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 2eik_1_T DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 2 S N -1.554 114.128 115.700 -0.030 0.000 2.787 2 S HA 0.535 5.005 4.470 -0.000 0.000 0.255 2 S C 0.887 175.468 174.600 -0.031 0.000 1.051 2 S CA 1.631 59.804 58.200 -0.045 0.000 1.124 2 S CB -0.285 62.875 63.200 -0.067 0.000 1.104 2 S HN 2.640 nan 8.310 nan 0.000 0.623 3 A N 1.129 123.934 122.820 -0.025 0.000 3.436 3 A HA 0.117 4.437 4.320 -0.000 0.000 0.280 3 A C 1.017 178.582 177.584 -0.032 0.000 2.214 3 A CA 0.874 52.894 52.037 -0.028 0.000 0.911 3 A CB -1.884 17.096 19.000 -0.034 0.000 1.300 3 A HN 1.886 nan 8.150 nan 0.000 0.567 4 A N -2.281 120.514 122.820 -0.040 0.000 2.407 4 A HA 0.346 4.666 4.320 -0.000 0.000 0.220 4 A C 0.576 178.131 177.584 -0.050 0.000 2.888 4 A CA 1.136 53.149 52.037 -0.040 0.000 1.579 4 A CB -0.835 18.145 19.000 -0.033 0.000 0.161 4 A HN 0.830 nan 8.150 nan 0.000 0.557 5 K N -1.180 119.181 120.400 -0.065 0.000 4.324 5 K HA 0.716 5.036 4.320 -0.000 0.000 0.228 5 K C 1.378 177.935 176.600 -0.071 0.000 1.063 5 K CA 0.115 56.349 56.287 -0.089 0.000 1.901 5 K CB 0.317 32.729 32.500 -0.146 0.000 2.896 5 K HN 0.573 nan 8.250 nan 0.000 0.708 6 G N -0.229 108.525 108.800 -0.077 0.000 4.339 6 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.163 6 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.163 6 G C 0.372 175.276 174.900 0.007 0.000 1.118 6 G CA 0.717 45.797 45.100 -0.033 0.000 1.022 6 G HN 0.550 nan 8.290 nan 0.000 0.337 7 D N 0.508 120.879 120.400 -0.048 0.000 2.210 7 D HA -0.413 4.227 4.640 -0.000 0.000 0.613 7 D C 1.394 177.716 176.300 0.037 0.000 0.583 7 D CA 3.355 57.328 54.000 -0.044 0.000 1.621 7 D CB -0.834 39.883 40.800 -0.138 0.000 0.176 7 D HN 0.696 nan 8.370 nan 0.000 0.189 8 H N -2.594 116.426 119.070 -0.084 0.000 3.810 8 H HA -0.222 4.334 4.556 -0.000 0.000 0.228 8 H C 1.411 176.725 175.328 -0.023 0.000 0.988 8 H CA 1.618 57.636 56.048 -0.050 0.000 1.214 8 H CB -1.414 28.322 29.762 -0.043 0.000 1.201 8 H HN 0.358 nan 8.280 nan 0.000 0.321 9 G N -0.621 108.213 108.800 0.057 0.000 2.509 9 G HA2 0.326 4.286 3.960 -0.000 0.000 0.218 9 G HA3 0.326 4.286 3.960 -0.000 0.000 0.218 9 G C 0.803 175.718 174.900 0.026 0.000 1.124 9 G CA 0.890 46.014 45.100 0.041 0.000 0.776 9 G HN 0.823 nan 8.290 nan 0.000 0.547 13 A N -0.319 122.609 122.820 0.180 0.000 1.908 13 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 13 A C 2.247 179.927 177.584 0.159 0.000 1.181 13 A CA 2.370 54.510 52.037 0.171 0.000 0.627 13 A CB -0.529 18.528 19.000 0.095 0.000 0.818 13 A HN 0.647 nan 8.150 nan 0.000 0.445 14 R N -0.962 119.606 120.500 0.114 0.000 2.091 14 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 14 R C 