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 1i3z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLPYYHGCL TKRECEALLL KGGVDGNFLI RDSESVPGAL CLCVSFKKLV DATA SEQUENCE YSYRIFREKH GYYRIETDAH TPRTIFPNLQ ELVSKYGKPG QGLVVHLSNP DATA SEQUENCE IMR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.422 176.300 0.204 0.000 1.140 1 M CA 0.000 55.461 55.300 0.268 0.000 0.988 1 M CB 0.000 32.801 32.600 0.335 0.000 1.302 2 D N -0.041 120.450 120.400 0.151 0.000 2.348 2 D HA 0.268 4.907 4.640 -0.001 0.000 0.283 2 D C -0.602 175.680 176.300 -0.030 0.000 1.096 2 D CA 0.498 54.520 54.000 0.036 0.000 0.863 2 D CB 0.736 41.546 40.800 0.016 0.000 1.465 2 D HN 0.303 nan 8.370 nan 0.000 0.515 3 L N 1.846 123.029 121.223 -0.067 0.000 2.439 3 L HA 0.256 4.596 4.340 -0.001 0.000 0.269 3 L C -1.466 175.193 176.870 -0.351 0.000 1.179 3 L CA -1.087 53.587 54.840 -0.276 0.000 0.828 3 L CB -0.402 41.360 42.059 -0.495 0.000 1.106 3 L HN -0.209 nan 8.230 nan 0.000 0.467 4 P HA -0.174 nan 4.420 nan 0.000 0.218 4 P C 0.777 177.941 177.300 -0.226 0.000 1.148 4 P CA 1.525 64.470 63.100 -0.257 0.000 0.822 4 P CB -0.080 31.544 31.700 -0.127 0.000 0.784 5 Y N -4.618 115.703 120.300 0.035 0.000 2.457 5 Y HA 0.250 4.803 4.550 0.004 0.000 0.263 5 Y C 0.716 176.768 175.900 0.252 0.000 1.164 5 Y CA -1.468 56.678 58.100 0.076 0.000 1.274 5 Y CB -1.557 36.873 38.460 -0.049 0.000 1.097 5 Y HN -0.149 nan 8.280 nan 0.000 0.523 6 Y N 3.668 123.927 120.300 -0.069 0.000 2.531 6 Y HA 0.262 4.811 4.550 -0.001 0.000 0.347 6 Y C -0.932 174.998 175.900 0.051 0.000 1.024 6 Y CA -1.315 56.820 58.100 0.059 0.000 1.306 6 Y CB -0.603 37.824 38.460 -0.055 0.000 1.149 6 Y HN 0.184 nan 8.280 nan 0.000 0.527 7 H N 3.480 122.564 119.070 0.024 0.000 2.488 7 H HA 0.434 4.991 4.556 0.001 0.000 0.322 7 H C 0.903 176.057 175.328 -0.290 0.000 1.078 7 H CA -0.170 55.787 56.048 -0.152 0.000 1.260 7 H CB 1.777 31.515 29.762 -0.039 0.000 1.425 7 H HN 0.781 nan 8.280 nan 0.000 0.471 8 G N 1.060 109.674 108.800 -0.311 0.000 2.641 8 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.207 8 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.207 8 G C 0.305 175.152 174.900 -0.087 0.000 1.137 8 G CA 0.213 45.143 45.100 -0.283 0.000 0.824 8 G HN 0.694 nan 8.290 nan 0.000 0.547 9 C N 1.823 121.081 119.300 -0.070 0.000 2.423 9 C HA 0.738 5.198 4.460 -0.001 0.000 0.378 9 C C -0.616 174.384 174.990 0.017 0.000 1.068 9 C CA -0.793 58.212 59.018 -0.022 0.000 1.371 9 C CB -1.796 25.926 27.740 -0.029 0.000 1.856 9 C HN 0.214 nan 8.230 nan 0.000 0.523 10 L N 6.568 127.804 121.223 0.022 0.000 2.845 10 L HA 0.339 4.678 4.340 -0.001 0.000 0.253 10 L C 0.406 177.285 176.870 0.015 0.000 0.959 10 L CA 0.250 55.106 54.840 0.027 0.000 1.001 10 L CB 1.486 43.573 42.059 0.048 0.000 1.374 10 L HN 0.792 nan 8.230 nan 0.000 0.469 11 T N -0.408 114.150 114.554 0.006 0.000 2.860 11 T HA 0.216 4.565 4.350 -0.001 0.000 0.299 11 T C 1.220 175.916 174.700 -0.007 0.000 1.045 11 T CA 0.105 62.206 62.100 0.002 0.000 1.071 11 T CB 1.162 70.030 68.868 -0.001 0.000 0.985 11 T HN 0.694 nan 8.240 nan 0.000 0.537 12 K N 0.832 121.229 120.400 -0.006 0.000 2.034 12 K HA -0.227 4.093 4.320 -0.001 0.000 0.214 12 K C 2.546 179.133 176.600 -0.022 0.000 1.051 12 K CA 1.689 57.967 56.287 -0.015 0.000 0.931 12 K CB -0.202 32.289 32.500 -0.015 0.000 0.715 12 K HN 0.709 nan 8.250 nan 0.000 0.446 13 R N 0.791 121.280 120.500 -0.019 0.000 2.073 13 R HA -0.166 4.174 4.340 -0.001 0.000 0.234 13 R C 1.988 178.275 176.300 -0.021 0.000 1.134 13 R CA 2.035 58.123 56.100 -0.020 0.000 0.952 13 R CB -0.081 30.209 30.300 -0.016 0.000 0.850 13 R HN 0.338 nan 8.270 nan 0.000 0.433 14 E N -0.225 119.964 120.200 -0.018 0.000 2.085 14 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 14 E C 2.179 178.757 176.600 -0.037 0.000 0.994 14 E CA 1.399 57.786 56.400 -0.020 0.000 0.801 14 E CB -0.302 29.391 29.700 -0.012 0.000 0.743 14 E HN 0.454 nan 8.360 nan 0.000 0.453 15 C N 1.214 120.486 119.300 -0.046 0.000 2.450 15 C HA -0.063 4.396 4.460 -0.001 0.000 0.279 15 C C 2.268 177.225 174.990 -0.055 0.000 1.335 15 C CA 0.716 59.689 59.018 -0.075 0.000 1.749 15 C CB -0.630 27.067 27.740 -0.072 0.000 1.963 15 C HN 0.350 nan 8.230 nan 0.000 0.501 16 E N 0.747 120.924 120.200 -0.038 0.000 2.152 16 E HA -0.025 4.324 4.350 -0.001 0.000 0.192 16 E C 2.446 179.029 176.600 -0.027 0.000 0.983 16 E CA 1.181 57.563 56.400 -0.031 0.000 0.818 16 E CB -0.190 29.491 29.700 -0.032 0.000 0.758 16 E HN 0.767 nan 8.360 nan 0.000 0.467 17 A N 0.948 123.751 122.820 -0.027 0.000 1.930 17 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 17 A C 2.054 179.624 177.584 -0.023 0.000 1.175 17 A CA 0.918 52.942 52.037 -0.022 0.000 0.627 17 A CB -0.384 18.605 19.000 -0.018 0.000 0.815 17 A HN 0.145 nan 8.150 nan 0.000 0.443 18 L N -0.975 120.227 121.223 -0.035 0.000 2.492 18 L HA 0.088 4.428 4.340 -0.001 0.000 0.223 18 L C 2.071 178.917 176.870 -0.039 0.000 1.132 18 L CA 0.198 55.014 54.840 -0.040 0.000 0.850 18 L CB -0.217 41.801 42.059 -0.068 0.000 0.966 18 L HN 0.337 nan 8.230 nan 0.000 0.454 19 L N -0.968 120.236 121.223 -0.031 0.000 2.286 19 L HA 0.013 4.353 4.340 -0.001 0.000 0.203 19 L C 2.260 179.131 176.870 0.002 0.000 1.068 19 L CA 0.471 55.303 54.840 -0.013 0.000 0.811 19 L CB 0.015 42.074 42.059 0.001 0.000 0.989 19 L HN 0.218 nan 8.230 nan 0.000 0.467 20 L N 0.452 121.673 121.223 -0.003 0.000 2.044 20 L HA -0.141 4.199 4.340 -0.001 0.000 0.205 20 L C 1.788 178.655 176.870 -0.004 0.000 1.075 20 L CA 1.068 55.908 54.840 -0.001 0.000 0.747 20 L CB -0.468 41.586 42.059 -0.008 0.000 0.903 20 L HN 0.269 nan 8.230 nan 0.000 0.435 21 K N 0.927 121.322 120.400 -0.008 0.000 3.025 21 K HA 0.111 4.431 4.320 -0.001 0.000 0.260 21 K C 1.194 177.791 176.600 -0.005 0.000 1.023 21 K CA 0.458 56.741 56.287 -0.007 0.000 1.194 21 K CB -0.063 32.432 32.500 -0.008 0.000 1.094 21 K HN 0.137 nan 8.250 nan 0.000 0.460 22 G N -0.035 108.763 108.800 -0.003 0.000 2.599 22 G HA2 0.356 4.316 3.960 -0.001 0.000 0.210 22 G HA3 0.356 4.316 3.960 -0.001 0.000 0.210 22 G C 0.901 175.802 174.900 0.002 0.000 1.177 22 G CA 0.452 45.551 45.100 -0.001 0.000 0.835 22 G HN 0.590 nan 8.290 nan 0.000 0.575 23 G N -0.983 107.819 108.800 0.004 0.000 2.650 23 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.193 23 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.193 23 G C 0.098 175.002 174.900 0.007 0.000 2.403 23 G CA 0.033 45.135 45.100 0.004 0.000 1.493 23 G HN 0.825 nan 8.290 nan 0.000 0.459 24 V N 3.021 122.943 119.914 0.014 0.000 2.811 24 V HA 0.431 4.551 4.120 -0.001 0.000 0.302 24 V C 0.386 176.501 176.094 0.035 0.000 1.063 24 V CA -0.548 61.764 62.300 0.021 0.000 1.088 24 V CB 1.184 33.021 31.823 0.023 0.000 0.982 24 V HN 0.445 nan 8.190 nan 0.000 0.485 25 D N 1.986 122.413 120.400 0.046 0.000 2.368 25 D HA 0.395 5.034 4.640 -0.001 0.000 0.240 25 D C 1.194 177.536 176.300 0.071 0.000 1.169 25 D CA 1.432 55.492 54.000 0.100 0.000 0.906 25 D CB 1.043 41.951 40.800 0.180 0.000 1.187 25 D HN 1.032 nan 8.370 nan 0.000 0.435 26 G N 0.852 109.700 108.800 0.079 0.000 2.176 26 