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 2pn0_1_D DATA FIRST_RESID 4 DATA SEQUENCE KPKIXISSLD AERLEILLET LSXXXFPGRD DLEAELARAE VVDPEEIPPT DATA SEQUENCE VVTXNSTVRF RVESSAEEFX LTLVYPKDVD TSGEKISILA PVGSALLGLA DATA SEQUENCE QGDEIEWPKP GGGVLRVRIV EVTY 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.607 176.600 0.011 0.000 0.988 4 K CA 0.000 56.294 56.287 0.011 0.000 0.838 4 K CB 0.000 32.507 32.500 0.012 0.000 1.064 5 P HA 0.127 nan 4.420 nan 0.000 0.267 5 P C -1.153 176.155 177.300 0.014 0.000 1.200 5 P CA -0.146 62.961 63.100 0.012 0.000 0.772 5 P CB 0.492 32.199 31.700 0.012 0.000 0.855 6 K N 1.533 121.941 120.400 0.013 0.000 2.118 6 K HA 0.413 4.733 4.320 0.000 0.000 0.267 6 K C 0.728 177.337 176.600 0.017 0.000 0.991 6 K CA -0.829 55.468 56.287 0.015 0.000 0.916 6 K CB 0.987 33.496 32.500 0.015 0.000 1.041 6 K HN 0.493 nan 8.250 nan 0.000 0.455 10 S N 3.742 119.476 115.700 0.057 0.000 2.593 10 S HA 0.273 4.743 4.470 0.000 0.000 0.269 10 S C 0.913 175.542 174.600 0.048 0.000 1.334 10 S CA 0.203 58.432 58.200 0.049 0.000 1.015 10 S CB 1.570 64.802 63.200 0.053 0.000 0.912 10 S HN 0.670 nan 8.310 nan 0.000 0.541 11 S N 1.055 116.777 115.700 0.036 0.000 2.370 11 S HA -0.124 4.346 4.470 0.000 0.000 0.226 11 S C 1.692 176.316 174.600 0.039 0.000 1.033 11 S CA 1.217 59.436 58.200 0.033 0.000 1.011 11 S CB -0.778 62.435 63.200 0.022 0.000 0.852 11 S HN 0.671 nan 8.310 nan 0.000 0.457 12 L N 2.230 123.476 121.223 0.040 0.000 2.046 12 L HA -0.092 4.248 4.340 0.000 0.000 0.208 12 L C 1.597 178.511 176.870 0.074 0.000 1.077 12 L CA 1.869 56.733 54.840 0.040 0.000 0.747 12 L CB -0.661 41.416 42.059 0.030 0.000 0.896 12 L HN 0.088 nan 8.230 nan 0.000 0.432 13 D N -0.428 120.038 120.400 0.111 0.000 2.149 13 D HA -0.068 4.572 4.640 0.000 0.000 0.201 13 D C 2.178 178.569 176.300 0.151 0.000 0.972 13 D CA 1.267 55.380 54.000 0.188 0.000 0.835 13 D CB 0.012 40.917 40.800 0.176 0.000 0.966 13 D HN 0.481 nan 8.370 nan 0.000 0.476 14 A N 1.097 123.975 122.820 0.096 0.000 1.902 14 A HA -0.224 4.096 4.320 0.000 0.000 0.217 14 A C 2.124 179.753 177.584 0.074 0.000 1.181 14 A CA 1.807 53.891 52.037 0.078 0.000 0.623 14 A CB -0.538 18.495 19.000 0.054 0.000 0.818 14 A HN 0.266 nan 8.150 nan 0.000 0.443 15 E N -0.520 119.716 120.200 0.059 0.000 2.028 15 E HA -0.226 4.124 4.350 0.000 0.000 0.191 15 E C 2.321 178.947 176.600 0.043 0.000 0.988 15 E CA 1.159 57.584 56.400 0.040 0.000 0.799 15 E CB -0.184 29.530 29.700 0.023 0.000 0.755 15 E HN 0.553 nan 8.360 nan 0.000 0.447 16 R N 0.192 120.719 120.500 0.045 0.000 2.091 16 R HA -0.122 4.218 4.340 0.000 0.000 0.238 16 R C 2.575 178.937 176.300 0.103 0.000 1.136 16 R CA 1.327 57.433 56.100 0.011 0.000 0.959 16 R CB -0.211 30.033 30.300 -0.093 0.000 0.856 16 R HN 0.274 nan 8.270 nan 0.000 0.437 17 L N 0.477 121.821 121.223 0.201 0.000 2.056 17 L HA -0.162 4.178 4.340 0.000 0.000 0.207 17 L C 2.454 179.402 176.870 0.130 0.000 1.078 17 L CA 1.162 56.126 54.840 0.207 0.000 0.749 17 L CB -0.375 41.787 42.059 0.172 0.000 0.901 17 L HN 0.263 nan 8.230 nan 0.000 0.433 18 E N 0.207 120.464 120.200 0.095 0.000 2.077 18 E HA -0.217 4.133 4.350 0.000 0.000 0.193 18 E C 2.232 178.870 176.600 0.063 0.000 0.989 18 E CA 1.358 57.801 56.400 0.071 0.000 0.800 18 E CB -0.148 29.584 29.700 0.053 0.000 0.746 18 E HN 0.536 nan 8.360 nan 0.000 0.452 19 I N 0.685 121.287 120.570 0.053 0.000 2.202 19 I HA -0.257 3.913 4.170 0.000 0.000 0.242 19 I C 2.526 178.673 176.117 0.049 0.000 1.091 19 I CA 0.450 61.772 61.300 0.038 0.000 1.368 19 I CB -0.217 37.792 38.000 0.016 0.000 1.058 19 I HN 0.078 nan 8.210 nan 0.000 0.410 20 L N 0.815 122.079 121.223 0.067 0.000 2.012 20 L HA -0.213 4.127 4.340 0.000 0.000 0.210 20 L C 