2.210 178.583 176.300 0.122 0.000 1.136 14 R CA 2.065 58.223 56.100 0.098 0.000 0.959 14 R CB -0.568 29.775 30.300 0.071 0.000 0.856 14 R HN 0.518 nan 8.270 nan 0.000 0.437 15 T N -0.513 114.084 114.554 0.072 0.000 2.708 15 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 15 T C 1.171 175.772 174.700 -0.165 0.000 1.037 15 T CA 1.656 63.721 62.100 -0.058 0.000 1.146 15 T CB -0.308 68.410 68.868 -0.249 0.000 0.865 15 T HN 0.462 nan 8.240 nan 0.000 0.435 16 W N 1.498 122.807 121.300 0.015 0.000 2.425 16 W HA 0.106 4.766 4.660 -0.000 0.000 0.277 16 W C 2.668 179.162 176.519 -0.041 0.000 1.231 16 W CA 0.155 57.485 57.345 -0.024 0.000 1.248 16 W CB -0.112 29.320 29.460 -0.046 0.000 1.117 16 W HN 0.086 nan 8.180 nan 0.000 0.568 17 R N 0.116 120.704 120.500 0.147 0.000 2.093 17 R HA -0.126 4.214 4.340 -0.000 0.000 0.224 17 R C 2.107 178.452 176.300 0.076 0.000 1.101 17 R CA 1.149 57.253 56.100 0.007 0.000 0.979 17 R CB -0.954 29.382 30.300 0.060 0.000 0.877 17 R HN 0.257 nan 8.270 nan 0.000 0.441 18 F N 1.256 121.195 119.950 -0.018 0.000 2.126 18 F HA -0.239 4.288 4.527 -0.000 0.000 0.299 18 F C 1.924 177.703 175.800 -0.034 0.000 1.096 18 F CA 0.991 58.990 58.000 -0.001 0.000 1.255 18 F CB 0.069 39.039 39.000 -0.050 0.000 0.997 18 F HN 0.037 nan 8.300 nan 0.000 0.479 19 L N -0.564 120.715 121.223 0.093 0.000 2.141 19 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 19 L C 2.293 179.179 176.870 0.027 0.000 1.094 19 L CA 1.422 56.239 54.840 -0.039 0.000 0.763 19 L CB -0.947 40.997 42.059 -0.191 0.000 0.908 19 L HN 0.113 nan 8.230 nan 0.000 0.437 20 T N -0.314 114.230 114.554 -0.016 0.000 2.674 20 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 20 T C 1.610 176.269 174.700 -0.068 0.000 1.039 20 T CA 1.593 63.612 62.100 -0.136 0.000 1.150 20 T CB -0.337 68.285 68.868 -0.409 0.000 0.864 20 T HN 0.198 nan 8.240 nan 0.000 0.427 21 F N 0.624 120.638 119.950 0.107 0.000 2.416 21 F HA 0.221 4.748 4.527 0.000 0.000 0.296 21 F C 2.645 178.505 175.800 0.100 0.000 1.099 21 F CA 0.167 58.218 58.000 0.084 0.000 1.427 21 F CB -0.060 38.975 39.000 0.059 0.000 1.079 21 F HN 0.240 nan 8.300 nan 0.000 0.536 22 G N -0.652 108.345 108.800 0.327 0.000 2.662 22 G HA2 0.027 3.987 3.960 -0.000 0.000 0.212 22 G HA3 0.027 3.987 3.960 -0.000 0.000 0.212 22 G C 1.113 176.097 174.900 0.140 0.000 1.141 22 G CA 0.519 45.781 45.100 0.270 0.000 0.797 22 G HN 0.269 nan 8.290 nan 0.000 0.531 23 L N -0.814 120.466 121.223 0.095 0.000 2.691 23 L HA 0.628 4.968 4.340 -0.000 0.000 0.185 23 L C 2.670 179.567 176.870 0.045 0.000 1.081 23 L CA 1.362 56.227 54.840 0.041 0.000 0.865 23 L CB -0.581 41.471 42.059 -0.012 0.000 1.370 23 L HN 0.027 nan 8.230 nan 0.000 0.488 24 A N 0.642 123.490 