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 1x0g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVELTPAAIQ ELERLQXXXX XXXXXXILRI QVQPSECGDW RYDLALVAEP DATA SEQUENCE KPTDLLTQSQ GWTIAIAAEA AELLRGLRVD YIEDLMGGAF RFHNPNASQT DATA SEQUENCE CGCGMAFRVS RS 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 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 V N 1.415 121.340 119.914 0.019 0.000 2.888 2 V HA 0.487 4.607 4.120 -0.000 0.000 0.309 2 V C -1.328 174.775 176.094 0.016 0.000 1.114 2 V CA -0.555 61.757 62.300 0.019 0.000 0.940 2 V CB 2.344 34.181 31.823 0.023 0.000 1.021 2 V HN 0.256 nan 8.190 nan 0.000 0.426 3 E N 3.071 123.277 120.200 0.010 0.000 2.312 3 E HA 0.745 5.095 4.350 -0.000 0.000 0.267 3 E C -1.652 174.940 176.600 -0.015 0.000 0.894 3 E CA -0.772 55.629 56.400 0.002 0.000 0.773 3 E CB 2.844 32.546 29.700 0.004 0.000 1.241 3 E HN 0.437 nan 8.360 nan 0.000 0.432 4 L N 1.313 122.519 121.223 -0.029 0.000 2.365 4 L HA 0.402 4.742 4.340 -0.000 0.000 0.273 4 L C 0.167 177.011 176.870 -0.043 0.000 1.000 4 L CA -0.942 53.865 54.840 -0.056 0.000 0.819 4 L CB 1.955 43.949 42.059 -0.109 0.000 1.284 4 L HN 0.606 nan 8.230 nan 0.000 0.418 5 T N -1.100 113.433 114.554 -0.036 0.000 2.918 5 T HA 0.187 4.537 4.350 -0.000 0.000 0.302 5 T C -1.879 172.798 174.700 -0.039 0.000 1.045 5 T CA -1.405 60.678 62.100 -0.028 0.000 1.114 5 T CB 1.007 69.864 68.868 -0.019 0.000 0.965 5 T HN 0.350 nan 8.240 nan 0.000 0.540 6 P HA -0.147 nan 4.420 nan 0.000 0.217 6 P C 1.565 178.844 177.300 -0.034 0.000 1.148 6 P CA 1.589 64.671 63.100 -0.030 0.000 0.834 6 P CB -0.236 31.456 31.700 -0.014 0.000 0.783 7 A N -0.187 122.621 122.820 -0.020 0.000 1.873 7 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 7 A C 2.334 179.917 177.584 -0.002 0.000 1.186 7 A CA 2.037 54.074 52.037 0.001 0.000 0.616 7 A CB -1.530 17.478 19.000 0.014 0.000 0.823 7 A HN 0.204 nan 8.150 nan 0.000 0.442 8 A N 0.483 123.303 122.820 -0.000 0.000 1.858 8 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 8 A C 1.964 179.480 177.584 -0.113 0.000 1.190 8 A CA 1.634 53.681 52.037 0.017 0.000 0.617 8 A CB -0.671 18.371 19.000 0.069 0.000 0.827 8 A HN 0.446 nan 8.150 nan 0.000 0.443 9 I N -0.300 120.140 120.570 -0.216 0.000 2.227 9 I HA -0.327 3.843 4.170 -0.000 0.000 0.250 9 I C 2.503 178.467 176.117 -0.255 0.000 1.087 9 I CA 2.229 63.297 61.300 -0.386 0.000 1.352 9 I CB -1.315 36.539 38.000 -0.243 0.000 1.043 9 I HN 0.561 nan 8.210 nan 0.000 0.425 10 Q N 0.029 119.745 119.800 -0.140 0.000 2.349 10 Q HA -0.129 4.211 4.340 -0.000 0.000 0.209 10 Q C 2.020 177.948 176.000 -0.120 0.000 0.920 10 Q CA 0.308 56.064 55.803 -0.078 0.000 0.901 10 Q CB 0.399 29.113 28.738 -0.041 0.000 1.021 10 Q HN 0.350 nan 8.270 nan 0.000 0.519 11 E N 0.896 120.958 120.200 -0.230 0.000 2.160 11 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 11 E C 1.542 178.012 176.600 -0.216 0.000 0.991 11 E CA 1.027 57.177 56.400 -0.417 0.000 0.810 11 E CB -0.236 28.792 29.700 -1.120 0.000 0.742 11 E HN 0.367 nan 8.360 nan 0.000 0.466 12 L N 0.519 121.652 121.223 -0.150 0.000 2.551 12 L HA 0.026 4.366 4.340 -0.000 0.000 0.228 12 L C 0.133 177.067 176.870 0.108 0.000 1.153 12 L CA 0.435 55.212 54.840 -0.106 0.000 0.851 12 L CB -0.212 41.528 42.059 -0.532 0.000 0.959 12 L HN 0.067 nan 8.230 nan 0.000 0.451 13 E N 0.366 120.618 120.200 0.088 0.000 2.044 13 E HA 0.289 4.639 4.350 -0.000 0.000 0.282 13 E C 0.435 177.065 176.600 