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 2wp2_1_B DATA FIRST_RESID 27 DATA SEQUENCE LTNQLQFLQR VVLKALWKHG FSWPFQQPVD AVKLKLPDYY TIIKTPMDLN DATA SEQUENCE TIKKRLENKY YEKASECIED FNTMFSNCYL YNKTGDDIVV MAQALEKLFM DATA SEQUENCE QKLSQMPQEE 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 27 L HA 0.000 nan 4.340 nan 0.000 0.249 27 L C 0.000 176.911 176.870 0.069 0.000 1.165 27 L CA 0.000 54.884 54.840 0.073 0.000 0.813 27 L CB 0.000 42.110 42.059 0.086 0.000 0.961 28 T N 0.128 114.724 114.554 0.069 0.000 2.785 28 T HA 0.021 4.369 4.350 -0.003 0.000 0.341 28 T C 1.099 175.841 174.700 0.069 0.000 1.093 28 T CA 0.279 62.414 62.100 0.059 0.000 1.103 28 T CB 0.389 69.289 68.868 0.053 0.000 1.011 28 T HN 0.685 nan 8.240 nan 0.000 0.549 29 N N 1.064 119.797 118.700 0.055 0.000 2.120 29 N HA -0.127 4.612 4.740 -0.003 0.000 0.188 29 N C 2.069 177.636 175.510 0.095 0.000 1.024 29 N CA 1.487 54.576 53.050 0.065 0.000 0.852 29 N CB -0.357 38.151 38.487 0.034 0.000 1.003 29 N HN 0.685 nan 8.380 nan 0.000 0.424 30 Q N 0.555 120.396 119.800 0.068 0.000 2.050 30 Q HA -0.022 4.316 4.340 -0.003 0.000 0.202 30 Q C 2.306 178.398 176.000 0.154 0.000 0.980 30 Q CA 0.835 56.689 55.803 0.085 0.000 0.840 30 Q CB -0.160 28.599 28.738 0.036 0.000 0.898 30 Q HN 0.350 nan 8.270 nan 0.000 0.424 31 L N 0.898 122.196 121.223 0.125 0.000 2.083 31 L HA -0.248 4.090 4.340 -0.003 0.000 0.209 31 L C 2.606 179.570 176.870 0.157 0.000 1.083 31 L CA 1.393 56.317 54.840 0.141 0.000 0.752 31 L CB -0.395 41.748 42.059 0.139 0.000 0.899 31 L HN 0.376 nan 8.230 nan 0.000 0.433 32 Q N -1.370 118.517 119.800 0.145 0.000 2.297 32 Q HA -0.208 4.130 4.340 -0.003 0.000 0.204 32 Q C 2.112 178.194 176.000 0.136 0.000 0.962 32 Q CA 1.265 57.143 55.803 0.125 0.000 0.879 32 Q CB -0.512 28.287 28.738 0.100 0.000 0.947 32 Q HN 0.418 nan 8.270 nan 0.000 0.462 33 F N 2.039 122.010 119.950 0.035 0.000 2.113 33 F HA -0.044 4.479 4.527 -0.008 0.000 0.297 33 F C 1.771 177.589 175.800 0.030 0.000 1.103 33 F CA 1.069 59.081 58.000 0.019 0.000 1.248 33 F CB -0.060 38.938 39.000 -0.004 0.000 0.999 33 F HN -0.051 nan 8.300 nan 0.000 0.475 34 L N 0.080 121.402 121.223 0.164 0.000 2.079 34 L HA -0.256 4.082 4.340 -0.003 0.000 0.210 34 L C 2.610 179.530 176.870 0.084 0.000 1.081 34 L CA 1.895 56.800 54.840 0.108 0.000 0.752 34 L CB -0.786 41.402 42.059 0.216 0.000 0.896 34 L HN 0.336 nan 8.230 nan 0.000 0.433 35 Q N 0.065 119.918 119.800 0.089 0.000 2.096 35 Q HA -0.131 4.207 4.340 -0.003 0.000 0.197 35 Q C 2.346 178.350 176.000 0.006 0.000 0.964 35 Q CA 1.004 56.860 55.803 0.089 0.000 0.838 35 Q CB 0.189 28.986 28.738 0.098 0.000 0.906 35 Q HN 0.417 nan 8.270 nan 0.000 0.444 36 R N -0.702 119.763 120.500 -0.058 0.000 2.119 36 R HA 0.010 4.348 4.340 -0.003 0.000 0.222 36 R C 2.034 178.226 176.300 -0.181 0.000 1.088 36 R CA 1.042 57.085 56.100 -0.095 0.000 0.984 36 R CB 0.381 30.638 30.300 -0.071 0.000 0.884 36 R HN 0.141 nan 8.270 nan 0.000 0.447 37 V N -0.779 118.907 119.914 -0.380 0.000 2.721 37 V HA -0.041 4.078 4.120 -0.003 0.000 0.236 37 V C 2.062 177.963 176.094 -0.322 0.000 1.116 37 V CA 0.544 62.559 62.300 -0.476 0.000 1.148 37 V CB 0.003 31.180 31.823 -1.077 0.000 0.886 37 V HN -0.040 nan 8.190 nan 0.000 0.490 38 V N 0.551 120.246 119.914 -0.366 0.000 2.216 38 V HA -0.243 3.875 4.120 -0.003 0.000 0.243 38 V C 2.437 178.548 176.094 0.028 0.000 1.044 38 V CA 2.338 64.533 62.300 -0.175 0.000 0.995 38 V CB -0.757 30.943 31.823 -0.205 0.000 0.633 38 V HN 0.506 nan 8.190 nan 0.000 0.446 39 L N 0.433 121.759 121.223 0.172 0.000 1.997 39 L HA -0.266 4.072 4.340 -0.003 0.000 0.216 39 L C 2.458 179.501 176.870 0.289 0.000 1.074 39 L CA 2.498 57.564 54.840 0.376 0.000 0.763 39 L CB -0.884 41.394 42.059 0.365 0.000 0.890 39 L HN 0.315 nan 8.230 nan 0.000 0.434 40 K N -1.008 