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 2oig_1_A DATA FIRST_RESID 22 DATA SEQUENCE PFRFSPEPTL EDIRRLHAEF AAERDWEQFH QPRNLLLALV GEVGELAELF DATA SEQUENCE QWKSDTEPGP QAWPPKERAA LQEELSDVLI YLVALAARCH VDLPQAVISK DATA SEQUENCE MDTN 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.381 177.300 0.135 0.000 1.155 22 P CA 0.000 63.150 63.100 0.083 0.000 0.800 22 P CB 0.000 31.724 31.700 0.040 0.000 0.726 23 F N 2.250 122.192 119.950 -0.014 0.000 1.563 23 F HA -0.254 4.273 4.527 0.000 0.000 0.103 23 F C 0.623 176.419 175.800 -0.006 0.000 0.289 23 F CA 1.453 59.452 58.000 -0.001 0.000 0.446 23 F CB 0.483 39.490 39.000 0.011 0.000 0.732 23 F HN 0.170 nan 8.300 nan 0.000 0.661 24 R N 2.246 122.261 120.500 -0.809 0.000 2.563 24 R HA 0.313 4.653 4.340 0.000 0.000 0.262 24 R C -1.241 174.850 176.300 -0.349 0.000 1.128 24 R CA -0.887 54.915 56.100 -0.496 0.000 0.969 24 R CB 1.152 31.263 30.300 -0.315 0.000 1.251 24 R HN 0.476 nan 8.270 nan 0.000 0.442 25 F N 0.477 120.289 119.950 -0.230 0.000 2.362 25 F HA 0.335 4.862 4.527 0.000 0.000 0.311 25 F C 1.121 176.849 175.800 -0.121 0.000 1.161 25 F CA -0.727 57.204 58.000 -0.115 0.000 1.085 25 F CB 1.514 40.509 39.000 -0.008 0.000 1.311 25 F HN 0.380 nan 8.300 nan 0.000 0.524 26 S N 0.699 116.453 115.700 0.091 0.000 2.645 26 S HA 0.162 4.632 4.470 0.000 0.000 0.266 26 S C -1.749 172.881 174.600 0.050 0.000 1.258 26 S CA -0.919 57.295 58.200 0.023 0.000 0.990 26 S CB 1.017 64.208 63.200 -0.014 0.000 0.967 26 S HN 0.383 nan 8.310 nan 0.000 0.556 27 P HA 0.111 nan 4.420 nan 0.000 0.236 27 P C -0.027 177.289 177.300 0.027 0.000 1.177 27 P CA 0.518 63.634 63.100 0.026 0.000 0.773 27 P CB 0.183 31.890 31.700 0.011 0.000 0.878 28 E N -1.155 119.055 120.200 0.018 0.000 2.423 28 E HA 0.373 4.723 4.350 0.000 0.000 0.280 28 E C -2.756 173.843 176.600 -0.002 0.000 1.030 28 E CA -1.785 54.622 56.400 0.013 0.000 0.812 28 E CB 0.879 30.585 29.700 0.010 0.000 1.313 28 E HN -0.271 nan 8.360 nan 0.000 0.456 29 P HA 0.102 nan 4.420 nan 0.000 0.274 29 P C -0.316 176.996 177.300 0.019 0.000 1.264 29 P CA -0.159 62.946 63.100 0.007 0.000 0.795 29 P CB 0.444 32.146 31.700 0.003 0.000 1.064 30 T N -3.244 111.325 114.554 0.025 0.000 2.949 30 T HA 0.339 4.689 4.350 0.000 0.000 0.287 30 T C 1.471 176.191 174.700 0.033 0.000 1.034 30 T CA -0.920 61.200 62.100 0.033 0.000 1.018 30 T CB 0.618 69.505 68.868 0.032 0.000 1.135 30 T HN 0.202 nan 8.240 nan 0.000 0.532 31 L N 0.107 121.352 121.223 0.038 0.000 2.127 31 L HA -0.046 4.294 4.340 0.000 0.000 0.211 31 L C 2.794 179.688 176.870 0.039 0.000 1.089 31 L CA 1.705 56.567 54.840 0.036 0.000 0.757 31 L CB -0.433 41.648 42.059 0.037 0.000 0.899 31 L HN 0.809 nan 8.230 nan 0.000 0.434 32 E N 0.162 120.385 120.200 0.040 0.000 2.170 32 E HA -0.169 4.181 4.350 0.000 0.000 0.191 32 E C 1.612 178.241 176.600 0.047 0.000 0.981 32 E CA 1.053 57.480 56.400 0.045 0.000 0.830 32 E CB -0.005 29.719 29.700 0.041 0.000 0.775 32 E HN 0.312 nan 8.360 nan 0.000 0.470 33 D N 0.091 120.515 120.400 0.040 0.000 2.144 33 D HA -0.098 4.542 4.640 0.000 0.000 0.200 33 D C 1.914 178.241 176.300 0.044 0.000 0.978 33 D CA 1.065 55.088 54.000 0.038 0.000 0.833 33 D CB -0.026 40.791 40.800 0.029 0.000 0.961 33 D HN 0.348 nan 8.370 nan 0.000 0.470 34 I N 0.339 120.933 120.570 0.040 0.000 2.333 34 I HA -0.098 4.072 4.170 0.000 0.000 0.246 34 I C 2.495 178.660 176.117 0.081 0.000 1.106 34 I CA 0.348 61.672 61.300 0.041 0.000 1.411 34 I CB -0.155 37.851 38.000 0.011 0.000 1.082 34 I HN -0.114 nan 8.210 nan 0.000 