2.266 179.197 176.870 0.101 0.000 1.073 20 L CA 1.965 56.855 54.840 0.082 0.000 0.748 20 L CB -0.532 41.602 42.059 0.125 0.000 0.891 20 L HN 0.147 nan 8.230 nan 0.000 0.431 21 L N -0.477 120.819 121.223 0.121 0.000 2.141 21 L HA -0.179 4.161 4.340 0.000 0.000 0.209 21 L C 2.578 179.507 176.870 0.099 0.000 1.094 21 L CA 1.494 56.422 54.840 0.146 0.000 0.763 21 L CB -0.738 41.409 42.059 0.148 0.000 0.908 21 L HN 0.508 nan 8.230 nan 0.000 0.437 22 E N 0.590 120.832 120.200 0.070 0.000 2.118 22 E HA -0.267 4.083 4.350 0.000 0.000 0.195 22 E C 1.788 178.415 176.600 0.045 0.000 0.992 22 E CA 1.951 58.379 56.400 0.047 0.000 0.804 22 E CB -0.115 29.607 29.700 0.037 0.000 0.741 22 E HN 0.505 nan 8.360 nan 0.000 0.458 23 T N -1.113 113.472 114.554 0.051 0.000 3.129 23 T HA 0.190 4.540 4.350 0.000 0.000 0.251 23 T C 0.884 175.616 174.700 0.053 0.000 1.117 23 T CA -0.261 61.865 62.100 0.044 0.000 1.034 23 T CB -0.234 68.656 68.868 0.036 0.000 0.968 23 T HN 0.022 nan 8.240 nan 0.000 0.526 24 L N 1.616 122.885 121.223 0.076 0.000 2.395 24 L HA 0.591 4.931 4.340 0.000 0.000 0.269 24 L C 0.228 177.138 176.870 0.067 0.000 1.133 24 L CA -0.346 54.551 54.840 0.095 0.000 0.812 24 L CB 0.860 43.023 42.059 0.174 0.000 1.125 24 L HN 0.293 nan 8.230 nan 0.000 0.452 30 P HA -0.023 nan 4.420 nan 0.000 0.216 30 P C 1.379 178.549 177.300 -0.218 0.000 1.150 30 P CA 2.269 65.311 63.100 -0.097 0.000 0.843 30 P CB -0.148 31.561 31.700 0.014 0.000 0.787 31 G N -0.506 108.158 108.800 -0.226 0.000 3.026 31 G HA2 -0.094 3.866 3.960 0.000 0.000 0.208 31 G HA3 -0.094 3.866 3.960 0.000 0.000 0.208 31 G C 1.654 176.227 174.900 -0.545 0.000 1.169 31 G CA -0.157 44.821 45.100 -0.203 0.000 0.788 31 G HN 0.222 nan 8.290 nan 0.000 0.533 32 R N 0.636 120.366 120.500 -1.284 0.000 2.080 32 R HA -0.122 4.218 4.340 0.000 0.000 0.236 32 R C 1.699 177.797 176.300 -0.336 0.000 1.137 32 R CA 1.966 57.463 56.100 -1.004 0.000 0.943 32 R CB -0.170 29.600 30.300 -0.883 0.000 0.846 32 R HN 0.178 nan 8.270 nan 0.000 0.431 33 D N 0.467 120.708 120.400 -0.265 0.000 2.117 33 D HA -0.140 4.500 4.640 0.000 0.000 0.197 33 D C 1.527 177.780 176.300 -0.079 0.000 0.987 33 D CA 1.168 55.090 54.000 -0.130 0.000 0.829 33 D CB -0.378 40.359 40.800 -0.106 0.000 0.961 33 D HN 0.308 nan 8.370 nan 0.000 0.460 34 D N 0.283 120.635 120.400 -0.080 0.000 2.117 34 D HA -0.114 4.526 4.640 0.000 0.000 0.197 34 D C 2.200 178.500 176.300 -0.001 0.000 0.987 34 D CA 0.299 54.282 54.000 -0.029 0.000 0.829 34 D CB -0.238 40.551 40.800 -0.017 0.000 0.961 34 D HN 0.124 nan 8.370 nan 0.000 0.460 35 L N 1.608 122.838 121.223 0.011 0.000 2.017 35 L HA -0.139 4.201 4.340 0.000 0.000 0.208 35 L C 1.994 178.893 176.870 0.049 0.000 1.073 35 L CA 1.724 56.603 54.840 0.065 0.000 0.745 35 L CB -0.598 41.556 42.059 0.160 0.000 0.894 35 L HN -0.044 nan 8.230 nan 0.000 0.432 36 E N -0.522 119.695 120.200 0.028 0.000 2.130 36 E HA -0.268 4.082 4.350 0.000 0.000 0.196 36 E C 2.114 178.725 176.600 0.017 0.000 0.998 36 E CA 1.253 57.668 56.400 0.024 0.000 0.806 36 E CB -0.309 29.393 29.700 0.004 0.000 0.738 36 E HN 0.661 nan 8.360 nan 0.000 0.459 37 A N 1.354 124.179 122.820 0.007 0.000 1.898 37 A HA -0.219 4.101 4.320 0.000 0.000 0.216 37 A C 1.926 179.520 177.584 0.015 0.000 1.181 37 A CA 1.297 53.339 52.037 0.007 0.000 0.620 37 A CB -0.331 18.669 19.000 0.000 0.000 0.819 37 A HN 0.160 nan 8.150 nan 0.000 0.442 38 E N -0.136 120.076 120.200 0.021 0.000 2.058 38 E HA -0.178 4.172 4.350 0.000 0.000 0.194 38 E C 1.940 178.557 176.600 0.028 0.000 0.997 38 E CA 1.317 57.732 56.400 0.026 0.000 0.801 38 E CB -0.322 29.397 29.700 0.032 0.000 0.746 38 E HN 0.628 nan 8.360 nan 0.000 0.450 39 L N 0.530 121.774 121.223 0.034 0.000 2.093 39 L HA -0.147 