122.820 0.047 0.000 1.841 24 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 24 A C 2.154 179.771 177.584 0.055 0.000 1.199 24 A CA 2.318 54.381 52.037 0.043 0.000 0.621 24 A CB -1.174 17.849 19.000 0.037 0.000 0.835 24 A HN 0.460 nan 8.150 nan 0.000 0.445 25 L N -0.624 120.651 121.223 0.087 0.000 2.046 25 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 25 L C -0.397 176.525 176.870 0.088 0.000 1.077 25 L CA 1.551 56.456 54.840 0.109 0.000 0.747 25 L CB -1.597 40.580 42.059 0.196 0.000 0.896 25 L HN 0.248 nan 8.230 nan 0.000 0.432 26 P HA -0.118 nan 4.420 nan 0.000 0.216 26 P C 1.826 179.148 177.300 0.037 0.000 1.150 26 P CA 1.307 64.444 63.100 0.063 0.000 0.837 26 P CB 0.122 31.861 31.700 0.066 0.000 0.786 27 S N -0.909 114.810 115.700 0.031 0.000 2.368 27 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 27 S C 1.939 176.541 174.600 0.002 0.000 1.030 27 S CA 1.186 59.393 58.200 0.011 0.000 0.999 27 S CB -1.107 62.098 63.200 0.009 0.000 0.844 27 S HN -0.038 nan 8.310 nan 0.000 0.459 28 V N 1.880 121.802 119.914 0.014 0.000 2.427 28 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 28 V C 2.589 178.688 176.094 0.008 0.000 1.051 28 V CA 1.563 63.868 62.300 0.007 0.000 1.048 28 V CB -1.191 30.647 31.823 0.026 0.000 0.666 28 V HN 0.526 nan 8.190 nan 0.000 0.456 29 A N -0.148 122.687 122.820 0.025 0.000 1.902 29 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 29 A C 2.237 179.826 177.584 0.009 0.000 1.181 29 A CA 1.762 53.817 52.037 0.029 0.000 0.623 29 A CB -0.517 18.506 19.000 0.039 0.000 0.818 29 A HN 0.484 nan 8.150 nan 0.000 0.443 30 L N -0.886 120.335 121.223 -0.003 0.000 2.017 30 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 30 L C 2.671 179.507 176.870 -0.058 0.000 1.073 30 L CA 1.371 56.198 54.840 -0.022 0.000 0.745 30 L CB -0.574 41.473 42.059 -0.019 0.000 0.894 30 L HN 0.484 nan 8.230 nan 0.000 0.432 31 C N -0.956 118.302 119.300 -0.069 0.000 2.432 31 C HA -0.117 4.343 4.460 -0.000 0.000 0.280 31 C C 2.849 177.735 174.990 -0.173 0.000 1.353 31 C CA 1.131 60.077 59.018 -0.121 0.000 1.766 31 C CB -0.880 26.795 27.740 -0.108 0.000 1.924 31 C HN 0.526 nan 8.230 nan 0.000 0.509 32 T N 1.028 115.514 114.554 -0.114 0.000 2.857 32 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 32 T C 1.832 176.494 174.700 -0.063 0.000 1.048 32 T CA 0.752 62.783 62.100 -0.116 0.000 1.139 32 T CB -0.209 68.680 68.868 0.035 0.000 0.874 32 T HN 0.394 nan 8.240 nan 0.000 0.455 33 L N 2.161 123.368 121.223 -0.027 0.000 1.988 33 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 33 L C 2.226 179.057 176.870 -0.066 0.000 1.071 33 L CA 1.835 56.677 54.840 0.004 0.000 0.744 33 L CB -1.240 40.819 42.059 -0.000 0.000 0.893 33 L HN 0.309 nan 8.230 