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.232 26 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.232 26 G C 0.168 175.143 174.900 0.125 0.000 0.986 26 G CA -0.421 44.688 45.100 0.016 0.000 0.643 26 G HN 0.475 nan 8.290 nan 0.000 0.522 27 N N 0.753 119.523 118.700 0.117 0.000 2.470 27 N HA 0.604 5.343 4.740 -0.001 0.000 0.268 27 N C -0.176 175.444 175.510 0.183 0.000 1.136 27 N CA 0.672 53.784 53.050 0.103 0.000 0.961 27 N CB 0.585 39.097 38.487 0.043 0.000 1.067 27 N HN 0.670 nan 8.380 nan 0.000 0.468 28 F N 0.322 120.258 119.950 -0.025 0.000 2.645 28 F HA 0.777 5.303 4.527 -0.001 0.000 0.310 28 F C -1.523 174.270 175.800 -0.011 0.000 1.102 28 F CA -1.319 56.665 58.000 -0.027 0.000 0.952 28 F CB 0.966 39.926 39.000 -0.065 0.000 1.326 28 F HN 0.255 nan 8.300 nan 0.000 0.456 29 L N 0.420 121.705 121.223 0.103 0.000 2.720 29 L HA 0.746 5.085 4.340 -0.001 0.000 0.261 29 L C -1.820 175.220 176.870 0.284 0.000 1.046 29 L CA -1.194 53.710 54.840 0.107 0.000 0.886 29 L CB 1.795 43.825 42.059 -0.048 0.000 1.493 29 L HN 0.751 nan 8.230 nan 0.000 0.407 30 I N 1.039 121.845 120.570 0.394 0.000 2.412 30 I HA 0.718 4.888 4.170 -0.001 0.000 0.296 30 I C -0.195 176.158 176.117 0.393 0.000 0.987 30 I CA -0.495 61.010 61.300 0.342 0.000 1.180 30 I CB 1.598 39.783 38.000 0.308 0.000 1.340 30 I HN 0.844 nan 8.210 nan 0.000 0.455 31 R N 2.973 123.642 120.500 0.281 0.000 2.905 31 R HA 0.591 4.930 4.340 -0.001 0.000 0.260 31 R C -1.549 174.912 176.300 0.268 0.000 1.086 31 R CA -1.061 55.212 56.100 0.287 0.000 0.978 31 R CB 0.971 31.357 30.300 0.142 0.000 1.215 31 R HN 0.225 nan 8.270 nan 0.000 0.480 32 D N 0.929 121.476 120.400 0.245 0.000 2.350 32 D HA 0.080 4.720 4.640 -0.001 0.000 0.249 32 D C -0.361 176.007 176.300 0.113 0.000 1.119 32 D CA 0.087 54.204 54.000 0.195 0.000 0.886 32 D CB 1.709 42.609 40.800 0.167 0.000 1.195 32 D HN 0.461 nan 8.370 nan 0.000 0.437 33 S N 1.256 117.009 115.700 0.088 0.000 2.564 33 S HA 0.031 4.501 4.470 -0.001 0.000 0.278 33 S C 1.027 175.661 174.600 0.057 0.000 1.333 33 S CA -0.223 58.010 58.200 0.056 0.000 1.048 33 S CB 0.668 63.891 63.200 0.039 0.000 0.900 33 S HN 0.300 nan 8.310 nan 0.000 0.505 34 E N 2.703 122.929 120.200 0.042 0.000 2.190 34 E HA -0.002 4.347 4.350 -0.001 0.000 0.191 34 E C 1.833 178.457 176.600 0.040 0.000 0.978 34 E CA 0.537 56.959 56.400 0.038 0.000 0.839 34 E CB 0.007 29.722 29.700 0.026 0.000 0.787 34 E HN 0.619 nan 8.360 nan 0.000 0.473 35 S N 0.441 116.166 115.700 0.043 0.000 2.362 35 S HA -0.004 4.465 4.470 -0.001 0.000 0.221 35 S C 0.882 175.525 174.600 0.071 0.000 1.032 35 S CA 0.454 58.684 58.200 0.049 0.000 0.973 35 S CB 0.448 63.677 63.200 0.047 0.000 0.849 35 S HN -0.058 nan 8.310 nan 0.000 0.465 36 V N 4.235 124.207 119.914 0.096 0.000 2.277 36 V HA 0.322 4.442 4.120 -0.001 0.000 0.269 36 V C -2.731 173.435 176.094 0.119 0.000 1.036 36 V CA -2.136 60.246 62.300 0.136 0.000 0.821 36 V CB 0.557 32.532 31.823 0.254 0.000 1.052 36 V HN 0.138 nan 8.190 nan 0.000 0.462 37 P HA 0.320 nan 4.420 nan 0.000 0.267 37 P C 1.061 178.418 177.300 0.094 0.000 1.209 37 P CA 1.011 64.160 63.100 0.081 0.000 0.763 37 P CB 0.892 32.628 31.700 0.061 0.000 0.816 38 G N 1.721 110.579 108.800 0.097 0.000 2.232 38 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.226 38 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.226 38 G C 0.401 175.372 174.900 0.117 0.000 0.996 38 G CA 0.011 45.171 45.100 0.101 0.000 0.626 38 G HN 0.841 nan 8.290 nan 0.000 0.509 39 A N -0.024 122.871 122.820 0.125 0.000 2.257 39 A