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 3nwh_1_A DATA FIRST_RESID 48 DATA SEQUENCE ANSEACRDGL RAVXECRNVT HLLQQELTEA QKGFQDVEAQ AATCNHTVXA DATA SEQUENCE LXASLDAEKA QGQKKVEELE GEITTLNHKL QDASAEVERL RRENQVLSVR DATA SEQUENCE IADKK 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 48 A HA 0.000 nan 4.320 nan 0.000 0.244 48 A C 0.000 177.584 177.584 0.000 0.000 1.274 48 A CA 0.000 52.037 52.037 0.000 0.000 0.836 48 A CB 0.000 19.000 19.000 0.000 0.000 0.831 49 N N 0.941 119.641 118.700 0.000 0.000 2.014 49 N HA -0.135 4.605 4.740 0.000 0.000 0.194 49 N C 1.524 177.034 175.510 0.000 0.000 1.083 49 N CA 1.973 55.023 53.050 0.000 0.000 0.870 49 N CB -0.123 38.364 38.487 0.000 0.000 1.061 49 N HN 0.352 nan 8.380 nan 0.000 0.427 50 S N 0.965 116.665 115.700 0.000 0.000 2.537 50 S HA -0.100 4.370 4.470 0.000 0.000 0.240 50 S C 1.564 176.164 174.600 0.000 0.000 0.981 50 S CA 0.392 58.592 58.200 0.001 0.000 0.948 50 S CB -0.153 63.048 63.200 0.001 0.000 0.759 50 S HN 0.344 nan 8.310 nan 0.000 0.531 51 E N 1.138 121.338 120.200 0.000 0.000 2.209 51 E HA -0.164 4.186 4.350 0.000 0.000 0.196 51 E C 1.962 178.562 176.600 0.000 0.000 0.993 51 E CA 0.974 57.374 56.400 0.000 0.000 0.819 51 E CB -0.106 29.594 29.700 0.000 0.000 0.745 51 E HN 0.569 nan 8.360 nan 0.000 0.477 52 A N 0.053 122.872 122.820 -0.000 0.000 1.898 52 A HA -0.103 4.217 4.320 0.000 0.000 0.214 52 A C 2.395 179.979 177.584 -0.000 0.000 1.183 52 A CA 0.776 52.813 52.037 -0.000 0.000 0.622 52 A CB -0.757 18.243 19.000 -0.000 0.000 0.824 52 A HN 0.461 nan 8.150 nan 0.000 0.444 53 C N -0.952 118.348 119.300 -0.000 0.000 2.413 53 C HA -0.072 4.388 4.460 0.000 0.000 0.276 53 C C 2.834 177.824 174.990 -0.000 0.000 1.248 53 C CA 1.569 60.587 59.018 -0.000 0.000 1.742 53 C CB -1.107 26.633 27.740 0.000 0.000 2.017 53 C HN 0.724 nan 8.230 nan 0.000 0.481 54 R N 1.554 122.054 120.500 0.000 0.000 2.070 54 R HA -0.095 4.245 4.340 0.000 0.000 0.232 54 R C 1.701 178.001 176.300 0.000 0.000 1.138 54 R CA 2.267 58.367 56.100 0.000 0.000 0.936 54 R CB -1.026 29.275 30.300 0.001 0.000 0.839 54 R HN 0.408 nan 8.270 nan 0.000 0.429 55 D N -0.695 119.705 120.400 -0.000 0.000 2.123 55 D HA -0.086 4.554 4.640 0.000 0.000 0.196 55 D C 1.737 178.036 176.300 -0.002 0.000 0.992 55 D CA 1.688 55.687 54.000 -0.001 0.000 0.833 55 D CB -0.743 40.057 40.800 -0.001 0.000 0.954 55 D HN 0.525 nan 8.370 nan 0.000 0.455 56 G N 0.505 109.304 108.800 -0.002 0.000 2.440 56 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 56 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 56 G C 1.741 176.639 174.900 -0.003 0.000 1.154 56 G CA 0.319 45.418 45.100 -0.003 0.000 0.767 56 G HN 0.270 nan 8.290 nan 0.000 0.552 57 L N -0.537 120.685 121.223 -0.002 0.000 2.093 57 L HA 0.007 4.347 4.340 0.000 0.000 0.208 57 L C 3.233 180.102 176.870 -0.002 0.000 1.085 57 L CA 0.824 55.663 54.840 -0.001 0.000 0.755 57 L CB -0.233 41.826 42.059 0.000 0.000 0.904 57 L HN 0.177 nan 8.230 nan 0.000 0.435 58 R N -0.294 120.205 120.500 -0.001 0.000 2.066 58 R HA -0.125 4.215 4.340 0.000 0.000 0.232 58 R C 2.423 178.721 176.300 -0.004 0.000 1.131 58 R CA 1.311 57.411 56.100 -0.001 0.000 0.955 58 R CB -0.532 29.768 30.300 -0.000 0.000 0.851 58 R HN 0.322 nan 8.270 nan 0.000 0.432 59 A N 1.076 123.893 122.820 -0.005 0.000 1.917 59 A HA -0.094 4.226 4.320 0.000 0.000 0.219 59 A C 1.407 178.984 