nan 0.000 0.433 34 N N -0.629 117.977 118.700 -0.156 0.000 2.061 34 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 34 N C 1.702 176.967 175.510 -0.409 0.000 1.030 34 N CA 2.103 54.960 53.050 -0.322 0.000 0.856 34 N CB 0.167 38.468 38.487 -0.311 0.000 1.023 34 N HN 0.366 nan 8.380 nan 0.000 0.424 35 S N -0.160 115.319 115.700 -0.368 0.000 2.345 35 S HA -0.096 4.374 4.470 -0.000 0.000 0.220 35 S C 0.519 174.945 174.600 -0.289 0.000 1.031 35 S CA 0.924 58.844 58.200 -0.466 0.000 0.996 35 S CB -0.401 62.319 63.200 -0.799 0.000 0.882 35 S HN 0.477 nan 8.310 nan 0.000 0.445 36 W N 1.490 122.770 121.300 -0.033 0.000 1.992 36 W HA 0.462 5.122 4.660 0.000 0.000 0.449 36 W C 0.648 177.169 176.519 0.004 0.000 0.617 36 W CA -0.511 56.828 57.345 -0.010 0.000 2.341 36 W CB 0.017 29.470 29.460 -0.011 0.000 1.156 36 W HN 0.232 nan 8.180 nan 0.000 0.538 37 L N -1.382 119.973 121.223 0.221 0.000 1.998 37 L HA 0.087 4.427 4.340 -0.000 0.000 0.194 37 L C 1.509 178.567 176.870 0.314 0.000 1.198 37 L CA 0.683 55.653 54.840 0.216 0.000 1.134 37 L CB -0.167 41.992 42.059 0.167 0.000 2.366 37 L HN -0.053 nan 8.230 nan 0.000 0.504 38 H N -0.083 119.012 119.070 0.040 0.000 2.547 38 H HA 0.303 4.859 4.556 0.000 0.000 0.266 38 H C 1.736 177.091 175.328 0.044 0.000 0.988 38 H CA 0.398 56.461 56.048 0.025 0.000 1.147 38 H CB -0.500 29.258 29.762 -0.005 0.000 1.365 38 H HN 0.429 nan 8.280 nan 0.000 0.589 39 S N -0.114 115.712 115.700 0.210 0.000 2.118 39 S HA 0.134 4.604 4.470 -0.000 0.000 0.160 39 S C 1.079 175.756 174.600 0.127 0.000 1.407 39 S CA 0.032 58.351 58.200 0.199 0.000 2.425 39 S CB -0.874 62.532 63.200 0.344 0.000 0.270 39 S HN 0.612 nan 8.310 nan 0.000 0.349 40 G N 1.284 110.122 108.800 0.063 0.000 3.276 40 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.679 40 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.679 40 G C -0.629 174.302 174.900 0.053 0.000 0.911 40 G CA -0.181 44.904 45.100 -0.024 0.000 0.797 40 G HN 0.889 nan 8.290 nan 0.000 0.503 41 H N 2.304 121.405 119.070 0.050 0.000 3.091 41 H HA 0.153 4.709 4.556 -0.000 0.000 0.289 41 H C 1.553 176.898 175.328 0.029 0.000 0.995 41 H CA 0.391 56.463 56.048 0.039 0.000 1.461 41 H CB 0.395 30.172 29.762 0.025 0.000 1.510 41 H HN 0.502 nan 8.280 nan 0.000 0.546 42 R N 2.443 123.036 120.500 0.156 0.000 2.390 42 R HA 0.052 4.392 4.340 -0.000 0.000 0.291 42 R C 0.501 176.841 176.300 0.067 0.000 1.070 42 R CA -0.640 55.514 56.100 0.090 0.000 1.014 42 R CB 1.069 31.413 30.300 0.074 0.000 1.007 42 R HN 0.571 nan 8.270 nan 0.000 0.466 43 E N 4.465 124.693 120.200 0.047 0.000 2.614 43 E HA -0.110 4.240 4.350 -0.000 0.000 0.245 43 E C -0.031 176.582 176.600 0.021 0.000 1.039 43 E CA 0.403 56.817 56.400 0.023 0.000 