0.420 35 R N 1.665 122.211 120.500 0.078 0.000 2.241 35 R HA -0.160 4.180 4.340 0.000 0.000 0.224 35 R C 2.183 178.557 176.300 0.123 0.000 1.101 35 R CA 1.208 57.373 56.100 0.107 0.000 0.995 35 R CB -0.129 30.218 30.300 0.079 0.000 0.870 35 R HN 0.340 nan 8.270 nan 0.000 0.463 36 R N 0.291 120.849 120.500 0.098 0.000 2.046 36 R HA 0.020 4.360 4.340 0.000 0.000 0.223 36 R C 2.509 178.871 176.300 0.103 0.000 1.179 36 R CA 0.929 57.082 56.100 0.088 0.000 0.952 36 R CB -0.375 29.964 30.300 0.065 0.000 0.843 36 R HN 0.162 nan 8.270 nan 0.000 0.439 37 L N 0.051 121.335 121.223 0.101 0.000 2.051 37 L HA -0.241 4.099 4.340 0.000 0.000 0.214 37 L C 2.489 179.460 176.870 0.169 0.000 1.076 37 L CA 1.790 56.702 54.840 0.119 0.000 0.758 37 L CB -0.863 41.254 42.059 0.098 0.000 0.890 37 L HN 0.440 nan 8.230 nan 0.000 0.433 38 H N -0.001 119.130 119.070 0.103 0.000 2.568 38 H HA -0.017 4.539 4.556 0.000 0.000 0.281 38 H C 1.703 177.183 175.328 0.254 0.000 1.028 38 H CA 0.670 56.808 56.048 0.151 0.000 1.199 38 H CB 0.228 30.037 29.762 0.079 0.000 1.352 38 H HN 0.358 nan 8.280 nan 0.000 0.605 39 A N 0.256 123.127 122.820 0.085 0.000 1.896 39 A HA -0.022 4.298 4.320 0.000 0.000 0.213 39 A C 2.165 179.776 177.584 0.045 0.000 1.306 39 A CA 0.667 52.743 52.037 0.064 0.000 0.626 39 A CB -0.239 18.812 19.000 0.086 0.000 0.994 39 A HN 0.574 nan 8.150 nan 0.000 0.475 40 E N -0.629 119.609 120.200 0.062 0.000 2.095 40 E HA -0.317 4.033 4.350 0.000 0.000 0.212 40 E C 1.787 178.403 176.600 0.026 0.000 1.044 40 E CA 1.755 58.179 56.400 0.040 0.000 0.857 40 E CB -0.631 29.104 29.700 0.058 0.000 0.764 40 E HN 0.561 nan 8.360 nan 0.000 0.462 41 F N 1.768 121.674 119.950 -0.073 0.000 2.015 41 F HA -0.326 4.201 4.527 0.000 0.000 0.297 41 F C 2.427 178.131 175.800 -0.160 0.000 1.141 41 F CA 2.015 59.954 58.000 -0.101 0.000 1.192 41 F CB -0.716 38.270 39.000 -0.024 0.000 0.957 41 F HN 0.044 nan 8.300 nan 0.000 0.491 42 A N 0.837 123.770 122.820 0.189 0.000 1.953 42 A HA -0.176 4.144 4.320 0.000 0.000 0.212 42 A C 1.994 179.557 177.584 -0.034 0.000 1.250 42 A CA 2.017 54.189 52.037 0.226 0.000 0.726 42 A CB -1.846 17.284 19.000 0.215 0.000 0.837 42 A HN 0.786 nan 8.150 nan 0.000 0.481 43 A N -0.755 122.048 122.820 -0.029 0.000 2.167 43 A HA 0.138 4.458 4.320 0.000 0.000 0.220 43 A C 1.102 178.608 177.584 -0.131 0.000 1.548 43 A CA 1.225 53.222 52.037 -0.068 0.000 1.583 43 A CB -0.814 18.153 19.000 -0.055 0.000 0.761 43 A HN 0.659 nan 8.150 nan 0.000 0.627 44 E N -1.024 119.027 120.200 -0.249 0.000 2.676 44 E HA 0.142 4.492 4.350 0.000 0.000 0.225 44 E C 0.604 176.946 176.600 -0.430 0.000 0.944 44 E CA -0.072 56.147 56.400 -0.301 0.000 1.156 44 E CB 0.359 29.855 29.700 -0.340 0.000 1.117 44 E HN 0.563 nan 8.360 nan 0.000 0.523 45 R N 0.608 120.804 120.500 -0.507 0.000 2.544 45 R HA 0.053 4.393 4.340 0.000 0.000 0.426 45 R C -0.397 175.778 176.300 -0.210 0.000 0.943 45 R CA 0.031 55.750 56.100 -0.635 0.000 1.162 45 R CB 0.644 29.908 30.300 -1.728 0.000 1.588 45 R HN 0.007 nan 8.270 nan 0.000 0.563 46 D N 0.076 120.420 120.400 -0.093 0.000 2.882 46 D HA -0.185 4.455 4.640 0.000 0.000 0.229 46 D C -0.281 176.174 176.300 0.258 0.000 1.167 46 D CA 0.641 54.669 54.000 0.048 0.000 0.759 46 D CB -0.524 40.314 40.800 0.064 0.000 1.088 46 D HN 0.335 nan 8.370 nan 0.000 0.425 47 W N 0.583 121.914 121.300 0.052 0.000 3.468 47 W HA 0.236 4.896 4.660 0.000 0.000 0.327 47 W C 1.889 178.312 176.519 -0.161 0.000 1.259 47 W CA 0.042 57.485 57.345 0.164 0.000 1.706 47 W CB -0.734 28.837 29.460 