0.049 0.000 1.031 13 E CA -0.106 56.374 56.400 0.133 0.000 0.824 13 E CB 0.906 30.692 29.700 0.142 0.000 1.076 13 E HN 0.075 nan 8.360 nan 0.000 0.395 14 R N 2.382 122.923 120.500 0.068 0.000 2.293 14 R HA -0.044 4.296 4.340 -0.000 0.000 0.037 14 R C -0.805 175.546 176.300 0.086 0.000 0.578 14 R CA 0.120 56.250 56.100 0.049 0.000 1.588 14 R CB -0.978 29.343 30.300 0.035 0.000 0.845 14 R HN 0.524 nan 8.270 nan 0.000 0.563 15 L N 4.284 125.578 121.223 0.120 0.000 2.869 15 L HA 0.152 4.492 4.340 -0.000 0.000 0.240 15 L C -0.076 176.830 176.870 0.059 0.000 1.448 15 L CA 0.800 55.697 54.840 0.096 0.000 1.158 15 L CB -0.998 41.124 42.059 0.104 0.000 1.497 15 L HN 0.341 nan 8.230 nan 0.000 0.447 28 L N 5.215 126.630 121.223 0.319 0.000 2.346 28 L HA 0.826 5.166 4.340 -0.000 0.000 0.274 28 L C -0.510 176.423 176.870 0.105 0.000 1.007 28 L CA -0.330 54.647 54.840 0.228 0.000 0.818 28 L CB 1.690 43.859 42.059 0.183 0.000 1.284 28 L HN 0.711 nan 8.230 nan 0.000 0.424 29 R N 4.925 125.462 120.500 0.061 0.000 2.435 29 R HA 0.619 4.959 4.340 -0.000 0.000 0.308 29 R C -1.582 174.735 176.300 0.028 0.000 0.975 29 R CA -0.406 55.719 56.100 0.041 0.000 0.867 29 R CB 0.841 31.163 30.300 0.036 0.000 1.171 29 R HN 0.730 nan 8.270 nan 0.000 0.470 30 I N 5.075 125.665 120.570 0.032 0.000 2.331 30 I HA 0.267 4.437 4.170 -0.000 0.000 0.292 30 I C 0.145 176.280 176.117 0.031 0.000 0.998 30 I CA -0.130 61.197 61.300 0.045 0.000 1.267 30 I CB 1.522 39.560 38.000 0.065 0.000 1.386 30 I HN 0.685 nan 8.210 nan 0.000 0.476 31 Q N 6.291 126.107 119.800 0.027 0.000 2.857 31 Q HA 0.789 5.129 4.340 -0.000 0.000 0.319 31 Q C -1.623 174.357 176.000 -0.033 0.000 0.963 31 Q CA -0.871 54.922 55.803 -0.017 0.000 0.770 31 Q CB 2.482 31.206 28.738 -0.024 0.000 1.492 31 Q HN 0.416 nan 8.270 nan 0.000 0.493 32 V N -1.784 118.064 119.914 -0.110 0.000 3.001 32 V HA 0.749 4.869 4.120 -0.000 0.000 0.314 32 V C -1.124 174.981 176.094 0.018 0.000 1.099 32 V CA -0.663 61.568 62.300 -0.115 0.000 0.989 32 V CB 1.481 33.073 31.823 -0.385 0.000 1.040 32 V HN 1.015 nan 8.190 nan 0.000 0.434 33 Q N 1.270 121.154 119.800 0.141 0.000 2.456 33 Q HA 0.709 5.049 4.340 -0.000 0.000 0.283 33 Q C -3.130 173.030 176.000 0.267 0.000 1.084 33 Q CA -2.236 53.699 55.803 0.221 0.000 0.801 33 Q CB 2.303 31.099 28.738 0.097 0.000 1.434 33 Q HN 0.495 nan 8.270 nan 0.000 0.419 34 P HA 0.012 nan 4.420 nan 0.000 0.266 34 P C -0.936 176.275 177.300 -0.148 0.000 1.195 34 P CA 0.298 63.280 63.100 -0.196 0.000 0.768 34 P CB 0.803 32.378 31.700 -0.208 0.000 0.838 35 S N 0.570 116.132 115.700 -0.231 0.000 2.588 35 S HA 0.345 4.815 4.470 -0.000 0.000 0.275 35 S C 0.733 175.240 174.600 -0.155 0.000 1.130 35 S CA -0.716 57.397 58.200 -0.146 0.000 0.855 35 S CB 1.617 64.750 63.200 -0.111 0.000 1.116 35 S HN 0.288 nan 8.310 nan 0.000 0.472 36 E N 0.594 120.735 120.200 -0.097 0.000 2.007 36 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 36 E C 0.548 177.098 176.600 -0.083 0.000 0.999 36 E CA 1.031 57.380 56.400 -0.085 0.000 0.811 36 E CB -0.619 29.050 29.700 -0.052 0.000 0.762 36 E HN 0.696 nan 8.360 nan 0.000 0.450 37 C N 1.672 120.938 119.300 -0.057 0.000 2.634 37 C HA 0.375 4.834 4.460 -0.000 0.000 0.418 37 C C 1.445 176.384 174.990 -0.085 0.000 1.373 37 C CA 0.411 59.402 59.018 -0.045 0.000 1.756 37 C CB -1.159 26.578 27.740 -0.005 0.000 2.589 37 C HN 0.668 nan 8.230 nan 0.000 0.602 38 G N 4.371 113.116 108.800 -0.091 0.000 2.569 38 