0.948 43 E CB 0.259 29.970 29.700 0.018 0.000 0.937 43 E HN 0.408 nan 8.360 nan 0.000 0.498 44 R N 4.798 125.293 120.500 -0.009 0.000 2.538 44 R HA 0.129 4.469 4.340 -0.000 0.000 0.282 44 R C -1.970 174.362 176.300 0.053 0.000 1.009 44 R CA -0.958 55.150 56.100 0.013 0.000 1.063 44 R CB -0.289 29.946 30.300 -0.108 0.000 0.945 44 R HN 0.126 nan 8.270 nan 0.000 0.414 45 P HA 0.077 nan 4.420 nan 0.000 0.274 45 P C -0.546 176.891 177.300 0.228 0.000 1.231 45 P CA -0.419 62.770 63.100 0.148 0.000 0.790 45 P CB 0.822 32.606 31.700 0.140 0.000 0.951 46 A N 2.835 125.758 122.820 0.173 0.000 2.565 46 A HA 0.070 4.390 4.320 -0.000 0.000 0.237 46 A C 0.042 177.787 177.584 0.269 0.000 1.053 46 A CA -0.179 51.984 52.037 0.209 0.000 0.755 46 A CB -0.802 18.270 19.000 0.120 0.000 0.980 46 A HN 0.574 nan 8.150 nan 0.000 0.506 47 F N 2.917 122.989 119.950 0.203 0.000 2.484 47 F HA 0.552 5.079 4.527 0.000 0.000 0.360 47 F C -0.075 175.696 175.800 -0.048 0.000 1.101 47 F CA -0.141 57.889 58.000 0.049 0.000 1.251 47 F CB 0.328 39.310 39.000 -0.030 0.000 1.132 47 F HN 0.418 nan 8.300 nan 0.000 0.570 48 I N 7.691 127.716 120.570 -0.908 0.000 2.512 48 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 48 I C -2.203 173.121 176.117 -1.323 0.000 1.069 48 I CA -2.032 58.736 61.300 -0.886 0.000 1.056 48 I CB 2.138 39.630 38.000 -0.846 0.000 1.229 48 I HN 0.438 nan 8.210 nan 0.000 0.429 49 P HA 0.040 nan 4.420 nan 0.000 0.246 49 P C -0.750 176.206 177.300 -0.573 0.000 1.675 49 P CA -0.025 62.692 63.100 -0.639 0.000 0.908 49 P CB -0.706 30.871 31.700 -0.206 0.000 1.890 50 Y N 0.453 120.467 120.300 -0.477 0.000 2.712 50 Y HA -0.077 4.473 4.550 0.000 0.000 0.333 50 Y C 2.211 177.909 175.900 -0.336 0.000 1.225 50 Y CA 0.595 58.499 58.100 -0.325 0.000 1.499 50 Y CB 0.092 38.355 38.460 -0.328 0.000 1.288 50 Y HN 0.323 nan 8.280 nan 0.000 0.575 51 H N 1.979 121.165 119.070 0.193 0.000 2.529 51 H HA -0.086 4.470 4.556 0.000 0.000 0.277 51 H C 1.591 176.997 175.328 0.131 0.000 0.999 51 H CA 1.437 57.559 56.048 0.124 0.000 1.256 51 H CB 0.168 29.999 29.762 0.114 0.000 1.402 51 H HN 0.783 nan 8.280 nan 0.000 0.566 52 H N -0.873 118.275 119.070 0.129 0.000 2.539 52 H HA 0.229 4.785 4.556 0.000 0.000 0.269 52 H C 0.471 175.821 175.328 0.038 0.000 0.980 52 H CA -0.031 56.054 56.048 0.061 0.000 1.152 52 H CB 0.035 29.805 29.762 0.014 0.000 1.407 52 H HN 0.142 nan 8.280 nan 0.000 0.564 53 L N 0.078 121.163 121.223 -0.230 0.000 2.279 53 L HA 0.413 4.753 4.340 -0.000 0.000 0.262 53 L C 0.409 177.249 176.870 -0.050 0.000 1.019 53 L CA -1.560 53.178 54.840 -0.171 0.000 0.823 53 L CB 1.316 43.209 42.059 -0.276 0.000 1.358 53 L HN -0.096 nan 8.230 nan 0.000 0.432 54 R N 0.633 121.136 120.500 0.005 0.000 