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 1ix2_1_A DATA FIRST_RESID 3 DATA SEQUENCE PELKSSVPQA DSAVAAPEKI QLNFSENLTV KFSGAKLTXT GXKGXSSHSP DATA SEQUENCE XPVAAKVAPG ADPKSXVIIP REPLPAGTYR VDWRAVSSDT HPITGNYTFT DATA SEQUENCE VK 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.441 177.300 0.235 0.000 1.155 3 P CA 0.000 63.183 63.100 0.139 0.000 0.800 3 P CB 0.000 31.761 31.700 0.102 0.000 0.726 4 E N 1.601 121.953 120.200 0.254 0.000 2.314 4 E HA 0.505 4.855 4.350 -0.000 0.000 0.272 4 E C -1.301 175.379 176.600 0.133 0.000 0.884 4 E CA -1.040 55.501 56.400 0.235 0.000 0.753 4 E CB 1.977 31.758 29.700 0.135 0.000 1.213 4 E HN 0.384 nan 8.360 nan 0.000 0.432 5 L N 4.766 125.947 121.223 -0.069 0.000 2.456 5 L HA 0.196 4.536 4.340 -0.000 0.000 0.277 5 L C 0.685 177.356 176.870 -0.333 0.000 1.124 5 L CA 0.656 55.156 54.840 -0.567 0.000 0.880 5 L CB 0.340 41.975 42.059 -0.706 0.000 1.192 5 L HN 0.629 nan 8.230 nan 0.000 0.463 6 K N 2.215 122.403 120.400 -0.354 0.000 2.098 6 K HA 0.118 4.438 4.320 -0.000 0.000 0.203 6 K C 0.291 176.747 176.600 -0.240 0.000 1.051 6 K CA 1.031 57.188 56.287 -0.217 0.000 0.957 6 K CB 0.135 32.539 32.500 -0.161 0.000 0.738 6 K HN 0.819 nan 8.250 nan 0.000 0.447 7 S N -0.490 115.012 115.700 -0.330 0.000 2.611 7 S HA 0.423 4.893 4.470 -0.000 0.000 0.268 7 S C -1.086 173.293 174.600 -0.369 0.000 1.156 7 S CA -0.959 57.060 58.200 -0.300 0.000 0.817 7 S CB 1.907 64.980 63.200 -0.212 0.000 1.122 7 S HN 0.128 nan 8.310 nan 0.000 0.466 8 S N -0.392 115.104 115.700 -0.340 0.000 2.556 8 S HA 0.816 5.286 4.470 -0.000 0.000 0.271 8 S C -1.551 172.901 174.600 -0.246 0.000 1.135 8 S CA -0.799 57.211 58.200 -0.318 0.000 0.858 8 S CB 1.430 64.361 63.200 -0.449 0.000 1.114 8 S HN 1.405 nan 8.310 nan 0.000 0.468 9 V N 2.166 121.972 119.914 -0.181 0.000 2.488 9 V HA 0.477 4.597 4.120 -0.000 0.000 0.293 9 V C -2.717 173.258 176.094 -0.198 0.000 1.027 9 V CA -1.766 60.431 62.300 -0.172 0.000 0.862 9 V CB 1.436 33.179 31.823 -0.133 0.000 1.008 9 V HN 0.794 nan 8.190 nan 0.000 0.428 10 P HA 0.081 nan 4.420 nan 0.000 0.267 10 P C -0.417 176.747 177.300 -0.226 0.000 1.200 10 P CA 0.016 62.925 63.100 -0.318 0.000 0.772 10 P CB 0.520 31.835 31.700 -0.640 0.000 0.855 11 Q N 2.156 121.855 119.800 -0.169 0.000 2.373 11 Q HA 0.382 4.722 4.340 -0.000 0.000 0.255 11 Q C -0.349 175.569 176.000 -0.137 0.000 0.980 11 Q CA -0.686 55.001 55.803 -0.193 0.000 0.882 11 Q CB 0.440 29.106 28.738 -0.121 0.000 1.249 11 Q HN 0.535 nan 8.270 nan 0.000 0.438 12 A N 3.671 126.319 122.820 -0.287 0.000 2.540 12 A HA 0.009 4.329 4.320 -0.000 0.000 0.239 12 A C 0.089 177.730 177.584 0.095 0.000 1.061 12 A CA 0.627 52.614 52.037 -0.083 0.000 0.758 12 A CB -0.004 18.895 19.000 -0.168 0.000 0.991 12 A HN 1.058 nan 8.150 nan 0.000 0.502 13 D N -0.040 120.499 120.400 0.232 0.000 3.079 13 D HA -0.171 4.469 4.640 -0.000 0.000 0.214 13 D C 0.478 176.868 176.300 0.149 0.000 1.145 