177.584 -0.012 0.000 1.182 59 A CA 1.094 53.126 52.037 -0.008 0.000 0.633 59 A CB -0.528 18.467 19.000 -0.007 0.000 0.819 59 A HN 0.081 nan 8.150 nan 0.000 0.448 63 C N 1.333 120.609 119.300 -0.040 0.000 2.429 63 C HA 0.033 4.493 4.460 0.000 0.000 0.277 63 C C 2.543 177.472 174.990 -0.103 0.000 1.262 63 C CA 1.433 60.417 59.018 -0.056 0.000 1.733 63 C CB -0.848 26.864 27.740 -0.046 0.000 2.010 63 C HN 0.381 nan 8.230 nan 0.000 0.483 64 R N 1.042 121.472 120.500 -0.116 0.000 2.081 64 R HA -0.104 4.236 4.340 0.000 0.000 0.235 64 R C 2.034 178.131 176.300 -0.339 0.000 1.131 64 R CA 1.434 57.397 56.100 -0.228 0.000 0.960 64 R CB -0.247 29.972 30.300 -0.136 0.000 0.856 64 R HN 0.614 nan 8.270 nan 0.000 0.436 65 N N -0.068 118.556 118.700 -0.127 0.000 2.142 65 N HA -0.134 4.606 4.740 0.000 0.000 0.186 65 N C 1.847 177.334 175.510 -0.039 0.000 1.023 65 N CA 1.208 54.244 53.050 -0.023 0.000 0.852 65 N CB -0.218 38.290 38.487 0.034 0.000 0.998 65 N HN 0.057 nan 8.380 nan 0.000 0.424 66 V N 1.600 121.480 119.914 -0.056 0.000 2.343 66 V HA -0.216 3.904 4.120 0.000 0.000 0.247 66 V C 2.806 178.867 176.094 -0.055 0.000 1.051 66 V CA 2.256 64.534 62.300 -0.038 0.000 1.036 66 V CB -1.102 30.702 31.823 -0.031 0.000 0.654 66 V HN 0.536 nan 8.190 nan 0.000 0.451 67 T N -2.054 112.427 114.554 -0.121 0.000 2.867 67 T HA -0.244 4.106 4.350 0.000 0.000 0.268 67 T C 1.632 176.290 174.700 -0.071 0.000 1.057 67 T CA 1.799 63.834 62.100 -0.108 0.000 1.136 67 T CB -0.658 68.138 68.868 -0.120 0.000 0.874 67 T HN 0.671 nan 8.240 nan 0.000 0.466 68 H N 0.447 119.519 119.070 0.004 0.000 2.353 68 H HA 0.016 4.572 4.556 0.000 0.000 0.298 68 H C 2.191 177.521 175.328 0.004 0.000 1.103 68 H CA 1.366 57.417 56.048 0.004 0.000 1.293 68 H CB -0.242 29.521 29.762 0.003 0.000 1.372 68 H HN 0.206 nan 8.280 nan 0.000 0.501 69 L N 0.404 121.693 121.223 0.109 0.000 2.046 69 L HA -0.138 4.202 4.340 0.000 0.000 0.208 69 L C 2.125 179.020 176.870 0.043 0.000 1.077 69 L CA 1.100 55.978 54.840 0.063 0.000 0.747 69 L CB -0.610 41.473 42.059 0.040 0.000 0.896 69 L HN 0.218 nan 8.230 nan 0.000 0.432 70 L N -0.551 120.691 121.223 0.031 0.000 1.971 70 L HA -0.265 4.075 4.340 0.000 0.000 0.215 70 L C 2.584 179.475 176.870 0.035 0.000 1.072 70 L CA 1.869 56.724 54.840 0.025 0.000 0.758 70 L CB -1.061 41.005 42.059 0.012 0.000 0.889 70 L HN 0.388 nan 8.230 nan 0.000 0.433 71 Q N -0.561 119.268 119.800 0.049 0.000 2.133 71 Q HA -0.300 4.040 4.340 0.000 0.000 0.208 71 Q C 2.220 178.247 176.000 0.045 0.000 0.991 71 Q CA 2.276 58.112 55.803 0.055 0.000 0.867 71 Q CB -0.409 28.378 28.738 0.080 0.000 0.911 71 Q HN 0.695 nan 8.270 nan 0.000 0.417 72 Q N 0.005 119.833 119.800 0.046 0.000 2.050 72 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 72 Q C 2.014 178.028 176.000 0.024 0.000 0.980 72 Q CA 1.044 56.865 55.803 0.031 0.000 0.840 72 Q CB 0.042 28.798 28.738 0.029 0.000 0.898 72 Q HN 0.333 nan 8.270 nan 0.000 0.424 73 E N 0.477 120.691 120.200 0.023 0.000 2.150 73 E HA -0.119 4.231 4.350 0.000 0.000 0.193 73 E C 2.078 178.689 176.600 0.019 0.000 0.985 73 E CA 0.691 57.100 56.400 0.015 0.000 0.814 73 E CB -0.007 29.701 29.700 0.012 0.000 0.752 73 E HN 0.385 nan 8.360 nan 0.000 0.466 74 L N 0.640 121.880 121.223 0.028 0.000 2.083 74 L HA -0.149 4.191 4.340 0.000 0.000 0.209 74 L C 2.535 179.429 176.870 0.040 0.000 1.083 74 L CA 1.255 56.118 54.840 