3.405 54 R HA -0.141 4.199 4.340 -0.000 0.000 0.258 54 R C -0.569 175.757 176.300 0.042 0.000 1.030 54 R CA 0.289 56.419 56.100 0.051 0.000 0.691 54 R CB -1.945 28.389 30.300 0.057 0.000 1.093 54 R HN 0.290 nan 8.270 nan 0.000 0.448 55 I N 1.014 121.610 120.570 0.044 0.000 2.710 55 I HA -0.033 4.137 4.170 -0.000 0.000 0.286 55 I C 0.821 176.917 176.117 -0.034 0.000 1.181 55 I CA 0.733 62.044 61.300 0.020 0.000 1.430 55 I CB 0.413 38.431 38.000 0.030 0.000 1.367 55 I HN 0.157 nan 8.210 nan 0.000 0.577 56 R N 4.680 125.140 120.500 -0.067 0.000 2.680 56 R HA 0.204 4.544 4.340 -0.000 0.000 0.278 56 R C 0.613 176.835 176.300 -0.129 0.000 1.582 56 R CA -0.207 55.801 56.100 -0.152 0.000 1.177 56 R CB 1.099 31.326 30.300 -0.122 0.000 1.232 56 R HN 0.738 nan 8.270 nan 0.000 0.528 57 T N -2.122 112.340 114.554 -0.153 0.000 3.014 57 T HA 0.214 4.564 4.350 -0.000 0.000 0.250 57 T C 0.568 175.188 174.700 -0.134 0.000 1.060 57 T CA 0.124 62.158 62.100 -0.110 0.000 1.040 57 T CB 0.872 69.694 68.868 -0.078 0.000 0.971 57 T HN 0.327 nan 8.240 nan 0.000 0.497 58 K N 1.669 121.944 120.400 -0.208 0.000 2.569 58 K HA 0.429 4.749 4.320 -0.000 0.000 0.259 58 K C -3.151 173.245 176.600 -0.340 0.000 0.932 58 K CA -1.504 54.657 56.287 -0.210 0.000 0.833 58 K CB 1.793 34.194 32.500 -0.165 0.000 1.340 58 K HN -0.113 nan 8.250 nan 0.000 0.429 59 P HA 0.074 nan 4.420 nan 0.000 0.269 59 P C -0.602 176.456 177.300 -0.403 0.000 1.209 59 P CA 0.047 62.946 63.100 -0.335 0.000 0.776 59 P CB 0.251 31.841 31.700 -0.183 0.000 0.876 60 F N 0.317 120.010 119.950 -0.428 0.000 2.553 60 F HA -0.023 4.504 4.527 -0.000 0.000 0.356 60 F C 1.791 177.179 175.800 -0.686 0.000 1.142 60 F CA 0.229 57.739 58.000 -0.817 0.000 1.322 60 F CB 0.138 38.241 39.000 -1.496 0.000 1.126 60 F HN 0.238 nan 8.300 nan 0.000 0.599 61 S N 2.167 117.684 115.700 -0.306 0.000 2.942 61 S HA 0.045 4.515 4.470 -0.000 0.000 0.244 61 S C -0.941 173.795 174.600 0.228 0.000 1.011 61 S CA -0.235 57.977 58.200 0.021 0.000 1.102 61 S CB -1.052 62.249 63.200 0.170 0.000 0.812 61 S HN 0.578 nan 8.310 nan 0.000 0.486 62 W N -2.077 119.304 121.300 0.136 0.000 3.074 62 W HA 0.683 5.343 4.660 -0.000 0.000 0.332 62 W C 0.397 176.934 176.519 0.030 0.000 1.253 62 W CA -0.597 56.780 57.345 0.055 0.000 1.180 62 W CB -0.095 29.372 29.460 0.011 0.000 1.445 62 W HN 0.197 nan 8.180 nan 0.000 0.573 63 G N 1.901 110.852 108.800 0.252 0.000 2.614 63 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.303 63 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.303 63 G C 0.475 175.403 174.900 0.047 0.000 1.270 63 G CA 1.478 46.648 45.100 0.116 0.000 0.988 63 G HN 1.362 nan 8.290 nan 0.000 0.551 64 D N 1.316 121.740 120.400 0.040 0.000 2.325 64 D HA 