 0.013 0.000 1.289 130 I HN 0.255 nan 8.210 nan 0.000 0.441 131 V N 6.341 126.297 119.914 0.069 0.000 2.357 131 V HA 0.459 4.579 4.120 -0.000 0.000 0.284 131 V C -0.216 175.885 176.094 0.011 0.000 1.018 131 V CA -0.403 61.947 62.300 0.084 0.000 0.841 131 V CB 1.377 33.286 31.823 0.143 0.000 0.991 131 V HN 0.757 nan 8.190 nan 0.000 0.437 132 E N 2.573 122.770 120.200 -0.005 0.000 2.446 132 E HA 0.523 4.873 4.350 -0.000 0.000 0.276 132 E C -1.314 175.258 176.600 -0.047 0.000 0.969 132 E CA -0.954 55.416 56.400 -0.049 0.000 0.800 132 E CB 2.426 32.144 29.700 0.031 0.000 1.341 132 E HN 0.467 nan 8.360 nan 0.000 0.460 133 F N 1.500 121.487 119.950 0.062 0.000 2.538 133 F HA 0.187 4.714 4.527 -0.000 0.000 0.371 133 F C 0.955 176.815 175.800 0.100 0.000 1.087 133 F CA -0.363 57.678 58.000 0.069 0.000 1.250 133 F CB 0.595 39.621 39.000 0.044 0.000 1.110 133 F HN 0.408 nan 8.300 nan 0.000 0.570 134 A N 6.302 129.337 122.820 0.359 0.000 2.540 134 A HA 0.133 4.453 4.320 -0.000 0.000 0.239 134 A C -1.364 176.360 177.584 0.234 0.000 1.061 134 A CA -1.113 51.111 52.037 0.312 0.000 0.758 134 A CB -0.188 19.026 19.000 0.357 0.000 0.991 134 A HN 0.593 nan 8.150 nan 0.000 0.502 135 P HA -0.037 nan 4.420 nan 0.000 0.223 135 P C -0.050 177.374 177.300 0.207 0.000 1.151 135 P CA 0.919 64.120 63.100 0.167 0.000 0.787 135 P CB 0.103 31.883 31.700 0.133 0.000 0.788 136 F N 1.288 121.244 119.950 0.011 0.000 2.427 136 F HA 0.347 4.874 4.527 -0.000 0.000 0.348 136 F C 1.119 176.887 175.800 -0.053 0.000 1.125 136 F CA -1.096 56.880 58.000 -0.041 0.000 0.989 136 F CB 1.277 40.228 39.000 -0.082 0.000 1.165 136 F HN -0.337 nan 8.300 nan 0.000 0.442 137 Q N 3.351 122.943 119.800 -0.346 0.000 2.392 137 Q HA 0.042 4.382 4.340 -0.000 0.000 0.203 137 Q C 0.293 175.979 176.000 -0.523 0.000 0.917 137 Q CA 0.223 55.826 55.803 -0.333 0.000 0.939 137 Q CB 0.181 28.801 28.738 -0.196 0.000 1.063 137 Q HN 0.573 nan 8.270 nan 0.000 0.516 138 K N 1.211 121.011 120.400 -1.001 0.000 2.416 138 K HA 0.267 4.587 4.320 -0.000 0.000 0.283 138 K C -0.737 175.514 176.600 -0.583 0.000 1.037 138 K CA -0.120 55.702 56.287 -0.774 0.000 0.995 138 K CB 0.565 32.517 32.500 -0.913 0.000 0.938 138 K HN -0.029 nan 8.250 nan 0.000 0.475 139 A N 3.256 125.824 122.820 -0.420 0.000 2.305 139 A HA 0.607 4.927 4.320 -0.000 0.000 0.322 139 A C -0.159 177.160 177.584 -0.441 0.000 1.187 139 A CA -0.593 51.142 52.037 -0.505 0.000 0.825 139 A CB 1.178 19.894 19.000 -0.472 0.000 1.164 139 A HN 0.866 nan 8.150 nan 0.000 0.498 140 A N 0.000 122.503 122.820 -0.528 0.000 2.254 140 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 140 A CA 0.000 51.908 52.037 -0.214 0.000 0.836 140 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486