0.038 0.000 0.752 74 L CB -0.646 41.439 42.059 0.042 0.000 0.899 74 L HN 0.070 nan 8.230 nan 0.000 0.433 75 T N -1.020 113.554 114.554 0.033 0.000 2.684 75 T HA -0.237 4.113 4.350 0.000 0.000 0.267 75 T C 1.796 176.509 174.700 0.023 0.000 1.036 75 T CA 1.587 63.705 62.100 0.030 0.000 1.148 75 T CB -0.127 68.755 68.868 0.023 0.000 0.863 75 T HN 0.217 nan 8.240 nan 0.000 0.436 76 E N 1.132 121.339 120.200 0.012 0.000 2.051 76 E HA -0.025 4.325 4.350 0.000 0.000 0.192 76 E C 2.297 178.885 176.600 -0.019 0.000 0.991 76 E CA 1.212 57.610 56.400 -0.004 0.000 0.799 76 E CB -0.568 29.126 29.700 -0.009 0.000 0.748 76 E HN 0.441 nan 8.360 nan 0.000 0.449 77 A N 0.368 123.181 122.820 -0.013 0.000 1.948 77 A HA -0.314 4.006 4.320 0.000 0.000 0.220 77 A C 2.180 179.773 177.584 0.014 0.000 1.177 77 A CA 2.044 54.060 52.037 -0.035 0.000 0.636 77 A CB -0.671 18.342 19.000 0.023 0.000 0.815 77 A HN 0.404 nan 8.150 nan 0.000 0.449 78 Q N -0.281 119.565 119.800 0.077 0.000 2.083 78 Q HA -0.183 4.157 4.340 0.000 0.000 0.198 78 Q C 2.091 178.148 176.000 0.094 0.000 0.969 78 Q CA 1.804 57.688 55.803 0.136 0.000 0.838 78 Q CB -0.161 28.636 28.738 0.097 0.000 0.900 78 Q HN 0.709 nan 8.270 nan 0.000 0.436 79 K N -0.265 120.157 120.400 0.036 0.000 2.001 79 K HA -0.177 4.143 4.320 0.000 0.000 0.214 79 K C 1.958 178.553 176.600 -0.007 0.000 1.050 79 K CA 1.825 58.121 56.287 0.016 0.000 0.934 79 K CB -0.844 31.655 32.500 -0.003 0.000 0.718 79 K HN 0.309 nan 8.250 nan 0.000 0.443 80 G N 0.602 109.360 108.800 -0.071 0.000 2.703 80 G HA2 -0.316 3.644 3.960 0.000 0.000 0.222 80 G HA3 -0.316 3.644 3.960 0.000 0.000 0.222 80 G C 1.289 176.092 174.900 -0.162 0.000 1.183 80 G CA 1.591 46.583 45.100 -0.180 0.000 0.775 80 G HN 0.368 nan 8.290 nan 0.000 0.615 81 F N 0.844 120.797 119.950 0.005 0.000 2.206 81 F HA 0.053 4.580 4.527 0.000 0.000 0.298 81 F C 3.097 178.900 175.800 0.006 0.000 1.090 81 F CA 1.449 59.453 58.000 0.005 0.000 1.323 81 F CB -0.592 38.411 39.000 0.005 0.000 1.028 81 F HN 0.185 nan 8.300 nan 0.000 0.492 82 Q N 0.197 120.105 119.800 0.180 0.000 2.030 82 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 82 Q C 1.823 177.865 176.000 0.071 0.000 0.986 82 Q CA 1.991 57.856 55.803 0.103 0.000 0.843 82 Q CB -0.299 28.482 28.738 0.072 0.000 0.904 82 Q HN 0.271 nan 8.270 nan 0.000 0.420 83 D N -0.424 120.002 120.400 0.043 0.000 2.144 83 D HA -0.118 4.522 4.640 0.000 0.000 0.199 83 D C 1.892 178.209 176.300 0.029 0.000 0.984 83 D CA 0.696 54.710 54.000 0.023 0.000 0.834 83 D CB -0.200 40.599 40.800 -0.001 0.000 0.955 83 D HN 0.023 nan 8.370 nan 0.000 0.465 84 V N 0.724 120.659 119.914 0.036 0.000 2.287 84 V HA -0.261 3.859 4.120 0.000 0.000 0.248 84 V C 2.397 178.529 176.094 0.064 0.000 1.053 84 V CA 1.803 64.131 62.300 0.046 0.000 1.027 84 V CB -0.368 31.490 31.823 0.059 0.000 0.646 84 V HN 0.203 nan 8.190 nan 0.000 0.447 85 E N -0.370 119.880 120.200 0.083 0.000 2.097 85 E HA -0.276 4.074 4.350 0.000 0.000 0.196 85 E C 2.234 178.864 176.600 0.051 0.000 1.000 85 E CA 1.524 57.964 56.400 0.067 0.000 0.804 85 E CB -0.302 29.439 29.700 0.068 0.000 0.740 85 E HN 0.617 nan 8.360 nan 0.000 0.454 86 A N 0.641 123.488 122.820 0.044 0.000 1.841 86 A HA -0.318 4.002 4.320 0.000 0.000 0.216 86 A C 2.086 179.691 177.584 0.034 0.000 1.199 86 A CA 2.020 54.077 52.037 0.034 0.000 0.621 86 A CB -0.818 18.196 19.000 0.024 0.000 