13 D CA 1.605 55.708 54.000 0.173 0.000 0.958 13 D CB -1.951 38.912 40.800 0.105 0.000 1.117 13 D HN 0.954 nan 8.370 nan 0.000 0.416 14 S N -0.830 114.977 115.700 0.177 0.000 2.652 14 S HA 0.699 5.169 4.470 -0.000 0.000 0.270 14 S C 0.072 174.786 174.600 0.189 0.000 1.243 14 S CA -0.122 58.158 58.200 0.135 0.000 0.999 14 S CB 2.707 65.954 63.200 0.078 0.000 0.973 14 S HN 0.467 nan 8.310 nan 0.000 0.544 15 A N 1.197 124.098 122.820 0.135 0.000 2.340 15 A HA 0.707 5.027 4.320 -0.000 0.000 0.297 15 A C -0.191 177.461 177.584 0.114 0.000 1.195 15 A CA -0.586 51.536 52.037 0.141 0.000 0.769 15 A CB 0.346 19.404 19.000 0.096 0.000 1.163 15 A HN 1.792 nan 8.150 nan 0.000 0.472 16 V N -0.925 119.074 119.914 0.142 0.000 3.167 16 V HA 0.976 5.096 4.120 -0.000 0.000 0.310 16 V C 0.375 176.524 176.094 0.092 0.000 1.207 16 V CA -0.671 61.682 62.300 0.089 0.000 1.059 16 V CB 0.963 32.816 31.823 0.049 0.000 1.079 16 V HN 1.718 nan 8.190 nan 0.000 0.446 17 A N 0.646 123.499 122.820 0.054 0.000 2.425 17 A HA 0.745 5.065 4.320 -0.000 0.000 0.242 17 A C 0.884 178.498 177.584 0.050 0.000 1.077 17 A CA 0.150 52.216 52.037 0.047 0.000 0.781 17 A CB -0.122 18.893 19.000 0.026 0.000 1.020 17 A HN 2.476 nan 8.150 nan 0.000 0.494 18 A N 3.219 126.067 122.820 0.047 0.000 2.573 18 A HA 0.428 4.748 4.320 -0.000 0.000 0.250 18 A C -1.598 175.989 177.584 0.005 0.000 1.049 18 A CA -0.403 51.653 52.037 0.031 0.000 0.767 18 A CB -0.797 18.213 19.000 0.017 0.000 0.965 18 A HN 0.675 nan 8.150 nan 0.000 0.514 19 P HA 0.203 nan 4.420 nan 0.000 0.278 19 P C 0.138 177.416 177.300 -0.037 0.000 1.238 19 P CA -0.269 62.803 63.100 -0.047 0.000 0.794 19 P CB 1.092 32.725 31.700 -0.112 0.000 0.955 20 E N 0.918 121.098 120.200 -0.034 0.000 2.216 20 E HA -0.088 4.261 4.350 -0.000 0.000 0.192 20 E C 0.095 176.681 176.600 -0.024 0.000 0.988 20 E CA 1.054 57.441 56.400 -0.023 0.000 0.834 20 E CB 0.107 29.796 29.700 -0.019 0.000 0.772 20 E HN 0.498 nan 8.360 nan 0.000 0.479 21 K N -0.667 119.712 120.400 -0.036 0.000 2.607 21 K HA 0.381 4.701 4.320 -0.000 0.000 0.287 21 K C -1.335 175.232 176.600 -0.055 0.000 0.996 21 K CA -0.640 55.629 56.287 -0.031 0.000 0.876 21 K CB 0.992 33.480 32.500 -0.020 0.000 1.496 21 K HN -0.228 nan 8.250 nan 0.000 0.415 22 I N 1.508 122.055 120.570 -0.037 0.000 2.362 22 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 22 I C -0.653 175.450 176.117 -0.023 0.000 0.994 22 I CA -0.274 60.995 61.300 -0.052 0.000 1.158 22 I CB 1.287 39.281 38.000 -0.011 0.000 1.315 22 I HN 0.755 nan 8.210 nan 0.000 0.451 23 Q N 6.746 126.516 119.800 -0.051 0.000 2.290 23 Q HA 0.597 4.937 4.340 -0.000 0.000 0.259 23 Q C -1.719 174.230 176.000 -0.085 0.000 0.941 23 Q CA -0.603 55.169 55.803 -0.052 0.000 0.912 23 Q CB 1.655 30.352 28.738 -0.069 0.000 1.244 23 Q HN 0.604 nan 8.270 nan 0.000 0.441 24 L N 4.335 125.509 121.223 -0.081 0.000 2.298 24 L HA 0.496 4.836 4.340 -0.000 0.000 0.284 24 L C -0.707 