0.355 4.995 4.640 -0.000 0.000 0.225 64 D C 1.787 178.104 176.300 0.028 0.000 1.096 64 D CA 1.071 55.093 54.000 0.037 0.000 0.844 64 D CB -0.408 40.427 40.800 0.059 0.000 0.925 64 D HN 2.167 nan 8.370 nan 0.000 0.513 65 G N 1.127 109.920 108.800 -0.011 0.000 2.189 65 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.267 65 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.267 65 G C 0.929 175.848 174.900 0.033 0.000 0.975 65 G CA 0.507 45.567 45.100 -0.065 0.000 0.644 65 G HN 0.522 nan 8.290 nan 0.000 0.537 66 N N -0.281 118.486 118.700 0.113 0.000 2.184 66 N HA 0.203 4.943 4.740 -0.000 0.000 0.206 66 N C 0.067 175.568 175.510 -0.016 0.000 1.151 66 N CA 0.013 53.103 53.050 0.065 0.000 0.878 66 N CB 0.326 38.791 38.487 -0.036 0.000 1.014 66 N HN 0.540 nan 8.380 nan 0.000 0.512 67 H N -0.572 118.533 119.070 0.058 0.000 2.481 67 H HA 0.284 4.840 4.556 -0.000 0.000 0.333 67 H C 0.146 175.454 175.328 -0.033 0.000 1.066 67 H CA -0.659 55.353 56.048 -0.060 0.000 1.209 67 H CB 1.192 30.849 29.762 -0.174 0.000 1.445 67 H HN 0.034 nan 8.280 nan 0.000 0.488 68 T N -0.339 114.235 114.554 0.033 0.000 2.855 68 T HA -0.072 4.278 4.350 -0.000 0.000 0.314 68 T C 1.420 176.215 174.700 0.158 0.000 1.077 68 T CA -0.373 61.668 62.100 -0.099 0.000 1.095 68 T CB 0.462 69.392 68.868 0.103 0.000 0.987 68 T HN 0.519 nan 8.240 nan 0.000 0.546 69 F N 0.701 120.598 119.950 -0.089 0.000 2.091 69 F HA 0.022 4.549 4.527 0.000 0.000 0.299 69 F C 1.249 176.673 175.800 -0.626 0.000 1.103 69 F CA 1.413 59.028 58.000 -0.641 0.000 1.228 69 F CB -0.130 38.321 39.000 -0.916 0.000 0.984 69 F HN 0.576 nan 8.300 nan 0.000 0.477 70 F N -0.947 119.064 119.950 0.102 0.000 2.942 70 F HA 0.175 4.702 4.527 -0.000 0.000 0.324 70 F C 0.080 175.923 175.800 0.072 0.000 1.265 70 F CA -0.693 57.338 58.000 0.053 0.000 1.255 70 F CB -0.873 38.181 39.000 0.090 0.000 1.048 70 F HN -0.165 nan 8.300 nan 0.000 0.512 71 H N 1.644 120.779 119.070 0.107 0.000 3.125 71 H HA 0.004 4.560 4.556 -0.000 0.000 0.310 71 H C 0.001 175.403 175.328 0.123 0.000 0.980 71 H CA 0.523 56.651 56.048 0.133 0.000 1.422 71 H CB 0.383 30.249 29.762 0.173 0.000 1.432 71 H HN 0.183 nan 8.280 nan 0.000 0.577 72 N N 6.099 124.533 118.700 -0.444 0.000 2.518 72 N HA 0.199 4.939 4.740 -0.000 0.000 0.254 72 N C -2.184 173.059 175.510 -0.446 0.000 0.979 72 N CA -2.437 50.437 53.050 -0.293 0.000 0.930 72 N CB 1.582 40.001 38.487 -0.113 0.000 1.152 72 N HN 0.411 nan 8.380 nan 0.000 0.505 73 P HA -0.156 nan 4.420 nan 0.000 0.217 73 P C 1.360 178.676 177.300 0.027 0.000 1.151 73 P CA 0.971 64.048 63.100 -0.039 0.000 0.849 73 P CB 0.405 32.154 31.700 0.082 0.000 0.787 74 R N 0.043 120.522 120.500 -0.035 0.000 2.081 74 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 