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.259 38 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.259 38 G C 0.118 174.859 174.900 -0.265 0.000 1.263 38 G CA 0.706 45.723 45.100 -0.138 0.000 0.928 38 G HN 0.607 nan 8.290 nan 0.000 0.572 39 D N -1.092 119.056 120.400 -0.419 0.000 2.525 39 D HA 0.218 4.858 4.640 -0.000 0.000 0.248 39 D C 0.481 176.226 176.300 -0.926 0.000 1.000 39 D CA 0.780 54.351 54.000 -0.716 0.000 0.923 39 D CB 0.252 40.523 40.800 -0.883 0.000 1.101 39 D HN 0.413 nan 8.370 nan 0.000 0.493 40 W N 1.023 121.935 121.300 -0.648 0.000 2.785 40 W HA 0.483 5.143 4.660 -0.000 0.000 0.333 40 W C 0.128 176.281 176.519 -0.611 0.000 1.062 40 W CA -1.017 55.902 57.345 -0.710 0.000 1.233 40 W CB 1.949 30.697 29.460 -1.187 0.000 1.413 40 W HN -0.479 nan 8.180 nan 0.000 0.489 41 R N 2.563 123.008 120.500 -0.092 0.000 2.494 41 R HA 0.355 4.695 4.340 -0.000 0.000 0.305 41 R C -1.030 175.202 176.300 -0.112 0.000 0.959 41 R CA -0.864 55.182 56.100 -0.090 0.000 0.864 41 R CB 1.053 31.348 30.300 -0.007 0.000 1.159 41 R HN 0.579 nan 8.270 nan 0.000 0.446 42 Y N 1.444 121.708 120.300 -0.061 0.000 2.702 42 Y HA -0.024 4.526 4.550 0.000 0.000 0.336 42 Y C 0.604 176.462 175.900 -0.071 0.000 1.235 42 Y CA 0.392 58.390 58.100 -0.170 0.000 1.492 42 Y CB 0.324 38.407 38.460 -0.628 0.000 1.308 42 Y HN 0.509 nan 8.280 nan 0.000 0.589 43 D N 2.966 123.423 120.400 0.095 0.000 2.502 43 D HA 0.477 5.117 4.640 -0.000 0.000 0.249 43 D C -1.551 174.787 176.300 0.063 0.000 1.092 43 D CA -0.426 53.617 54.000 0.072 0.000 0.839 43 D CB 0.780 41.608 40.800 0.047 0.000 1.264 43 D HN 0.476 nan 8.370 nan 0.000 0.511 44 L N 2.811 124.063 121.223 0.048 0.000 2.349 44 L HA 0.823 5.163 4.340 -0.000 0.000 0.278 44 L C -0.523 176.344 176.870 -0.006 0.000 0.996 44 L CA -0.862 53.975 54.840 -0.006 0.000 0.825 44 L CB 1.683 43.683 42.059 -0.099 0.000 1.243 44 L HN 0.526 nan 8.230 nan 0.000 0.412 45 A N 4.341 127.163 122.820 0.003 0.000 2.454 45 A HA 0.816 5.136 4.320 -0.000 0.000 0.302 45 A C -1.020 176.589 177.584 0.042 0.000 1.079 45 A CA -0.585 51.466 52.037 0.022 0.000 0.731 45 A CB 1.565 20.583 19.000 0.030 0.000 1.299 45 A HN 0.645 nan 8.150 nan 0.000 0.413 46 L N 1.943 123.203 121.223 0.062 0.000 2.276 46 L HA 0.590 4.930 4.340 -0.000 0.000 0.286 46 L C -0.213 176.696 176.870 0.065 0.000 1.061 46 L CA -0.656 54.245 54.840 0.102 0.000 0.807 46 L CB 1.182 43.308 42.059 0.113 0.000 1.177 46 L HN 0.629 nan 8.230 nan 0.000 0.429 47 V N -0.001 119.947 119.914 0.056 0.000 2.962 47 V HA 0.673 4.793 4.120 -0.000 0.000 0.313 47 V C 0.511 176.604 176.094 -0.001 0.000 1.099 47 V CA -0.386 61.929 62.300 0.025 0.000 0.971 47 V CB 1.669 33.506 31.823 0.024 0.000 1.028 47 V HN 0.739 nan 8.190 nan 0.000 0.430 48 A N 1.696 124.512 122.820 -0.007 0.000 2.014 48 A HA 0.197 4.517 4.320 -0.000 0.000 0.218 48 A C 0.884 178.453 177.584 -0.025 0.000 1.163 48 A CA 1.713 53.736 52.037 -0.023 0.000 0.652 48 A CB -0.327 18.663 19.000 -0.017 0.000 0.808 48 A HN 1.165 nan 8.150 nan 0.000 0.449 49 E N -0.654 119.540 120.200 -0.010 0.000 2.372 49 E HA 0.446 4.796 4.350 -0.000 0.000 0.279 49 E C -3.125 173.475 176.600 -0.002 0.000 0.946 49 E CA -1.999 54.395 56.400 -0.011 0.000 0.769 49 E CB 1.970 31.664 29.700 -0.011 0.000 1.230 49 E HN 0.028 nan 8.360 nan 0.000 0.442 50 P HA 0.131 nan 4.420 nan 0.000 0.279 50 P C -0.813 176.488 177.300 0.002 0.000 1.239 50 P CA -0.406 62.698 63.100 0.005 0.000 0.789 