175.975 176.870 -0.314 0.000 1.013 24 L CA -0.839 53.853 54.840 -0.245 0.000 0.824 24 L CB 1.384 43.368 42.059 -0.125 0.000 1.221 24 L HN 0.588 nan 8.230 nan 0.000 0.418 25 N N 3.853 122.256 118.700 -0.495 0.000 2.424 25 N HA 0.508 5.248 4.740 -0.000 0.000 0.271 25 N C -0.873 174.295 175.510 -0.570 0.000 0.985 25 N CA -0.260 52.581 53.050 -0.349 0.000 0.921 25 N CB 1.887 40.240 38.487 -0.224 0.000 1.149 25 N HN 0.225 nan 8.380 nan 0.000 0.492 26 F N -0.045 119.816 119.950 -0.148 0.000 2.509 26 F HA 0.251 4.778 4.527 -0.000 0.000 0.334 26 F C 2.015 177.765 175.800 -0.085 0.000 1.060 26 F CA -0.830 57.085 58.000 -0.142 0.000 0.997 26 F CB 0.865 39.782 39.000 -0.139 0.000 1.271 26 F HN 0.391 nan 8.300 nan 0.000 0.488 27 S N -1.704 114.080 115.700 0.141 0.000 2.489 27 S HA 0.137 4.607 4.470 -0.000 0.000 0.228 27 S C 0.075 174.716 174.600 0.068 0.000 0.995 27 S CA 0.327 58.569 58.200 0.070 0.000 0.934 27 S CB -0.457 62.778 63.200 0.058 0.000 0.771 27 S HN 0.671 nan 8.310 nan 0.000 0.522 28 E N 0.778 121.033 120.200 0.091 0.000 2.416 28 E HA 0.373 4.723 4.350 -0.000 0.000 0.273 28 E C -1.282 175.342 176.600 0.040 0.000 0.935 28 E CA -1.142 55.289 56.400 0.051 0.000 0.784 28 E CB 0.761 30.486 29.700 0.040 0.000 1.301 28 E HN 0.101 nan 8.360 nan 0.000 0.454 29 N N 1.506 120.216 118.700 0.018 0.000 2.454 29 N HA 0.076 4.816 4.740 -0.000 0.000 0.260 29 N C -0.437 175.060 175.510 -0.022 0.000 1.218 29 N CA 0.368 53.419 53.050 0.002 0.000 0.904 29 N CB 0.396 38.881 38.487 -0.004 0.000 1.065 29 N HN 0.308 nan 8.380 nan 0.000 0.462 30 L N 1.398 122.596 121.223 -0.042 0.000 2.395 30 L HA 0.195 4.535 4.340 -0.000 0.000 0.269 30 L C 0.822 177.647 176.870 -0.076 0.000 1.133 30 L CA -0.165 54.623 54.840 -0.087 0.000 0.812 30 L CB 0.621 42.604 42.059 -0.126 0.000 1.125 30 L HN 0.364 nan 8.230 nan 0.000 0.452 31 T N 2.099 116.606 114.554 -0.078 0.000 3.145 31 T HA 0.127 4.477 4.350 -0.000 0.000 0.348 31 T C 1.396 176.024 174.700 -0.121 0.000 1.299 31 T CA -0.429 61.597 62.100 -0.124 0.000 1.037 31 T CB 0.701 69.502 68.868 -0.111 0.000 1.122 31 T HN 0.356 nan 8.240 nan 0.000 0.600 32 V N 3.467 123.315 119.914 -0.111 0.000 2.469 32 V HA -0.259 3.860 4.120 -0.000 0.000 0.251 32 V C 2.554 178.612 176.094 -0.060 0.000 1.064 32 V CA 1.744 64.003 62.300 -0.069 0.000 1.066 32 V CB -0.580 31.213 31.823 -0.050 0.000 0.667 32 V HN 0.822 nan 8.190 nan 0.000 0.461 33 K N -0.064 120.242 120.400 -0.158 0.000 2.280 33 K HA -0.117 4.203 4.320 -0.000 0.000 0.202 33 K C 1.711 178.360 176.600 0.082 0.000 1.047 33 K CA 1.885 58.093 56.287 -0.132 0.000 0.942 33 K CB -0.382 31.935 32.500 -0.305 0.000 0.739 33 K HN 0.512 nan 8.250 nan 0.000 0.457 34 F N 1.065 121.009 119.950 -0.009 0.000 2.678 34 F HA 0.239 4.766 4.527 -0.000 0.000 0.305 34 F C 0.437 176.233 175.800 -0.008 0.000 1.090 34 F CA -1.169 56.826 58.000 -0.009 0.000 1.272 34 F CB 0.834 39.827 39.000 -0.012 0.000 1.060 34 F HN -0.093 nan 