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 2p9x_1_B DATA FIRST_RESID 3 DATA SEQUENCE KGRDILTKTI ILALREVAPG LEAVLEAHLR ATLNSGIELA YDDPQKFKEA DATA SEQUENCE VSKLFGEYSA RLLEMVIISK LKGRLGXXIE ANSLEELVSE IRKIYGE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.356 176.600 -0.407 0.000 0.988 3 K CA 0.000 56.062 56.287 -0.376 0.000 0.838 3 K CB 0.000 32.164 32.500 -0.560 0.000 1.064 4 G N 1.957 110.593 108.800 -0.273 0.000 2.422 4 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.218 4 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.218 4 G C 1.342 176.154 174.900 -0.147 0.000 1.146 4 G CA 0.997 46.124 45.100 0.045 0.000 0.769 4 G HN 0.114 nan 8.290 nan 0.000 0.547 5 R N 0.245 120.350 120.500 -0.658 0.000 2.189 5 R HA -0.031 4.308 4.340 -0.002 0.000 0.218 5 R C 1.455 177.501 176.300 -0.423 0.000 1.074 5 R CA 1.200 56.649 56.100 -1.085 0.000 0.991 5 R CB -0.107 29.351 30.300 -1.403 0.000 0.883 5 R HN 0.181 nan 8.270 nan 0.000 0.457 6 D N 0.428 120.649 120.400 -0.299 0.000 2.183 6 D HA -0.040 4.599 4.640 -0.002 0.000 0.205 6 D C 1.924 178.149 176.300 -0.125 0.000 0.962 6 D CA 0.773 54.661 54.000 -0.187 0.000 0.849 6 D CB 0.083 40.778 40.800 -0.176 0.000 0.978 6 D HN 0.257 nan 8.370 nan 0.000 0.488 7 I N 0.621 121.121 120.570 -0.116 0.000 2.252 7 I HA -0.198 3.971 4.170 -0.002 0.000 0.245 7 I C 2.336 178.450 176.117 -0.006 0.000 1.102 7 I CA 0.523 61.795 61.300 -0.047 0.000 1.385 7 I CB -0.151 37.843 38.000 -0.010 0.000 1.064 7 I HN 0.027 nan 8.210 nan 0.000 0.414 8 L N 0.786 122.017 121.223 0.014 0.000 2.046 8 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 8 L C 2.448 179.308 176.870 -0.017 0.000 1.077 8 L CA 2.111 56.969 54.840 0.030 0.000 0.747 8 L CB -0.935 41.186 42.059 0.103 0.000 0.896 8 L HN 0.120 nan 8.230 nan 0.000 0.432 9 T N -0.532 113.997 114.554 -0.042 0.000 2.708 9 T HA -0.236 4.113 4.350 -0.002 0.000 0.266 9 T C 1.907 176.592 174.700 -0.025 0.000 1.037 9 T CA 1.818 63.890 62.100 -0.047 0.000 1.146 9 T CB -0.216 68.615 68.868 -0.060 0.000 0.865 9 T HN 0.314 nan 8.240 nan 0.000 0.435 10 K N 0.338 120.722 120.400 -0.027 0.000 2.097 10 K HA -0.108 4.211 4.320 -0.002 0.000 0.206 10 K C 2.323 178.922 176.600 -0.001 0.000 1.049 10 K CA 1.387 57.665 56.287 -0.015 0.000 0.933 10 K CB -0.176 32.310 32.500 -0.023 0.000 0.717 10 K HN 0.227 nan 8.250 nan 0.000 0.442 11 T N 1.334 115.889 114.554 0.002 0.000 2.777 11 T HA -0.066 4.283 4.350 -0.002 0.000 0.266 11 T C 1.781 176.492 174.700 0.019 0.000 1.040 11 T CA 1.271 63.379 62.100 0.013 0.000 1.141 11 T CB -0.095 68.784 68.868 0.019 0.000 0.868 11 T HN 0.175 nan 8.240 nan 0.000 0.444 12 I N 0.711 121.288 120.570 0.012 0.000 2.179 12 I HA -0.136 4.033 4.170 -0.002 0.000 0.242 12 I C 2.266 178.413 176.117 0.050 0.000 1.088 12 I CA 1.339 62.656 61.300 0.030 0.000 1.357 12 I CB -0.408 37.592 38.000 0.001 0.000 1.051 12 I HN 0.212 nan 8.210 nan 0.000 0.409 13 I N 0.678 121.272 120.570 0.039 0.000 2.264 13 I HA -0.317 3.852 4.170 -0.002 0.000 0.248 13 I C 2.435 178.575 176.117 0.040 0.000 1.111 13 I CA 1.514 62.841 61.300 0.045 0.000 1.382 13 I CB -0.315 37.704 38.000 0.031 0.000 1.060 13 I HN 0.245 nan 8.210 nan 0.000 0.418 14 L N 0.348 121.589 121.223 0.030 0.000 2.093 14 