0.185 0.000 1.007 47 W HN 0.290 nan 8.180 nan 0.000 0.764 48 E N 0.124 120.251 120.200 -0.121 0.000 2.473 48 E HA -0.086 4.264 4.350 0.000 0.000 0.204 48 E C 2.056 178.444 176.600 -0.354 0.000 0.994 48 E CA 0.502 56.614 56.400 -0.479 0.000 0.945 48 E CB 0.173 29.743 29.700 -0.217 0.000 0.990 48 E HN 0.381 nan 8.360 nan 0.000 0.493 49 Q N -0.483 119.104 119.800 -0.355 0.000 2.436 49 Q HA -0.046 4.294 4.340 0.000 0.000 0.209 49 Q C 0.353 175.979 176.000 -0.623 0.000 0.965 49 Q CA 0.734 56.249 55.803 -0.480 0.000 0.910 49 Q CB -0.193 28.198 28.738 -0.579 0.000 0.980 49 Q HN 0.271 nan 8.270 nan 0.000 0.491 50 F N 0.889 120.856 119.950 0.029 0.000 2.668 50 F HA 0.273 4.800 4.527 0.000 0.000 0.297 50 F C 0.101 176.103 175.800 0.336 0.000 1.124 50 F CA -0.370 57.711 58.000 0.134 0.000 1.353 50 F CB 0.252 39.327 39.000 0.125 0.000 0.992 50 F HN 0.140 nan 8.300 nan 0.000 0.524 51 H N 0.724 119.850 119.070 0.093 0.000 2.369 51 H HA 0.276 4.832 4.556 0.000 0.000 0.228 51 H C -0.205 175.145 175.328 0.036 0.000 1.548 51 H CA -0.698 55.403 56.048 0.089 0.000 1.275 51 H CB 0.353 30.181 29.762 0.110 0.000 1.549 51 H HN 0.030 nan 8.280 nan 0.000 0.542 52 Q N 1.095 120.975 119.800 0.133 0.000 2.316 52 Q HA 0.188 4.528 4.340 0.000 0.000 0.264 52 Q C -1.807 174.217 176.000 0.039 0.000 0.987 52 Q CA -2.752 53.091 55.803 0.066 0.000 0.852 52 Q CB 1.949 30.717 28.738 0.050 0.000 1.287 52 Q HN 0.281 nan 8.270 nan 0.000 0.448 53 P HA -0.317 nan 4.420 nan 0.000 0.218 53 P C 0.989 178.278 177.300 -0.019 0.000 1.132 53 P CA 1.942 65.041 63.100 -0.002 0.000 0.968 53 P CB 0.278 31.982 31.700 0.006 0.000 0.783 54 R N -1.356 119.137 120.500 -0.011 0.000 2.088 54 R HA -0.137 4.203 4.340 0.000 0.000 0.232 54 R C 2.229 178.505 176.300 -0.039 0.000 1.136 54 R CA 1.771 57.858 56.100 -0.021 0.000 0.926 54 R CB -1.070 29.225 30.300 -0.009 0.000 0.837 54 R HN 0.247 nan 8.270 nan 0.000 0.429 55 N N 1.032 119.721 118.700 -0.018 0.000 2.069 55 N HA -0.231 4.509 4.740 0.000 0.000 0.196 55 N C 1.951 177.396 175.510 -0.108 0.000 1.024 55 N CA 1.400 54.433 53.050 -0.029 0.000 0.869 55 N CB -0.446 38.071 38.487 0.049 0.000 1.035 55 N HN 0.223 nan 8.380 nan 0.000 0.434 56 L N 0.377 121.535 121.223 -0.107 0.000 2.042 56 L HA -0.164 4.176 4.340 0.000 0.000 0.210 56 L C 2.359 179.103 176.870 -0.211 0.000 1.076 56 L CA 0.713 55.427 54.840 -0.210 0.000 0.749 56 L CB -0.372 41.600 42.059 -0.145 0.000 0.893 56 L HN 0.159 nan 8.230 nan 0.000 0.432 57 L N -0.241 120.910 121.223 -0.120 0.000 2.131 57 L HA -0.193 4.147 4.340 0.000 0.000 0.210 57 L C 2.162 178.970 176.870 -0.104 0.000 1.092 57 L CA 1.707 56.493 54.840 -0.091 0.000 0.759 57 L CB -0.372 41.655 42.059 -0.053 0.000 0.903 57 L HN 0.137 nan 8.230 nan 0.000 0.435 58 L N -0.886 120.266 121.223 -0.118 0.000 2.240 58 L HA -0.011 4.329 4.340 0.000 0.000 0.211 58 L C 2.573 179.349 176.870 -0.156 0.000 1.106 58 L CA 0.758 55.533 54.840 -0.108 0.000 0.793 58 L CB -0.774 41.232 42.059 -0.089 0.000 0.927 58 L HN 0.334 nan 8.230 nan 0.000 0.446 59 A N 0.050 122.698 122.820 -0.286 0.000 1.929 59 A HA -0.159 4.161 4.320 0.000 0.000 0.216 59 A C 2.183 179.590 177.584 -0.295 0.000 1.176 59 A CA 1.190 52.937 52.037 -0.484 0.000 0.628 59 A CB -0.454 17.862 19.000 -1.140 0.000 0.816 59 A HN 0.308 nan 8.150 nan 0.000 0.444 60 L N -0.063 121.043 121.223 -0.195 0.000 2.056 60 L HA -0.068 4.272 4.340 0.000 0.000 0.207 60 L C 2.264 179.142 176.870 0.013 0.000 1.078 60 L CA 1.774 56.620 54.840 0.009 0.000 0.749 60 L CB -0.350 41.706 42.059 -0.004 0.000 0.901 60 L HN 