119.481 120.400 0.149 0.000 2.044 40 K HA -0.224 4.094 4.320 -0.003 0.000 0.210 40 K C 2.006 178.716 176.600 0.184 0.000 1.049 40 K CA 1.661 58.027 56.287 0.132 0.000 0.927 40 K CB -0.372 32.145 32.500 0.029 0.000 0.713 40 K HN 0.520 nan 8.250 nan 0.000 0.443 41 A N 0.619 123.510 122.820 0.118 0.000 1.940 41 A HA -0.149 4.169 4.320 -0.003 0.000 0.219 41 A C 1.996 179.702 177.584 0.204 0.000 1.176 41 A CA 1.338 53.450 52.037 0.125 0.000 0.631 41 A CB -0.444 18.589 19.000 0.055 0.000 0.814 41 A HN 0.271 nan 8.150 nan 0.000 0.446 42 L N -1.929 119.435 121.223 0.236 0.000 2.156 42 L HA -0.080 4.259 4.340 -0.003 0.000 0.208 42 L C 2.305 179.356 176.870 0.303 0.000 1.095 42 L CA 1.048 56.041 54.840 0.255 0.000 0.770 42 L CB -0.613 41.617 42.059 0.286 0.000 0.914 42 L HN 0.732 nan 8.230 nan 0.000 0.439 43 W N 0.897 122.307 121.300 0.183 0.000 2.388 43 W HA -0.165 4.491 4.660 -0.006 0.000 0.294 43 W C 1.882 178.502 176.519 0.168 0.000 1.212 43 W CA 1.295 58.744 57.345 0.173 0.000 1.271 43 W CB 0.057 29.599 29.460 0.137 0.000 1.126 43 W HN 0.153 nan 8.180 nan 0.000 0.535 44 K N -0.786 119.858 120.400 0.408 0.000 2.459 44 K HA -0.086 4.232 4.320 -0.003 0.000 0.193 44 K C 0.884 177.596 176.600 0.188 0.000 1.030 44 K CA 0.028 56.486 56.287 0.285 0.000 1.026 44 K CB -0.304 32.323 32.500 0.211 0.000 0.809 44 K HN -0.087 nan 8.250 nan 0.000 0.504 45 H N 0.011 119.147 119.070 0.111 0.000 2.815 45 H HA -0.007 4.548 4.556 -0.002 0.000 0.350 45 H C 1.114 176.475 175.328 0.056 0.000 1.080 45 H CA 0.671 56.752 56.048 0.054 0.000 1.433 45 H CB 1.313 31.110 29.762 0.059 0.000 1.432 45 H HN 0.212 nan 8.280 nan 0.000 0.592 46 G N 4.052 112.650 108.800 -0.336 0.000 2.462 46 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.220 46 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.220 46 G C 0.757 175.849 174.900 0.321 0.000 1.121 46 G CA 0.192 45.240 45.100 -0.086 0.000 0.758 46 G HN 0.509 nan 8.290 nan 0.000 0.559 47 F N 1.273 121.508 119.950 0.474 0.000 2.664 47 F HA 0.204 4.729 4.527 -0.004 0.000 0.301 47 F C 2.300 178.227 175.800 0.212 0.000 1.126 47 F CA -0.404 57.794 58.000 0.331 0.000 1.373 47 F CB 0.037 39.232 39.000 0.326 0.000 1.042 47 F HN 0.214 nan 8.300 nan 0.000 0.535 48 S N -0.294 115.643 115.700 0.395 0.000 2.524 48 S HA -0.083 4.385 4.470 -0.003 0.000 0.216 48 S C 1.892 176.540 174.600 0.081 0.000 0.987 48 S CA -0.180 58.169 58.200 0.248 0.000 0.909 48 S CB -0.896 62.370 63.200 0.108 0.000 0.781 48 S HN 0.581 nan 8.310 nan 0.000 0.521 49 W N 2.199 123.521 121.300 0.037 0.000 2.364 49 W HA 0.085 4.744 4.660 -0.002 0.000 0.281 49 W C -1.927 174.502 176.519 -0.151 0.000 1.219 49 W CA 0.888 58.182 57.345 -0.086 0.000 1.220 49 W CB -2.342 27.091 29.460 -0.045 0.000 1.127 49 W HN 0.340 nan 8.180 nan 0.000 0.556 50 P HA 0.003 nan 4.420 nan 0.000 0.241 50 P C 0.570 177.316 177.300 -0.923 0.000 1.191 50 P CA 1.078 63.566 63.100 -1.019 0.000 0.771 50 P CB -0.518 30.269 31.700 -1.521 0.000 0.929 51 F N -1.748 118.037 119.950 -0.276 0.000 2.706 51 F HA 0.265 4.791 4.527 -0.003 0.000 0.313 51 F C 1.858 177.521 175.800 -0.229 0.000 1.096 51 F CA -0.031 57.835 58.000 -0.223 0.000 1.219 51 F CB -0.363 38.523 39.000 -0.191 0.000 1.051 51 F HN -0.198 nan 8.300 nan 0.000 0.568 52 Q N 0.914 120.619 119.800 -0.158 0.000 2.515 52 Q HA -0.029 4.309 4.340 -0.003 0.000 0.212 52 Q C 0.398 176.348 176.000 -0.082 0.000 0.970 52 Q CA 0.523 56.138 55.803 -0.313 0.000 0.941 52 Q CB 0.197 28.636 28.738 -0.498 0.000 0.998 52 Q HN 0.372 nan 8.270 nan 0.000 0.518 53 Q N -1.268 118.499 119.800 -0.055 0.000 2.534 53 Q HA 0.449 4.788 4.340 -0.003 0.000 0.290 53 Q C -3.106 172.864 176.000 -0.050 0.000 0.991 53 Q CA -2.648 53.146 55.803 -0.016 0.000 0.783 53 Q CB 0.600 29.337 28.738 -0.002 0.000 1.470 53 Q HN -0.255 nan 8.270 nan 0.000 0.406 54 P HA 0.105 