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 14 L C 2.867 179.756 176.870 0.031 0.000 1.085 14 L CA 1.190 56.046 54.840 0.026 0.000 0.755 14 L CB -0.811 41.259 42.059 0.020 0.000 0.904 14 L HN 0.221 nan 8.230 nan 0.000 0.435 15 A N 0.488 123.330 122.820 0.038 0.000 1.898 15 A HA -0.128 4.192 4.320 -0.002 0.000 0.216 15 A C 2.269 179.882 177.584 0.048 0.000 1.181 15 A CA 1.255 53.318 52.037 0.042 0.000 0.620 15 A CB -0.651 18.379 19.000 0.051 0.000 0.819 15 A HN 0.347 nan 8.150 nan 0.000 0.442 16 L N -1.027 120.233 121.223 0.062 0.000 2.083 16 L HA -0.199 4.140 4.340 -0.002 0.000 0.209 16 L C 2.804 179.703 176.870 0.049 0.000 1.083 16 L CA 1.472 56.353 54.840 0.069 0.000 0.752 16 L CB -0.552 41.560 42.059 0.090 0.000 0.899 16 L HN 0.366 nan 8.230 nan 0.000 0.433 17 R N -0.035 120.490 120.500 0.041 0.000 2.115 17 R HA -0.180 4.159 4.340 -0.002 0.000 0.230 17 R C 2.136 178.450 176.300 0.023 0.000 1.111 17 R CA 1.185 57.304 56.100 0.031 0.000 0.976 17 R CB -0.173 30.143 30.300 0.027 0.000 0.870 17 R HN 0.414 nan 8.270 nan 0.000 0.445 18 E N 0.606 120.820 120.200 0.023 0.000 2.152 18 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 18 E C 1.751 178.358 176.600 0.011 0.000 0.983 18 E CA 0.715 57.125 56.400 0.016 0.000 0.818 18 E CB 0.271 29.981 29.700 0.017 0.000 0.758 18 E HN 0.053 nan 8.360 nan 0.000 0.467 19 V N 0.729 120.652 119.914 0.014 0.000 2.223 19 V HA -0.036 4.083 4.120 -0.002 0.000 0.244 19 V C 0.975 177.067 176.094 -0.002 0.000 1.045 19 V CA 1.426 63.727 62.300 0.002 0.000 1.000 19 V CB -0.331 31.493 31.823 0.003 0.000 0.635 19 V HN 0.421 nan 8.190 nan 0.000 0.445 20 A N -2.100 120.724 122.820 0.008 0.000 2.605 20 A HA 0.633 4.952 4.320 -0.002 0.000 0.294 20 A C -2.425 175.171 177.584 0.020 0.000 1.062 20 A CA -0.609 51.433 52.037 0.008 0.000 0.682 20 A CB 0.532 19.531 19.000 -0.001 0.000 1.278 20 A HN 0.120 nan 8.150 nan 0.000 0.410 21 P HA -0.125 nan 4.420 nan 0.000 0.216 21 P C 1.418 178.737 177.300 0.031 0.000 1.157 21 P CA 2.405 65.519 63.100 0.023 0.000 0.880 21 P CB 0.274 31.984 31.700 0.018 0.000 0.791 22 G N -1.477 107.344 108.800 0.036 0.000 3.042 22 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.212 22 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.212 22 G C 1.244 176.185 174.900 0.068 0.000 1.166 22 G CA -0.136 44.992 45.100 0.047 0.000 0.767 22 G HN 0.153 nan 8.290 nan 0.000 0.546 23 L N 0.945 122.211 121.223 0.071 0.000 2.042 23 L HA -0.027 4.312 4.340 -0.002 0.000 0.210 23 L C 2.469 179.403 176.870 0.107 0.000 1.076 23 L CA 2.386 57.288 54.840 0.104 0.000 0.749 23 L CB -0.436 41.676 42.059 0.089 0.000 0.893 23 L HN 0.417 nan 8.230 nan 0.000 0.432 24 E N -0.694 119.556 120.200 0.083 0.000 2.058 24 E HA -0.257 4.092 4.350 -0.002 0.000 0.194 24 E C 2.086 178.732 176.600 0.076 0.000 0.997 24 E CA 1.308 57.757 56.400 0.082 0.000 0.801 24 E CB -0.198 29.540 29.700 0.063 0.000 0.746 24 E HN 0.599 nan 8.360 nan 0.000 0.450 25 A N 0.503 123.361 122.820 0.064 0.000 1.902 25 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 25 A C 2.418 180.038 177.584 0.061 0.000 1.181 25 A CA 1.534 53.603 52.037 0.055 0.000 0.623 25 A CB -0.684 18.343 19.000 0.045 0.000 0.818 25 A HN 0.241 nan 8.150 nan 0.000 0.443 26 V N -0.397 119.562 119.914 