HA 0.890 5.209 4.320 -0.001 0.000 0.289 39 A C 0.286 177.902 177.584 0.053 0.000 1.095 39 A CA -0.142 51.949 52.037 0.090 0.000 0.836 39 A CB 0.618 19.655 19.000 0.063 0.000 1.111 39 A HN 0.865 nan 8.150 nan 0.000 0.497 40 L N -1.142 120.081 121.223 -0.001 0.000 2.303 40 L HA 0.557 4.897 4.340 -0.001 0.000 0.266 40 L C -1.029 175.827 176.870 -0.022 0.000 1.011 40 L CA -0.761 54.093 54.840 0.024 0.000 0.818 40 L CB 2.078 44.147 42.059 0.017 0.000 1.326 40 L HN 0.636 nan 8.230 nan 0.000 0.435 41 C N 2.055 121.374 119.300 0.032 0.000 2.364 41 C HA 0.460 4.919 4.460 -0.001 0.000 0.324 41 C C -0.218 174.817 174.990 0.075 0.000 1.234 41 C CA -0.658 58.377 59.018 0.028 0.000 1.417 41 C CB 1.158 28.916 27.740 0.029 0.000 2.101 41 C HN 0.482 nan 8.230 nan 0.000 0.466 42 L N 4.112 125.381 121.223 0.077 0.000 2.313 42 L HA 0.569 4.909 4.340 -0.001 0.000 0.282 42 L C -0.367 176.601 176.870 0.164 0.000 1.092 42 L CA 0.278 55.179 54.840 0.102 0.000 0.831 42 L CB -0.131 41.927 42.059 -0.001 0.000 1.159 42 L HN 0.821 nan 8.230 nan 0.000 0.442 43 C N 4.601 124.006 119.300 0.175 0.000 2.417 43 C HA 0.812 5.272 4.460 -0.001 0.000 0.324 43 C C -0.058 175.059 174.990 0.212 0.000 1.240 43 C CA -1.010 58.109 59.018 0.170 0.000 1.632 43 C CB 1.128 28.928 27.740 0.100 0.000 2.241 43 C HN 0.734 nan 8.230 nan 0.000 0.499 44 V N 3.353 123.404 119.914 0.228 0.000 2.971 44 V HA 0.801 4.920 4.120 -0.001 0.000 0.309 44 V C -0.226 176.014 176.094 0.244 0.000 1.130 44 V CA -0.095 62.342 62.300 0.228 0.000 0.964 44 V CB 2.651 34.571 31.823 0.162 0.000 1.029 44 V HN 1.063 nan 8.190 nan 0.000 0.427 45 S N 5.256 121.079 115.700 0.206 0.000 2.554 45 S HA 0.811 5.281 4.470 -0.001 0.000 0.278 45 S C -0.922 173.863 174.600 0.307 0.000 1.242 45 S CA -0.408 57.921 58.200 0.215 0.000 1.051 45 S CB 1.247 64.522 63.200 0.124 0.000 0.986 45 S HN 1.308 nan 8.310 nan 0.000 0.502 46 F N 1.701 121.751 119.950 0.167 0.000 2.651 46 F HA 0.427 4.953 4.527 -0.002 0.000 0.329 46 F C -0.300 175.596 175.800 0.161 0.000 1.186 46 F CA -0.719 57.348 58.000 0.111 0.000 1.046 46 F CB 1.155 40.161 39.000 0.009 0.000 1.296 46 F HN 0.868 nan 8.300 nan 0.000 0.497 47 K N 4.763 124.798 120.400 -0.607 0.000 3.148 47 K HA -0.189 4.130 4.320 -0.001 0.000 0.267 47 K C 0.461 176.972 176.600 -0.149 0.000 0.996 47 K CA 1.068 57.079 56.287 -0.460 0.000 0.737 47 K CB -1.234 30.886 32.500 -0.634 0.000 1.308 47 K HN 1.302 nan 8.250 nan 0.000 0.470 48 K N -1.150 119.205 120.400 -0.076 0.000 3.129 48 K HA -0.197 4.123 4.320 -0.001 0.000 0.273 48 K C -0.353 176.243 176.600 -0.007 0.000 1.123 48 K CA 1.947 58.216 56.287 -0.030 0.000 0.800 48 K CB -2.024 30.451 32.500 -0.042 0.000 1.238 48 K HN 0.411 nan 8.250 nan 0.000 0.492 49 L N -1.378 119.866 121.223 0.035 0.000 2.540 49 L HA 0.670 5.009 4.340 -0.001 0.000 0.256 49 L C -0.274 176.626 176.870 0.049 0.000 1.001 49 L CA -1.448 53.390 54.840 -0.004 0.000 0.843 49 L CB 2.448 44.468 42.059 -0.065 0.000 1.436 49 L HN 0.051 nan 8.230 nan 0.000 0.410 50 V N 1.314 121.190 119.914 -0.064 0.000 2.481 50 V HA 0.370 4.489 4.120 -0.001 0.000 0.286 50 V C -1.175 174.845 176.094 -0.124 0.000 1.042 50 V CA -0.306 61.996 62.300 0.003 0.000 0.928 50 V CB 1.563 33.376 31.823 -0.016 0.000 0.986 50 V HN 0.401 nan 8.190 nan 0.000 0.462 51 Y N 2.146 122.483 120.300 0.062 0.000 2.328 51 Y HA 0.484 5.033 4.550 -0.001 0.000 0.336 51 Y C 0.556 176.429 175.900 -0.045 0.000 0.960 51 Y CA -0.193 57.901 58.100 -0.010 0.000 1.134 51 Y CB 2.071 40.570 38.460 0.065 0.000 1.166 51 Y HN 0.543 nan 8.280 nan 0.000 