0.835 86 A HN 0.300 nan 8.150 nan 0.000 0.445 87 Q N -0.762 119.056 119.800 0.030 0.000 2.152 87 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 87 Q C 2.369 178.391 176.000 0.037 0.000 0.985 87 Q CA 1.677 57.497 55.803 0.028 0.000 0.863 87 Q CB -0.446 28.304 28.738 0.019 0.000 0.904 87 Q HN 0.711 nan 8.270 nan 0.000 0.422 88 A N 0.841 123.686 122.820 0.042 0.000 1.902 88 A HA -0.173 4.147 4.320 0.000 0.000 0.217 88 A C 2.279 179.896 177.584 0.055 0.000 1.181 88 A CA 1.641 53.704 52.037 0.043 0.000 0.623 88 A CB -0.968 18.058 19.000 0.043 0.000 0.818 88 A HN 0.426 nan 8.150 nan 0.000 0.443 89 A N -0.931 121.928 122.820 0.066 0.000 1.865 89 A HA -0.147 4.173 4.320 0.000 0.000 0.217 89 A C 2.328 180.000 177.584 0.147 0.000 1.191 89 A CA 2.503 54.602 52.037 0.104 0.000 0.623 89 A CB -1.510 17.548 19.000 0.097 0.000 0.826 89 A HN 0.431 nan 8.150 nan 0.000 0.444 90 T N -0.601 114.011 114.554 0.096 0.000 2.665 90 T HA -0.241 4.109 4.350 0.000 0.000 0.268 90 T C 1.918 176.675 174.700 0.095 0.000 1.035 90 T CA 1.760 63.909 62.100 0.082 0.000 1.151 90 T CB -0.773 68.117 68.868 0.037 0.000 0.862 90 T HN 0.593 nan 8.240 nan 0.000 0.438 91 C N 1.558 120.898 119.300 0.066 0.000 2.429 91 C HA -0.047 4.413 4.460 0.000 0.000 0.277 91 C C 2.804 177.823 174.990 0.048 0.000 1.262 91 C CA 0.718 59.766 59.018 0.050 0.000 1.733 91 C CB -1.351 26.409 27.740 0.033 0.000 2.010 91 C HN 0.639 nan 8.230 nan 0.000 0.483 92 N N 0.252 118.977 118.700 0.043 0.000 2.166 92 N HA -0.146 4.594 4.740 0.000 0.000 0.186 92 N C 1.402 176.890 175.510 -0.036 0.000 1.019 92 N CA 1.707 54.755 53.050 -0.005 0.000 0.856 92 N CB -0.477 37.994 38.487 -0.027 0.000 0.993 92 N HN 0.646 nan 8.380 nan 0.000 0.426 93 H N -1.031 118.042 119.070 0.005 0.000 2.321 93 H HA 0.006 4.562 4.556 0.000 0.000 0.300 93 H C 1.795 177.125 175.328 0.004 0.000 1.087 93 H CA 2.163 58.214 56.048 0.004 0.000 1.319 93 H CB -0.390 29.375 29.762 0.004 0.000 1.379 93 H HN 0.172 nan 8.280 nan 0.000 0.501 94 T N 0.411 115.041 114.554 0.127 0.000 2.665 94 T HA -0.137 4.213 4.350 0.000 0.000 0.268 94 T C 1.258 175.980 174.700 0.038 0.000 1.035 94 T CA 0.968 63.108 62.100 0.068 0.000 1.151 94 T CB -0.381 68.515 68.868 0.047 0.000 0.862 94 T HN -0.009 nan 8.240 nan 0.000 0.438 101 S N 0.254 115.958 115.700 0.007 0.000 2.515 101 S HA 0.014 4.484 4.470 0.000 0.000 0.231 101 S C 1.788 176.391 174.600 0.005 0.000 0.987 101 S CA 1.393 59.597 58.200 0.007 0.000 0.936 101 S CB -0.307 62.898 63.200 0.009 0.000 0.766 101 S HN 0.870 nan 8.310 nan 0.000 0.528 102 L N 1.606 122.831 121.223 0.004 0.000 2.023 102 L HA 0.027 4.367 4.340 0.000 0.000 0.205 102 L C 2.080 178.951 176.870 0.002 0.000 1.073 102 L CA 2.094 56.936 54.840 0.002 0.000 0.745 102 L CB -0.679 41.381 42.059 0.002 0.000 0.900 102 L HN 0.111 nan 8.230 nan 0.000 0.435 103 D N 0.160 120.560 120.400 0.001 0.000 2.126 103 D HA -0.263 4.377 4.640 0.000 0.000 0.190 103 D C 2.175 178.476 176.300 0.001 0.000 1.001 103 D CA 1.733 55.733 54.000 0.001 0.000 0.841 103 D CB -0.399 40.401 40.800 0.000 0.000 0.949 103 D HN 0.523 nan 8.370 nan 0.000 0.446 104 A N 0.810 123.631 122.820 0.002 0.000 1.859 104 A HA -0.309 4.011 4.320 0.000 0.000 0.218 104 A C 2.189 179.774 177.584 0.002 0.000 1.209 104 A CA 2.536 54.574 52.037 0.002 0.000 0.639 104 A CB -1.029 17.973 19.000 0.004 0.000 0.835 104 A HN 0.248 nan 8.150 nan 0.000 0.450 105 