0.135 nan 8.230 nan 0.000 0.433 61 V N -0.059 119.838 119.914 -0.029 0.000 2.515 61 V HA -0.125 3.995 4.120 0.000 0.000 0.250 61 V C 2.570 178.661 176.094 -0.005 0.000 1.058 61 V CA 1.538 63.828 62.300 -0.016 0.000 1.064 61 V CB -1.514 30.291 31.823 -0.030 0.000 0.675 61 V HN 0.614 nan 8.190 nan 0.000 0.461 62 G N -0.523 108.268 108.800 -0.015 0.000 2.422 62 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 62 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 62 G C 1.443 176.369 174.900 0.043 0.000 1.140 62 G CA 0.427 45.529 45.100 0.004 0.000 0.775 62 G HN 0.492 nan 8.290 nan 0.000 0.545 63 E N 0.023 120.271 120.200 0.079 0.000 2.415 63 E HA 0.095 4.445 4.350 0.000 0.000 0.197 63 E C 2.436 179.078 176.600 0.070 0.000 1.007 63 E CA -0.006 56.452 56.400 0.097 0.000 0.890 63 E CB 0.379 30.175 29.700 0.160 0.000 0.891 63 E HN 0.291 nan 8.360 nan 0.000 0.496 64 V N 0.627 120.574 119.914 0.054 0.000 3.217 64 V HA -0.042 4.078 4.120 0.000 0.000 0.264 64 V C 1.977 178.094 176.094 0.038 0.000 1.135 64 V CA 1.689 64.012 62.300 0.038 0.000 1.142 64 V CB -0.070 31.765 31.823 0.020 0.000 0.754 64 V HN 0.271 nan 8.190 nan 0.000 0.484 65 G N -0.916 107.908 108.800 0.040 0.000 2.595 65 G HA2 -0.052 3.908 3.960 0.000 0.000 0.213 65 G HA3 -0.052 3.908 3.960 0.000 0.000 0.213 65 G C 1.355 176.289 174.900 0.057 0.000 1.141 65 G CA 0.154 45.276 45.100 0.038 0.000 0.806 65 G HN 0.512 nan 8.290 nan 0.000 0.530 66 E N -0.107 120.132 120.200 0.066 0.000 2.072 66 E HA -0.055 4.295 4.350 0.000 0.000 0.191 66 E C 2.318 178.986 176.600 0.113 0.000 0.985 66 E CA 0.423 56.870 56.400 0.078 0.000 0.801 66 E CB -0.121 29.620 29.700 0.068 0.000 0.750 66 E HN 0.267 nan 8.360 nan 0.000 0.452 67 L N 1.190 122.487 121.223 0.124 0.000 2.081 67 L HA -0.204 4.136 4.340 0.000 0.000 0.212 67 L C 2.158 179.194 176.870 0.276 0.000 1.080 67 L CA 1.966 56.924 54.840 0.196 0.000 0.754 67 L CB -0.638 41.505 42.059 0.141 0.000 0.893 67 L HN 0.048 nan 8.230 nan 0.000 0.433 68 A N -1.116 121.806 122.820 0.170 0.000 1.855 68 A HA -0.206 4.114 4.320 0.000 0.000 0.215 68 A C 2.121 179.801 177.584 0.159 0.000 1.191 68 A CA 1.407 53.540 52.037 0.161 0.000 0.613 68 A CB -0.686 18.351 19.000 0.060 0.000 0.829 68 A HN 0.527 nan 8.150 nan 0.000 0.442 69 E N -0.267 119.996 120.200 0.106 0.000 2.301 69 E HA -0.230 4.120 4.350 0.000 0.000 0.202 69 E C 1.676 178.362 176.600 0.144 0.000 1.017 69 E CA 1.332 57.789 56.400 0.095 0.000 0.831 69 E CB -0.376 29.387 29.700 0.106 0.000 0.742 69 E HN 0.709 nan 8.360 nan 0.000 0.491 70 L N -1.441 119.875 121.223 0.156 0.000 2.249 70 L HA 0.019 4.359 4.340 0.000 0.000 0.207 70 L C 1.509 178.344 176.870 -0.058 0.000 1.090 70 L CA 0.381 55.249 54.840 0.046 0.000 0.802 70 L CB -0.041 42.029 42.059 0.018 0.000 0.947 70 L HN 0.034 nan 8.230 nan 0.000 0.453 71 F N 0.720 120.743 119.950 0.121 0.000 2.727 71 F HA 0.029 4.556 4.527 0.000 0.000 0.302 71 F C 2.363 178.152 175.800 -0.019 0.000 1.097 71 F CA -0.062 58.011 58.000 0.122 0.000 1.330 71 F CB -0.153 38.923 39.000 0.128 0.000 1.084 71 F HN 0.152 nan 8.300 nan 0.000 0.578 72 Q N -1.032 118.733 119.800 -0.059 0.000 2.436 72 Q HA -0.153 4.187 4.340 0.000 0.000 0.209 72 Q C 0.822 176.461 176.000 -0.601 0.000 0.965 72 Q CA 1.388 56.956 55.803 -0.392 0.000 0.910 72 Q CB -0.490 27.868 28.738 -0.634 0.000 0.980 72 Q HN 0.583 nan 8.270 nan 0.000 0.491 73 W N 0.877 122.173 121.300 -0.007 0.000 3.127 73 W HA 0.315 4.975 4.660 0.000 0.000 0.344 73 W C 0.505 177.006 176.519 -0.030 0.000 1.151 73 W CA -0.812 56.506 57.345 -0.045 0.000 1.765 73 W CB 0.789 30.179 29.460 -0.117 0.000 1.085 73 W HN -0.152 nan 8.180 nan 0.000 0.596 74 K N 0.981 121.489 120.400 0.179 0.000 2.642 74 K HA 0.686 5.006 4.320 0.000 0.000 0.273 74 K C 0.295 176.997 176.600 0.169 0.000 1.029 74 K CA -0.448 55.953 56.287 0.191 0.000 1.071 74 K CB 0.481 33.150 32.500 0.281 0.000 1.451 74 K HN -0.157 nan 8.250 nan 0.000 0.559 75 S N -1.112 114.696 115.700 0.180 0.000 2.537 75 S HA 0.248 4.718 4.470 0.000 0.000 0.271 75 S C -0.368 174.316 174.600 0.141 0.000 1.148 75 S CA -0.775 57.504 58.200 0.131 0.000 0.868 75 S CB 1.422 64.678 63.200 0.094 0.000 1.115 75 S HN 0.399 nan 8.310 nan 0.000 0.461 76 D N 1.657 122.121 120.400 0.106 0.000 2.371 76 D HA 0.034 4.674 4.640 0.000 0.000 0.221 76 D C 1.034 177.373 176.300 0.065 0.000 0.986 76 D CA 0.968 55.021 54.000 0.088 0.000 0.899 76 D CB -0.033 40.799 40.800 0.053 0.000 0.902 76 D HN 0.714 nan 8.370 nan 0.000 0.530 77 T N 0.241 114.832 114.554 0.063 0.000 3.118 77 T HA -0.063 4.287 4.350 0.000 0.000 0.260 77 T C 0.922 175.657 174.700 0.058 0.000 1.139 77 T CA 0.278 62.407 62.100 0.049 0.000 1.085 77 T CB 0.381 69.275 68.868 0.043 0.000 0.934 77 T HN 0.273 nan 8.240 nan 0.000 0.518 78 E N 1.936 122.186 120.200 0.083 0.000 2.214 78 E HA 0.291 4.641 4.350 0.000 0.000 0.274 78 E C -2.858 173.796 176.600 0.092 0.000 0.977 78 E CA -2.632 53.827 56.400 0.099 0.000 0.827 78 E CB 1.153 30.938 29.700 0.141 0.000 1.130 78 E HN -0.074 nan 8.360 nan 0.000 0.394 79 P HA 0.053 nan 4.420 nan 0.000 0.258 79 P C -0.090 177.201 177.300 -0.015 0.000 1.187 79 P CA 0.326 63.446 63.100 0.033 0.000 0.767 79 P CB 0.450 32.177 31.700 0.044 0.000 0.770 80 G N 5.657 114.403 108.800 -0.090 0.000 3.014 80 G HA2 -0.114 3.846 3.960 0.000 0.000 0.239 80 G HA3 -0.114 3.846 3.960 0.000 0.000 0.239 80 G C -1.391 173.170 174.900 -0.566 0.000 1.249 80 G CA -0.815 44.138 45.100 -0.245 0.000 0.867 80 G HN 0.386 nan 8.290 nan 0.000 0.607 81 P HA -0.116 nan 4.420 nan 0.000 0.229 81 P C 1.465 178.374 177.300 -0.652 0.000 1.147 81 P CA 1.077 63.144 63.100 -1.722 0.000 0.766 81 P CB 0.034 30.780 31.700 -1.590 0.000 0.775 82 Q N -0.935 118.640 119.800 -0.375 0.000 2.119 82 Q HA -0.057 4.283 4.340 0.000 0.000 0.201 82 Q C 2.101 178.066 176.000 -0.060 0.000 0.972 82 Q CA 1.486 57.193 55.803 -0.161 0.000 0.847 82 Q CB -0.607 28.063 28.738 -0.115 0.000 0.903 82 Q HN 0.229 nan 8.270 nan 0.000 0.433 83 A N -0.031 122.765 122.820 -0.041 0.000 2.123 83 A HA -0.027 4.293 4.320 0.000 0.000 0.214 83 A C -0.026 177.684 177.584 0.211 0.000 1.152 83 A CA -0.277 51.806 52.037 0.076 0.000 0.728 83 A CB -0.181 18.871 19.000 0.086 0.000 0.814 83 A HN 0.247 nan 8.150 nan 0.000 0.464 84 W N 1.167 122.453 121.300 -0.023 0.000 2.226 84 W HA 0.229 4.889 4.660 0.000 0.000 0.352 84 W C -2.187 174.314 176.519 -0.029 0.000 1.277 84 W CA -1.880 55.443 57.345 -0.036 0.000 1.305 84 W CB -0.456 28.970 29.460 -0.056 0.000 1.193 84 W HN 0.118 nan 8.180 nan 0.000 0.596 85 P HA 0.053 nan 4.420 nan 0.000 0.271 85 P C -2.001 175.353 177.300 0.091 0.000 1.220 85 P CA -0.988 62.158 63.100 0.078 0.000 0.768 85 P CB 0.953 32.658 31.700 0.009 0.000 0.848 86 P HA -0.270 nan 4.420 nan 0.000 0.222 86 P C 1.478 178.812 177.300 0.057 0.000 1.154 86 P CA 2.531 65.669 63.100 0.064 0.000 0.874 86 P CB -0.169 31.555 31.700 0.041 0.000 0.787 87 K N -0.501 119.920 120.400 0.035 0.000 2.057 87 K HA -0.116 4.204 4.320 0.000 0.000 0.206 87 K C 1.961 178.576 176.600 0.025 0.000 1.050 87 K CA 1.421 57.719 56.287 0.018 0.000 0.935 87 K CB -0.777 