0.464 52 S N 3.476 119.107 115.700 -0.116 0.000 2.454 52 S HA 0.507 4.976 4.470 -0.001 0.000 0.306 52 S C -1.494 172.930 174.600 -0.292 0.000 1.100 52 S CA -0.661 57.485 58.200 -0.090 0.000 1.087 52 S CB 0.356 63.509 63.200 -0.079 0.000 1.019 52 S HN 0.412 nan 8.310 nan 0.000 0.480 53 Y N 1.971 122.247 120.300 -0.040 0.000 2.328 53 Y HA 0.389 4.938 4.550 -0.002 0.000 0.333 53 Y C 0.784 176.610 175.900 -0.124 0.000 0.958 53 Y CA -0.883 57.169 58.100 -0.079 0.000 1.167 53 Y CB 0.845 39.222 38.460 -0.138 0.000 1.151 53 Y HN 0.444 nan 8.280 nan 0.000 0.470 54 R N 3.416 123.868 120.500 -0.080 0.000 2.643 54 R HA 0.427 4.766 4.340 -0.001 0.000 0.270 54 R C -0.866 175.183 176.300 -0.418 0.000 1.061 54 R CA -0.034 55.895 56.100 -0.285 0.000 1.107 54 R CB 0.605 30.635 30.300 -0.449 0.000 0.999 54 R HN 0.613 nan 8.270 nan 0.000 0.460 55 I N 3.138 123.445 120.570 -0.439 0.000 2.418 55 I HA 0.274 4.443 4.170 -0.001 0.000 0.287 55 I C -0.708 175.208 176.117 -0.334 0.000 1.008 55 I CA -0.529 60.611 61.300 -0.268 0.000 1.104 55 I CB 1.164 39.164 38.000 0.000 0.000 1.264 55 I HN 0.342 nan 8.210 nan 0.000 0.438 56 F N 4.480 124.518 119.950 0.148 0.000 2.421 56 F HA 0.552 5.078 4.527 -0.002 0.000 0.337 56 F C 0.574 176.411 175.800 0.061 0.000 1.105 56 F CA -0.776 57.282 58.000 0.095 0.000 1.049 56 F CB 1.181 40.224 39.000 0.072 0.000 1.139 56 F HN 0.380 nan 8.300 nan 0.000 0.479 57 R N 2.568 123.161 120.500 0.155 0.000 2.308 57 R HA 0.262 4.601 4.340 -0.001 0.000 0.305 57 R C -0.392 175.922 176.300 0.023 0.000 1.053 57 R CA -0.080 55.982 56.100 -0.064 0.000 0.957 57 R CB 0.565 30.776 30.300 -0.148 0.000 1.022 57 R HN 0.619 nan 8.270 nan 0.000 0.461 58 E N 2.855 123.065 120.200 0.017 0.000 2.285 58 E HA 0.159 4.508 4.350 -0.001 0.000 0.254 58 E C 0.389 177.011 176.600 0.037 0.000 1.011 58 E CA -0.814 55.629 56.400 0.071 0.000 0.873 58 E CB 1.033 30.828 29.700 0.159 0.000 1.229 58 E HN 0.501 nan 8.360 nan 0.000 0.422 59 K N 0.307 120.726 120.400 0.031 0.000 2.031 59 K HA -0.257 4.063 4.320 -0.001 0.000 0.228 59 K C 1.252 177.759 176.600 -0.156 0.000 1.050 59 K CA 2.062 58.305 56.287 -0.074 0.000 0.980 59 K CB -0.417 32.031 32.500 -0.087 0.000 0.738 59 K HN 0.412 nan 8.250 nan 0.000 0.451 60 H N -1.181 117.908 119.070 0.032 0.000 2.660 60 H HA 0.219 4.774 4.556 -0.001 0.000 0.310 60 H C 0.643 175.820 175.328 -0.253 0.000 1.080 60 H CA 0.357 56.351 56.048 -0.089 0.000 1.145 60 H CB 0.374 30.087 29.762 -0.082 0.000 1.432 60 H HN 0.587 nan 8.280 nan 0.000 0.542 61 G N -0.327 108.403 108.800 -0.116 0.000 2.143 61 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.248 61 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.248 61 G C -0.177 174.559 174.900 -0.274 0.000 0.991 61 G CA -0.229 44.748 45.100 -0.204 0.000 0.689 61 G HN 0.442 nan 8.290 nan 0.000 0.522 62 Y N -1.056 119.213 120.300 -0.052 0.000 2.314 62 Y HA 0.553 5.103 4.550 0.001 0.000 0.334 62 Y C 0.713 176.534 175.900 -0.132 0.000 1.266 62 Y CA -0.411 57.697 58.100 0.013 0.000 1.391 62 Y CB 0.647 39.149 38.460 0.071 0.000 1.306 62 Y HN 0.161 nan 8.280 nan 0.000 0.558 63 Y N 1.259 121.772 120.300 0.355 0.000 2.335 63 Y HA 0.452 4.999 4.550 -0.005 0.000 0.338 63 Y C -0.083 176.023 175.900 0.344 0.000 0.977 63 Y CA -0.996 57.281 58.100 0.295 0.000 1.114 63 Y CB 1.445 40.054 38.460 0.248 0.000 1.182 63 Y HN 0.370 nan 8.280 nan 0.000 0.463 64 R N 4.994 125.738 120.500 0.406 0.000 2.435 64 R HA 0.508 4.847 4.340 -0.001 0.000 0.308 64 R C -1.423 175.090 176.300 0.354 0.000 0.975 64 R CA -0.552 55.758 56.100 0.350 0.000 