E N -0.265 119.937 120.200 0.002 0.000 2.065 105 E HA -0.256 4.094 4.350 0.000 0.000 0.201 105 E C 1.968 178.569 176.600 0.001 0.000 1.016 105 E CA 2.225 58.626 56.400 0.001 0.000 0.818 105 E CB -0.240 29.460 29.700 0.002 0.000 0.749 105 E HN 0.613 nan 8.360 nan 0.000 0.453 106 K N -0.545 119.855 120.400 0.001 0.000 2.044 106 K HA -0.194 4.126 4.320 0.000 0.000 0.210 106 K C 2.047 178.647 176.600 -0.000 0.000 1.049 106 K CA 1.576 57.863 56.287 0.000 0.000 0.927 106 K CB -0.309 32.191 32.500 -0.000 0.000 0.713 106 K HN 0.248 nan 8.250 nan 0.000 0.443 107 A N 0.909 123.729 122.820 0.000 0.000 1.855 107 A HA -0.180 4.140 4.320 0.000 0.000 0.215 107 A C 2.055 179.639 177.584 -0.000 0.000 1.191 107 A CA 1.217 53.254 52.037 -0.000 0.000 0.613 107 A CB -0.447 18.553 19.000 0.000 0.000 0.829 107 A HN 0.207 nan 8.150 nan 0.000 0.442 108 Q N -0.142 119.658 119.800 0.000 0.000 2.152 108 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 108 Q C 2.119 178.119 176.000 -0.001 0.000 0.985 108 Q CA 1.726 57.529 55.803 -0.000 0.000 0.863 108 Q CB -1.138 27.600 28.738 0.000 0.000 0.904 108 Q HN 0.646 nan 8.270 nan 0.000 0.422 109 G N 1.786 110.585 108.800 -0.001 0.000 2.414 109 G HA2 -0.299 3.661 3.960 0.000 0.000 0.215 109 G HA3 -0.299 3.661 3.960 0.000 0.000 0.215 109 G C 1.422 176.321 174.900 -0.002 0.000 1.188 109 G CA 1.031 46.130 45.100 -0.001 0.000 0.783 109 G HN 0.546 nan 8.290 nan 0.000 0.537 110 Q N 0.068 119.867 119.800 -0.002 0.000 2.472 110 Q HA 0.227 4.567 4.340 0.000 0.000 0.208 110 Q C 2.043 178.042 176.000 -0.003 0.000 0.958 110 Q CA 1.257 57.059 55.803 -0.002 0.000 0.932 110 Q CB 0.009 28.746 28.738 -0.002 0.000 1.007 110 Q HN 0.496 nan 8.270 nan 0.000 0.508 111 K N 0.999 121.397 120.400 -0.002 0.000 2.076 111 K HA -0.070 4.250 4.320 0.000 0.000 0.204 111 K C 1.876 178.474 176.600 -0.004 0.000 1.051 111 K CA 1.011 57.297 56.287 -0.003 0.000 0.949 111 K CB 0.146 32.645 32.500 -0.002 0.000 0.726 111 K HN 0.147 nan 8.250 nan 0.000 0.443 112 K N 0.198 120.596 120.400 -0.004 0.000 2.031 112 K HA -0.066 4.254 4.320 0.000 0.000 0.205 112 K C 1.914 178.510 176.600 -0.006 0.000 1.049 112 K CA 1.033 57.317 56.287 -0.004 0.000 0.939 112 K CB 0.017 32.514 32.500 -0.004 0.000 0.717 112 K HN -0.060 nan 8.250 nan 0.000 0.438 113 V N 1.565 121.476 119.914 -0.005 0.000 2.250 113 V HA -0.345 3.775 4.120 0.000 0.000 0.253 113 V C 1.996 178.085 176.094 -0.008 0.000 1.065 113 V CA 2.195 64.491 62.300 -0.007 0.000 1.039 113 V CB -0.423 31.397 31.823 -0.005 0.000 0.647 113 V HN 0.409 nan 8.190 nan 0.000 0.446 114 E N -0.843 119.352 120.200 -0.007 0.000 2.150 114 E HA -0.200 4.150 4.350 0.000 0.000 0.193 114 E C 2.316 178.910 176.600 -0.011 0.000 0.985 114 E CA 1.091 57.486 56.400 -0.008 0.000 0.814 114 E CB -0.081 29.616 29.700 -0.006 0.000 0.752 114 E HN 0.646 nan 8.360 nan 0.000 0.466 115 E N -0.019 120.175 120.200 -0.009 0.000 2.150 115 E HA -0.139 4.211 4.350 0.000 0.000 0.193 115 E C 1.926 178.517 176.600 -0.014 0.000 0.985 115 E CA 0.697 57.091 56.400 -0.011 0.000 0.814 115 E CB 0.133 29.828 29.700 -0.008 0.000 0.752 115 E HN 0.300 nan 8.360 nan 0.000 0.466 116 L N 0.136 121.351 121.223 -0.014 0.000 2.307 116 L HA -0.012 4.328 4.340 0.000 0.000 0.211 116 L C 2.063 178.920 176.870 -0.022 0.000 1.099 116 L CA 0.471 55.301 54.840 -0.016 0.000 0.816 116 L CB -0.085 41.966 42.059 -0.013 0.000 0.952 116 L HN 