nan 4.420 nan 0.000 0.269 54 P C -0.347 176.891 177.300 -0.103 0.000 1.215 54 P CA -0.309 62.766 63.100 -0.042 0.000 0.780 54 P CB 0.481 32.179 31.700 -0.003 0.000 0.898 55 V N 2.932 122.739 119.914 -0.178 0.000 2.572 55 V HA 0.011 4.129 4.120 -0.003 0.000 0.291 55 V C 0.693 176.615 176.094 -0.287 0.000 1.039 55 V CA 0.603 62.684 62.300 -0.365 0.000 1.055 55 V CB 0.284 31.643 31.823 -0.772 0.000 0.969 55 V HN 0.553 nan 8.190 nan 0.000 0.482 56 D N 4.048 124.300 120.400 -0.246 0.000 2.443 56 D HA 0.403 5.041 4.640 -0.003 0.000 0.221 56 D C 0.777 176.961 176.300 -0.194 0.000 1.097 56 D CA -0.079 53.839 54.000 -0.135 0.000 0.865 56 D CB 1.848 42.603 40.800 -0.075 0.000 1.034 56 D HN 0.585 nan 8.370 nan 0.000 0.511 57 A N 3.432 126.138 122.820 -0.189 0.000 2.019 57 A HA -0.091 4.228 4.320 -0.003 0.000 0.219 57 A C 2.037 179.583 177.584 -0.062 0.000 1.164 57 A CA 0.931 52.848 52.037 -0.200 0.000 0.644 57 A CB -0.015 18.888 19.000 -0.161 0.000 0.805 57 A HN 0.490 nan 8.150 nan 0.000 0.449 58 V N 1.244 121.153 119.914 -0.009 0.000 2.239 58 V HA -0.259 3.859 4.120 -0.003 0.000 0.242 58 V C 2.556 178.640 176.094 -0.016 0.000 1.038 58 V CA 2.226 64.528 62.300 0.004 0.000 1.002 58 V CB -0.716 31.118 31.823 0.018 0.000 0.641 58 V HN 0.823 nan 8.190 nan 0.000 0.449 59 K N 0.595 120.979 120.400 -0.026 0.000 2.280 59 K HA -0.099 4.219 4.320 -0.003 0.000 0.202 59 K C 1.739 178.317 176.600 -0.037 0.000 1.047 59 K CA 1.655 57.926 56.287 -0.027 0.000 0.942 59 K CB -0.349 32.135 32.500 -0.026 0.000 0.739 59 K HN 0.406 nan 8.250 nan 0.000 0.457 60 L N 0.748 121.932 121.223 -0.064 0.000 2.607 60 L HA 0.164 4.503 4.340 -0.003 0.000 0.228 60 L C -0.079 176.764 176.870 -0.045 0.000 1.123 60 L CA -0.141 54.656 54.840 -0.072 0.000 0.890 60 L CB -0.198 41.775 42.059 -0.143 0.000 1.103 60 L HN 0.160 nan 8.230 nan 0.000 0.468 61 K N 1.107 121.490 120.400 -0.030 0.000 3.150 61 K HA -0.168 4.150 4.320 -0.003 0.000 0.267 61 K C -0.416 176.193 176.600 0.015 0.000 1.028 61 K CA 0.435 56.721 56.287 -0.002 0.000 0.753 61 K CB -1.778 30.726 32.500 0.007 0.000 1.288 61 K HN 0.317 nan 8.250 nan 0.000 0.473 62 L N 0.789 122.009 121.223 -0.006 0.000 2.504 62 L HA 0.183 4.521 4.340 -0.003 0.000 0.249 62 L C -0.880 176.027 176.870 0.061 0.000 1.120 62 L CA -1.690 53.176 54.840 0.044 0.000 0.997 62 L CB 0.400 42.423 42.059 -0.060 0.000 1.349 62 L HN -0.027 nan 8.230 nan 0.000 0.439 63 P HA -0.183 nan 4.420 nan 0.000 0.221 63 P C 0.471 177.836 177.300 0.109 0.000 1.145 63 P CA 1.242 64.394 63.100 0.087 0.000 0.795 63 P CB 0.228 31.970 31.700 0.070 0.000 0.775 64 D N -2.464 118.021 120.400 0.141 0.000 2.363 64 D HA -0.092 4.546 4.640 -0.003 0.000 0.214 64 D C 1.755 178.147 176.300 0.153 0.000 1.093 64 D CA -0.499 53.588 54.000 0.146 0.000 0.837 64 D CB -1.131 39.753 40.800 0.140 0.000 0.948 64 D HN 0.097 nan 8.370 nan 0.000 0.507 65 Y N 1.078 121.331 120.300 -0.078 0.000 2.097 65 Y HA -0.274 4.274 4.550 -0.004 0.000 0.282 65 Y C 1.306 176.984 175.900 -0.371 0.000 1.152 65 Y CA 1.808 59.668 58.100 -0.400 0.000 1.136 65 Y CB -0.328 37.628 38.460 -0.839 0.000 0.975 65 Y HN -0.110 nan 8.280 nan 0.000 0.498 66 Y N -0.917 119.387 120.300 0.006 0.000 2.509 66 Y HA -0.100 4.447 4.550 -0.004 0.000 0.293 66 Y C 2.504 178.365 175.900 -0.066 0.000 1.133 66 Y CA 1.356 59.426 58.100 -0.051 0.000 1.283 66 Y CB -0.918 37.563 38.460 0.035 0.000 1.001 66 Y HN 0.062 nan 8.280 nan 0.000 0.555 67 T N -0.171 114.422 114.554 0.064 0.000 2.942 67 T HA -0.045 4.304 4.350 -0.003 0.000 0.265 67 T C 1.935 176.633 174.700 -0.004 0.000 1.062 67 T CA 1.198 63.324 62.100 0.044 0.000 1.139 67 T CB -0.165 68.734 68.868 0.051 0.000 0.883 67 T HN 0.262 nan 8.240 nan 0.000 0.468 68 I N 0.220 120.760 120.570 -0.050 0.000 2.585 68 I HA 0.089 4.258 4.170 -0.003 0.000 0.254 68 I C 0.045 176.083 176.117 -0.131 0.000 1.129 68 I CA 0.526 61.790 61.300 -0.059 0.000 1.455 68 I CB 0.299 38.312 38.000 0.021 0.000 1.111 68 I HN 0.108 nan 8.210 nan 0.000 0.433 69 I N 2.185 122.580 120.570 -0.293 0.000 2.328 69 I HA 0.081 4.249 4.170 -0.003 0.000 0.287 69 I C 1.165 177.217 176.117 -0.108 0.000 1.012 69 I CA -0.125 61.002 61.300 -0.288 0.000 1.195 69 I CB 1.180 38.785 38.000 -0.659 0.000 1.350 69 I HN 0.219 nan 8.210 nan 0.000 0.464 70 K N 3.519 123.894 120.400 -0.040 0.000 2.243 70 K HA 0.026 4.345 4.320 -0.003 0.000 0.201 70 K C 0.487 177.103 176.600 0.026 0.000 1.051 70 K CA 0.593 56.885 56.287 0.009 0.000 0.970 70 K CB 0.082 32.586 32.500 0.006 0.000 0.755 70 K HN 0.560 nan 8.250 nan 0.000 0.465 71 T N -0.046 114.517 114.554 0.015 0.000 3.009 71 T HA 0.452 4.801 4.350 -0.003 0.000 0.346 71 T C -2.960 171.758 174.700 0.030 0.000 1.092 71 T CA -2.354 59.760 62.100 0.024 0.000 1.080 71 T CB 1.527 70.404 68.868 0.014 0.000 1.037 71 T HN -0.146 nan 8.240 nan 0.000 0.487 72 P HA 0.588 nan 4.420 nan 0.000 0.275 72 P C -0.688 176.631 177.300 0.033 0.000 1.228 72 P CA -0.674 62.493 63.100 0.113 0.000 0.786 72 P CB 0.576 32.420 31.700 0.240 0.000 0.927 73 M N 2.580 122.182 119.600 0.003 0.000 2.465 73 M HA 0.419 4.897 4.480 -0.003 0.000 0.284 73 M C -2.115 174.139 176.300 -0.077 0.000 1.212 73 M CA -0.451 54.810 55.300 -0.064 0.000 0.910 73 M CB 1.972 34.502 32.600 -0.117 0.000 1.725 73 M HN 0.449 nan 8.290 nan 0.000 0.477 74 D N 3.109 123.450 120.400 -0.098 0.000 2.615 74 D HA 0.295 4.933 4.640 -0.003 0.000 0.267 74 D C -0.083 176.160 176.300 -0.094 0.000 1.236 74 D CA -0.562 53.396 54.000 -0.070 0.000 0.839 74 D CB 0.795 41.580 40.800 -0.025 0.000 1.380 74 D HN 0.685 nan 8.370 nan 0.000 0.433 75 L N -0.044 121.160 121.223 -0.032 0.000 2.131 75 L HA -0.145 4.193 4.340 -0.003 0.000 0.210 75 L C 2.176 179.186 176.870 0.233 0.000 1.092 75 L CA 1.282 56.159 54.840 0.062 0.000 0.759 75 L CB -0.657 41.489 42.059 0.146 0.000 0.903 75 L HN 0.447 nan 8.230 nan 0.000 0.435 76 N N -0.476 118.372 118.700 0.246 0.000 2.216 76 N HA -0.139 4.599 4.740 -0.003 0.000 0.183 76 N C 1.716 177.277 175.510 0.085 0.000 1.017 76 N CA 1.514 54.732 53.050 0.280 0.000 0.861 76 N CB 0.059 38.698 38.487 0.254 0.000 0.986 76 N HN 0.068 nan 8.380 nan 0.000 0.428 77 T N 0.385 114.943 114.554 0.006 0.000 2.788 77 T HA -0.003 4.346 4.350 -0.003 0.000 0.268 77 T C 1.816 176.453 174.700 -0.104 0.000 1.044 77 T CA 0.889 62.945 62.100 -0.074 0.000 1.139 77 T CB -0.140 68.667 68.868 -0.101 0.000 0.867 77 T HN 0.229 nan 8.240 nan 0.000 0.454 78 I N 0.691 121.209 120.570 -0.087 0.000 2.353 78 I HA -0.106 4.063 4.170 -0.003 0.000 0.248 78 I C 2.561 178.696 176.117 0.031 0.000 1.119 78 I CA 1.054 62.318 61.300 -0.061 0.000 1.417 78 I CB -0.292 37.520 38.000 -0.313 0.000 1.078 78 I HN 0.181 nan 8.210 nan 0.000 0.421 79 K N 1.763 122.188 120.400 0.041 0.000 2.009 79 K HA -0.217 4.102 4.320 -0.003 0.000 0.210 79 K C 2.100 178.701 176.600 0.002 0.000 1.049 79 K CA 1.644 57.957 56.287 0.043 0.000 0.929 79 K CB 0.026 32.540 32.500 0.024 0.000 0.714 79 K HN 0.183 nan 8.250 nan 0.000 0.440 80 K N 0.089 120.471 120.400 -0.031 0.000 2.097 80 K HA -0.100 4.218 4.320 -0.003 0.000 0.205 80 K C 2.263 178.809 176.600 -0.091 0.000 1.050 80 K CA 1.214 57.465 56.287 -0.060 0.000 0.938 80 K CB -0.063 32.392 32.500 -0.076 0.000 0.718 80 K HN 0.167 nan 8.250 nan 0.000 0.442 81 R N 0.671 121.075 120.500 -0.160 0.000 2.148 81 R HA -0.038 4.300 4.340 -0.003 0.000 0.227 81 R C 2.240 178.486 176.300 -0.089 0.000 1.103 81 R CA 0.843 56.764 56.100 -0.299 0.000 0.983 81 R CB -0.190 29.694 30.300 -0.693 0.000 0.874 81 R HN 0.165 nan 8.270 nan 0.000 0.451 82 L N 0.325 121.607 121.223 0.098 0.000 2.095 82 L HA -0.111 4.227 4.340 -0.003 0.000 0.204 82 L C 2.118 179.050 176.870 0.104 0.000 1.080 82 