0.867 64 R CB 0.808 31.291 30.300 0.305 0.000 1.171 64 R HN 0.902 nan 8.270 nan 0.000 0.470 65 I N 2.610 123.390 120.570 0.349 0.000 2.519 65 I HA 0.140 4.309 4.170 -0.001 0.000 0.287 65 I C 0.039 176.295 176.117 0.232 0.000 1.047 65 I CA -0.327 61.115 61.300 0.238 0.000 1.381 65 I CB 1.089 39.243 38.000 0.257 0.000 1.417 65 I HN 0.710 nan 8.210 nan 0.000 0.540 66 E N 5.634 125.942 120.200 0.181 0.000 2.292 66 E HA 0.066 4.415 4.350 -0.001 0.000 0.265 66 E C -0.666 176.062 176.600 0.213 0.000 1.093 66 E CA -0.201 56.360 56.400 0.269 0.000 0.922 66 E CB 0.418 30.278 29.700 0.267 0.000 1.001 66 E HN 0.629 nan 8.360 nan 0.000 0.444 67 T N 1.379 116.044 114.554 0.186 0.000 2.943 67 T HA 0.251 4.600 4.350 -0.001 0.000 0.284 67 T C 0.001 174.771 174.700 0.118 0.000 1.015 67 T CA -1.200 60.987 62.100 0.144 0.000 1.042 67 T CB 1.297 70.233 68.868 0.113 0.000 1.055 67 T HN 0.460 nan 8.240 nan 0.000 0.500 68 D N 0.462 120.926 120.400 0.107 0.000 2.384 68 D HA 0.335 4.974 4.640 -0.001 0.000 0.244 68 D C 1.400 177.724 176.300 0.040 0.000 1.251 68 D CA -0.422 53.630 54.000 0.086 0.000 0.961 68 D CB 0.201 41.065 40.800 0.107 0.000 1.116 68 D HN 0.620 nan 8.370 nan 0.000 0.484 69 A N -0.333 122.482 122.820 -0.008 0.000 2.178 69 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 69 A C 0.965 178.343 177.584 -0.342 0.000 1.157 69 A CA 1.095 53.037 52.037 -0.159 0.000 0.689 69 A CB -0.905 17.970 19.000 -0.209 0.000 0.787 69 A HN 0.675 nan 8.150 nan 0.000 0.465 70 H N -1.194 117.892 119.070 0.027 0.000 2.475 70 H HA 0.288 4.844 4.556 -0.001 0.000 0.276 70 H C -0.715 174.626 175.328 0.021 0.000 1.126 70 H CA 0.235 56.295 56.048 0.020 0.000 1.023 70 H CB 0.636 30.409 29.762 0.018 0.000 1.669 70 H HN 0.204 nan 8.280 nan 0.000 0.573 71 T N 1.555 116.154 114.554 0.074 0.000 2.881 71 T HA 0.279 4.628 4.350 -0.001 0.000 0.290 71 T C -2.543 172.177 174.700 0.033 0.000 1.000 71 T CA -1.534 60.604 62.100 0.064 0.000 0.978 71 T CB 2.041 70.956 68.868 0.079 0.000 0.997 71 T HN -0.053 nan 8.240 nan 0.000 0.443 72 P HA 0.105 nan 4.420 nan 0.000 0.265 72 P C -0.018 177.281 177.300 -0.002 0.000 1.187 72 P CA -0.401 62.697 63.100 -0.002 0.000 0.766 72 P CB 0.447 32.138 31.700 -0.014 0.000 0.820 73 R N 2.072 122.562 120.500 -0.017 0.000 2.485 73 R HA 0.096 4.435 4.340 -0.001 0.000 0.304 73 R C -0.147 176.123 176.300 -0.050 0.000 0.934 73 R CA 0.642 56.731 56.100 -0.017 0.000 1.102 73 R CB -0.361 29.916 30.300 -0.037 0.000 0.906 73 R HN 0.558 nan 8.270 nan 0.000 0.407 74 T N 4.862 119.400 114.554 -0.026 0.000 2.815 74 T HA 0.500 4.849 4.350 -0.001 0.000 0.289 74 T C 0.060 174.639 174.700 -0.202 0.000 1.000 74 T CA -0.951 61.069 62.100 -0.133 0.000 0.958 74 T CB 0.445 69.271 68.868 -0.070 0.000 0.944 74 T HN 0.581 nan 8.240 nan 0.000 0.442 75 I N 0.610 120.939 120.570 -0.402 0.000 2.740 75 I HA 0.910 5.079 4.170 -0.001 0.000 0.303 75 I C -1.670 174.122 176.117 -0.542 0.000 1.044 75 I CA -1.682 59.447 61.300 -0.285 0.000 1.064 75 I CB 2.017 39.897 38.000 -0.200 0.000 1.249 75 I HN 0.484 nan 8.210 nan 0.000 0.433 76 F N 2.465 122.549 119.950 0.223 0.000 2.565 76 F HA 0.524 5.050 4.527 -0.001 0.000 0.313 76 F C -2.009 174.033 175.800 0.403 0.000 1.091 76 F CA -1.794 56.350 58.000 0.240 0.000 0.915 76 F CB 1.790 40.896 39.000 0.177 0.000 1.208 76 F HN 0.291 nan 8.300 nan 0.000 0.453 77 P HA -0.011 nan 4.420 nan 0.000 0.229 77 P C -0.779 176.720 177.300 0.333 0.000 1.160 77 P CA 0.942 64.274 63.100 0.387 0.000 0.777 77 P CB 0.208 32.062 31.700 0.256 0.000 0.814 78 N N -2.323 116.579 118.700 