50 P CB 0.799 32.503 31.700 0.007 0.000 0.933 51 K N 3.500 123.902 120.400 0.003 0.000 2.559 51 K HA -0.079 4.241 4.320 -0.000 0.000 0.279 51 K C -1.461 175.139 176.600 -0.000 0.000 0.967 51 K CA -0.649 55.638 56.287 0.001 0.000 1.000 51 K CB -0.014 32.486 32.500 -0.000 0.000 0.890 51 K HN 0.268 nan 8.250 nan 0.000 0.501 52 P HA -0.107 nan 4.420 nan 0.000 0.222 52 P C 0.477 177.776 177.300 -0.001 0.000 1.147 52 P CA 1.240 64.340 63.100 -0.002 0.000 0.790 52 P CB 0.220 31.919 31.700 -0.002 0.000 0.780 53 T N -5.185 109.368 114.554 -0.002 0.000 3.145 53 T HA 0.127 4.477 4.350 -0.000 0.000 0.255 53 T C 0.372 175.070 174.700 -0.003 0.000 1.039 53 T CA -0.441 61.657 62.100 -0.003 0.000 0.928 53 T CB -0.539 68.326 68.868 -0.005 0.000 1.029 53 T HN -0.076 nan 8.240 nan 0.000 0.554 54 D N 1.767 122.166 120.400 -0.001 0.000 2.400 54 D HA 0.194 4.834 4.640 -0.000 0.000 0.238 54 D C -0.095 176.207 176.300 0.003 0.000 1.157 54 D CA -0.113 53.888 54.000 0.001 0.000 0.889 54 D CB 0.991 41.794 40.800 0.006 0.000 1.199 54 D HN 0.284 nan 8.370 nan 0.000 0.436 55 L N 2.062 123.287 121.223 0.004 0.000 2.259 55 L HA 0.234 4.574 4.340 -0.000 0.000 0.288 55 L C -0.059 176.819 176.870 0.014 0.000 1.051 55 L CA -0.399 54.446 54.840 0.007 0.000 0.824 55 L CB 0.331 42.392 42.059 0.004 0.000 1.206 55 L HN 0.064 nan 8.230 nan 0.000 0.429 56 L N 3.394 124.627 121.223 0.016 0.000 2.334 56 L HA 0.603 4.943 4.340 -0.000 0.000 0.277 56 L C 0.158 177.045 176.870 0.028 0.000 1.075 56 L CA -0.469 54.385 54.840 0.024 0.000 0.804 56 L CB 1.406 43.477 42.059 0.020 0.000 1.174 56 L HN 0.542 nan 8.230 nan 0.000 0.438 57 T N -1.153 113.425 114.554 0.039 0.000 2.916 57 T HA 0.423 4.773 4.350 -0.000 0.000 0.298 57 T C -0.468 174.267 174.700 0.058 0.000 1.031 57 T CA -0.982 61.142 62.100 0.041 0.000 0.993 57 T CB 2.268 71.157 68.868 0.035 0.000 1.045 57 T HN 0.275 nan 8.240 nan 0.000 0.454 58 Q N 1.477 121.308 119.800 0.052 0.000 2.368 58 Q HA 0.609 4.949 4.340 -0.000 0.000 0.237 58 Q C -0.119 175.924 176.000 0.072 0.000 0.987 58 Q CA 0.146 55.989 55.803 0.066 0.000 0.896 58 Q CB 1.166 29.932 28.738 0.046 0.000 1.241 58 Q HN 1.149 nan 8.270 nan 0.000 0.485 59 S N 0.988 116.745 115.700 0.096 0.000 2.532 59 S HA 0.162 4.632 4.470 -0.000 0.000 0.184 59 S C -1.147 173.512 174.600 0.099 0.000 0.639 59 S CA -0.412 57.834 58.200 0.077 0.000 0.834 59 S CB -0.641 62.589 63.200 0.051 0.000 1.421 59 S HN 0.695 nan 8.310 nan 0.000 0.444 60 Q N 1.264 121.123 119.800 0.098 0.000 2.408 60 Q HA -0.071 4.269 4.340 -0.000 0.000 0.284 60 Q C 0.920 177.044 176.000 0.207 0.000 1.345 60 Q CA 1.065 56.941 55.803 0.122 0.000 0.713 60 Q CB -1.720 27.075 28.738 0.095 0.000 1.122 60 Q HN 2.507 nan 8.270 nan 0.000 0.394 61 G N -1.039 107.846 108.800 0.140 0.000 2.337 61 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.290 61 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.290 61 G C -0.341 174.626 174.900 0.112 0.000 1.003 61 G CA 0.805 45.966 45.100 0.103 0.000 0.825 61 G HN 0.406 nan 8.290 nan 0.000 0.509 62 W N -0.523 120.776 121.300 -0.000 0.000 2.606 62 W HA 0.633 5.293 4.660 -0.000 0.000 0.332 62 W C 0.482 176.999 176.519 -0.003 0.000 1.052 62 W CA -0.416 56.928 57.345 -0.002 0.000 1.223 62 W CB 1.549 31.009 29.460 -0.002 0.000 1.383 62 W HN 0.049 nan 8.180 nan 0.000 0.524 63 T N 5.050 119.699 114.554 0.158 0.000 2.875 63 T HA 0.503 4.853 4.350 -0.000 0.000 0.284 63 T C -0.439 174.373 174.700 0.186 0.000 0.995 