8.300 nan 0.000 0.576 35 S N -0.384 115.407 115.700 0.152 0.000 2.745 35 S HA 0.859 5.329 4.470 -0.000 0.000 0.292 35 S C 0.191 174.847 174.600 0.094 0.000 1.133 35 S CA -0.480 57.774 58.200 0.089 0.000 0.998 35 S CB 1.893 65.095 63.200 0.003 0.000 1.087 35 S HN 0.291 nan 8.310 nan 0.000 0.551 36 G N -0.888 107.980 108.800 0.114 0.000 2.441 36 G HA2 0.674 4.634 3.960 -0.000 0.000 0.294 36 G HA3 0.674 4.634 3.960 -0.000 0.000 0.294 36 G C -2.000 173.007 174.900 0.178 0.000 1.393 36 G CA -0.004 45.169 45.100 0.122 0.000 0.796 36 G HN 1.057 nan 8.290 nan 0.000 0.494 37 A N -0.289 122.626 122.820 0.157 0.000 2.608 37 A HA 0.910 5.230 4.320 -0.000 0.000 0.292 37 A C -0.901 176.761 177.584 0.129 0.000 1.066 37 A CA -0.151 52.001 52.037 0.191 0.000 0.676 37 A CB 1.868 21.010 19.000 0.237 0.000 1.277 37 A HN 1.576 nan 8.150 nan 0.000 0.413 38 K N 0.209 120.680 120.400 0.119 0.000 2.512 38 K HA 0.862 5.182 4.320 -0.000 0.000 0.263 38 K C -1.871 174.780 176.600 0.084 0.000 0.966 38 K CA -0.795 55.542 56.287 0.084 0.000 0.851 38 K CB 2.054 34.589 32.500 0.058 0.000 1.395 38 K HN 0.745 nan 8.250 nan 0.000 0.440 39 L N 0.834 122.106 121.223 0.081 0.000 2.365 39 L HA 0.604 4.944 4.340 -0.000 0.000 0.273 39 L C -1.272 175.653 176.870 0.090 0.000 1.000 39 L CA 0.325 55.224 54.840 0.098 0.000 0.819 39 L CB 2.397 44.528 42.059 0.120 0.000 1.284 39 L HN 0.947 nan 8.230 nan 0.000 0.418 49 S N 0.409 116.002 115.700 -0.178 0.000 2.575 49 S HA 0.169 4.639 4.470 -0.000 0.000 0.215 49 S C 0.385 174.691 174.600 -0.489 0.000 0.966 49 S CA -0.030 57.965 58.200 -0.342 0.000 0.911 49 S CB -0.412 62.523 63.200 -0.440 0.000 0.780 49 S HN 0.714 nan 8.310 nan 0.000 0.514 50 H N 0.971 120.020 119.070 -0.036 0.000 2.512 50 H HA 0.294 4.850 4.556 -0.000 0.000 0.276 50 H C 0.194 175.502 175.328 -0.034 0.000 1.126 50 H CA -0.017 56.011 56.048 -0.033 0.000 1.060 50 H CB 0.192 29.938 29.762 -0.026 0.000 1.646 50 H HN 0.337 nan 8.280 nan 0.000 0.571 51 S N 1.266 116.977 115.700 0.017 0.000 2.128 51 S HA 0.299 4.769 4.470 -0.000 0.000 0.157 51 S C -1.845 172.734 174.600 -0.034 0.000 1.650 51 S CA -1.073 57.128 58.200 0.002 0.000 1.269 51 S CB 1.075 64.275 63.200 0.001 0.000 1.227 51 S HN 0.106 nan 8.310 nan 0.000 0.405 55 V N 0.961 120.912 119.914 0.061 0.000 2.378 55 V HA 0.696 4.816 4.120 -0.000 0.000 0.288 55 V C 0.481 176.612 176.094 0.062 0.000 1.016 55 V CA -0.745 61.603 62.300 0.080 0.000 0.840 55 V CB 1.362 33.266 31.823 0.136 0.000 0.994 55 V HN 0.917 nan 8.190 nan 0.000 0.431 56 A N 4.269 127.118 122.820 0.049 0.000 2.540 56 A HA 0.683 5.003 4.320 -0.000 0.000 0.239 56 A C 0.481 178.091 177.584 0.043 0.000 1.061 56 A CA 0.798 52.860 52.037 0.041 0.000 0.758 56 A CB 0.109 19.129 19.000 0.033 0.000 0.991 56 A HN 1.658 nan 8.150 nan 0.000 0.502 57 A N 2.590 125.436 122.820 0.043 0.000 2.610 57 A HA 0.756 5.076 4.320 -0.000 0.000 0.291 57 A C -0.668 176.941 177.584 0.040 0.000 1.086 57 A