31.718 32.500 -0.008 0.000 0.715 87 K HN 0.094 nan 8.250 nan 0.000 0.439 88 E N 0.610 120.824 120.200 0.022 0.000 2.107 88 E HA -0.098 4.252 4.350 0.000 0.000 0.191 88 E C 2.172 178.891 176.600 0.198 0.000 0.982 88 E CA 0.589 56.994 56.400 0.008 0.000 0.809 88 E CB 0.034 29.653 29.700 -0.135 0.000 0.756 88 E HN 0.302 nan 8.360 nan 0.000 0.459 89 R N 0.090 120.742 120.500 0.254 0.000 2.276 89 R HA 0.024 4.364 4.340 0.000 0.000 0.203 89 R C 1.736 178.114 176.300 0.130 0.000 1.017 89 R CA 0.686 56.933 56.100 0.246 0.000 1.010 89 R CB 0.162 30.572 30.300 0.183 0.000 0.900 89 R HN 0.051 nan 8.270 nan 0.000 0.469 90 A N -0.300 122.579 122.820 0.098 0.000 1.997 90 A HA 0.196 4.516 4.320 0.000 0.000 0.212 90 A C 1.970 179.590 177.584 0.060 0.000 1.178 90 A CA 0.710 52.783 52.037 0.062 0.000 0.698 90 A CB 0.029 19.055 19.000 0.043 0.000 0.842 90 A HN 0.343 nan 8.150 nan 0.000 0.458 91 A N -0.603 122.259 122.820 0.070 0.000 2.119 91 A HA 0.202 4.522 4.320 0.000 0.000 0.216 91 A C 1.921 179.559 177.584 0.090 0.000 1.152 91 A CA 1.201 53.275 52.037 0.062 0.000 0.708 91 A CB -0.383 18.644 19.000 0.044 0.000 0.805 91 A HN 0.575 nan 8.150 nan 0.000 0.460 92 L N -0.723 120.581 121.223 0.135 0.000 2.240 92 L HA -0.028 4.312 4.340 0.000 0.000 0.211 92 L C 2.173 179.107 176.870 0.107 0.000 1.106 92 L CA 1.701 56.646 54.840 0.176 0.000 0.793 92 L CB -0.337 41.870 42.059 0.247 0.000 0.927 92 L HN 0.432 nan 8.230 nan 0.000 0.446 93 Q N -0.670 119.169 119.800 0.065 0.000 2.230 93 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 93 Q C 1.856 177.860 176.000 0.006 0.000 0.963 93 Q CA 1.326 57.142 55.803 0.023 0.000 0.866 93 Q CB 0.068 28.811 28.738 0.009 0.000 0.931 93 Q HN 0.633 nan 8.270 nan 0.000 0.452 94 E N 0.592 120.803 120.200 0.019 0.000 2.001 94 E HA -0.175 4.175 4.350 0.000 0.000 0.193 94 E C 1.938 178.534 176.600 -0.006 0.000 0.994 94 E CA 0.817 57.217 56.400 -0.001 0.000 0.815 94 E CB 0.069 29.777 29.700 0.012 0.000 0.770 94 E HN 0.249 nan 8.360 nan 0.000 0.453 95 E N 1.062 121.278 120.200 0.028 0.000 2.070 95 E HA -0.202 4.148 4.350 0.000 0.000 0.197 95 E C 2.306 178.919 176.600 0.021 0.000 1.004 95 E CA 0.888 57.309 56.400 0.035 0.000 0.805 95 E CB -0.472 29.279 29.700 0.086 0.000 0.744 95 E HN 0.292 nan 8.360 nan 0.000 0.451 96 L N 1.364 122.609 121.223 0.037 0.000 2.187 96 L HA -0.182 4.158 4.340 0.000 0.000 0.213 96 L C 2.550 179.401 176.870 -0.030 0.000 1.100 96 L CA 1.505 56.356 54.840 0.018 0.000 0.765 96 L CB -0.426 41.648 42.059 0.025 0.000 0.904 96 L HN 0.170 nan 8.230 nan 0.000 0.437 97 S N -2.133 113.535 115.700 -0.053 0.000 2.439 97 S HA -0.084 4.386 4.470 0.000 0.000 0.224 97 S C 1.496 176.007 174.600 -0.147 0.000 1.029 97 S CA 0.414 58.556 58.200 -0.097 0.000 0.946 97 S CB -0.160 62.981 63.200 -0.098 0.000 0.797 97 S HN 0.336 nan 8.310 nan 0.000 0.504 98 D N 1.543 121.855 120.400 -0.147 0.000 2.269 98 D HA 0.045 4.685 4.640 0.000 0.000 0.208 98 D C 1.952 178.122 176.300 -0.217 0.000 0.963 98 D CA 0.620 54.471 54.000 -0.249 0.000 0.864 98 D CB -0.050 40.636 40.800 -0.189 0.000 0.936 98 D HN 0.315 nan 8.370 nan 0.000 0.505 99 V N 1.099 120.961 119.914 -0.087 0.000 2.453 99 V HA -0.158 3.962 4.120 0.000 0.000 0.247 99 V C 2.282 178.356 176.094 -0.034 0.000 1.048 99 V CA 0.802 63.091 62.300 -0.018 0.000 1.049 99 V CB -0.161 31.667 31.823 0.008 0.000 0.672 99 V HN 0.129 nan 8.190 nan 0.000 0.457 100 L N -0.361 120.820 121.223 -0.070 0.000 2.240 100 L HA 0.057 4.397 4.340 0.000 0.000 0.211 100 L C 2.023 178.826 176.870 -0.110 0.000 1.106 100 