63 T CA -0.512 61.663 62.100 0.126 0.000 1.060 63 T CB 0.649 69.541 68.868 0.040 0.000 0.967 63 T HN -0.004 nan 8.240 nan 0.000 0.476 64 I N 2.500 123.148 120.570 0.130 0.000 2.389 64 I HA 0.481 4.651 4.170 -0.000 0.000 0.288 64 I C 0.119 176.276 176.117 0.067 0.000 0.999 64 I CA -1.121 60.243 61.300 0.108 0.000 1.129 64 I CB 0.977 39.025 38.000 0.081 0.000 1.288 64 I HN 0.699 nan 8.210 nan 0.000 0.444 65 A N 7.968 130.825 122.820 0.060 0.000 2.322 65 A HA 0.687 5.007 4.320 -0.000 0.000 0.327 65 A C -0.311 177.290 177.584 0.029 0.000 1.394 65 A CA -0.382 51.678 52.037 0.038 0.000 0.921 65 A CB -0.050 18.971 19.000 0.035 0.000 1.153 65 A HN 0.579 nan 8.150 nan 0.000 0.523 66 I N 2.503 123.085 120.570 0.021 0.000 2.342 66 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 66 I C 0.985 177.101 176.117 -0.002 0.000 1.010 66 I CA 0.320 61.626 61.300 0.011 0.000 1.308 66 I CB 1.686 39.693 38.000 0.011 0.000 1.400 66 I HN 0.677 nan 8.210 nan 0.000 0.488 67 A N 5.112 127.924 122.820 -0.012 0.000 2.488 67 A HA 0.459 4.779 4.320 -0.000 0.000 0.249 67 A C 1.410 178.972 177.584 -0.037 0.000 1.083 67 A CA 0.309 52.331 52.037 -0.025 0.000 0.768 67 A CB 0.272 19.251 19.000 -0.035 0.000 1.017 67 A HN 0.964 nan 8.150 nan 0.000 0.496 68 A N 2.047 124.850 122.820 -0.029 0.000 1.933 68 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 68 A C 1.914 179.473 177.584 -0.042 0.000 1.175 68 A CA 1.629 53.649 52.037 -0.028 0.000 0.628 68 A CB -0.414 18.575 19.000 -0.018 0.000 0.814 68 A HN 0.950 nan 8.150 nan 0.000 0.444 69 E N 0.216 120.384 120.200 -0.053 0.000 2.265 69 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 69 E C 1.488 178.021 176.600 -0.111 0.000 0.996 69 E CA 1.285 57.644 56.400 -0.069 0.000 0.832 69 E CB -0.315 29.344 29.700 -0.069 0.000 0.756 69 E HN 0.518 nan 8.360 nan 0.000 0.491 70 A N 0.773 123.518 122.820 -0.125 0.000 2.348 70 A HA 0.569 4.889 4.320 -0.000 0.000 0.224 70 A C 2.241 179.760 177.584 -0.108 0.000 1.227 70 A CA 0.635 52.565 52.037 -0.178 0.000 0.885 70 A CB -0.002 18.868 19.000 -0.217 0.000 0.933 70 A HN 0.311 nan 8.150 nan 0.000 0.506 71 A N 0.943 123.724 122.820 -0.065 0.000 1.894 71 A HA -0.322 3.998 4.320 -0.000 0.000 0.220 71 A C 1.836 179.401 177.584 -0.032 0.000 1.237 71 A CA 2.148 54.164 52.037 -0.036 0.000 0.660 71 A CB -0.759 18.227 19.000 -0.024 0.000 0.835 71 A HN 0.608 nan 8.150 nan 0.000 0.461 72 E N -0.723 119.456 120.200 -0.035 0.000 2.097 72 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 72 E C 1.874 178.468 176.600 -0.010 0.000 1.000 72 E CA 1.429 57.819 56.400 -0.017 0.000 0.804 72 E CB -0.285 29.407 29.700 -0.014 0.000 0.740 72 E HN 0.683 nan 8.360 nan 0.000 0.454 73 L N 0.099 121.297 121.223 -0.042 0.000 2.478 73 L HA -0.043 4.297 4.340 -0.000 0.000 0.223 73 L C 1.813 178.679 176.870 -0.006 0.000 1.140 73 L CA 0.406 55.247 54.840 0.001 0.000 0.842 73 L CB 0.111 42.102 42.059 -0.114 0.000 0.953 73 L HN 0.149 nan 8.230 nan 0.000 0.452 74 L N -1.748 119.462 121.223 -0.022 0.000 2.878 74 L HA 0.192 4.532 4.340 -0.000 0.000 0.253 74 L C 0.964 177.834 176.870 -0.001 0.000 1.135 74 L CA -0.347 54.487 54.840 -0.009 0.000 0.943 74 L CB 0.286 42.352 42.059 0.012 0.000 1.307 74 L HN 0.010 nan 8.230 nan 0.000 0.545 75 R N 1.455 121.953 120.500 -0.002 0.000 2.486 75 R HA 0.221 4.561 4.340 -0.000 0.000 0.303 75 R C 1.034 177.338 176.300 0.006 0.000 0.958 75 R CA 1.386 57.488 56.100 0.004 0.000 1.077 75 R CB 0.068 30.370 