0.336 0.000 3.039 78 N HA 0.106 4.846 4.740 -0.001 0.000 0.257 78 N C -0.170 175.277 175.510 -0.105 0.000 1.497 78 N CA -0.609 52.554 53.050 0.189 0.000 0.861 78 N CB 0.652 39.195 38.487 0.094 0.000 1.479 78 N HN -0.330 nan 8.380 nan 0.000 0.547 79 L N 0.562 121.513 121.223 -0.453 0.000 2.209 79 L HA -0.021 4.318 4.340 -0.001 0.000 0.207 79 L C 2.657 179.393 176.870 -0.223 0.000 1.094 79 L CA 1.575 56.093 54.840 -0.537 0.000 0.790 79 L CB -0.767 40.864 42.059 -0.712 0.000 0.932 79 L HN 0.633 nan 8.230 nan 0.000 0.447 80 Q N -0.847 118.890 119.800 -0.104 0.000 2.167 80 Q HA -0.217 4.122 4.340 -0.001 0.000 0.202 80 Q C 1.559 177.522 176.000 -0.062 0.000 0.970 80 Q CA 1.545 57.342 55.803 -0.010 0.000 0.855 80 Q CB -0.581 28.174 28.738 0.029 0.000 0.911 80 Q HN 0.587 nan 8.270 nan 0.000 0.438 81 E N 0.784 120.943 120.200 -0.069 0.000 2.347 81 E HA -0.012 4.337 4.350 -0.001 0.000 0.196 81 E C 2.030 178.449 176.600 -0.301 0.000 1.008 81 E CA 0.290 56.653 56.400 -0.062 0.000 0.852 81 E CB 0.046 29.800 29.700 0.090 0.000 0.783 81 E HN 0.354 nan 8.360 nan 0.000 0.505 82 L N 0.126 121.013 121.223 -0.560 0.000 2.095 82 L HA -0.074 4.265 4.340 -0.001 0.000 0.204 82 L C 2.207 178.751 176.870 -0.543 0.000 1.080 82 L CA 0.675 54.806 54.840 -1.181 0.000 0.759 82 L CB 0.065 41.557 42.059 -0.945 0.000 0.914 82 L HN -0.079 nan 8.230 nan 0.000 0.439 83 V N -0.834 118.899 119.914 -0.301 0.000 2.548 83 V HA -0.213 3.906 4.120 -0.001 0.000 0.249 83 V C 2.717 178.675 176.094 -0.226 0.000 1.055 83 V CA 1.707 63.870 62.300 -0.228 0.000 1.065 83 V CB 0.259 31.989 31.823 -0.155 0.000 0.681 83 V HN 0.554 nan 8.190 nan 0.000 0.462 84 S N -0.837 114.751 115.700 -0.188 0.000 2.399 84 S HA -0.229 4.240 4.470 -0.001 0.000 0.231 84 S C 2.127 176.605 174.600 -0.204 0.000 1.022 84 S CA 1.725 59.837 58.200 -0.146 0.000 0.983 84 S CB -0.196 62.949 63.200 -0.091 0.000 0.803 84 S HN 0.560 nan 8.310 nan 0.000 0.480 85 K N -0.610 119.590 120.400 -0.334 0.000 2.062 85 K HA -0.031 4.288 4.320 -0.001 0.000 0.205 85 K C 1.049 177.329 176.600 -0.533 0.000 1.051 85 K CA 1.177 57.190 56.287 -0.456 0.000 0.941 85 K CB -0.172 31.948 32.500 -0.634 0.000 0.719 85 K HN 0.530 nan 8.250 nan 0.000 0.440 86 Y N -0.604 119.557 120.300 -0.231 0.000 2.471 86 Y HA 0.086 4.635 4.550 -0.002 0.000 0.286 86 Y C 1.899 177.665 175.900 -0.223 0.000 1.188 86 Y CA 0.125 58.079 58.100 -0.243 0.000 1.286 86 Y CB 0.331 38.591 38.460 -0.334 0.000 1.072 86 Y HN 0.156 nan 8.280 nan 0.000 0.517 87 G N 0.068 108.798 108.800 -0.116 0.000 2.623 87 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.214 87 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.214 87 G C 0.554 175.458 174.900 0.007 0.000 1.138 87 G CA -0.124 44.941 45.100 -0.058 0.000 0.794 87 G HN 0.166 nan 8.290 nan 0.000 0.535 88 K N 1.674 122.030 120.400 -0.074 0.000 2.172 88 K HA 0.295 4.614 4.320 -0.001 0.000 0.276 88 K C -2.378 174.129 176.600 -0.156 0.000 1.013 88 K CA -1.872 54.334 56.287 -0.133 0.000 0.913 88 K CB 1.681 34.105 32.500 -0.127 0.000 1.055 88 K HN 0.023 nan 8.250 nan 0.000 0.461 89 P HA -0.044 nan 4.420 nan 0.000 0.272 89 P C 0.283 177.507 177.300 -0.126 0.000 1.230 89 P CA 0.185 63.108 63.100 -0.295 0.000 0.788 89 P CB 0.467 31.924 31.700 -0.405 0.000 0.949 90 G N 1.694 110.449 108.800 -0.075 0.000 2.305 90 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.287 90 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.287 90 G C 0.615 175.501 174.900 -0.024 0.000 1.036 90 G CA -0.007 45.065 45.100 -0.048 0.000 0.887 90 G HN 0.534 nan 8.290 