L CA 1.275 56.238 54.840 0.205 0.000 0.759 82 L CB -0.239 41.955 42.059 0.226 0.000 0.914 82 L HN 0.177 nan 8.230 nan 0.000 0.439 83 E N 0.299 120.528 120.200 0.048 0.000 2.077 83 E HA -0.195 4.153 4.350 -0.003 0.000 0.193 83 E C 1.019 177.632 176.600 0.021 0.000 0.989 83 E CA 1.283 57.697 56.400 0.022 0.000 0.800 83 E CB -0.176 29.520 29.700 -0.007 0.000 0.746 83 E HN 0.453 nan 8.360 nan 0.000 0.452 84 N N 0.760 119.468 118.700 0.013 0.000 2.362 84 N HA 0.038 4.776 4.740 -0.003 0.000 0.211 84 N C -0.838 174.697 175.510 0.041 0.000 1.170 84 N CA 0.132 53.193 53.050 0.018 0.000 0.828 84 N CB 0.170 38.659 38.487 0.004 0.000 1.034 84 N HN 0.041 nan 8.380 nan 0.000 0.475 85 K N -0.764 119.670 120.400 0.056 0.000 3.078 85 K HA -0.300 4.019 4.320 -0.003 0.000 0.261 85 K C 0.048 176.678 176.600 0.050 0.000 0.947 85 K CA 0.348 56.676 56.287 0.067 0.000 0.702 85 K CB -1.692 30.836 32.500 0.046 0.000 1.318 85 K HN 0.461 nan 8.250 nan 0.000 0.473 86 Y N 0.031 120.248 120.300 -0.138 0.000 2.314 86 Y HA -0.083 4.504 4.550 0.062 0.000 0.293 86 Y C 0.498 176.270 175.900 -0.214 0.000 1.129 86 Y CA 0.866 58.823 58.100 -0.238 0.000 1.201 86 Y CB 0.323 38.531 38.460 -0.420 0.000 0.999 86 Y HN 0.158 nan 8.280 nan 0.000 0.541 87 Y N 1.391 121.747 120.300 0.093 0.000 2.299 87 Y HA 0.206 4.729 4.550 -0.045 0.000 0.326 87 Y C 1.257 177.144 175.900 -0.022 0.000 1.164 87 Y CA -0.608 57.502 58.100 0.016 0.000 1.234 87 Y CB 0.946 39.482 38.460 0.127 0.000 1.219 87 Y HN 0.086 nan 8.280 nan 0.000 0.497 88 E N 1.364 121.639 120.200 0.126 0.000 2.364 88 E HA 0.067 4.415 4.350 -0.003 0.000 0.196 88 E C -0.384 176.265 176.600 0.081 0.000 0.990 88 E CA 0.265 56.703 56.400 0.063 0.000 0.886 88 E CB 0.485 30.191 29.700 0.010 0.000 0.866 88 E HN 0.565 nan 8.360 nan 0.000 0.493 89 K N -1.678 118.784 120.400 0.103 0.000 2.562 89 K HA 0.598 4.917 4.320 -0.003 0.000 0.267 89 K C 0.226 176.854 176.600 0.046 0.000 0.938 89 K CA -0.231 56.098 56.287 0.069 0.000 0.840 89 K CB 1.293 33.821 32.500 0.047 0.000 1.390 89 K HN -0.139 nan 8.250 nan 0.000 0.428 90 A N 1.633 124.475 122.820 0.036 0.000 1.940 90 A HA -0.292 4.026 4.320 -0.003 0.000 0.221 90 A C 2.167 179.752 177.584 0.002 0.000 1.190 90 A CA 2.879 54.928 52.037 0.019 0.000 0.647 90 A CB -1.406 17.619 19.000 0.043 0.000 0.821 90 A HN 0.979 nan 8.150 nan 0.000 0.457 91 S N -0.031 115.683 115.700 0.024 0.000 2.374 91 S HA -0.283 4.185 4.470 -0.003 0.000 0.227 91 S C 1.648 176.263 174.600 0.024 0.000 1.037 91 S CA 1.707 59.930 58.200 0.038 0.000 1.024 91 S CB -0.642 62.583 63.200 0.042 0.000 0.861 91 S HN 0.705 nan 8.310 nan 0.000 0.456 92 E N 0.139 120.344 120.200 0.009 0.000 2.110 92 E HA -0.113 4.236 4.350 -0.003 0.000 0.193 92 E C 2.419 178.931 176.600 -0.147 0.000 0.988 92 E CA 1.176 57.602 56.400 0.044 0.000 0.804 92 E CB -0.417 29.413 29.700 0.217 0.000 0.745 92 E HN 0.699 nan 8.360 nan 0.000 0.458 93 C N 0.432 119.411 119.300 -0.535 0.000 2.466 93 C HA -0.025 4.434 4.460 -0.003 0.000 0.278 93 C C 2.488 177.451 174.990 -0.045 0.000 1.288 93 C CA 0.244 58.795 59.018 -0.778 0.000 1.722 93 C CB -0.813 26.452 27.740 -0.791 0.000 2.017 93 C HN 0.363 nan 8.230 nan 0.000 0.488 94 I N 0.817 121.453 120.570 0.110 0.000 2.226 94 I HA -0.142 4.026 4.170 -0.003 0.000 0.245 94 I C 2.614 178.853 176.117 0.203 0.000 1.100 94 I CA 1.375 62.862 61.300 0.312 0.000 1.374 94 I CB -0.613 37.543 38.000 0.261 0.000 1.057 94 I HN 0.349 nan 8.210 nan 0.000 0.413 95 E N 0.846 121.108 120.200 0.103 0.000 2.085 95 E HA -0.232 4.117 4.350 -0.003 0.000 0.194 95 E C 1.766 178.378 176.600 0.020 0.000 0.994 95 E CA 1.343 57.786 56.400 0.072 0.000 0.801 95 E CB -0.371 29.371 29.700 0.069 0.000 0.743 95 E HN 0.454 nan 8.360 nan 0.000 0.453 96 D N -0.232 120.164 120.400 -0.007 0.000 2.117 96 D HA -0.127 4.512 4.640 -0.003 0.000 0.197 