4.193 4.340 0.000 0.000 0.208 39 L C 2.568 179.456 176.870 0.030 0.000 1.085 39 L CA 0.867 55.729 54.840 0.037 0.000 0.755 39 L CB -0.429 41.658 42.059 0.047 0.000 0.904 39 L HN 0.128 nan 8.230 nan 0.000 0.435 40 A N 1.000 123.834 122.820 0.025 0.000 1.978 40 A HA -0.196 4.124 4.320 0.000 0.000 0.220 40 A C 2.197 179.791 177.584 0.018 0.000 1.170 40 A CA 1.829 53.878 52.037 0.020 0.000 0.636 40 A CB -0.460 18.549 19.000 0.015 0.000 0.810 40 A HN 0.605 nan 8.150 nan 0.000 0.448 41 R N -1.409 119.102 120.500 0.018 0.000 2.472 41 R HA 0.598 4.938 4.340 0.000 0.000 0.279 41 R C 0.576 176.887 176.300 0.017 0.000 0.953 41 R CA 0.379 56.489 56.100 0.016 0.000 1.088 41 R CB -0.238 30.070 30.300 0.014 0.000 1.197 41 R HN 0.249 nan 8.270 nan 0.000 0.536 42 A N 1.776 124.608 122.820 0.021 0.000 2.448 42 A HA 0.082 4.402 4.320 0.000 0.000 0.239 42 A C -0.348 177.248 177.584 0.020 0.000 1.080 42 A CA -0.183 51.867 52.037 0.022 0.000 0.779 42 A CB 0.190 19.206 19.000 0.027 0.000 1.026 42 A HN 0.453 nan 8.150 nan 0.000 0.499 43 E N 0.655 120.867 120.200 0.020 0.000 1.996 43 E HA 0.338 4.688 4.350 0.000 0.000 0.280 43 E C -1.115 175.498 176.600 0.022 0.000 1.092 43 E CA -0.300 56.112 56.400 0.019 0.000 0.862 43 E CB 0.893 30.604 29.700 0.017 0.000 1.066 43 E HN 0.348 nan 8.360 nan 0.000 0.396 44 V N 5.090 125.017 119.914 0.022 0.000 2.385 44 V HA 0.218 4.338 4.120 0.000 0.000 0.269 44 V C 0.405 176.512 176.094 0.022 0.000 1.043 44 V CA -0.423 61.892 62.300 0.025 0.000 0.906 44 V CB 0.494 32.332 31.823 0.025 0.000 0.995 44 V HN 0.424 nan 8.190 nan 0.000 0.467 45 V N 1.247 121.175 119.914 0.023 0.000 3.156 45 V HA 0.702 4.822 4.120 0.000 0.000 0.310 45 V C -0.612 175.494 176.094 0.020 0.000 1.234 45 V CA -1.181 61.131 62.300 0.019 0.000 1.065 45 V CB 2.094 33.929 31.823 0.019 0.000 1.088 45 V HN 0.539 nan 8.190 nan 0.000 0.451 46 D N 1.687 122.096 120.400 0.015 0.000 2.399 46 D HA 0.279 4.919 4.640 0.000 0.000 0.241 46 D C -1.791 174.518 176.300 0.016 0.000 1.133 46 D CA -1.458 52.549 54.000 0.012 0.000 0.890 46 D CB 1.493 42.297 40.800 0.007 0.000 1.201 46 D HN 0.408 nan 8.370 nan 0.000 0.432 47 P HA -0.137 nan 4.420 nan 0.000 0.218 47 P C 0.678 177.988 177.300 0.017 0.000 1.148 47 P CA 1.198 64.309 63.100 0.018 0.000 0.822 47 P CB 0.303 32.000 31.700 -0.005 0.000 0.784 48 E N -0.370 119.834 120.200 0.005 0.000 2.338 48 E HA -0.142 4.208 4.350 0.000 0.000 0.197 48 E C 1.540 178.147 176.600 0.013 0.000 1.007 48 E CA 0.824 57.227 56.400 0.005 0.000 0.849 48 E CB -0.656 29.043 29.700 -0.002 0.000 0.774 48 E HN 0.460 nan 8.360 nan 0.000 0.506 49 E N -0.034 120.175 120.200 0.016 0.000 2.478 49 E HA 0.079 4.429 4.350 0.000 0.000 0.194 49 E C -0.047 176.566 176.600 0.021 0.000 1.045 49 E CA -0.006 56.404 56.400 0.016 0.000 0.868 49 E CB 0.297 30.006 29.700 0.014 0.000 0.885 49 E HN 0.267 nan 8.360 nan 0.000 0.505 50 I N 2.778 123.366 120.570 0.030 0.000 2.315 50 I HA 0.184 4.354 4.170 0.000 0.000 0.291 50 I C -2.192 173.948 176.117 0.039 0.000 1.006 50 I CA -2.412 58.909 61.300 0.036 0.000 1.265 50 I CB 0.799 38.829 38.000 0.050 0.000 1.387 50 I HN -0.249 nan 8.210 nan 0.000 0.475 51 P HA 0.070 nan 4.420 nan 0.000 0.269 51 P C -1.971 175.345 177.300 0.028 0.000 1.215 51 P CA -1.025 62.088 63.100 0.021 0.000 0.780 51 P CB -0.038 31.667 31.700 0.009 0.000 0.898 52 P HA -0.082 nan 4.420 nan 0.000 0.242 52 P C 0.747 178.037 177.300 -0.016 0.000 1.197 52 P CA 1.067 64.185 63.100 0.030 0.000 0.765 52 P CB -0.380 31.342 31.700 0.037 0.000 0.936 53 T N -3.714 110.827 114.554 -0.021 0.000 3.100 53 T HA 0.121 4.471 4.350 0.000 0.000 0.253 53 T C 0.781 175.451 174.700 -0.050 0.000 1.118 53 T CA -0.091 61.983 62.100 -0.043 0.000 1.058 53 T CB -0.510 68.338 68.868 -0.034 0.000 0.953 53 T HN -0.172 nan 8.240 nan 0.000 0.515 54 V N 2.460 122.354 119.914 -0.034 0.000 2.481 54 V HA 0.317 4.437 4.120 0.000 0.000 0.286 54 V C 0.314 176.375 176.094 -0.056 0.000 1.042 54 V CA -1.036 61.246 62.300 -0.031 0.000 0.928 54 V CB 1.669 33.489 31.823 -0.004 0.000 0.986 54 V HN 0.223 nan 8.190 nan 0.000 0.462 55 V N 5.780 125.657 119.914 -0.062 0.000 2.421 55 V HA 0.256 4.376 4.120 0.000 0.000 0.271 55 V C 0.786 176.846 176.094 -0.056 0.000 1.031 55 V CA 0.211 62.461 62.300 -0.083 0.000 1.032 55 V CB 0.522 32.308 31.823 -0.062 0.000 1.009 55 V HN 1.121 nan 8.190 nan 0.000 0.477 59 S N -0.118 115.429 115.700 -0.255 0.000 2.632 59 S HA 0.512 4.982 4.470 0.000 0.000 0.271 59 S C 0.163 174.608 174.600 -0.258 0.000 1.260 59 S CA -0.105 57.774 58.200 -0.535 0.000 1.010 59 S CB 1.652 64.468 63.200 -0.641 0.000 0.965 59 S HN -0.007 nan 8.310 nan 0.000 0.534 60 T N 2.098 116.503 114.554 -0.249 0.000 2.767 60 T HA 0.511 4.861 4.350 0.000 0.000 0.284 60 T C -0.587 174.013 174.700 -0.166 0.000 0.973 60 T CA -0.551 61.470 62.100 -0.131 0.000 0.996 60 T CB 0.882 69.703 68.868 -0.079 0.000 0.927 60 T HN 0.557 nan 8.240 nan 0.000 0.456 61 V N 4.418 124.246 119.914 -0.144 0.000 2.384 61 V HA 0.490 4.610 4.120 0.000 0.000 0.287 61 V C 0.293 176.141 176.094 -0.410 0.000 1.020 61 V CA -0.982 61.114 62.300 -0.341 0.000 0.850 61 V CB 1.388 32.953 31.823 -0.431 0.000 0.987 61 V HN 0.699 nan 8.190 nan 0.000 0.436 62 R N 3.727 123.956 120.500 -0.453 0.000 2.265 62 R HA 0.626 4.965 4.340 0.000 0.000 0.319 62 R C -1.500 174.446 176.300 -0.591 0.000 1.006 62 R CA -0.336 55.552 56.100 -0.352 0.000 0.880 62 R CB 0.799 30.980 30.300 -0.198 0.000 1.077 62 R HN 0.565 nan 8.270 nan 0.000 0.454 63 F N 2.370 122.053 119.950 -0.445 0.000 2.492 63 F HA 0.496 5.023 4.527 -0.000 0.000 0.327 63 F C 0.409 175.904 175.800 -0.510 0.000 1.079 63 F CA -0.869 56.807 58.000 -0.540 0.000 0.967 63 F CB 1.697 40.133 39.000 -0.940 0.000 1.169 63 F HN 0.302 nan 8.300 nan 0.000 0.472 64 R N 1.513 121.950 120.500 -0.106 0.000 2.494 64 R HA 0.668 5.008 4.340 0.000 0.000 0.305 64 R C -1.643 174.640 176.300 -0.027 0.000 0.959 64 R CA -0.675 55.382 56.100 -0.073 0.000 0.864 64 R CB 1.590 31.860 30.300 -0.050 0.000 1.159 64 R HN 0.568 nan 8.270 nan 0.000 0.446 65 V N 5.056 124.980 119.914 0.017 0.000 2.521 65 V HA -0.015 4.105 4.120 0.000 0.000 0.286 65 V C 1.144 177.234 176.094 -0.007 0.000 1.034 65 V CA 0.340 62.651 62.300 0.020 0.000 1.045 65 V CB 1.221 33.076 31.823 0.053 0.000 0.974 65 V HN 0.951 nan 8.190 nan 0.000 0.480 66 E N 2.727 122.913 120.200 -0.024 0.000 2.153 66 E HA -0.155 4.195 4.350 0.000 0.000 0.194 66 E C 1.866 178.456 176.600 -0.017 0.000 0.988 66 E CA 1.458 57.845 56.400 -0.022 0.000 0.811 66 E CB 0.014 29.697 29.700 -0.027 0.000 0.746 66 E HN 0.877 nan 8.360 nan 0.000 0.466 67 S N -0.163 115.526 115.700 -0.019 0.000 2.631 67 S HA 0.063 4.533 4.470 0.000 0.000 0.217 67 S C 0.652 175.248 174.600 -0.007 0.000 0.958 67 S CA 0.041 58.232 58.200 -0.015 0.000 0.920 67 S CB 0.057 63.245 63.200 -0.020 0.000 0.776 67 S HN 0.176 nan 8.310 nan 0.000 0.517 68 S N -0.536 115.163 115.700 -0.002 0.000 2.790 68 S HA 0.779 5.249 4.470 0.000 0.000 0.292 68 S C 0.382 174.986 174.600 0.006 0.000 1.197 68 S CA -0.356 57.847 58.200 0.004 0.000 0.851 68 S CB 0.731 63.938 63.200 0.011 0.000 1.217 68 S HN 0.450 nan 8.310 nan 0.000 0.526 69 A N -0.216 122.610 122.820 0.011 0.000 2.251 69 A HA 0.327 4.647 4.320 0.000 0.000 0.209 69 A C 0.689 178.286 177.584 0.021 0.000 1.187 69 A CA 0.097 52.140 52.037 0.010 0.000 0.823 69 A CB -0.669 18.336 19.000 0.009 0.000 0.846 69 A HN 0.720 nan 8.150 nan 0.000 0.486 70 E N 1.126 121.349 120.200 0.037 0.000 2.360 70 E HA 0.203 4.553 