0.031 nan 8.230 nan 0.000 0.455 117 E N 0.539 120.726 120.200 -0.020 0.000 2.152 117 E HA -0.120 4.230 4.350 0.000 0.000 0.192 117 E C 2.204 178.782 176.600 -0.036 0.000 0.983 117 E CA 0.901 57.285 56.400 -0.025 0.000 0.818 117 E CB -0.130 29.559 29.700 -0.019 0.000 0.758 117 E HN 0.502 nan 8.360 nan 0.000 0.467 118 G N 1.244 110.025 108.800 -0.032 0.000 2.480 118 G HA2 -0.317 3.643 3.960 0.000 0.000 0.216 118 G HA3 -0.317 3.643 3.960 0.000 0.000 0.216 118 G C 1.415 176.281 174.900 -0.056 0.000 1.200 118 G CA 0.614 45.691 45.100 -0.039 0.000 0.782 118 G HN 0.184 nan 8.290 nan 0.000 0.554 119 E N -0.226 119.948 120.200 -0.043 0.000 2.204 119 E HA -0.067 4.283 4.350 0.000 0.000 0.195 119 E C 2.550 179.114 176.600 -0.059 0.000 0.990 119 E CA 0.367 56.739 56.400 -0.045 0.000 0.821 119 E CB -0.109 29.574 29.700 -0.029 0.000 0.750 119 E HN 0.502 nan 8.360 nan 0.000 0.477 120 I N 0.261 120.796 120.570 -0.058 0.000 2.179 120 I HA -0.283 3.887 4.170 0.000 0.000 0.242 120 I C 2.538 178.590 176.117 -0.108 0.000 1.088 120 I CA 1.131 62.394 61.300 -0.063 0.000 1.357 120 I CB -0.220 37.751 38.000 -0.047 0.000 1.051 120 I HN 0.085 nan 8.210 nan 0.000 0.409 121 T N -0.145 114.323 114.554 -0.144 0.000 2.607 121 T HA -0.274 4.076 4.350 0.000 0.000 0.267 121 T C 2.018 176.439 174.700 -0.465 0.000 1.049 121 T CA 2.650 64.584 62.100 -0.277 0.000 1.162 121 T CB -0.474 68.262 68.868 -0.220 0.000 0.863 121 T HN 0.614 nan 8.240 nan 0.000 0.424 122 T N 0.781 115.159 114.554 -0.294 0.000 2.746 122 T HA -0.023 4.327 4.350 0.000 0.000 0.267 122 T C 2.059 176.688 174.700 -0.117 0.000 1.039 122 T CA 1.152 63.128 62.100 -0.207 0.000 1.142 122 T CB -0.739 68.088 68.868 -0.069 0.000 0.866 122 T HN 0.309 nan 8.240 nan 0.000 0.444 123 L N 1.242 122.410 121.223 -0.091 0.000 2.131 123 L HA -0.052 4.288 4.340 0.000 0.000 0.210 123 L C 2.830 179.684 176.870 -0.027 0.000 1.092 123 L CA 1.125 55.941 54.840 -0.041 0.000 0.759 123 L CB -0.604 41.435 42.059 -0.033 0.000 0.903 123 L HN 0.288 nan 8.230 nan 0.000 0.435 124 N N -0.695 117.967 118.700 -0.065 0.000 2.142 124 N HA -0.168 4.572 4.740 0.000 0.000 0.186 124 N C 1.756 177.320 175.510 0.090 0.000 1.023 124 N CA 1.331 54.377 53.050 -0.007 0.000 0.852 124 N CB -0.419 38.054 38.487 -0.024 0.000 0.998 124 N HN 0.520 nan 8.380 nan 0.000 0.424 125 H N 0.706 119.776 119.070 0.000 0.000 2.319 125 H HA -0.010 4.546 4.556 0.000 0.000 0.299 125 H C 1.824 177.153 175.328 0.000 0.000 1.092 125 H CA 1.042 57.090 56.048 0.000 0.000 1.302 125 H CB 0.203 29.965 29.762 0.000 0.000 1.373 125 H HN 0.167 nan 8.280 nan 0.000 0.497 126 K N 0.362 120.840 120.400 0.130 0.000 2.147 126 K HA -0.136 4.184 4.320 0.000 0.000 0.205 126 K C 2.048 178.677 176.600 0.048 0.000 1.049 126 K CA 0.796 57.125 56.287 0.070 0.000 0.936 126 K CB -0.021 32.504 32.500 0.043 0.000 0.722 126 K HN 0.104 nan 8.250 nan 0.000 0.446 127 L N 1.351 122.601 121.223 0.045 0.000 2.179 127 L HA -0.130 4.210 4.340 0.000 0.000 0.208 127 L C 1.950 178.840 176.870 0.033 0.000 1.096 127 L CA 1.459 56.318 54.840 0.031 0.000 0.779 127 L CB -0.068 42.005 42.059 0.024 0.000 0.922 127 L HN 0.117 nan 8.230 nan 0.000 0.443 128 Q N -0.687 119.142 119.800 0.048 0.000 2.167 128 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 128 Q C 1.546 177.560 176.000 0.022 0.000 0.970 128 Q CA 1.554 57.379 55.803 0.036 0.000 0.855 128 Q CB -0.103 28.662 28.738 