96 D C 1.861 178.005 176.300 -0.260 0.000 0.987 96 D CA 0.638 54.578 54.000 -0.100 0.000 0.829 96 D CB -0.426 40.329 40.800 -0.075 0.000 0.961 96 D HN 0.123 nan 8.370 nan 0.000 0.460 97 F N 1.345 121.115 119.950 -0.300 0.000 2.126 97 F HA -0.144 4.379 4.527 -0.008 0.000 0.299 97 F C 2.309 177.594 175.800 -0.858 0.000 1.096 97 F CA 0.985 58.592 58.000 -0.656 0.000 1.255 97 F CB -0.391 38.139 39.000 -0.784 0.000 0.997 97 F HN -0.013 nan 8.300 nan 0.000 0.479 98 N N -0.590 117.991 118.700 -0.199 0.000 2.244 98 N HA -0.123 4.616 4.740 -0.003 0.000 0.183 98 N C 1.798 177.254 175.510 -0.090 0.000 1.016 98 N CA 1.717 54.751 53.050 -0.027 0.000 0.866 98 N CB -0.481 38.065 38.487 0.098 0.000 0.980 98 N HN 0.249 nan 8.380 nan 0.000 0.430 99 T N 1.537 116.011 114.554 -0.133 0.000 2.821 99 T HA -0.056 4.292 4.350 -0.003 0.000 0.267 99 T C 1.923 176.516 174.700 -0.178 0.000 1.046 99 T CA 0.643 62.681 62.100 -0.104 0.000 1.139 99 T CB 0.005 68.829 68.868 -0.073 0.000 0.871 99 T HN 0.235 nan 8.240 nan 0.000 0.454 100 M N 0.122 119.519 119.600 -0.339 0.000 2.117 100 M HA -0.099 4.379 4.480 -0.003 0.000 0.262 100 M C 1.532 177.595 176.300 -0.395 0.000 1.065 100 M CA 1.846 56.916 55.300 -0.384 0.000 1.114 100 M CB -0.216 32.040 32.600 -0.573 0.000 1.361 100 M HN 0.201 nan 8.290 nan 0.000 0.408 101 F N -0.083 119.680 119.950 -0.312 0.000 2.084 101 F HA -0.091 4.435 4.527 -0.001 0.000 0.296 101 F C 2.724 178.091 175.800 -0.723 0.000 1.111 101 F CA 1.310 58.961 58.000 -0.582 0.000 1.224 101 F CB -1.472 37.251 39.000 -0.462 0.000 0.991 101 F HN 0.137 nan 8.300 nan 0.000 0.471 102 S N 0.407 116.028 115.700 -0.133 0.000 2.374 102 S HA -0.216 4.253 4.470 -0.003 0.000 0.227 102 S C 1.877 176.466 174.600 -0.019 0.000 1.037 102 S CA 1.542 59.742 58.200 0.001 0.000 1.024 102 S CB -0.506 62.734 63.200 0.067 0.000 0.861 102 S HN 0.349 nan 8.310 nan 0.000 0.456 103 N N 0.647 119.317 118.700 -0.050 0.000 2.149 103 N HA -0.092 4.646 4.740 -0.003 0.000 0.188 103 N C 1.850 177.396 175.510 0.059 0.000 1.019 103 N CA 0.973 54.021 53.050 -0.004 0.000 0.857 103 N CB -0.942 37.541 38.487 -0.007 0.000 0.997 103 N HN 0.458 nan 8.380 nan 0.000 0.426 104 C N 0.265 119.561 119.300 -0.006 0.000 2.457 104 C HA -0.044 4.414 4.460 -0.003 0.000 0.278 104 C C 2.275 177.361 174.990 0.160 0.000 1.309 104 C CA 0.253 59.317 59.018 0.078 0.000 1.735 104 C CB -1.261 26.514 27.740 0.057 0.000 1.992 104 C HN 0.361 nan 8.230 nan 0.000 0.493 105 Y N 0.434 120.816 120.300 0.137 0.000 2.263 105 Y HA 0.031 4.580 4.550 -0.002 0.000 0.292 105 Y C 2.205 178.146 175.900 0.068 0.000 1.130 105 Y CA 0.987 59.141 58.100 0.089 0.000 1.179 105 Y CB -1.300 37.201 38.460 0.069 0.000 0.998 105 Y HN 0.268 nan 8.280 nan 0.000 0.532 106 L N -0.982 120.373 121.223 0.220 0.000 2.027 106 L HA -0.192 4.146 4.340 -0.003 0.000 0.206 106 L C 2.229 179.160 176.870 0.102 0.000 1.074 106 L CA 1.768 56.685 54.840 0.129 0.000 0.745 106 L CB -1.145 40.966 42.059 0.086 0.000 0.898 106 L HN 0.244 nan 8.230 nan 0.000 0.433 107 Y N 0.365 120.679 120.300 0.025 0.000 2.184 107 Y HA -0.022 4.526 4.550 -0.003 0.000 0.290 107 Y C 1.337 177.266 175.900 0.049 0.000 1.129 107 Y CA 0.966 59.076 58.100 0.017 0.000 1.144 107 Y CB 0.005 38.488 38.460 0.037 0.000 0.995 107 Y HN 0.278 nan 8.280 nan 0.000 0.513 108 N N 1.235 120.029 118.700 0.157 0.000 2.463 108 N HA 0.153 4.891 4.740 -0.003 0.000 0.270 108 N C -0.937 174.587 175.510 0.022 0.000 1.205 108 N CA -0.315 52.777 53.050 0.071 0.000 0.974 108 N CB 0.875 39.467 38.487 0.175 0.000 1.197 108 N HN 0.163 nan 8.380 nan 0.000 0.504 109 K N 0.398 120.796 120.400 -0.004 0.000 2.098 109 K HA 0.266 4.585 4.320 -0.003 0.000 0.261 109 K C -0.139 176.469 176.600 0.013 0.000 0.987 109 K CA -0.505 55.776 56.287 -0.010 0.000 0.916 109 K CB 0.684 33.166 32.500 -0.031 0.000 1.039 