4.350 0.000 0.000 0.269 70 E C -0.629 176.021 176.600 0.084 0.000 1.022 70 E CA 0.143 56.586 56.400 0.071 0.000 0.887 70 E CB 0.370 30.127 29.700 0.094 0.000 0.990 70 E HN 0.538 nan 8.360 nan 0.000 0.426 71 E N 2.969 123.229 120.200 0.101 0.000 2.369 71 E HA 0.492 4.842 4.350 0.000 0.000 0.270 71 E C -0.995 175.718 176.600 0.189 0.000 0.909 71 E CA -0.735 55.691 56.400 0.045 0.000 0.775 71 E CB 1.470 31.165 29.700 -0.007 0.000 1.270 71 E HN 0.423 nan 8.360 nan 0.000 0.445 75 T N 3.126 117.728 114.554 0.079 0.000 2.749 75 T HA 0.458 4.808 4.350 0.000 0.000 0.287 75 T C -0.470 174.227 174.700 -0.005 0.000 0.970 75 T CA -0.336 61.776 62.100 0.020 0.000 0.980 75 T CB 1.334 70.211 68.868 0.015 0.000 0.924 75 T HN 0.274 nan 8.240 nan 0.000 0.456 76 L N 6.978 128.180 121.223 -0.035 0.000 2.313 76 L HA 0.605 4.945 4.340 0.000 0.000 0.282 76 L C -0.225 176.582 176.870 -0.105 0.000 1.092 76 L CA -0.032 54.765 54.840 -0.071 0.000 0.831 76 L CB 0.049 42.058 42.059 -0.084 0.000 1.159 76 L HN 0.522 nan 8.230 nan 0.000 0.442 77 V N 2.246 122.087 119.914 -0.121 0.000 3.130 77 V HA 0.562 4.682 4.120 0.000 0.000 0.310 77 V C -0.599 175.392 176.094 -0.172 0.000 1.158 77 V CA -1.116 61.116 62.300 -0.113 0.000 1.029 77 V CB 1.281 33.098 31.823 -0.011 0.000 1.057 77 V HN 0.558 nan 8.190 nan 0.000 0.436 78 Y N 1.671 121.963 120.300 -0.013 0.000 2.379 78 Y HA 0.338 4.888 4.550 -0.000 0.000 0.337 78 Y C -1.411 174.468 175.900 -0.035 0.000 1.238 78 Y CA -0.934 57.152 58.100 -0.024 0.000 1.405 78 Y CB 0.393 38.848 38.460 -0.009 0.000 1.310 78 Y HN 0.462 nan 8.280 nan 0.000 0.569 79 P HA -0.199 nan 4.420 nan 0.000 0.216 79 P C 0.769 178.087 177.300 0.030 0.000 1.150 79 P CA 2.058 65.176 63.100 0.029 0.000 0.843 79 P CB 0.212 31.919 31.700 0.013 0.000 0.787 80 K N -1.158 119.274 120.400 0.053 0.000 2.366 80 K HA -0.047 4.273 4.320 0.000 0.000 0.198 80 K C 0.700 177.320 176.600 0.034 0.000 1.044 80 K CA 0.822 57.127 56.287 0.031 0.000 0.973 80 K CB -0.164 32.350 32.500 0.023 0.000 0.767 80 K HN 0.148 nan 8.250 nan 0.000 0.475 81 D N 0.383 120.816 120.400 0.054 0.000 2.349 81 D HA 0.017 4.657 4.640 0.000 0.000 0.214 81 D C 0.000 176.317 176.300 0.028 0.000 1.063 81 D CA 0.118 54.148 54.000 0.050 0.000 0.847 81 D CB 0.383 41.234 40.800 0.085 0.000 0.933 81 D HN -0.161 nan 8.370 nan 0.000 0.513 82 V N 2.937 122.859 119.914 0.012 0.000 2.740 82 V HA 0.010 4.130 4.120 0.000 0.000 0.303 82 V C 0.780 176.873 176.094 -0.002 0.000 1.054 82 V CA -0.118 62.179 62.300 -0.005 0.000 1.106 82 V CB 1.012 32.821 31.823 -0.022 0.000 0.957 82 V HN 0.188 nan 8.190 nan 0.000 0.486 83 D N 2.728 123.126 120.400 -0.003 0.000 2.529 83 D HA 0.244 4.884 4.640 0.000 0.000 0.273 83 D C 0.520 176.815 176.300 -0.008 0.000 1.197 83 D CA -0.046 53.954 54.000 -0.001 0.000 1.070 83 D CB 1.310 42.113 40.800 0.005 0.000 1.134 83 D HN 0.552 nan 8.370 nan 0.000 0.590 84 T N -3.701 110.849 114.554 -0.006 0.000 3.252 84 T HA 0.314 4.664 4.350 0.000 0.000 0.286 84 T C 0.383 175.077 174.700 -0.010 0.000 1.013 84 T CA -0.553 61.540 62.100 -0.011 0.000 0.914 84 T CB -0.341 68.523 68.868 -0.008 0.000 1.131 84 T HN 0.220 nan 8.240 nan 0.000 0.529 85 S N 0.561 116.257 115.700 -0.007 0.000 2.819 85 S HA 0.545 5.015 4.470 0.000 0.000 0.249 85 S C 1.520 176.117 174.600 -0.005 0.000 1.030 85 S CA -0.069 58.129 58.200 -0.004 0.000 1.052 85 S CB 0.511 63.713 63.200 0.004 0.000 1.017 85 S HN 0.891 nan 8.310 nan 0.000 0.576 86 G N 1.901 110.692 108.800 -0.015 0.000 2.157 86 G HA2 -0.242 3.718 3.960 0.000 0.000 0.239 86 G HA3 -0.242 3.718 3.960 0.000 0.000 0.239 86 G C 0.403 175.300 174.900 -0.006 0.000 0.982 86 G CA 0.451 45.536 45.100 -0.025 0.000 0.650 86 G HN 0.508 nan 8.290 nan 0.000 0.527 87 E N -0.426 119.781 