30.300 0.004 0.000 0.921 75 R HN 0.323 nan 8.270 nan 0.000 0.406 76 G N 3.199 112.005 108.800 0.010 0.000 2.163 76 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.213 76 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.213 76 G C -0.300 174.611 174.900 0.018 0.000 0.991 76 G CA -0.129 44.979 45.100 0.013 0.000 0.653 76 G HN 0.550 nan 8.290 nan 0.000 0.518 77 L N 1.086 122.320 121.223 0.019 0.000 2.452 77 L HA 0.727 5.067 4.340 -0.000 0.000 0.267 77 L C 0.620 177.509 176.870 0.033 0.000 1.188 77 L CA -0.104 54.752 54.840 0.027 0.000 0.821 77 L CB 0.474 42.556 42.059 0.039 0.000 1.102 77 L HN 0.220 nan 8.230 nan 0.000 0.470 78 R N 3.584 124.112 120.500 0.046 0.000 2.561 78 R HA 0.654 4.994 4.340 -0.000 0.000 0.297 78 R C -1.704 174.590 176.300 -0.010 0.000 0.969 78 R CA -0.821 55.310 56.100 0.052 0.000 0.879 78 R CB 2.030 32.404 30.300 0.122 0.000 1.178 78 R HN 0.484 nan 8.270 nan 0.000 0.445 79 V N 2.082 121.959 119.914 -0.061 0.000 2.531 79 V HA 0.374 4.494 4.120 -0.000 0.000 0.301 79 V C -0.683 175.333 176.094 -0.130 0.000 1.034 79 V CA -0.800 61.371 62.300 -0.214 0.000 0.865 79 V CB 2.009 33.711 31.823 -0.203 0.000 0.995 79 V HN 0.701 nan 8.190 nan 0.000 0.424 80 D N 1.983 122.270 120.400 -0.188 0.000 2.661 80 D HA 0.437 5.077 4.640 -0.000 0.000 0.228 80 D C -1.842 174.410 176.300 -0.080 0.000 1.183 80 D CA -0.422 53.538 54.000 -0.066 0.000 0.844 80 D CB 2.295 43.092 40.800 -0.003 0.000 1.555 80 D HN 0.434 nan 8.370 nan 0.000 0.453 81 Y N 2.734 122.914 120.300 -0.200 0.000 2.352 81 Y HA 0.666 5.216 4.550 -0.000 0.000 0.339 81 Y C -0.981 174.779 175.900 -0.233 0.000 0.992 81 Y CA -0.660 57.236 58.100 -0.340 0.000 1.100 81 Y CB 0.784 38.980 38.460 -0.439 0.000 1.192 81 Y HN 0.362 nan 8.280 nan 0.000 0.458 82 I N 5.372 125.373 120.570 -0.948 0.000 2.569 82 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 82 I C -1.183 174.470 176.117 -0.774 0.000 1.088 82 I CA -0.893 60.021 61.300 -0.642 0.000 1.047 82 I CB 2.362 40.166 38.000 -0.326 0.000 1.237 82 I HN 0.587 nan 8.210 nan 0.000 0.421 83 E N 5.752 125.652 120.200 -0.499 0.000 2.055 83 E HA 0.237 4.587 4.350 -0.000 0.000 0.274 83 E C -1.169 175.318 176.600 -0.189 0.000 0.949 83 E CA -0.512 55.698 56.400 -0.315 0.000 0.775 83 E CB 0.808 30.405 29.700 -0.172 0.000 1.097 83 E HN 0.593 nan 8.360 nan 0.000 0.404 84 D N 3.097 123.400 120.400 -0.162 0.000 2.658 84 D HA 0.095 4.735 4.640 -0.000 0.000 0.243 84 D C 0.979 177.236 176.300 -0.072 0.000 1.159 84 D CA -0.596 53.341 54.000 -0.105 0.000 1.084 84 D CB 0.091 40.833 40.800 -0.097 0.000 1.227 84 D HN 0.431 nan 8.370 nan 0.000 0.636 85 L N -1.122 120.071 121.223 -0.050 0.000 2.465 85 L HA 0.112 4.452 4.340 -0.000 0.000 0.224 85 L C 2.013 178.866 176.870 -0.029 0.000 1.145 85 L CA 0.676 55.496 54.840 -0.034 0.000 0.834 85 L CB -0.450 41.594 42.059 -0.024 0.000 0.944 85 L HN 0.224 nan 8.230 nan 0.000 0.451 86 M N -0.900 118.680 119.600 -0.034 0.000 2.428 86 M HA 0.248 4.728 4.480 -0.000 0.000 0.239 86 M C 0.920 177.204 176.300 -0.027 0.000 1.121 86 M CA 0.318 55.605 55.300 -0.022 0.000 1.019 86 M CB 0.548 33.140 32.600 -0.013 0.000 1.485 86 M HN 0.315 nan 8.290 nan 0.000 0.484 87 G N -0.194 108.577 108.800 -0.048 0.000 2.352 87 G HA2 0.046 4.006 3.960 -0.000 0.000 0.324 87 G HA3 0.046 4.006 3.960 -0.000 0.000 0.324 87 G C -0.693 174.144 174.900 -0.105 0.000 1.249 87 G CA -0.756 44.314 45.100 -0.050 0.000 1.053 87 G HN 0.387 nan 8.290 nan 0.000 0.492 88 