109 K HN 0.370 nan 8.250 nan 0.000 0.455 110 T N 1.078 115.631 114.554 -0.001 0.000 2.934 110 T HA 0.158 4.506 4.350 -0.003 0.000 0.306 110 T C 1.294 175.989 174.700 -0.008 0.000 1.042 110 T CA 1.061 63.156 62.100 -0.010 0.000 1.145 110 T CB 0.501 69.351 68.868 -0.030 0.000 0.982 110 T HN 0.917 nan 8.240 nan 0.000 0.544 111 G N 3.011 111.808 108.800 -0.006 0.000 2.279 111 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.223 111 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.223 111 G C -0.055 174.842 174.900 -0.004 0.000 1.015 111 G CA -0.226 44.870 45.100 -0.007 0.000 0.621 111 G HN 0.687 nan 8.290 nan 0.000 0.506 112 D N 1.414 121.816 120.400 0.004 0.000 2.449 112 D HA 0.331 4.969 4.640 -0.003 0.000 0.236 112 D C 1.279 177.572 176.300 -0.012 0.000 1.149 112 D CA -0.007 53.994 54.000 0.002 0.000 0.878 112 D CB 0.478 41.289 40.800 0.017 0.000 1.198 112 D HN 0.144 nan 8.370 nan 0.000 0.446 113 D N 0.808 121.187 120.400 -0.034 0.000 2.104 113 D HA -0.159 4.479 4.640 -0.003 0.000 0.194 113 D C 1.936 178.173 176.300 -0.106 0.000 0.994 113 D CA 0.578 54.530 54.000 -0.080 0.000 0.830 113 D CB -0.130 40.621 40.800 -0.081 0.000 0.959 113 D HN 0.348 nan 8.370 nan 0.000 0.452 114 I N 0.344 120.866 120.570 -0.080 0.000 2.335 114 I HA -0.236 3.933 4.170 -0.003 0.000 0.251 114 I C 2.027 178.191 176.117 0.079 0.000 1.129 114 I CA 0.959 62.217 61.300 -0.071 0.000 1.402 114 I CB 0.057 37.999 38.000 -0.096 0.000 1.069 114 I HN -0.158 nan 8.210 nan 0.000 0.424 115 V N -0.561 119.409 119.914 0.093 0.000 2.379 115 V HA -0.217 3.901 4.120 -0.003 0.000 0.245 115 V C 2.456 178.629 176.094 0.131 0.000 1.044 115 V CA 1.632 64.043 62.300 0.186 0.000 1.036 115 V CB -0.460 31.456 31.823 0.154 0.000 0.664 115 V HN 0.297 nan 8.190 nan 0.000 0.453 116 V N -0.327 119.601 119.914 0.023 0.000 2.407 116 V HA -0.333 3.785 4.120 -0.003 0.000 0.248 116 V C 2.339 178.410 176.094 -0.039 0.000 1.055 116 V CA 2.325 64.614 62.300 -0.018 0.000 1.049 116 V CB -0.586 31.193 31.823 -0.072 0.000 0.662 116 V HN 0.473 nan 8.190 nan 0.000 0.455 117 M N -0.248 119.282 119.600 -0.117 0.000 2.132 117 M HA -0.103 4.376 4.480 -0.003 0.000 0.263 117 M C 2.369 178.721 176.300 0.087 0.000 1.065 117 M CA 2.074 57.315 55.300 -0.099 0.000 1.122 117 M CB -0.551 31.964 32.600 -0.141 0.000 1.365 117 M HN 0.366 nan 8.290 nan 0.000 0.411 118 A N -0.179 122.716 122.820 0.125 0.000 1.930 118 A HA -0.188 4.131 4.320 -0.003 0.000 0.217 118 A C 1.998 179.561 177.584 -0.034 0.000 1.175 118 A CA 1.450 53.471 52.037 -0.027 0.000 0.627 118 A CB -0.631 18.416 19.000 0.078 0.000 0.815 118 A HN 0.541 nan 8.150 nan 0.000 0.443 119 Q N -0.786 119.073 119.800 0.098 0.000 2.119 119 Q HA -0.062 4.276 4.340 -0.003 0.000 0.201 119 Q C 2.371 178.341 176.000 -0.050 0.000 0.972 119 Q CA 1.242 57.062 55.803 0.030 0.000 0.847 119 Q CB -0.313 28.439 28.738 0.024 0.000 0.903 119 Q HN 0.701 nan 8.270 nan 0.000 0.433 120 A N 0.544 123.372 122.820 0.012 0.000 1.897 120 A HA -0.115 4.203 4.320 -0.003 0.000 0.215 120 A C 2.003 179.498 177.584 -0.149 0.000 1.181 120 A CA 0.844 52.899 52.037 0.031 0.000 0.620 120 A CB -0.543 18.628 19.000 0.285 0.000 0.821 120 A HN 0.274 nan 8.150 nan 0.000 0.443 121 L N -0.731 120.358 121.223 -0.223 0.000 2.046 121 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 121 L C 2.674 179.382 176.870 -0.270 0.000 1.077 121 L CA 1.915 56.586 54.840 -0.281 0.000 0.747 121 L CB -0.490 41.451 42.059 -0.196 0.000 0.896 121 L HN 0.623 nan 8.230 nan 0.000 0.432 122 E N 0.636 120.483 120.200 -0.588 0.000 2.110 122 E HA -0.285 4.064 4.350 -0.003 0.000 0.193 122 E C 2.225 178.682 176.600 -0.238 0.000 0.988 122 E CA 1.266 57.176 56.400 -0.816 0.000 0.804 122 E CB 0.087 29.120 29.700 -1.112 0.000 0.745 122 E HN 0.288 nan 8.360 nan 0.000 0.458 123 K N 0.241 120.539 120.400 -0.169 