0.074 0.000 2.295 26 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 26 V C 2.487 178.619 176.094 0.063 0.000 1.049 26 V CA 1.959 64.303 62.300 0.073 0.000 1.024 26 V CB -0.730 31.163 31.823 0.118 0.000 0.648 26 V HN 0.587 nan 8.190 nan 0.000 0.447 27 L N 0.263 121.539 121.223 0.088 0.000 2.093 27 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 27 L C 2.366 179.298 176.870 0.104 0.000 1.085 27 L CA 1.869 56.761 54.840 0.087 0.000 0.755 27 L CB -0.767 41.364 42.059 0.121 0.000 0.904 27 L HN 0.384 nan 8.230 nan 0.000 0.435 28 E N -0.485 119.770 120.200 0.090 0.000 2.150 28 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 28 E C 2.148 178.778 176.600 0.051 0.000 0.985 28 E CA 0.974 57.419 56.400 0.074 0.000 0.814 28 E CB -0.247 29.491 29.700 0.063 0.000 0.752 28 E HN 0.646 nan 8.360 nan 0.000 0.466 29 A N 1.147 123.998 122.820 0.052 0.000 1.902 29 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 29 A C 1.953 179.558 177.584 0.035 0.000 1.181 29 A CA 1.939 53.998 52.037 0.036 0.000 0.623 29 A CB -0.693 18.329 19.000 0.036 0.000 0.818 29 A HN 0.302 nan 8.150 nan 0.000 0.443 30 H N -0.063 118.976 119.070 -0.052 0.000 2.326 30 H HA 0.025 4.577 4.556 -0.006 0.000 0.301 30 H C 1.710 177.001 175.328 -0.063 0.000 1.081 30 H CA 1.938 57.937 56.048 -0.083 0.000 1.334 30 H CB -0.292 29.384 29.762 -0.144 0.000 1.385 30 H HN 0.342 nan 8.280 nan 0.000 0.504 31 L N 0.264 121.415 121.223 -0.120 0.000 2.093 31 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 31 L C 2.606 179.408 176.870 -0.112 0.000 1.085 31 L CA 1.757 56.511 54.840 -0.144 0.000 0.755 31 L CB -0.296 41.769 42.059 0.010 0.000 0.904 31 L HN 0.445 nan 8.230 nan 0.000 0.435 32 R N -0.206 120.256 120.500 -0.064 0.000 2.210 32 R HA 0.150 4.489 4.340 -0.002 0.000 0.203 32 R C 2.190 178.450 176.300 -0.066 0.000 1.010 32 R CA 0.790 56.861 56.100 -0.047 0.000 1.008 32 R CB -0.432 29.858 30.300 -0.016 0.000 0.923 32 R HN 0.121 nan 8.270 nan 0.000 0.469 33 A N 1.137 123.906 122.820 -0.085 0.000 1.930 33 A HA -0.048 4.271 4.320 -0.002 0.000 0.217 33 A C 1.913 179.429 177.584 -0.114 0.000 1.175 33 A CA 1.673 53.661 52.037 -0.082 0.000 0.627 33 A CB -0.568 18.394 19.000 -0.064 0.000 0.815 33 A HN 0.344 nan 8.150 nan 0.000 0.443 34 T N -0.853 113.580 114.554 -0.200 0.000 3.031 34 T HA 0.254 4.603 4.350 -0.002 0.000 0.254 34 T C 1.171 175.785 174.700 -0.143 0.000 1.060 34 T CA 0.937 62.913 62.100 -0.206 0.000 1.135 34 T CB -0.034 68.608 68.868 -0.376 0.000 0.896 34 T HN 0.299 nan 8.240 nan 0.000 0.472 35 L N 0.484 121.630 121.223 -0.129 0.000 3.217 35 L HA 0.402 4.742 4.340 -0.002 0.000 0.288 35 L C 0.677 177.522 176.870 -0.042 0.000 1.202 35 L CA -0.145 54.652 54.840 -0.071 0.000 1.027 35 L CB -0.116 41.908 42.059 -0.059 0.000 1.427 35 L HN 0.273 nan 8.230 nan 0.000 0.600 36 N N 0.589 119.262 118.700 -0.046 0.000 2.696 36 N HA -0.187 4.552 4.740 -0.002 0.000 0.249 36 N C -0.202 175.303 175.510 -0.009 0.000 1.090 36 N CA 0.437 53.472 53.050 -0.025 0.000 0.716 36 N CB -0.093 38.383 38.487 -0.019 0.000 1.020 36 N HN 0.305 nan 8.380 nan 0.000 0.548 37 S N -1.829 113.868 115.700 -0.005 0.000 2.759 37 S HA 0.851 5.320 4.470 -0.002 0.000 0.310 37 S C 0.497 175.119 174.600 0.038 0.000 1.123 37 S CA -0.235 