CA -0.655 51.408 52.037 0.043 0.000 0.677 57 A CB 1.190 20.222 19.000 0.053 0.000 1.278 57 A HN 1.094 nan 8.150 nan 0.000 0.414 58 K N 0.359 120.781 120.400 0.038 0.000 2.318 58 K HA 0.804 5.124 4.320 -0.000 0.000 0.249 58 K C -1.402 175.223 176.600 0.041 0.000 0.942 58 K CA -0.747 55.561 56.287 0.036 0.000 0.808 58 K CB 2.221 34.738 32.500 0.027 0.000 1.189 58 K HN 0.327 nan 8.250 nan 0.000 0.428 59 V N 1.002 120.942 119.914 0.043 0.000 2.513 59 V HA 0.725 4.845 4.120 -0.000 0.000 0.299 59 V C -0.538 175.577 176.094 0.036 0.000 1.035 59 V CA -0.646 61.683 62.300 0.049 0.000 0.889 59 V CB 1.306 33.167 31.823 0.064 0.000 0.988 59 V HN 1.018 nan 8.190 nan 0.000 0.440 60 A N 6.104 128.944 122.820 0.033 0.000 2.498 60 A HA 0.976 5.296 4.320 -0.000 0.000 0.298 60 A C -2.916 174.680 177.584 0.021 0.000 1.075 60 A CA -1.719 50.331 52.037 0.022 0.000 0.714 60 A CB 1.954 20.964 19.000 0.016 0.000 1.299 60 A HN 0.617 nan 8.150 nan 0.000 0.407 61 P HA 0.310 nan 4.420 nan 0.000 0.271 61 P C 0.370 177.676 177.300 0.010 0.000 1.218 61 P CA 0.312 63.417 63.100 0.008 0.000 0.780 61 P CB 0.977 32.674 31.700 -0.005 0.000 0.901 62 G N 0.900 109.709 108.800 0.015 0.000 2.580 62 G HA2 0.356 4.316 3.960 -0.000 0.000 0.278 62 G HA3 0.356 4.316 3.960 -0.000 0.000 0.278 62 G C 1.143 176.045 174.900 0.002 0.000 1.212 62 G CA -0.062 45.044 45.100 0.010 0.000 0.939 62 G HN 0.489 nan 8.290 nan 0.000 0.513 63 A N -0.679 122.139 122.820 -0.002 0.000 1.969 63 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 63 A C 1.221 178.802 177.584 -0.005 0.000 1.169 63 A CA 1.398 53.432 52.037 -0.005 0.000 0.635 63 A CB -0.210 18.785 19.000 -0.008 0.000 0.810 63 A HN 0.574 nan 8.150 nan 0.000 0.445 64 D N -0.659 119.739 120.400 -0.003 0.000 2.232 64 D HA 0.227 4.867 4.640 -0.000 0.000 0.242 64 D C -1.937 174.367 176.300 0.007 0.000 1.093 64 D CA -1.975 52.025 54.000 -0.001 0.000 0.845 64 D CB 1.569 42.367 40.800 -0.004 0.000 1.124 64 D HN 0.043 nan 8.370 nan 0.000 0.467 65 P HA -0.054 nan 4.420 nan 0.000 0.239 65 P C 0.439 177.749 177.300 0.017 0.000 1.184 65 P CA 0.590 63.692 63.100 0.004 0.000 0.760 65 P CB 0.354 32.051 31.700 -0.004 0.000 0.884 66 K N -0.008 120.412 120.400 0.034 0.000 2.387 66 K HA 0.134 4.454 4.320 -0.000 0.000 0.198 66 K C 1.008 177.694 176.600 0.143 0.000 1.022 66 K CA 0.054 56.384 56.287 0.072 0.000 1.128 66 K CB 0.357 32.893 32.500 0.060 0.000 0.853 66 K HN 0.251 nan 8.250 nan 0.000 0.523 70 I N 4.256 124.854 120.570 0.046 0.000 2.339 70 I HA 0.584 4.754 4.170 -0.000 0.000 0.290 70 I C -0.976 175.160 176.117 0.032 0.000 0.994 70 I CA -0.541 60.790 61.300 0.052 0.000 1.191 70 I CB 1.713 39.757 38.000 0.073 0.000 1.343 70 I HN 0.508 nan 8.210 nan 0.000 0.458 71 I N 8.768 129.356 120.570 0.029 0.000 2.354 71 I HA 0.366 4.536 4.170 -0.000 0.000 0.286 71 I C -2.325 173.806 176.117 0.023 0.000 1.007 71 I CA -2.168 59.143 61.300 0.019 0.000 1.167 71 I CB 0.879 38.888 38.000 