L CA 1.618 56.420 54.840 -0.062 0.000 0.793 100 L CB -0.384 41.641 42.059 -0.057 0.000 0.927 100 L HN 0.193 nan 8.230 nan 0.000 0.446 101 I N -1.675 118.766 120.570 -0.215 0.000 2.252 101 I HA -0.321 3.849 4.170 0.000 0.000 0.245 101 I C 1.980 177.908 176.117 -0.317 0.000 1.102 101 I CA 1.486 62.559 61.300 -0.378 0.000 1.385 101 I CB -0.269 37.376 38.000 -0.591 0.000 1.064 101 I HN 0.258 nan 8.210 nan 0.000 0.414 102 Y N -0.454 119.717 120.300 -0.215 0.000 2.337 102 Y HA -0.198 4.352 4.550 0.000 0.000 0.293 102 Y C 2.399 178.223 175.900 -0.126 0.000 1.123 102 Y CA 0.071 58.066 58.100 -0.176 0.000 1.201 102 Y CB 0.150 38.534 38.460 -0.127 0.000 1.011 102 Y HN 0.140 nan 8.280 nan 0.000 0.545 103 L N -0.348 120.911 121.223 0.060 0.000 2.083 103 L HA -0.157 4.183 4.340 0.000 0.000 0.209 103 L C 1.968 178.843 176.870 0.008 0.000 1.083 103 L CA 1.473 56.328 54.840 0.024 0.000 0.752 103 L CB -0.767 41.299 42.059 0.012 0.000 0.899 103 L HN -0.021 nan 8.230 nan 0.000 0.433 104 V N 0.020 119.928 119.914 -0.011 0.000 2.379 104 V HA -0.185 3.935 4.120 0.000 0.000 0.245 104 V C 2.786 178.892 176.094 0.021 0.000 1.044 104 V CA 1.428 63.728 62.300 -0.000 0.000 1.036 104 V CB -1.439 30.375 31.823 -0.014 0.000 0.664 104 V HN 0.573 nan 8.190 nan 0.000 0.453 105 A N -0.282 122.549 122.820 0.020 0.000 2.019 105 A HA -0.148 4.172 4.320 0.000 0.000 0.219 105 A C 2.121 179.696 177.584 -0.015 0.000 1.164 105 A CA 1.857 53.920 52.037 0.043 0.000 0.644 105 A CB -0.414 18.601 19.000 0.024 0.000 0.805 105 A HN 0.455 nan 8.150 nan 0.000 0.449 106 L N -0.495 120.719 121.223 -0.014 0.000 2.034 106 L HA 0.115 4.456 4.340 0.000 0.000 0.203 106 L C 2.692 179.552 176.870 -0.018 0.000 1.074 106 L CA 2.054 56.879 54.840 -0.026 0.000 0.748 106 L CB -0.987 41.059 42.059 -0.022 0.000 0.905 106 L HN 0.292 nan 8.230 nan 0.000 0.439 107 A N -0.021 122.796 122.820 -0.005 0.000 1.884 107 A HA -0.255 4.065 4.320 0.000 0.000 0.219 107 A C 2.463 180.038 177.584 -0.016 0.000 1.197 107 A CA 2.610 54.647 52.037 -0.001 0.000 0.637 107 A CB -1.479 17.528 19.000 0.011 0.000 0.827 107 A HN 0.639 nan 8.150 nan 0.000 0.450 108 A N -0.480 122.330 122.820 -0.015 0.000 1.859 108 A HA -0.230 4.090 4.320 0.000 0.000 0.217 108 A C 2.171 179.655 177.584 -0.167 0.000 1.198 108 A CA 2.473 54.483 52.037 -0.046 0.000 0.629 108 A CB -0.537 18.470 19.000 0.012 0.000 0.830 108 A HN 0.454 nan 8.150 nan 0.000 0.446 109 R N -0.205 120.225 120.500 -0.117 0.000 2.200 109 R HA -0.093 4.247 4.340 0.000 0.000 0.234 109 R C 1.332 177.508 176.300 -0.207 0.000 1.127 109 R CA 1.738 57.739 56.100 -0.165 0.000 0.989 109 R CB -1.399 28.879 30.300 -0.037 0.000 0.869 109 R HN 0.549 nan 8.270 nan 0.000 0.459 110 C N -0.658 118.571 119.300 -0.118 0.000 2.673 110 C HA 0.274 4.734 4.460 0.000 0.000 0.274 110 C C -0.054 174.967 174.990 0.051 0.000 1.276 110 C CA -0.185 58.822 59.018 -0.017 0.000 1.701 110 C CB -1.822 25.924 27.740 0.010 0.000 1.836 110 C HN 0.708 nan 8.230 nan 0.000 0.596 111 H N -1.012 118.079 119.070 0.034 0.000 2.713 111 H HA -0.133 4.423 4.556 0.000 0.000 0.311 111 H C -0.212 175.132 175.328 0.027 0.000 1.175 111 H CA 0.369 56.436 56.048 0.032 0.000 1.143 111 H CB -1.527 28.252 29.762 0.027 0.000 1.434 111 H HN 0.322 nan 8.280 nan 0.000 0.418 112 V N 0.796 120.759 119.914 0.081 0.000 2.370 112 V HA 0.057 4.177 4.120 0.000 0.000 0.279 112 V C 0.835 176.960 176.094 0.052 0.000 1.029 112 V CA -0.641 61.697 62.300 0.063 0.000 0.870 112 V CB 1.711 33.558 31.823 0.040 0.000 0.984 112 V HN 0.330 nan 8.190 nan 0.000 