0.045 0.000 0.911 128 Q HN 0.528 nan 8.270 nan 0.000 0.438 129 D N 0.641 121.057 120.400 0.027 0.000 2.091 129 D HA -0.082 4.558 4.640 0.000 0.000 0.199 129 D C 1.861 178.169 176.300 0.013 0.000 0.980 129 D CA 1.319 55.328 54.000 0.015 0.000 0.831 129 D CB -0.285 40.526 40.800 0.018 0.000 0.987 129 D HN 0.215 nan 8.370 nan 0.000 0.460 130 A N 0.653 123.482 122.820 0.016 0.000 1.908 130 A HA -0.179 4.141 4.320 0.000 0.000 0.218 130 A C 2.426 180.016 177.584 0.010 0.000 1.181 130 A CA 2.031 54.075 52.037 0.012 0.000 0.627 130 A CB -0.653 18.355 19.000 0.013 0.000 0.818 130 A HN 0.166 nan 8.150 nan 0.000 0.445 131 S N -0.467 115.240 115.700 0.011 0.000 2.402 131 S HA 0.044 4.514 4.470 0.000 0.000 0.229 131 S C 2.254 176.858 174.600 0.006 0.000 1.021 131 S CA 0.993 59.198 58.200 0.009 0.000 0.974 131 S CB -0.374 62.833 63.200 0.011 0.000 0.800 131 S HN 0.789 nan 8.310 nan 0.000 0.484 132 A N 1.464 124.288 122.820 0.006 0.000 1.873 132 A HA -0.116 4.204 4.320 0.000 0.000 0.215 132 A C 2.025 179.610 177.584 0.002 0.000 1.186 132 A CA 1.781 53.820 52.037 0.003 0.000 0.616 132 A CB -0.622 18.378 19.000 0.000 0.000 0.823 132 A HN 0.423 nan 8.150 nan 0.000 0.442 133 E N -0.143 120.058 120.200 0.003 0.000 2.153 133 E HA -0.101 4.249 4.350 0.000 0.000 0.194 133 E C 1.768 178.369 176.600 0.003 0.000 0.988 133 E CA 1.293 57.694 56.400 0.003 0.000 0.811 133 E CB -0.327 29.375 29.700 0.003 0.000 0.746 133 E HN 0.264 nan 8.360 nan 0.000 0.466 134 V N 0.547 120.463 119.914 0.003 0.000 2.427 134 V HA -0.210 3.910 4.120 0.000 0.000 0.248 134 V C 1.933 178.028 176.094 0.002 0.000 1.051 134 V CA 2.130 64.431 62.300 0.003 0.000 1.048 134 V CB -0.403 31.423 31.823 0.004 0.000 0.666 134 V HN 0.281 nan 8.190 nan 0.000 0.456 135 E N -0.529 119.672 120.200 0.002 0.000 2.230 135 E HA -0.113 4.237 4.350 0.000 0.000 0.192 135 E C 2.398 178.999 176.600 0.001 0.000 0.987 135 E CA 0.318 56.719 56.400 0.002 0.000 0.841 135 E CB -0.079 29.622 29.700 0.002 0.000 0.783 135 E HN 0.409 nan 8.360 nan 0.000 0.481 136 R N 1.005 121.505 120.500 0.001 0.000 2.070 136 R HA -0.141 4.199 4.340 0.000 0.000 0.232 136 R C 2.179 178.479 176.300 0.000 0.000 1.138 136 R CA 1.287 57.387 56.100 0.000 0.000 0.936 136 R CB -0.297 30.002 30.300 -0.000 0.000 0.839 136 R HN 0.170 nan 8.270 nan 0.000 0.429 137 L N 0.430 121.654 121.223 0.001 0.000 2.201 137 L HA -0.102 4.238 4.340 0.000 0.000 0.212 137 L C 2.890 179.760 176.870 0.001 0.000 1.105 137 L CA 1.083 55.924 54.840 0.001 0.000 0.775 137 L CB -0.476 41.583 42.059 0.001 0.000 0.913 137 L HN 0.286 nan 8.230 nan 0.000 0.440 138 R N 0.616 121.117 120.500 0.001 0.000 2.066 138 R HA -0.139 4.201 4.340 0.000 0.000 0.232 138 R C 2.456 178.756 176.300 0.001 0.000 1.131 138 R CA 1.270 57.371 56.100 0.001 0.000 0.955 138 R CB -0.047 30.254 30.300 0.001 0.000 0.851 138 R HN 0.281 nan 8.270 nan 0.000 0.432 139 R N 0.426 120.927 120.500 0.000 0.000 2.070 139 R HA -0.187 4.153 4.340 0.000 0.000 0.232 139 R C 2.390 178.690 176.300 0.000 0.000 1.138 139 R CA 1.960 58.060 56.100 0.000 0.000 0.936 139 R CB -0.528 29.772 30.300 -0.000 0.000 0.839 139 R HN 0.413 nan 8.270 nan 0.000 0.429 140 E N 0.832 121.032 120.200 0.000 0.000 2.114 140 E HA -0.287 4.063 4.350 0.000 0.000 0.199 140 E C 1.714 178.314 176.600 0.000 0.000 1.008 140 E CA 1.794 58.194 56.400 0.000 0.000 0.810 140 E CB -0.067 29.633 29.700 0.000 0.000 