0.015 0.000 1.320 71 I HN 0.257 nan 8.210 nan 0.000 0.458 72 P HA 0.211 nan 4.420 nan 0.000 0.269 72 P C 0.210 177.523 177.300 0.021 0.000 1.209 72 P CA -0.213 62.900 63.100 0.023 0.000 0.776 72 P CB 0.598 32.304 31.700 0.010 0.000 0.876 73 R N 1.228 121.744 120.500 0.027 0.000 2.359 73 R HA 0.114 4.454 4.340 -0.000 0.000 0.231 73 R C 0.371 176.686 176.300 0.025 0.000 0.913 73 R CA 0.273 56.387 56.100 0.024 0.000 1.075 73 R CB 0.208 30.523 30.300 0.025 0.000 1.087 73 R HN 0.645 nan 8.270 nan 0.000 0.515 74 E N -0.041 120.176 120.200 0.028 0.000 2.429 74 E HA 0.433 4.783 4.350 -0.000 0.000 0.276 74 E C -2.878 173.740 176.600 0.031 0.000 0.953 74 E CA -2.527 53.892 56.400 0.031 0.000 0.787 74 E CB 1.047 30.771 29.700 0.040 0.000 1.307 74 E HN -0.244 nan 8.360 nan 0.000 0.458 75 P HA 0.136 nan 4.420 nan 0.000 0.270 75 P C -0.886 176.442 177.300 0.047 0.000 1.223 75 P CA -0.222 62.897 63.100 0.031 0.000 0.785 75 P CB 0.447 32.167 31.700 0.033 0.000 0.923 76 L N 3.051 124.294 121.223 0.033 0.000 2.313 76 L HA 0.385 4.725 4.340 -0.000 0.000 0.273 76 L C -2.132 174.810 176.870 0.120 0.000 1.028 76 L CA -2.002 52.866 54.840 0.045 0.000 0.871 76 L CB 0.995 42.957 42.059 -0.161 0.000 1.242 76 L HN 0.224 nan 8.230 nan 0.000 0.434 77 P HA 0.101 nan 4.420 nan 0.000 0.271 77 P C -0.182 177.229 177.300 0.184 0.000 1.233 77 P CA -0.385 62.799 63.100 0.140 0.000 0.789 77 P CB 0.627 32.386 31.700 0.099 0.000 0.951 78 A N 1.128 124.015 122.820 0.113 0.000 2.511 78 A HA 0.517 4.837 4.320 -0.000 0.000 0.242 78 A C 0.772 178.408 177.584 0.086 0.000 1.069 78 A CA 1.169 53.271 52.037 0.109 0.000 0.763 78 A CB -0.994 18.043 19.000 0.062 0.000 1.001 78 A HN 0.763 nan 8.150 nan 0.000 0.498 79 G N 0.294 109.151 108.800 0.094 0.000 2.333 79 G HA2 0.469 4.429 3.960 -0.000 0.000 0.288 79 G HA3 0.469 4.429 3.960 -0.000 0.000 0.288 79 G C -0.794 174.033 174.900 -0.122 0.000 1.286 79 G CA -0.093 44.968 45.100 -0.066 0.000 0.865 79 G HN 0.934 nan 8.290 nan 0.000 0.506 80 T N 0.583 114.935 114.554 -0.337 0.000 2.824 80 T HA 0.692 5.042 4.350 -0.000 0.000 0.280 80 T C -1.329 172.990 174.700 -0.636 0.000 0.995 80 T CA 0.048 61.955 62.100 -0.322 0.000 1.009 80 T CB 1.082 69.826 68.868 -0.208 0.000 0.955 80 T HN 0.388 nan 8.240 nan 0.000 0.452 81 Y N 1.038 121.049 120.300 -0.482 0.000 2.536 81 Y HA 0.657 5.207 4.550 -0.000 0.000 0.347 81 Y C 0.344 176.000 175.900 -0.406 0.000 1.000 81 Y CA -1.314 56.475 58.100 -0.519 0.000 1.051 81 Y CB 1.824 39.770 38.460 -0.857 0.000 1.259 81 Y HN 0.460 nan 8.280 nan 0.000 0.468 82 R N 1.396 121.838 120.500 -0.096 0.000 2.534 82 R HA 0.789 5.129 4.340 -0.000 0.000 0.301 82 R C -2.229 174.036 176.300 -0.059 0.000 0.961 82 R CA -0.639 55.412 56.100 -0.082 0.000 0.871 82 R CB 1.369 31.632 30.300 -0.062 0.000 1.170 82 R HN 0.577 nan 8.270 nan 0.000 0.446 83 V N 4.256 124.070 119.914 -0.165 0.000 2.398 83 V HA 0.319 4.439 4.120 -0.000 0.000 0.286 83 V C -0.498 