0.451 113 D N 4.032 124.463 120.400 0.051 0.000 2.598 113 D HA -0.004 4.636 4.640 0.000 0.000 0.231 113 D C 1.163 177.483 176.300 0.034 0.000 1.127 113 D CA -0.030 53.996 54.000 0.043 0.000 1.126 113 D CB 0.347 41.170 40.800 0.039 0.000 1.124 113 D HN 0.475 nan 8.370 nan 0.000 0.485 114 L N 4.349 125.591 121.223 0.032 0.000 2.064 114 L HA -0.169 4.171 4.340 0.000 0.000 0.216 114 L C -0.937 175.948 176.870 0.025 0.000 1.077 114 L CA 2.051 56.907 54.840 0.026 0.000 0.766 114 L CB -0.898 41.176 42.059 0.025 0.000 0.890 114 L HN 0.304 nan 8.230 nan 0.000 0.435 115 P HA -0.132 nan 4.420 nan 0.000 0.219 115 P C 1.450 178.763 177.300 0.021 0.000 1.150 115 P CA 1.075 64.190 63.100 0.025 0.000 0.814 115 P CB 0.032 31.748 31.700 0.028 0.000 0.787 116 Q N -0.928 118.885 119.800 0.021 0.000 2.123 116 Q HA 0.077 4.417 4.340 0.000 0.000 0.196 116 Q C 2.224 178.234 176.000 0.015 0.000 0.958 116 Q CA 1.280 57.093 55.803 0.018 0.000 0.841 116 Q CB -1.050 27.700 28.738 0.019 0.000 0.915 116 Q HN 0.097 nan 8.270 nan 0.000 0.455 117 A N 0.518 123.348 122.820 0.018 0.000 2.093 117 A HA -0.154 4.166 4.320 0.000 0.000 0.222 117 A C 2.293 179.884 177.584 0.011 0.000 1.162 117 A CA 1.504 53.550 52.037 0.016 0.000 0.655 117 A CB -0.521 18.490 19.000 0.018 0.000 0.805 117 A HN 0.191 nan 8.150 nan 0.000 0.461 118 V N 0.688 120.609 119.914 0.011 0.000 2.249 118 V HA -0.217 3.903 4.120 0.000 0.000 0.239 118 V C 2.497 178.594 176.094 0.003 0.000 1.038 118 V CA 1.733 64.037 62.300 0.007 0.000 1.005 118 V CB -0.806 31.023 31.823 0.010 0.000 0.646 118 V HN 0.771 nan 8.190 nan 0.000 0.455 119 I N 0.901 121.473 120.570 0.004 0.000 2.361 119 I HA -0.153 4.017 4.170 0.000 0.000 0.251 119 I C 2.111 178.229 176.117 0.001 0.000 1.133 119 I CA 2.194 63.494 61.300 0.001 0.000 1.413 119 I CB -0.590 37.411 38.000 0.002 0.000 1.073 119 I HN 0.439 nan 8.210 nan 0.000 0.424 120 S N 0.094 115.797 115.700 0.004 0.000 2.786 120 S HA 0.045 4.515 4.470 0.000 0.000 0.223 120 S C 1.454 176.056 174.600 0.003 0.000 0.956 120 S CA 0.001 58.203 58.200 0.004 0.000 0.961 120 S CB -0.308 62.896 63.200 0.007 0.000 0.784 120 S HN 0.661 nan 8.310 nan 0.000 0.519 121 K N 0.129 120.530 120.400 0.001 0.000 2.438 121 K HA 0.360 4.680 4.320 0.000 0.000 0.206 121 K C 1.045 177.643 176.600 -0.003 0.000 1.081 121 K CA 0.014 56.301 56.287 0.000 0.000 1.053 121 K CB 0.171 32.671 32.500 0.001 0.000 0.908 121 K HN 0.402 nan 8.250 nan 0.000 0.556 122 M N 1.291 120.889 119.600 -0.004 0.000 2.491 122 M HA 0.014 4.494 4.480 0.000 0.000 0.259 122 M C -0.089 176.208 176.300 -0.005 0.000 1.163 122 M CA 0.180 55.477 55.300 -0.006 0.000 1.109 122 M CB 0.402 32.997 32.600 -0.008 0.000 1.353 122 M HN 0.028 nan 8.290 nan 0.000 0.500 123 D N 1.959 122.357 120.400 -0.004 0.000 2.541 123 D HA 0.116 4.756 4.640 0.000 0.000 0.231 123 D C 0.052 176.351 176.300 -0.003 0.000 1.163 123 D CA 0.635 54.633 54.000 -0.003 0.000 1.077 123 D CB 0.152 40.951 40.800 -0.002 0.000 1.110 123 D HN 0.139 nan 8.370 nan 0.000 0.499 124 T N 0.498 115.049 114.554 -0.004 0.000 2.476 124 T HA 0.037 4.387 4.350 0.000 0.000 0.203 124 T C -0.739 173.958 174.700 -0.005 0.000 1.842 124 T CA -0.284 61.813 62.100 -0.004 0.000 0.930 124 T CB -0.461 68.405 68.868 -0.003 0.000 2.311 124 T HN 0.561 nan 8.240 nan 0.000 0.365 125 N N 0.000 118.697 118.700 -0.006 0.000 1.763 125 N HA 0.000 4.740 4.740 0.000 0.000 0.220 125 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 125 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 125 N HN 0.000 nan 8.380 nan 0.000 0.667