57.978 58.200 0.022 0.000 0.959 37 S CB 2.055 65.279 63.200 0.040 0.000 1.172 37 S HN 0.438 nan 8.310 nan 0.000 0.539 38 G N -0.288 108.548 108.800 0.061 0.000 3.175 38 G HA2 0.563 4.523 3.960 -0.002 0.000 0.255 38 G HA3 0.563 4.523 3.960 -0.002 0.000 0.255 38 G C 0.409 175.387 174.900 0.130 0.000 1.352 38 G CA -0.774 44.371 45.100 0.076 0.000 1.037 38 G HN 0.626 nan 8.290 nan 0.000 0.556 39 I N 1.038 121.684 120.570 0.126 0.000 2.756 39 I HA -0.091 4.078 4.170 -0.002 0.000 0.262 39 I C 2.329 178.457 176.117 0.017 0.000 1.225 39 I CA 0.843 62.230 61.300 0.146 0.000 1.472 39 I CB -0.038 38.025 38.000 0.105 0.000 1.094 39 I HN 0.532 nan 8.210 nan 0.000 0.454 40 E N 1.075 121.288 120.200 0.022 0.000 2.472 40 E HA -0.211 4.138 4.350 -0.002 0.000 0.200 40 E C 2.065 178.685 176.600 0.034 0.000 1.046 40 E CA 0.746 57.145 56.400 -0.000 0.000 0.871 40 E CB -0.428 29.268 29.700 -0.006 0.000 0.806 40 E HN 0.423 nan 8.360 nan 0.000 0.533 41 L N 1.372 122.639 121.223 0.072 0.000 2.265 41 L HA -0.020 4.319 4.340 -0.002 0.000 0.215 41 L C 2.287 179.187 176.870 0.051 0.000 1.117 41 L CA 1.479 56.393 54.840 0.123 0.000 0.782 41 L CB -0.483 41.719 42.059 0.237 0.000 0.914 41 L HN 0.110 nan 8.230 nan 0.000 0.441 42 A N -1.365 121.307 122.820 -0.246 0.000 1.972 42 A HA -0.259 4.060 4.320 -0.002 0.000 0.219 42 A C 2.174 179.658 177.584 -0.166 0.000 1.169 42 A CA 1.852 53.552 52.037 -0.562 0.000 0.635 42 A CB -0.850 17.477 19.000 -1.123 0.000 0.810 42 A HN 0.641 nan 8.150 nan 0.000 0.446 43 Y N 0.330 120.531 120.300 -0.165 0.000 2.343 43 Y HA -0.001 4.548 4.550 -0.002 0.000 0.294 43 Y C 1.736 177.613 175.900 -0.039 0.000 1.122 43 Y CA 1.190 59.239 58.100 -0.084 0.000 1.173 43 Y CB 0.145 38.563 38.460 -0.069 0.000 1.077 43 Y HN 0.291 nan 8.280 nan 0.000 0.542 44 D N -0.306 120.224 120.400 0.216 0.000 2.144 44 D HA -0.122 4.517 4.640 -0.002 0.000 0.200 44 D C 0.056 176.378 176.300 0.036 0.000 0.978 44 D CA 1.666 55.752 54.000 0.143 0.000 0.833 44 D CB 0.082 40.960 40.800 0.131 0.000 0.961 44 D HN 0.305 nan 8.370 nan 0.000 0.470 45 D N -1.329 119.094 120.400 0.038 0.000 2.668 45 D HA 0.089 4.728 4.640 -0.002 0.000 0.247 45 D C -2.082 174.258 176.300 0.068 0.000 1.268 45 D CA -1.414 52.607 54.000 0.035 0.000 0.842 45 D CB 1.454 42.286 40.800 0.054 0.000 1.399 45 D HN -0.178 nan 8.370 nan 0.000 0.530 46 P HA -0.190 nan 4.420 nan 0.000 0.216 46 P C 1.457 178.835 177.300 0.131 0.000 1.150 46 P CA 1.087 64.227 63.100 0.067 0.000 0.843 46 P CB 0.535 32.229 31.700 -0.010 0.000 0.787 47 Q N 0.319 120.164 119.800 0.074 0.000 2.050 47 Q HA -0.206 4.133 4.340 -0.002 0.000 0.202 47 Q C 2.407 178.455 176.000 0.080 0.000 0.980 47 Q CA 1.808 57.650 55.803 0.065 0.000 0.840 47 Q CB -0.332 28.425 28.738 0.032 0.000 0.898 47 Q HN 0.084 nan 8.270 nan 0.000 0.424 48 K N -0.458 119.993 120.400 0.085 0.000 2.057 48 K HA -0.192 4.127 4.320 -0.002 0.000 0.207 48 K C 1.943 178.607 176.600 0.106 0.000 1.049 48 K CA 1.350 57.683 56.287 0.076 0.000 0.931 48 K CB -0.336 32.206 32.500 0.069 0.000 0.714 48 K HN 0.250 nan 8.250 nan 0.000 0.440 49 F N 1.940 121.902 119.950 0.020 0.000 2.095 49 F HA -0.205 4.325 4.527 0.004 0.000 0.298 49 F C 1.852 177.675 175.800 0.039 0.000 1.104 49 F CA 1.793 59.813 58.000 0.033 