120.200 0.013 0.000 2.447 87 E HA 0.192 4.542 4.350 0.000 0.000 0.204 87 E C 0.961 177.584 176.600 0.039 0.000 0.977 87 E CA 0.152 56.579 56.400 0.044 0.000 0.950 87 E CB 0.230 29.959 29.700 0.049 0.000 0.975 87 E HN 0.475 nan 8.360 nan 0.000 0.496 88 K N 0.690 121.096 120.400 0.009 0.000 2.267 88 K HA 0.529 4.849 4.320 0.000 0.000 0.246 88 K C -0.989 175.591 176.600 -0.033 0.000 0.954 88 K CA -0.640 55.646 56.287 -0.002 0.000 0.824 88 K CB 2.636 35.135 32.500 -0.001 0.000 1.167 88 K HN -0.045 nan 8.250 nan 0.000 0.431 89 I N 0.705 121.247 120.570 -0.046 0.000 2.569 89 I HA 0.144 4.314 4.170 0.000 0.000 0.290 89 I C -0.659 175.398 176.117 -0.100 0.000 1.088 89 I CA -0.418 60.830 61.300 -0.087 0.000 1.047 89 I CB 2.111 40.043 38.000 -0.113 0.000 1.237 89 I HN 0.597 nan 8.210 nan 0.000 0.421 90 S N 5.093 120.722 115.700 -0.118 0.000 2.564 90 S HA 0.096 4.566 4.470 0.000 0.000 0.278 90 S C 1.127 175.621 174.600 -0.177 0.000 1.333 90 S CA -0.236 57.882 58.200 -0.137 0.000 1.048 90 S CB 0.779 63.895 63.200 -0.140 0.000 0.900 90 S HN 0.631 nan 8.310 nan 0.000 0.505 91 I N 5.129 125.582 120.570 -0.195 0.000 2.399 91 I HA -0.136 4.034 4.170 0.000 0.000 0.254 91 I C 1.492 177.438 176.117 -0.285 0.000 1.146 91 I CA 1.650 62.828 61.300 -0.204 0.000 1.412 91 I CB -0.244 37.623 38.000 -0.222 0.000 1.076 91 I HN 0.785 nan 8.210 nan 0.000 0.432 92 L N 0.086 121.061 121.223 -0.413 0.000 2.554 92 L HA 0.208 4.548 4.340 0.000 0.000 0.226 92 L C 1.318 177.783 176.870 -0.675 0.000 1.137 92 L CA 0.083 54.401 54.840 -0.870 0.000 0.863 92 L CB -0.945 40.669 42.059 -0.741 0.000 0.985 92 L HN 0.207 nan 8.230 nan 0.000 0.451 93 A N 0.384 122.999 122.820 -0.341 0.000 2.322 93 A HA 0.483 4.803 4.320 0.000 0.000 0.269 93 A C -2.261 175.239 177.584 -0.140 0.000 1.094 93 A CA -1.294 50.613 52.037 -0.216 0.000 0.807 93 A CB -0.172 18.717 19.000 -0.186 0.000 1.047 93 A HN -0.079 nan 8.150 nan 0.000 0.487 94 P HA 0.239 nan 4.420 nan 0.000 0.264 94 P C 0.786 177.984 177.300 -0.170 0.000 1.183 94 P CA 0.879 63.936 63.100 -0.070 0.000 0.763 94 P CB 0.559 32.216 31.700 -0.071 0.000 0.807 95 V N 1.966 121.800 119.914 -0.134 0.000 0.508 95 V HA -0.343 3.777 4.120 0.000 0.000 0.092 95 V C 2.210 178.225 176.094 -0.130 0.000 2.282 95 V CA 2.432 64.614 62.300 -0.197 0.000 3.591 95 V CB -2.439 29.032 31.823 -0.588 0.000 0.878 95 V HN 0.751 nan 8.190 nan 0.000 0.919 96 G N 0.325 109.027 108.800 -0.163 0.000 2.513 96 G HA2 -0.343 3.617 3.960 0.000 0.000 0.219 96 G HA3 -0.343 3.617 3.960 0.000 0.000 0.219 96 G C 1.592 176.455 174.900 -0.062 0.000 1.160 96 G CA 2.701 47.733 45.100 -0.115 0.000 0.767 96 G HN 1.339 nan 8.290 nan 0.000 0.571 97 S N 0.898 116.574 115.700 -0.040 0.000 2.399 97 S HA 0.186 4.655 4.470 0.000 0.000 0.231 97 S C 2.443 177.081 174.600 0.064 0.000 1.022 97 S CA 1.450 59.674 58.200 0.040 0.000 0.983 97 S CB -0.308 63.008 63.200 0.194 0.000 0.803 97 S HN 0.662 nan 8.310 nan 0.000 0.480 98 A N 1.145 123.999 122.820 0.057 0.000 2.123 98 A HA 0.423 4.743 4.320 0.000 0.000 0.214 98 A C 2.122 179.752 177.584 0.075 0.000 1.152 98 A CA 0.299 52.379 52.037 0.072 0.000 0.728 98 A CB -0.551 18.501 19.000 0.087 0.000 0.814 98 A HN 0.520 nan 8.150 nan 0.000 0.464 99 L N -0.671 120.591 121.223 0.065 0.000 2.141 99 L HA -0.006 4.334 4.340 0.000 0.000 0.209 99 L C 0.950 177.846 176.870 0.043 0.000 1.094 99 L CA -0.018 54.874 54.840 0.088 0.000 0.763 99 L CB -0.489 41.630 42.059 0.100 0.000 0.908 99 L HN 0.398 nan 8.230 nan 0.000 0.437 100 L N 1.040 122.273 121.223 0.018 0.000 2.559 100 L HA 0.150 4.490 4.340 0.000 0.000 0.274 100 L C 1.174 178.053 176.870 0.014 0.000 1.205 100 L CA 1.258 56.098 54.840 -0.000 0.000 0.907 100 L CB 0.340 42.395 42.059 -0.007 0.000 1.153 100 L