nan 0.000 0.505 91 Q N -0.917 118.889 119.800 0.009 0.000 2.247 91 Q HA 0.372 4.712 4.340 -0.001 0.000 0.204 91 Q C 1.892 177.972 176.000 0.133 0.000 0.872 91 Q CA 1.003 56.842 55.803 0.061 0.000 0.951 91 Q CB 0.696 29.459 28.738 0.041 0.000 1.099 91 Q HN 1.625 nan 8.270 nan 0.000 0.501 92 G N 0.041 108.869 108.800 0.046 0.000 2.192 92 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.193 92 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.193 92 G C 0.038 174.893 174.900 -0.075 0.000 0.999 92 G CA -0.142 44.970 45.100 0.020 0.000 0.659 92 G HN 0.236 nan 8.290 nan 0.000 0.503 93 L N -0.363 120.766 121.223 -0.157 0.000 2.376 93 L HA 0.668 5.007 4.340 -0.001 0.000 0.267 93 L C 1.921 178.657 176.870 -0.224 0.000 1.035 93 L CA -1.121 53.545 54.840 -0.289 0.000 0.800 93 L CB 0.836 42.550 42.059 -0.575 0.000 1.290 93 L HN -0.141 nan 8.230 nan 0.000 0.462 94 V N 0.196 119.950 119.914 -0.267 0.000 2.453 94 V HA -0.026 4.093 4.120 -0.001 0.000 0.247 94 V C 0.387 175.997 176.094 -0.806 0.000 1.048 94 V CA 1.157 63.102 62.300 -0.593 0.000 1.049 94 V CB 0.906 32.271 31.823 -0.763 0.000 0.672 94 V HN 0.485 nan 8.190 nan 0.000 0.457 95 V N -0.378 119.234 119.914 -0.504 0.000 3.048 95 V HA 0.407 4.526 4.120 -0.001 0.000 0.303 95 V C -0.505 175.486 176.094 -0.172 0.000 1.214 95 V CA -1.101 61.006 62.300 -0.322 0.000 0.984 95 V CB 2.044 33.714 31.823 -0.255 0.000 1.054 95 V HN 0.619 nan 8.190 nan 0.000 0.430 96 H N 4.613 123.602 119.070 -0.134 0.000 2.548 96 H HA 0.471 5.026 4.556 -0.001 0.000 0.366 96 H C -0.699 174.549 175.328 -0.134 0.000 1.433 96 H CA -0.677 55.296 56.048 -0.125 0.000 1.443 96 H CB 0.540 30.247 29.762 -0.091 0.000 1.594 96 H HN 0.589 nan 8.280 nan 0.000 0.608 97 L N 1.370 122.474 121.223 -0.197 0.000 2.257 97 L HA 0.168 4.507 4.340 -0.001 0.000 0.290 97 L C 0.517 177.288 176.870 -0.165 0.000 1.044 97 L CA -0.353 54.253 54.840 -0.390 0.000 0.810 97 L CB 1.502 43.014 42.059 -0.912 0.000 1.193 97 L HN 0.585 nan 8.230 nan 0.000 0.425 98 S N 1.002 116.689 115.700 -0.023 0.000 2.877 98 S HA 0.160 4.629 4.470 -0.001 0.000 0.230 98 S C 0.479 175.201 174.600 0.203 0.000 0.999 98 S CA -0.083 58.160 58.200 0.072 0.000 0.866 98 S CB 0.349 63.535 63.200 -0.023 0.000 0.819 98 S HN 0.637 nan 8.310 nan 0.000 0.607 99 N N 3.254 122.074 118.700 0.199 0.000 2.589 99 N HA 0.313 5.052 4.740 -0.001 0.000 0.232 99 N C -3.169 172.250 175.510 -0.151 0.000 1.015 99 N CA -1.300 51.794 53.050 0.072 0.000 0.931 99 N CB 0.865 39.370 38.487 0.030 0.000 1.150 99 N HN 0.145 nan 8.380 nan 0.000 0.512 100 P HA 0.054 nan 4.420 nan 0.000 0.260 100 P C 0.177 177.276 177.300 -0.336 0.000 1.207 100 P CA 0.206 62.843 63.100 -0.772 0.000 0.780 100 P CB 0.393 31.893 31.700 -0.333 0.000 0.789 101 I N 5.129 125.516 120.570 -0.305 0.000 2.308 101 I HA 0.126 4.295 4.170 -0.001 0.000 0.293 101 I C 0.853 177.041 176.117 0.118 0.000 1.078 101 I CA -0.193 61.063 61.300 -0.072 0.000 1.292 101 I CB 0.073 38.026 38.000 -0.078 0.000 1.423 101 I HN 0.207 nan 8.210 nan 0.000 0.493 102 M N 6.604 126.263 119.600 0.099 0.000 2.241 102 M HA 0.254 4.733 4.480 -0.001 0.000 0.335 102 M C 0.670 176.984 176.300 0.024 0.000 1.122 102 M CA -0.135 55.216 55.300 0.085 0.000 1.164 102 M CB 0.338 32.949 32.600 0.017 0.000 1.459 102 M HN 0.532 nan 8.290 nan 0.000 0.461 103 R N 0.000 120.298 120.500 -0.338 0.000 2.786 103 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 103 R CA 0.000 55.802 56.100 -0.496 0.000 0.921 103 R CB 0.000 29.774 30.300 -0.876 0.000 0.687 103 R HN 0.000 nan 8.270 nan 0.000 0.535