0.000 1.232 49 F CB -0.013 39.011 39.000 0.039 0.000 0.987 49 F HN -0.058 nan 8.300 nan 0.000 0.475 50 K N 0.148 120.632 120.400 0.139 0.000 2.097 50 K HA -0.195 4.124 4.320 -0.002 0.000 0.206 50 K C 1.963 178.527 176.600 -0.061 0.000 1.049 50 K CA 1.949 58.251 56.287 0.026 0.000 0.933 50 K CB -0.284 32.277 32.500 0.102 0.000 0.717 50 K HN 0.418 nan 8.250 nan 0.000 0.442 51 E N 0.381 120.564 120.200 -0.027 0.000 2.110 51 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 51 E C 2.041 178.609 176.600 -0.053 0.000 0.988 51 E CA 1.040 57.420 56.400 -0.033 0.000 0.804 51 E CB -0.096 29.598 29.700 -0.011 0.000 0.745 51 E HN 0.339 nan 8.360 nan 0.000 0.458 52 A N 0.910 123.682 122.820 -0.082 0.000 1.898 52 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 52 A C 2.494 180.051 177.584 -0.044 0.000 1.181 52 A CA 1.130 53.141 52.037 -0.043 0.000 0.620 52 A CB -0.598 18.338 19.000 -0.107 0.000 0.819 52 A HN 0.119 nan 8.150 nan 0.000 0.442 53 V N -0.438 119.327 119.914 -0.249 0.000 2.427 53 V HA -0.190 3.929 4.120 -0.002 0.000 0.248 53 V C 2.746 178.747 176.094 -0.156 0.000 1.051 53 V CA 2.174 64.323 62.300 -0.252 0.000 1.048 53 V CB -0.722 30.916 31.823 -0.309 0.000 0.666 53 V HN 0.637 nan 8.190 nan 0.000 0.456 54 S N -0.515 115.120 115.700 -0.108 0.000 2.382 54 S HA -0.218 4.251 4.470 -0.002 0.000 0.228 54 S C 2.007 176.554 174.600 -0.089 0.000 1.027 54 S CA 1.551 59.706 58.200 -0.075 0.000 0.991 54 S CB -0.214 62.947 63.200 -0.066 0.000 0.823 54 S HN 0.620 nan 8.310 nan 0.000 0.469 55 K N 0.106 120.454 120.400 -0.086 0.000 2.365 55 K HA 0.006 4.325 4.320 -0.002 0.000 0.199 55 K C 1.812 178.267 176.600 -0.241 0.000 1.045 55 K CA 0.721 56.962 56.287 -0.077 0.000 0.962 55 K CB -0.125 32.401 32.500 0.044 0.000 0.759 55 K HN 0.303 nan 8.250 nan 0.000 0.469 56 L N -0.758 120.164 121.223 -0.503 0.000 2.084 56 L HA 0.048 4.387 4.340 -0.002 0.000 0.202 56 L C 1.144 177.596 176.870 -0.697 0.000 1.074 56 L CA 1.799 56.099 54.840 -0.900 0.000 0.757 56 L CB 0.037 41.292 42.059 -1.340 0.000 0.918 56 L HN -0.022 nan 8.230 nan 0.000 0.444 57 F N -0.286 119.565 119.950 -0.165 0.000 2.728 57 F HA 0.635 5.161 4.527 -0.002 0.000 0.314 57 F C 1.026 176.799 175.800 -0.045 0.000 1.094 57 F CA 0.014 57.962 58.000 -0.087 0.000 1.217 57 F CB 0.007 38.968 39.000 -0.066 0.000 1.056 57 F HN 0.166 nan 8.300 nan 0.000 0.577 58 G N 0.895 109.743 108.800 0.080 0.000 2.555 58 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.686 58 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.686 58 G C 0.474 175.364 174.900 -0.016 0.000 1.275 58 G CA -0.172 44.947 45.100 0.031 0.000 0.871 58 G HN 0.239 nan 8.290 nan 0.000 0.603 59 E N -0.646 119.466 120.200 -0.146 0.000 2.110 59 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 59 E C 1.808 178.297 176.600 -0.184 0.000 0.988 59 E CA 1.894 58.163 56.400 -0.218 0.000 0.804 59 E CB -0.170 29.309 29.700 -0.367 0.000 0.745 59 E HN 0.634 nan 8.360 nan 0.000 0.458 60 Y N 0.916 121.229 120.300 0.022 0.000 2.145 60 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 60 Y C 2.959 178.868 175.900 0.015 0.000 1.145 60 Y CA 1.344 59.452 58.100 0.015 0.000 1.148 60 Y CB -0.886 37.579 38.460 0.008 0.000 0.981 60 Y HN 0.078 nan 8.280 nan 0.000 0.507 61 S N -0.383 115.420 115.700 0.171 0.000 2.368 61 S HA -0.157 4.312 4.470 -0.002 0.000 0.224 61 S C 2.311 176.964 174.600 0.089 0.000 1.029 61 S CA 0.986 59.245 58.200 0.099 0.000 0.988 61 S CB -0.573 62.686 63.200 0.098 0.000 0.838 61 S HN 0.443 nan 8.310 nan 0.000 0.462 62 A N 2.026 124.894 122.820 0.080 0.000 1.933 62 A HA -0.036 4.283 4.320 -0.002 0.000 0.218 62 A C 2.250 179.869 177.584 0.058 0.000 1.175 62 A CA 1.035 53.105 52.037 0.055 0.000 0.628 62 A CB -0.528 18.475 19.000 0.005 0.000 0.814 62 A HN 0.397 nan 8.150 nan 0.000 0.444 63 R N -0.448 120.082 120.500 0.050 0.000 2.081 63 R HA -0.015 4.324 4.340 -0.002 0.000 0.235 63 R C 2.072 178.412 176.300 0.066 0.000 1.131 63 R CA 1.167 57.301 56.100 0.056 0.000 0.960 63 R CB -0.924 29.409 30.300 0.056 0.000 0.856 63 R HN 0.603 nan 8.270 nan 0.000 0.436 64 L N 0.423 121.688 121.223 0.069 0.000 2.083 64 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 64 L C 2.405 179.308 176.870 0.055 0.000 1.083 64 L CA 0.712 55.585 54.840 0.054 0.000 0.752 64 L CB -0.423 41.660 42.059 0.040 0.000 0.899 64 L HN 0.122 nan 8.230 nan 0.000 0.433 65 L N -0.030 121.235 121.223 0.069 0.000 2.093 65 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 65 L C 2.420 179.354 176.870 0.107 0.000 1.085 65 L CA 1.714 56.608 54.840 0.090 0.000 0.755 65 L CB -0.512 41.619 42.059 0.119 0.000 0.904 65 L HN 0.256 nan 8.230 nan 0.000 0.435 66 E N -0.776 119.489 120.200 0.108 0.000 2.051 66 E HA -0.271 4.078 4.350 -0.002 0.000 0.192 66 E C 2.168 178.813 176.600 0.075 0.000 0.991 66 E CA 1.718 58.183 56.400 0.108 0.000 0.799 66 E CB -0.168 29.589 29.700 0.096 0.000 0.748 66 E HN 0.551 nan 8.360 nan 0.000 0.449 67 M N -0.089 119.548 119.600 0.061 0.000 2.117 67 M HA -0.163 4.316 4.480 -0.002 0.000 0.262 67 M C 2.265 178.591 176.300 0.043 0.000 1.065 67 M CA 1.044 56.372 55.300 0.046 0.000 1.114 67 M CB 0.056 32.680 32.600 0.041 0.000 1.361 67 M HN 0.063 nan 8.290 nan 0.000 0.408 68 V N 0.278 120.220 119.914 0.047 0.000 2.453 68 V HA -0.219 3.900 4.120 -0.002 0.000 0.247 68 V C 2.133 178.255 176.094 0.046 0.000 1.048 68 V CA 1.483 63.808 62.300 0.042 0.000 1.049 68 V CB -0.473 31.374 31.823 0.041 0.000 0.672 68 V HN 0.429 nan 8.190 nan 0.000 0.457 69 I N -0.345 120.261 120.570 0.060 0.000 2.202 69 I HA -0.237 3.932 4.170 -0.002 0.000 0.242 69 I C 2.284 178.426 176.117 0.041 0.000 1.091 69 I CA 1.763 63.097 61.300 0.057 0.000 1.368 69 I CB -0.265 37.780 38.000 0.075 0.000 1.058 69 I HN 0.223 nan 8.210 nan 0.000 0.410 70 I N -0.060 120.535 120.570 0.041 0.000 2.208 70 I HA -0.335 3.834 4.170 -0.002 0.000 0.245 70 I C 2.780 178.913 176.117 0.027 0.000 1.097 70 I CA 1.449 62.768 61.300 0.031 0.000 1.363 70 I CB -0.352 37.666 38.000 0.030 0.000 1.051 70 I HN 0.231 nan 8.210 nan 0.000 0.413 71 S N 0.618 116.335 115.700 0.028 0.000 2.356 71 S HA -0.217 4.253 4.470 -0.002 0.000 0.223 71 S C 2.058 176.671 174.600 0.023 0.000 1.032 71 S CA 1.602 59.816 58.200 0.023 0.000 1.005 71 S CB -0.029 63.184 63.200 0.022 0.000 0.867 71 S HN 0.192 nan 8.310 nan 0.000 0.449 72 K N 0.778 121.193 120.400 0.026 0.000 2.026 72 K HA 0.092 4.411 4.320 -0.002 0.000 0.208 72 K C 1.964 178.580 176.600 0.026 0.000 1.048 72 K CA 1.093 57.396 56.287 0.025 0.000 0.929 72 K CB -0.779 31.738 32.500 0.028 0.000 0.713 72 K HN 0.299 nan 8.250 nan 0.000 0.439 73 L N 1.391 122.631 121.223 0.029 0.000 2.079 73 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 73 L C 1.701 178.589 176.870 0.030 0.000 1.081 73 L CA 1.841 56.700 54.840 0.032 0.000 0.752 73 L CB -0.277 41.803 42.059 0.035 0.000 0.896 73 L HN 0.089 nan 8.230 nan 0.000 0.433 74 K N -1.140 119.275 120.400 0.024 0.000 2.097 74 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 74 K C 1.956 178.567 176.600 0.018 0.000 1.050 74 K CA 1.054 57.352 56.287 0.018 0.000 0.938 74 K CB -0.512 31.997 32.500 0.015 0.000 0.718 74 K HN 0.534 nan 8.250 nan 0.000 0.442 75 G N 1.739 110.550 108.800 0.019 0.000 2.408 75 G HA2 -0.256 3.704 3.960 -0.002 0.000 0.217 75 G HA3 -0.256 3.704 3.960 -0.002 0.000 0.217 75 G C 1.343 176.255 174.900 0.020 0.000 1.150 75 G CA 0.614 45.724 45.100 0.018 0.000 0.776 75 G HN 0.358 nan 8.290 nan 0.000 0.542 76 R N -0.877 119.638 120.500 0.025 0.000 2.362 76 R HA 0.437 4.776 4.340 -0.002 0.000 0.227 76 R C 1.293 177.616 176.300 0.039 0.000 0.905 76 R CA -0.088 56.029 56.100 0.029 0.000 1.067 76 R CB -0.038 30.280 30.300 0.029 0.000 1.078 76 R HN 0.290 nan 8.270 nan 0.000 0.516 77 L N -0.384 120.861 121.223 0.037 0.000 2.717 77 L HA 0.490 4.829 4.340 -0.002 0.000 0.239 77 L C 0.430 177.312 176.870 0.021 0.000 1.086 77 L CA 0.867 55.732 54.840 0.041 0.000 0.897 77 L CB 1.512 43.599 42.059 0.046 0.000 1.214 77 L HN 0.353 nan 8.230 nan 0.000 0.508 82 E N 2.949 123.143 120.200 -0.010 0.000 2.089 82 E HA 0.667 5.016 4.350 -0.002 0.000 0.284 82 E C -0.492 176.104 176.600 -0.006 0.000 1.023 82 E CA -0.039 56.357 56.400 -0.007 0.000 0.819 82 E CB 1.409 31.103 29.700 -0.009 0.000 1.076 82 E HN 0.319 nan 8.360 nan 0.000 0.396 83 A N 3.644 126.463 122.820 -0.001 0.000 2.547 83 A HA 0.277 4.596 4.320 -0.002 0.000 0.300 83 A C -0.635 176.952 177.584 0.007 0.000 1.061 83 A CA -0.741 51.297 52.037 0.001 0.000 0.808 83 A CB 0.711 19.711 19.000 0.000 0.000 1.304 83 A HN 0.749 nan 8.150 nan 0.000 0.393 84 N N 0.206 118.911 118.700 0.008 0.000 2.197 84 N HA 0.251 4.990 4.740 -0.002 0.000 0.228 84 N C -0.100 175.421 175.510 0.017 0.000 1.212 84 N CA 0.561 53.618 53.050 0.013 0.000 0.883 84 N CB 0.821 39.314 38.487 0.011 0.000 1.107 84 N HN 0.840 nan 8.380 nan 0.000 0.519 85 S N -0.979 114.731 115.700 0.016 0.000 2.607 85 S HA 0.280 4.749 4.470 -0.002 0.000 0.273 85 S C 0.178 174.790 174.600 0.020 0.000 1.148 85 S CA -0.750 57.463 58.200 0.021 0.000 0.833 85 S CB 1.518 64.727 63.200 0.015 0.000 1.130 85 S HN -0.037 nan 8.310 nan 0.000 0.470 86 L N 1.248 122.491 121.223 0.032 0.000 2.156 86 L HA 0.257 4.596 4.340 -0.002 0.000 0.208 86 L C 2.185 179.051 176.870 -0.006 0.000 1.095 86 L CA 1.930 56.785 54.840 0.024 0.000 0.770 86 L CB -0.983 41.115 42.059 0.064 0.000 0.914 86 L HN 0.902 nan 8.230 nan 0.000 0.439 87 E N -0.248 119.950 120.200 -0.003 0.000 2.072 87 E HA -0.198 4.151 4.350 -0.002 0.000 0.191 87 E C 2.114 178.691 176.600 -0.038 0.000 0.985 87 E CA 1.527 57.911 56.400 -0.026 0.000 0.801 87 E CB -0.062 29.630 29.700 -0.014 0.000 0.750 87 E HN 0.551 nan 8.360 nan 0.000 0.452 88 E N -0.119 120.068 120.200 -0.022 0.000 2.107 88 E HA -0.145 4.204 4.350 -0.002 0.000 0.191 88 