0.739 140 E HN 0.188 nan 8.360 nan 0.000 0.456 141 N N 0.399 119.099 118.700 0.000 0.000 2.043 141 N HA -0.242 4.498 4.740 0.000 0.000 0.193 141 N C 1.907 177.417 175.510 0.000 0.000 1.037 141 N CA 1.993 55.043 53.050 0.000 0.000 0.851 141 N CB -0.266 38.221 38.487 0.001 0.000 1.027 141 N HN 0.423 nan 8.380 nan 0.000 0.422 142 Q N 0.035 119.836 119.800 0.000 0.000 2.124 142 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 142 Q C 1.739 177.739 176.000 0.000 0.000 0.977 142 Q CA 1.426 57.229 55.803 0.000 0.000 0.850 142 Q CB -0.473 28.265 28.738 0.000 0.000 0.901 142 Q HN 0.173 nan 8.270 nan 0.000 0.429 143 V N 1.344 121.258 119.914 0.000 0.000 2.515 143 V HA -0.211 3.909 4.120 0.000 0.000 0.250 143 V C 2.297 178.391 176.094 0.000 0.000 1.058 143 V CA 1.331 63.631 62.300 -0.000 0.000 1.064 143 V CB -0.378 31.445 31.823 -0.000 0.000 0.675 143 V HN 0.321 nan 8.190 nan 0.000 0.461 144 L N -1.204 120.019 121.223 0.000 0.000 2.127 144 L HA -0.048 4.292 4.340 0.000 0.000 0.203 144 L C 2.629 179.499 176.870 0.000 0.000 1.080 144 L CA 0.984 55.824 54.840 0.000 0.000 0.768 144 L CB -0.568 41.492 42.059 0.000 0.000 0.924 144 L HN 0.224 nan 8.230 nan 0.000 0.444 145 S N -0.092 115.608 115.700 0.000 0.000 2.368 145 S HA -0.214 4.256 4.470 0.000 0.000 0.226 145 S C 2.011 176.611 174.600 0.000 0.000 1.044 145 S CA 1.703 59.903 58.200 0.000 0.000 1.062 145 S CB -0.307 62.893 63.200 0.000 0.000 0.931 145 S HN 0.169 nan 8.310 nan 0.000 0.440 146 V N 1.620 121.534 119.914 0.000 0.000 2.295 146 V HA -0.170 3.950 4.120 0.000 0.000 0.246 146 V C 2.271 178.365 176.094 0.000 0.000 1.049 146 V CA 1.713 64.013 62.300 0.000 0.000 1.024 146 V CB -0.644 31.179 31.823 0.000 0.000 0.648 146 V HN 0.390 nan 8.190 nan 0.000 0.447 147 R N -0.506 119.994 120.500 0.000 0.000 2.249 147 R HA -0.086 4.254 4.340 0.000 0.000 0.230 147 R C 2.022 178.322 176.300 0.000 0.000 1.121 147 R CA 1.239 57.339 56.100 0.000 0.000 0.997 147 R CB -0.315 29.985 30.300 -0.000 0.000 0.867 147 R HN 0.513 nan 8.270 nan 0.000 0.465 148 I N -0.563 120.007 120.570 0.000 0.000 2.494 148 I HA -0.072 4.098 4.170 0.000 0.000 0.250 148 I C 2.442 178.559 176.117 0.000 0.000 1.112 148 I CA 0.551 61.851 61.300 0.000 0.000 1.438 148 I CB -0.312 37.688 38.000 0.000 0.000 1.111 148 I HN 0.119 nan 8.210 nan 0.000 0.431 149 A N 0.914 123.734 122.820 0.000 0.000 1.883 149 A HA -0.233 4.087 4.320 0.000 0.000 0.217 149 A C 1.623 179.207 177.584 0.000 0.000 1.186 149 A CA 2.089 54.126 52.037 0.000 0.000 0.624 149 A CB -0.613 18.387 19.000 0.000 0.000 0.822 149 A HN 0.346 nan 8.150 nan 0.000 0.444 150 D N -1.101 119.299 120.400 0.000 0.000 2.363 150 D HA 0.046 4.686 4.640 0.000 0.000 0.226 150 D C 1.525 177.825 176.300 0.000 0.000 1.020 150 D CA 0.647 54.648 54.000 0.000 0.000 0.892 150 D CB 0.090 40.890 40.800 -0.000 0.000 0.900 150 D HN 0.557 nan 8.370 nan 0.000 0.531 151 K N 0.413 120.813 120.400 0.000 0.000 2.067 151 K HA 0.011 4.331 4.320 0.000 0.000 0.203 151 K C 0.650 177.250 176.600 0.000 0.000 1.048 151 K CA 0.654 56.941 56.287 0.000 0.000 0.954 151 K CB 0.399 32.899 32.500 0.000 0.000 0.737 151 K HN -0.036 nan 8.250 nan 0.000 0.444 152 K N 0.000 120.400 120.400 0.000 0.000 2.780 152 K HA 0.000 4.320 4.320 0.000 0.000 0.191 152 K CA 0.000 56.287 56.287 0.000 0.000 0.838 152 K CB 0.000 32.500 32.500 0.000 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543