G N -0.718 108.029 108.800 -0.088 0.000 2.416 88 G HA2 1.013 4.973 3.960 -0.000 0.000 0.324 88 G HA3 1.013 4.973 3.960 -0.000 0.000 0.324 88 G C -0.141 174.683 174.900 -0.127 0.000 1.194 88 G CA 0.793 45.778 45.100 -0.193 0.000 0.922 88 G HN 2.206 nan 8.290 nan 0.000 0.467 89 A N 1.686 124.284 122.820 -0.369 0.000 2.599 89 A HA 0.701 5.021 4.320 -0.000 0.000 0.294 89 A C -1.045 176.373 177.584 -0.277 0.000 1.055 89 A CA -0.870 51.100 52.037 -0.111 0.000 0.683 89 A CB 0.625 19.613 19.000 -0.020 0.000 1.278 89 A HN 0.592 nan 8.150 nan 0.000 0.412 90 F N 1.605 121.607 119.950 0.086 0.000 2.496 90 F HA 0.516 5.043 4.527 0.000 0.000 0.344 90 F C 1.370 176.879 175.800 -0.485 0.000 1.155 90 F CA 0.678 58.563 58.000 -0.190 0.000 1.302 90 F CB 0.731 39.577 39.000 -0.256 0.000 1.159 90 F HN 0.443 nan 8.300 nan 0.000 0.595 91 R N 1.915 122.024 120.500 -0.651 0.000 2.795 91 R HA 0.597 4.937 4.340 -0.000 0.000 0.275 91 R C -1.840 173.759 176.300 -1.168 0.000 0.981 91 R CA -1.050 54.645 56.100 -0.675 0.000 0.917 91 R CB 1.829 31.918 30.300 -0.352 0.000 1.202 91 R HN 0.505 nan 8.270 nan 0.000 0.469 92 F N 1.168 120.747 119.950 -0.617 0.000 2.557 92 F HA 0.357 4.884 4.527 0.000 0.000 0.316 92 F C 0.182 175.529 175.800 -0.756 0.000 1.141 92 F CA -0.740 56.851 58.000 -0.682 0.000 0.922 92 F CB 1.800 40.349 39.000 -0.750 0.000 1.194 92 F HN 0.284 nan 8.300 nan 0.000 0.443 93 H N 2.059 121.147 119.070 0.030 0.000 2.736 93 H HA 0.213 4.769 4.556 -0.000 0.000 0.271 93 H C -0.971 174.357 175.328 -0.001 0.000 1.184 93 H CA -0.607 55.450 56.048 0.015 0.000 1.378 93 H CB 1.231 30.986 29.762 -0.012 0.000 1.428 93 H HN 0.413 nan 8.280 nan 0.000 0.500 94 N N 4.129 122.852 118.700 0.039 0.000 2.462 94 N HA 0.147 4.887 4.740 -0.000 0.000 0.242 94 N C -1.833 173.664 175.510 -0.021 0.000 1.010 94 N CA -2.269 50.757 53.050 -0.040 0.000 0.939 94 N CB 1.665 40.021 38.487 -0.218 0.000 1.127 94 N HN 0.173 nan 8.380 nan 0.000 0.509 95 P HA 0.026 nan 4.420 nan 0.000 0.226 95 P C 0.388 177.697 177.300 0.014 0.000 1.153 95 P CA 0.779 63.889 63.100 0.017 0.000 0.777 95 P CB 0.433 32.144 31.700 0.019 0.000 0.794 96 N N -0.107 118.588 118.700 -0.007 0.000 2.463 96 N HA 0.041 4.781 4.740 -0.000 0.000 0.181 96 N C 0.725 176.279 175.510 0.073 0.000 1.078 96 N CA 0.153 53.221 53.050 0.029 0.000 0.902 96 N CB -0.127 38.380 38.487 0.034 0.000 0.970 96 N HN 0.069 nan 8.380 nan 0.000 0.451 97 A N 1.295 124.130 122.820 0.025 0.000 2.522 97 A HA 0.147 4.467 4.320 -0.000 0.000 0.256 97 A C 1.300 178.970 177.584 0.142 0.000 1.086 97 A CA -0.030 52.089 52.037 0.136 0.000 0.763 97 A CB 0.162 19.200 19.000 0.062 0.000 1.024 97 A HN 0.281 nan 8.150 nan 0.000 0.502 98 S N 1.543 117.349 115.700 0.177 0.000 2.548 98 S HA 0.217 4.687 4.470 -0.000 0.000 0.215 98 S C 0.478 175.149 174.600 0.118 0.000 0.976 98 S CA 0.297 58.571 58.200 0.123 0.000 0.908 98 S CB 0.007 63.270 63.200 0.106 0.000 0.781 98 S HN 0.797 nan 8.310 nan 0.000 0.519 99 Q N 0.498 120.392 119.800 0.156 0.000 2.438 99 Q HA 0.399 4.739 4.340 -0.000 0.000 0.272 99 Q C -1.725 174.388 176.000 0.188 0.000 0.994 99 Q CA -0.450 55.432 55.803 0.131 0.000 0.887 99 Q CB 2.359 31.154 28.738 0.095 0.000 1.432 99 Q HN 0.491 nan 8.270 nan 0.000 0.392 100 T N -2.110 112.543 114.554 0.165 0.000 2.908 100 T HA 0.659 5.009 4.350 -0.000 0.000 0.290 100 T C 0.697 175.481 174.700 0.141 0.000 1.034 100 T CA -0.810 61.411 62.100 0.203 0.000 1.010 100 T CB 0.631 69.615 68.868 