E C 1.938 178.522 176.600 -0.026 0.000 0.982 88 E CA 0.383 56.769 56.400 -0.023 0.000 0.809 88 E CB -0.019 29.674 29.700 -0.012 0.000 0.756 88 E HN 0.091 nan 8.360 nan 0.000 0.459 89 L N 0.638 121.849 121.223 -0.019 0.000 2.012 89 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 89 L C 2.201 179.056 176.870 -0.024 0.000 1.073 89 L CA 1.415 56.248 54.840 -0.012 0.000 0.748 89 L CB -0.278 41.781 42.059 -0.001 0.000 0.891 89 L HN -0.031 nan 8.230 nan 0.000 0.431 90 V N -1.752 118.125 119.914 -0.062 0.000 2.515 90 V HA -0.214 3.905 4.120 -0.002 0.000 0.250 90 V C 2.657 178.671 176.094 -0.134 0.000 1.058 90 V CA 1.622 63.843 62.300 -0.132 0.000 1.064 90 V CB -0.441 31.226 31.823 -0.259 0.000 0.675 90 V HN 0.554 nan 8.190 nan 0.000 0.461 91 S N -0.790 114.852 115.700 -0.097 0.000 2.402 91 S HA -0.160 4.309 4.470 -0.002 0.000 0.229 91 S C 1.989 176.561 174.600 -0.047 0.000 1.021 91 S CA 1.136 59.291 58.200 -0.075 0.000 0.974 91 S CB -0.150 63.016 63.200 -0.056 0.000 0.800 91 S HN 0.586 nan 8.310 nan 0.000 0.484 92 E N 1.049 121.227 120.200 -0.037 0.000 2.112 92 E HA 0.062 4.411 4.350 -0.002 0.000 0.190 92 E C 2.007 178.585 176.600 -0.036 0.000 0.979 92 E CA 0.666 57.045 56.400 -0.035 0.000 0.814 92 E CB -0.340 29.342 29.700 -0.029 0.000 0.762 92 E HN 0.588 nan 8.360 nan 0.000 0.460 93 I N 0.636 121.211 120.570 0.008 0.000 2.286 93 I HA -0.253 3.916 4.170 -0.002 0.000 0.248 93 I C 2.572 178.749 176.117 0.100 0.000 1.115 93 I CA 0.943 62.287 61.300 0.073 0.000 1.392 93 I CB -0.238 37.885 38.000 0.205 0.000 1.065 93 I HN -0.008 nan 8.210 nan 0.000 0.418 94 R N 1.004 121.555 120.500 0.085 0.000 2.081 94 R HA -0.165 4.174 4.340 -0.002 0.000 0.235 94 R C 2.270 178.593 176.300 0.037 0.000 1.131 94 R CA 1.400 57.560 56.100 0.099 0.000 0.960 94 R CB -0.124 30.193 30.300 0.027 0.000 0.856 94 R HN 0.337 nan 8.270 nan 0.000 0.436 95 K N 0.097 120.484 120.400 -0.022 0.000 2.211 95 K HA -0.055 4.264 4.320 -0.002 0.000 0.203 95 K C 1.931 178.468 176.600 -0.105 0.000 1.050 95 K CA 0.968 57.227 56.287 -0.048 0.000 0.945 95 K CB 0.055 32.524 32.500 -0.052 0.000 0.732 95 K HN 0.208 nan 8.250 nan 0.000 0.451 96 I N -0.451 119.987 120.570 -0.219 0.000 2.500 96 I HA -0.197 3.972 4.170 -0.002 0.000 0.252 96 I C 0.794 176.601 176.117 -0.517 0.000 1.142 96 I CA 1.089 62.120 61.300 -0.450 0.000 1.451 96 I CB 0.120 37.670 38.000 -0.750 0.000 1.093 96 I HN 0.106 nan 8.210 nan 0.000 0.430 97 Y N 0.646 120.964 120.300 0.030 0.000 2.696 97 Y HA 0.433 4.981 4.550 -0.002 0.000 0.260 97 Y C 1.249 177.166 175.900 0.029 0.000 1.165 97 Y CA -0.924 57.192 58.100 0.026 0.000 1.189 97 Y CB -0.052 38.424 38.460 0.028 0.000 1.180 97 Y HN 0.116 nan 8.280 nan 0.000 0.538 98 G N 1.560 110.421 108.800 0.103 0.000 2.352 98 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.283 98 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.283 98 G C -0.092 174.868 174.900 0.100 0.000 0.946 98 G CA 0.458 45.605 45.100 0.078 0.000 1.317 98 G HN 0.444 nan 8.290 nan 0.000 0.478 99 E N 0.000 120.269 120.200 0.114 0.000 2.725 99 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 99 E CA 0.000 56.479 56.400 0.132 0.000 0.976 99 E CB 0.000 29.836 29.700 0.227 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440