175.602 176.094 0.011 0.000 1.026 83 V CA -0.564 61.673 62.300 -0.104 0.000 0.868 83 V CB 1.627 33.254 31.823 -0.327 0.000 0.982 83 V HN 0.792 nan 8.190 nan 0.000 0.443 84 D N 5.289 125.731 120.400 0.069 0.000 2.308 84 D HA 0.436 5.076 4.640 -0.000 0.000 0.242 84 D C -0.840 175.551 176.300 0.152 0.000 1.059 84 D CA -0.130 53.882 54.000 0.021 0.000 0.830 84 D CB 2.117 42.905 40.800 -0.019 0.000 1.161 84 D HN 0.660 nan 8.370 nan 0.000 0.494 85 W N 1.495 122.867 121.300 0.120 0.000 2.962 85 W HA 0.599 5.259 4.660 -0.000 0.000 0.341 85 W C -0.961 175.637 176.519 0.131 0.000 1.155 85 W CA -1.097 56.342 57.345 0.156 0.000 1.165 85 W CB 1.775 31.399 29.460 0.273 0.000 1.435 85 W HN 0.215 nan 8.180 nan 0.000 0.546 86 R N 1.692 122.459 120.500 0.445 0.000 2.502 86 R HA 0.621 4.961 4.340 -0.000 0.000 0.298 86 R C -1.626 174.847 176.300 0.288 0.000 1.018 86 R CA -0.300 55.964 56.100 0.272 0.000 0.899 86 R CB 1.544 31.914 30.300 0.117 0.000 1.181 86 R HN 0.678 nan 8.270 nan 0.000 0.444 87 A N 3.837 126.834 122.820 0.294 0.000 2.342 87 A HA 0.700 5.019 4.320 -0.000 0.000 0.323 87 A C -1.144 176.447 177.584 0.012 0.000 1.125 87 A CA -0.609 51.396 52.037 -0.054 0.000 0.785 87 A CB 1.885 20.581 19.000 -0.506 0.000 1.221 87 A HN 0.420 nan 8.150 nan 0.000 0.463 88 V N 1.952 121.851 119.914 -0.025 0.000 2.709 88 V HA 0.667 4.787 4.120 -0.000 0.000 0.308 88 V C 0.350 176.463 176.094 0.031 0.000 1.062 88 V CA -0.133 62.206 62.300 0.065 0.000 0.901 88 V CB 1.854 33.779 31.823 0.170 0.000 1.003 88 V HN 1.229 nan 8.190 nan 0.000 0.425 89 S N 2.295 118.031 115.700 0.059 0.000 2.776 89 S HA 0.405 4.875 4.470 -0.000 0.000 0.306 89 S C 1.117 175.759 174.600 0.069 0.000 1.114 89 S CA 0.028 58.250 58.200 0.037 0.000 0.973 89 S CB 1.456 64.675 63.200 0.032 0.000 1.250 89 S HN 0.529 nan 8.310 nan 0.000 0.549 90 S N 0.918 116.645 115.700 0.046 0.000 2.440 90 S HA -0.123 4.347 4.470 -0.000 0.000 0.238 90 S C 1.367 176.013 174.600 0.076 0.000 1.010 90 S CA 1.306 59.538 58.200 0.052 0.000 0.972 90 S CB -0.671 62.547 63.200 0.030 0.000 0.774 90 S HN 0.781 nan 8.310 nan 0.000 0.501 91 D N 1.216 121.663 120.400 0.080 0.000 2.264 91 D HA -0.090 4.550 4.640 -0.000 0.000 0.208 91 D C -0.051 176.322 176.300 0.122 0.000 0.966 91 D CA 0.887 54.941 54.000 0.089 0.000 0.864 91 D CB -0.103 40.746 40.800 0.081 0.000 0.933 91 D HN 0.294 nan 8.370 nan 0.000 0.499 92 T N 0.355 114.995 114.554 0.143 0.000 4.131 92 T HA -0.243 4.107 4.350 -0.000 0.000 0.347 92 T C -0.079 174.681 174.700 0.101 0.000 0.755 92 T CA 0.571 62.754 62.100 0.139 0.000 1.936 92 T CB -2.285 66.650 68.868 0.112 0.000 1.861 92 T HN 0.424 nan 8.240 nan 0.000 0.863 93 H N 1.090 120.183 119.070 0.038 0.000 2.792 93 H HA 0.391 4.947 4.556 -0.000 0.000 0.298 93 H C -2.858 172.489 175.328 0.032 0.000 1.042 93 H CA -2.079 53.983 56.048 0.022 0.000 1.300 93 H CB 1.415 31.193 29.762 0.027 0.000 1.431 93 H HN 0.072 nan 8.280 nan 0.000 0.496 94 P HA 