0.193 0.000 1.068 100 T HN 0.843 nan 8.240 nan 0.000 0.481 101 C N 0.921 120.302 119.300 0.136 0.000 2.713 101 C HA 0.699 5.159 4.460 -0.000 0.000 0.330 101 C C 2.535 177.581 174.990 0.093 0.000 1.416 101 C CA 0.146 59.218 59.018 0.091 0.000 2.351 101 C CB -1.165 26.623 27.740 0.081 0.000 2.388 101 C HN 1.125 nan 8.230 nan 0.000 0.729 102 G N -0.343 108.499 108.800 0.069 0.000 2.505 102 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 102 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 102 G C 1.403 176.348 174.900 0.075 0.000 1.145 102 G CA 1.866 47.003 45.100 0.063 0.000 0.761 102 G HN 1.395 nan 8.290 nan 0.000 0.571 103 C N -1.582 117.772 119.300 0.091 0.000 2.563 103 C HA 0.598 5.058 4.460 -0.000 0.000 0.268 103 C C 2.329 177.403 174.990 0.140 0.000 1.365 103 C CA 0.138 59.217 59.018 0.100 0.000 1.754 103 C CB -0.309 27.493 27.740 0.104 0.000 1.932 103 C HN 1.367 nan 8.230 nan 0.000 0.536 104 G N 0.890 109.794 108.800 0.172 0.000 2.213 104 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.236 104 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.236 104 G C 0.644 175.757 174.900 0.356 0.000 0.991 104 G CA 0.526 45.764 45.100 0.231 0.000 0.629 104 G HN 0.514 nan 8.290 nan 0.000 0.517 105 M N 0.734 120.526 119.600 0.320 0.000 2.502 105 M HA 0.488 4.968 4.480 -0.000 0.000 0.243 105 M C 1.066 177.544 176.300 0.298 0.000 1.130 105 M CA 1.097 56.607 55.300 0.350 0.000 1.055 105 M CB 0.569 33.352 32.600 0.305 0.000 1.457 105 M HN 0.552 nan 8.290 nan 0.000 0.488 106 A N 0.662 123.630 122.820 0.247 0.000 2.386 106 A HA 0.786 5.106 4.320 -0.000 0.000 0.311 106 A C -0.887 176.858 177.584 0.268 0.000 1.068 106 A CA -0.707 51.420 52.037 0.149 0.000 0.743 106 A CB 0.926 19.948 19.000 0.036 0.000 1.258 106 A HN 0.360 nan 8.150 nan 0.000 0.429 107 F N 0.375 120.308 119.950 -0.029 0.000 2.824 107 F HA 0.931 5.458 4.527 0.000 0.000 0.330 107 F C -0.303 175.517 175.800 0.033 0.000 1.175 107 F CA -1.252 56.762 58.000 0.023 0.000 0.974 107 F CB 1.390 40.420 39.000 0.051 0.000 1.430 107 F HN 0.738 nan 8.300 nan 0.000 0.507 108 R N 0.730 121.329 120.500 0.164 0.000 2.707 108 R HA 0.776 5.116 4.340 -0.000 0.000 0.272 108 R C -1.678 174.786 176.300 0.273 0.000 1.011 108 R CA -0.902 55.233 56.100 0.058 0.000 0.893 108 R CB 1.925 32.204 30.300 -0.036 0.000 1.233 108 R HN 0.934 nan 8.270 nan 0.000 0.464 109 V N -1.359 118.703 119.914 0.246 0.000 3.234 109 V HA 0.668 4.788 4.120 -0.000 0.000 0.317 109 V C 0.292 176.467 176.094 0.135 0.000 1.147 109 V CA -0.867 61.574 62.300 0.235 0.000 1.037 109 V CB 1.633 33.610 31.823 0.256 0.000 1.148 109 V HN 0.961 nan 8.190 nan 0.000 0.455 110 S N 0.385 116.149 115.700 0.108 0.000 2.565 110 S HA 0.531 5.001 4.470 -0.000 0.000 0.276 110 S C 0.039 174.676 174.600 0.062 0.000 1.326 110 S CA -0.669 57.574 58.200 0.072 0.000 1.045 110 S CB 0.335 63.571 63.200 0.060 0.000 0.918 110 S HN 0.757 nan 8.310 nan 0.000 0.505 111 R N 1.580 122.105 120.500 0.042 0.000 2.623 111 R HA 0.263 4.603 4.340 -0.000 0.000 0.271 111 R C 0.988 177.309 176.300 0.034 0.000 1.043 111 R CA 0.147 56.267 56.100 0.033 0.000 1.083 111 R CB 0.445 30.755 30.300 0.017 0.000 0.974 111 R HN 0.887 nan 8.270 nan 0.000 0.436 112 S N 0.000 115.721 115.700 0.034 0.000 2.498 112 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 112 S CA 0.000 58.218 58.200 0.031 0.000 1.107 112 S CB 0.000 63.221 63.200 0.035 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517