HN 0.342 nan 8.230 nan 0.000 0.490 101 G N 3.491 112.294 108.800 0.005 0.000 2.212 101 G HA2 -0.278 3.682 3.960 0.000 0.000 0.266 101 G HA3 -0.278 3.682 3.960 0.000 0.000 0.266 101 G C 0.487 175.394 174.900 0.012 0.000 0.978 101 G CA 0.397 45.503 45.100 0.011 0.000 0.632 101 G HN 0.636 nan 8.290 nan 0.000 0.537 102 L N 0.357 121.590 121.223 0.017 0.000 2.473 102 L HA 0.482 4.822 4.340 0.000 0.000 0.265 102 L C 0.999 177.863 176.870 -0.009 0.000 1.243 102 L CA 0.533 55.384 54.840 0.018 0.000 0.822 102 L CB 0.547 42.632 42.059 0.044 0.000 1.101 102 L HN 0.532 nan 8.230 nan 0.000 0.507 103 A N 0.736 123.547 122.820 -0.015 0.000 2.532 103 A HA 0.374 4.694 4.320 0.000 0.000 0.290 103 A C -0.851 176.701 177.584 -0.054 0.000 1.143 103 A CA -0.612 51.403 52.037 -0.036 0.000 0.728 103 A CB 1.340 20.326 19.000 -0.023 0.000 1.317 103 A HN 0.663 nan 8.150 nan 0.000 0.414 104 Q N -0.200 119.557 119.800 -0.072 0.000 2.308 104 Q HA 0.305 4.645 4.340 0.000 0.000 0.313 104 Q C 1.155 177.122 176.000 -0.055 0.000 1.075 104 Q CA 1.991 57.744 55.803 -0.083 0.000 0.995 104 Q CB 0.016 28.707 28.738 -0.079 0.000 1.107 104 Q HN 2.111 nan 8.270 nan 0.000 0.380 105 G N 3.535 112.301 108.800 -0.056 0.000 2.232 105 G HA2 -0.196 3.764 3.960 0.000 0.000 0.226 105 G HA3 -0.196 3.764 3.960 0.000 0.000 0.226 105 G C -0.377 174.514 174.900 -0.016 0.000 0.996 105 G CA -0.003 45.076 45.100 -0.034 0.000 0.626 105 G HN 0.695 nan 8.290 nan 0.000 0.509 106 D N 1.726 122.121 120.400 -0.009 0.000 2.399 106 D HA 0.476 5.116 4.640 0.000 0.000 0.241 106 D C 0.690 177.017 176.300 0.044 0.000 1.133 106 D CA 0.424 54.436 54.000 0.019 0.000 0.890 106 D CB 0.753 41.571 40.800 0.030 0.000 1.201 106 D HN 0.576 nan 8.370 nan 0.000 0.432 107 E N 0.426 120.658 120.200 0.053 0.000 2.222 107 E HA 0.697 5.047 4.350 0.000 0.000 0.272 107 E C -0.330 176.330 176.600 0.101 0.000 0.982 107 E CA -0.778 55.662 56.400 0.066 0.000 0.842 107 E CB 2.525 32.245 29.700 0.033 0.000 1.144 107 E HN 0.339 nan 8.360 nan 0.000 0.397 108 I N 0.593 121.233 120.570 0.116 0.000 2.918 108 I HA 0.293 4.463 4.170 0.000 0.000 0.301 108 I C -1.850 174.294 176.117 0.045 0.000 1.312 108 I CA -0.415 60.979 61.300 0.156 0.000 1.007 108 I CB 1.951 40.143 38.000 0.319 0.000 1.281 108 I HN 0.725 nan 8.210 nan 0.000 0.440 109 E N 4.547 124.793 120.200 0.077 0.000 2.413 109 E HA 0.654 5.004 4.350 0.000 0.000 0.277 109 E C -2.083 174.592 176.600 0.124 0.000 0.958 109 E CA -0.774 55.573 56.400 -0.088 0.000 0.779 109 E CB 2.107 31.760 29.700 -0.078 0.000 1.278 109 E HN 0.642 nan 8.360 nan 0.000 0.456 110 W N -1.126 120.167 121.300 -0.013 0.000 3.005 110 W HA 0.577 5.238 4.660 0.001 0.000 0.343 110 W C -3.226 173.274 176.519 -0.032 0.000 1.243 110 W CA -2.383 54.947 57.345 -0.025 0.000 1.186 110 W CB -0.686 28.748 29.460 -0.043 0.000 1.453 110 W HN 0.261 nan 8.180 nan 0.000 0.575 111 P HA 0.086 nan 4.420 nan 0.000 0.267 111 P C -0.629 176.744 177.300 0.122 0.000 1.205 111 P CA 0.051 63.233 63.100 0.137 0.000 0.765 111 P CB 0.705 32.475 31.700 0.117 0.000 0.828 112 K N 4.978 125.390 120.400 0.020 0.000 2.205 112 K HA 0.346 4.666 4.320 0.000 0.000 0.279 112 K C -2.316 174.291 176.600 0.011 0.000 1.027 112 K CA -2.144 54.139 56.287 -0.006 0.000 0.932 112 K CB 0.053 32.523 32.500 -0.050 0.000 1.032 112 K HN 0.272 nan 8.250 nan 0.000 0.466 113 P HA 0.041 nan 4.420 nan 0.000 0.265 113 P C 0.148 177.446 177.300 -0.003 0.000 1.193 113 P CA 0.659 63.761 63.100 0.005 0.000 0.765 113 P CB 0.799 32.497 31.700 -0.004 0.000 0.823 114 G N 1.476 110.276 108.800 -0.001 0.000 2.195 114 G HA2 0.120 4.080 3.960 0.000 0.000 0.246 114 G HA3 0.120 4.080 3.960 0.000 0.000 0.246 114 G C 0.383 175.281 174.900 -0.003 0.000 0.984 114 G CA 0.067 45.165 45.100 -0.004 0.000 0.633 114 G HN 1.097 nan 8.290 nan 0.000 0.525 115 G N -1.767 107.032 108.800 -0.002 0.000 2.484 115 G HA2 0.591 4.551 3.960 0.000 0.000 0.685 115 G HA3 0.591 4.551 3.960 0.000 0.000 0.685 115 G C 0.920 175.815 174.900 -0.008 0.000 1.294 115 G CA 1.014 46.112 45.100 -0.002 0.000 0.879 115 G HN 2.593 nan 8.290 nan 0.000 0.646 116 G N -1.832 106.964 108.800 -0.008 0.000 2.698 116 G HA2 0.341 4.301 3.960 0.000 0.000 0.225 116 G HA3 0.341 4.301 3.960 0.000 0.000 0.225 116 G C -0.407 174.478 174.900 -0.025 0.000 1.345 116 G CA 0.293 45.382 45.100 -0.017 0.000 0.871 116 G HN 2.024 nan 8.290 nan 0.000 0.540 117 V N 0.206 120.092 119.914 -0.046 0.000 2.588 117 V HA 0.602 4.722 4.120 0.000 0.000 0.304 117 V C 0.119 176.128 176.094 -0.141 0.000 1.042 117 V CA -0.661 61.594 62.300 -0.076 0.000 0.877 117 V CB 1.600 33.389 31.823 -0.057 0.000 0.996 117 V HN 0.976 nan 8.190 nan 0.000 0.425 118 L N 6.097 127.167 121.223 -0.254 0.000 2.283 118 L HA 0.461 4.801 4.340 0.000 0.000 0.287 118 L C 0.328 176.932 176.870 -0.444 0.000 1.073 118 L CA 0.400 55.011 54.840 -0.381 0.000 0.822 118 L CB 0.309 42.002 42.059 -0.610 0.000 1.186 118 L HN 0.554 nan 8.230 nan 0.000 0.436 119 R N 4.395 124.735 120.500 -0.267 0.000 2.229 119 R HA 0.634 4.974 4.340 0.000 0.000 0.332 119 R C -0.901 175.291 176.300 -0.179 0.000 0.989 119 R CA -0.492 55.485 56.100 -0.206 0.000 0.842 119 R CB 1.369 31.604 30.300 -0.110 0.000 1.119 119 R HN 0.584 nan 8.270 nan 0.000 0.456 120 V N -0.037 119.767 119.914 -0.185 0.000 3.074 120 V HA 0.678 4.798 4.120 0.000 0.000 0.314 120 V C -0.661 175.456 176.094 0.038 0.000 1.117 120 V CA -1.168 61.087 62.300 -0.074 0.000 1.014 120 V CB 2.239 33.998 31.823 -0.105 0.000 1.057 120 V HN 0.739 nan 8.190 nan 0.000 0.438 121 R N 1.880 122.419 120.500 0.065 0.000 2.670 121 R HA 0.664 5.004 4.340 0.000 0.000 0.289 121 R C -1.057 175.260 176.300 0.030 0.000 0.965 121 R CA -0.956 55.176 56.100 0.053 0.000 0.899 121 R CB 1.882 32.183 30.300 0.000 0.000 1.173 121 R HN 0.895 nan 8.270 nan 0.000 0.456 122 I N 5.519 126.070 120.570 -0.032 0.000 2.517 122 I HA -0.025 4.145 4.170 0.000 0.000 0.285 122 I C 1.535 177.536 176.117 -0.193 0.000 1.106 122 I CA -0.088 61.066 61.300 -0.243 0.000 1.402 122 I CB 1.329 39.184 38.000 -0.241 0.000 1.399 122 I HN 0.579 nan 8.210 nan 0.000 0.535 123 V N 1.747 121.520 119.914 -0.234 0.000 3.263 123 V HA 0.322 4.442 4.120 0.000 0.000 0.248 123 V C 0.558 176.559 176.094 -0.154 0.000 1.145 123 V CA 0.470 62.676 62.300 -0.157 0.000 1.107 123 V CB 0.026 31.775 31.823 -0.124 0.000 0.797 123 V HN 0.821 nan 8.190 nan 0.000 0.467 124 E N -0.598 119.478 120.200 -0.207 0.000 2.375 124 E HA 0.627 4.977 4.350 0.000 0.000 0.280 124 E C -2.101 174.372 176.600 -0.211 0.000 0.972 124 E CA -0.546 55.753 56.400 -0.168 0.000 0.782 124 E CB 3.032 32.655 29.700 -0.128 0.000 1.229 124 E HN 0.091 nan 8.360 nan 0.000 0.439 125 V N 2.218 122.030 119.914 -0.171 0.000 2.656 125 V HA 0.642 4.762 4.120 0.000 0.000 0.307 125 V C -0.161 175.836 176.094 -0.162 0.000 1.051 125 V CA -0.450 61.734 62.300 -0.193 0.000 0.893 125 V CB 1.633 33.344 31.823 -0.186 0.000 0.999 125 V HN 0.878 nan 8.190 nan 0.000 0.426 126 T N 0.726 115.162 114.554 -0.196 0.000 2.812 126 T HA 0.738 5.088 4.350 0.000 0.000 0.294 126 T C -1.049 173.490 174.700 -0.269 0.000 1.159 126 T CA -0.650 61.364 62.100 -0.143 0.000 1.008 126 T CB 1.725 70.552 68.868 -0.068 0.000 1.289 126 T HN 0.256 nan 8.240 nan 0.000 0.514 127 Y N 0.000 120.292 120.300 -0.014 0.000 2.660 127 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 127 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 127 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 127 Y HN 0.000 nan 8.280 nan 0.000 0.758