74 R C 1.633 177.933 176.300 -0.001 0.000 1.131 74 R CA 2.094 58.163 56.100 -0.051 0.000 0.960 74 R CB -0.591 29.638 30.300 -0.119 0.000 0.856 74 R HN 0.221 nan 8.270 nan 0.000 0.436 75 V N -3.799 116.144 119.914 0.049 0.000 3.548 75 V HA 0.283 4.403 4.120 -0.000 0.000 0.279 75 V C -0.243 175.998 176.094 0.245 0.000 1.446 75 V CA -0.213 62.189 62.300 0.171 0.000 1.023 75 V CB 0.067 31.930 31.823 0.068 0.000 0.820 75 V HN 0.053 nan 8.190 nan 0.000 0.438 76 N N 3.849 122.616 118.700 0.112 0.000 2.546 76 N HA 0.470 5.210 4.740 -0.000 0.000 0.238 76 N C -2.880 172.685 175.510 0.091 0.000 0.984 76 N CA -1.332 51.761 53.050 0.071 0.000 0.935 76 N CB 1.746 40.238 38.487 0.007 0.000 1.122 76 N HN 0.359 nan 8.380 nan 0.000 0.510 77 P HA 0.116 nan 4.420 nan 0.000 0.274 77 P C -0.324 176.944 177.300 -0.055 0.000 1.237 77 P CA -0.254 62.670 63.100 -0.293 0.000 0.793 77 P CB 1.469 32.760 31.700 -0.681 0.000 0.977 78 L N 2.443 123.591 121.223 -0.126 0.000 2.469 78 L HA 0.237 4.577 4.340 -0.000 0.000 0.253 78 L C -1.112 175.719 176.870 -0.065 0.000 1.143 78 L CA -2.098 52.672 54.840 -0.116 0.000 0.804 78 L CB 0.103 42.041 42.059 -0.201 0.000 1.214 78 L HN 0.183 nan 8.230 nan 0.000 0.476 79 P HA -0.147 nan 4.420 nan 0.000 0.218 79 P C 1.042 178.381 177.300 0.064 0.000 1.146 79 P CA 1.282 64.415 63.100 0.055 0.000 0.813 79 P CB 0.051 31.758 31.700 0.010 0.000 0.778 80 T N -5.405 109.084 114.554 -0.108 0.000 3.086 80 T HA 0.517 4.867 4.350 -0.000 0.000 0.250 80 T C 0.822 175.189 174.700 -0.554 0.000 1.074 80 T CA 0.085 62.072 62.100 -0.188 0.000 0.988 80 T CB -0.186 68.608 68.868 -0.124 0.000 0.988 80 T HN 0.270 nan 8.240 nan 0.000 0.530 81 G N 0.428 108.596 108.800 -1.054 0.000 2.408 81 G HA2 0.066 4.026 3.960 -0.000 0.000 0.682 81 G HA3 0.066 4.026 3.960 -0.000 0.000 0.682 81 G C -1.091 173.380 174.900 -0.714 0.000 1.303 81 G CA -1.184 42.936 45.100 -1.633 0.000 0.966 81 G HN 0.259 nan 8.290 nan 0.000 0.560 82 Y N 1.352 121.407 120.300 -0.408 0.000 2.550 82 Y HA 0.358 4.908 4.550 0.000 0.000 0.343 82 Y C 1.645 177.492 175.900 -0.089 0.000 1.245 82 Y CA 0.689 58.709 58.100 -0.134 0.000 1.462 82 Y CB 0.432 38.858 38.460 -0.056 0.000 1.340 82 Y HN 0.538 nan 8.280 nan 0.000 0.604 83 E N 1.570 121.881 120.200 0.184 0.000 2.314 83 E HA 0.178 4.528 4.350 -0.000 0.000 0.262 83 E C -0.322 176.334 176.600 0.094 0.000 1.093 83 E CA -1.041 55.434 56.400 0.124 0.000 0.908 83 E CB 0.723 30.534 29.700 0.184 0.000 1.091 83 E HN 0.387 nan 8.360 nan 0.000 0.425 84 K N 0.000 120.437 120.400 0.062 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.310 56.287 0.038 0.000 0.838 84 K CB 0.000 32.517 32.500 0.028 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543