0.000 2.032 123 K HA -0.200 4.119 4.320 -0.003 0.000 0.209 123 K C 2.287 178.862 176.600 -0.042 0.000 1.048 123 K CA 1.370 57.612 56.287 -0.075 0.000 0.927 123 K CB -0.222 32.250 32.500 -0.047 0.000 0.712 123 K HN 0.175 nan 8.250 nan 0.000 0.441 124 L N 0.882 122.080 121.223 -0.043 0.000 2.046 124 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 124 L C 2.050 178.920 176.870 -0.001 0.000 1.077 124 L CA 1.621 56.455 54.840 -0.011 0.000 0.747 124 L CB -0.794 41.260 42.059 -0.009 0.000 0.896 124 L HN 0.260 nan 8.230 nan 0.000 0.432 125 F N -0.011 119.864 119.950 -0.125 0.000 2.065 125 F HA -0.301 4.221 4.527 -0.009 0.000 0.298 125 F C 2.265 178.006 175.800 -0.098 0.000 1.112 125 F CA 2.326 60.249 58.000 -0.128 0.000 1.212 125 F CB -0.303 38.641 39.000 -0.094 0.000 0.975 125 F HN 0.102 nan 8.300 nan 0.000 0.476 126 M N -0.223 119.321 119.600 -0.094 0.000 2.159 126 M HA -0.241 4.237 4.480 -0.003 0.000 0.263 126 M C 2.220 178.419 176.300 -0.169 0.000 1.063 126 M CA 1.738 56.943 55.300 -0.159 0.000 1.110 126 M CB -0.661 31.929 32.600 -0.017 0.000 1.374 126 M HN 0.274 nan 8.290 nan 0.000 0.411 127 Q N 0.236 119.973 119.800 -0.106 0.000 2.030 127 Q HA -0.173 4.165 4.340 -0.003 0.000 0.204 127 Q C 2.142 178.095 176.000 -0.078 0.000 0.986 127 Q CA 1.150 56.910 55.803 -0.071 0.000 0.843 127 Q CB -0.155 28.562 28.738 -0.035 0.000 0.904 127 Q HN 0.327 nan 8.270 nan 0.000 0.420 128 K N 0.650 120.987 120.400 -0.104 0.000 2.097 128 K HA -0.124 4.195 4.320 -0.003 0.000 0.206 128 K C 2.034 178.627 176.600 -0.011 0.000 1.049 128 K CA 0.677 56.936 56.287 -0.047 0.000 0.933 128 K CB -0.515 31.922 32.500 -0.104 0.000 0.717 128 K HN 0.128 nan 8.250 nan 0.000 0.442 129 L N 1.917 122.986 121.223 -0.256 0.000 2.131 129 L HA -0.147 4.192 4.340 -0.003 0.000 0.210 129 L C 2.099 178.869 176.870 -0.166 0.000 1.092 129 L CA 1.743 56.422 54.840 -0.268 0.000 0.759 129 L CB -0.760 40.963 42.059 -0.559 0.000 0.903 129 L HN 0.231 nan 8.230 nan 0.000 0.435 130 S N -1.987 113.630 115.700 -0.138 0.000 2.507 130 S HA -0.168 4.301 4.470 -0.003 0.000 0.235 130 S C 1.595 176.123 174.600 -0.120 0.000 0.988 130 S CA 0.785 58.919 58.200 -0.111 0.000 0.944 130 S CB -0.402 62.750 63.200 -0.080 0.000 0.762 130 S HN 0.669 nan 8.310 nan 0.000 0.526 131 Q N 0.143 119.873 119.800 -0.116 0.000 2.247 131 Q HA 0.378 4.716 4.340 -0.003 0.000 0.204 131 Q C 0.206 175.909 176.000 -0.495 0.000 0.872 131 Q CA -0.328 55.383 55.803 -0.154 0.000 0.951 131 Q CB 0.293 29.040 28.738 0.015 0.000 1.099 131 Q HN 0.659 nan 8.270 nan 0.000 0.501 132 M N 2.945 122.144 119.600 -0.668 0.000 2.238 132 M HA 0.202 4.680 4.480 -0.003 0.000 0.347 132 M C -2.146 173.790 176.300 -0.607 0.000 1.173 132 M CA -1.656 52.955 55.300 -1.148 0.000 1.147 132 M CB 0.675 32.908 32.600 -0.611 0.000 1.547 132 M HN -0.161 nan 8.290 nan 0.000 0.455 133 P HA 0.016 nan 4.420 nan 0.000 0.268 133 P C -1.476 175.713 177.300 -0.185 0.000 1.204 133 P CA -0.066 62.871 63.100 -0.271 0.000 0.768 133 P CB 0.331 31.914 31.700 -0.195 0.000 0.842 134 Q N 1.584 121.307 119.800 -0.130 0.000 2.492 134 Q HA 0.005 4.343 4.340 -0.003 0.000 0.238 134 Q C 0.626 176.589 176.000 -0.063 0.000 1.045 134 Q CA -0.118 55.631 55.803 -0.090 0.000 0.934 134 Q CB 0.455 29.151 28.738 -0.069 0.000 1.276 134 Q HN 0.279 nan 8.270 nan 0.000 0.521 135 E N 0.751 120.924 120.200 -0.045 0.000 2.023 135 E HA -0.215 4.133 4.350 -0.003 0.000 0.196 135 E C 0.148 176.736 176.600 -0.021 0.000 1.003 135 E CA 2.132 58.516 56.400 -0.027 0.000 0.809 135 E CB -0.043 29.646 29.700 -0.017 0.000 0.755 135 E HN 0.762 nan 8.360 nan 0.000 0.449 136 E N 0.000 120.187 120.200 -0.022 0.000 2.725 136 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 136 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 136 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440