0.094 nan 4.420 nan 0.000 0.264 94 P C -0.254 177.110 177.300 0.107 0.000 1.193 94 P CA 0.373 63.484 63.100 0.018 0.000 0.763 94 P CB 0.743 32.401 31.700 -0.070 0.000 0.810 95 I N 2.439 123.107 120.570 0.165 0.000 2.498 95 I HA 0.358 4.527 4.170 -0.000 0.000 0.290 95 I C 0.379 176.563 176.117 0.111 0.000 1.032 95 I CA -0.549 60.868 61.300 0.196 0.000 1.073 95 I CB 2.320 40.509 38.000 0.315 0.000 1.251 95 I HN 0.307 nan 8.210 nan 0.000 0.426 96 T N 1.603 116.077 114.554 -0.134 0.000 2.924 96 T HA 0.935 5.285 4.350 -0.000 0.000 0.291 96 T C -0.255 173.870 174.700 -0.958 0.000 1.045 96 T CA -0.828 60.965 62.100 -0.512 0.000 1.015 96 T CB 2.454 71.145 68.868 -0.294 0.000 1.103 96 T HN 0.877 nan 8.240 nan 0.000 0.496 97 G N 0.788 108.604 108.800 -1.640 0.000 2.550 97 G HA2 0.654 4.614 3.960 -0.000 0.000 0.293 97 G HA3 0.654 4.614 3.960 -0.000 0.000 0.293 97 G C -1.923 172.416 174.900 -0.936 0.000 1.402 97 G CA -0.878 43.493 45.100 -1.215 0.000 0.784 97 G HN 1.262 nan 8.290 nan 0.000 0.482 98 N N -2.213 116.373 118.700 -0.191 0.000 2.961 98 N HA 0.743 5.483 4.740 -0.000 0.000 0.245 98 N C -1.134 174.578 175.510 0.336 0.000 1.404 98 N CA -0.949 52.136 53.050 0.059 0.000 0.880 98 N CB 1.897 40.360 38.487 -0.040 0.000 1.461 98 N HN 1.323 nan 8.380 nan 0.000 0.510 99 Y N -3.150 117.272 120.300 0.203 0.000 2.677 99 Y HA 0.764 5.314 4.550 -0.000 0.000 0.334 99 Y C -1.794 174.228 175.900 0.204 0.000 1.196 99 Y CA -0.889 57.328 58.100 0.195 0.000 1.059 99 Y CB 1.184 39.777 38.460 0.222 0.000 1.315 99 Y HN 0.629 nan 8.280 nan 0.000 0.455 100 T N 3.372 118.150 114.554 0.374 0.000 2.908 100 T HA 0.765 5.115 4.350 -0.000 0.000 0.290 100 T C -1.426 173.543 174.700 0.448 0.000 1.034 100 T CA -0.487 61.750 62.100 0.228 0.000 1.010 100 T CB 1.286 70.220 68.868 0.110 0.000 1.068 100 T HN 0.765 nan 8.240 nan 0.000 0.481 101 F N -1.150 118.915 119.950 0.192 0.000 2.686 101 F HA 0.805 5.332 4.527 -0.000 0.000 0.311 101 F C -0.953 174.958 175.800 0.186 0.000 1.128 101 F CA -0.955 57.167 58.000 0.203 0.000 0.946 101 F CB 1.041 40.191 39.000 0.249 0.000 1.336 101 F HN 0.397 nan 8.300 nan 0.000 0.457 102 T N 1.834 116.542 114.554 0.257 0.000 2.885 102 T HA 0.645 4.995 4.350 -0.000 0.000 0.285 102 T C -1.125 173.730 174.700 0.258 0.000 1.019 102 T CA -0.662 61.522 62.100 0.140 0.000 1.010 102 T CB 1.972 70.904 68.868 0.106 0.000 1.022 102 T HN 0.587 nan 8.240 nan 0.000 0.466 103 V N 4.261 124.305 119.914 0.217 0.000 2.398 103 V HA 0.461 4.581 4.120 -0.000 0.000 0.286 103 V C 0.278 176.457 176.094 0.142 0.000 1.026 103 V CA -0.701 61.725 62.300 0.210 0.000 0.868 103 V CB 1.211 33.157 31.823 0.205 0.000 0.982 103 V HN 0.852 nan 8.190 nan 0.000 0.443 104 K N 0.000 120.466 120.400 0.111 0.000 2.780 104 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 104 K CA 0.000 56.333 56.287 0.076 0.000 0.838 104 K CB 0.000 32.539 32.500 0.065 0.000 1.064 104 K HN 0.000 nan 8.250 nan 0.000 0.543