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 2y0s_1_H DATA FIRST_RESID 9 DATA SEQUENCE IDPRIHYLVP KHEVLSIDEA YKILKELGIR PEQLPWIRAS DPVARSINAK DATA SEQUENCE PGDIIRIIRK SQLYGEVVSY RYVI 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 9 I HA 0.000 nan 4.170 nan 0.000 0.000 9 I C 0.000 176.132 176.117 0.024 0.000 0.000 9 I CA 0.000 61.305 61.300 0.008 0.000 0.000 9 I CB 0.000 38.002 38.000 0.003 0.000 0.000 10 D N 7.064 127.486 120.400 0.037 0.000 4.621 10 D HA -0.095 4.546 4.640 0.000 0.000 0.241 10 D C -2.154 174.225 176.300 0.133 0.000 1.065 10 D CA 0.321 54.363 54.000 0.070 0.000 1.247 10 D CB 0.303 41.154 40.800 0.085 0.000 0.793 10 D HN 0.383 nan 8.370 nan 0.000 0.391 11 P HA 0.198 nan 4.420 nan 0.000 0.241 11 P C 0.378 177.744 177.300 0.109 0.000 1.783 11 P CA -0.408 62.783 63.100 0.151 0.000 1.052 11 P CB 0.289 32.024 31.700 0.059 0.000 1.594 12 R N 0.404 120.930 120.500 0.044 0.000 2.983 12 R HA 0.177 4.517 4.340 0.000 0.000 0.241 12 R C 0.764 176.795 176.300 -0.449 0.000 1.202 12 R CA -1.139 54.856 56.100 -0.176 0.000 1.080 12 R CB -0.802 29.401 30.300 -0.163 0.000 1.019 12 R HN 0.112 nan 8.270 nan 0.000 0.527 13 I N 3.221 123.555 120.570 -0.394 0.000 3.289 13 I HA -0.186 3.984 4.170 0.000 0.000 0.295 13 I C -0.609 175.228 176.117 -0.468 0.000 1.170 13 I CA 1.066 62.187 61.300 -0.298 0.000 1.643 13 I CB -0.637 37.273 38.000 -0.151 0.000 1.567 13 I HN 0.222 nan 8.210 nan 0.000 0.760 14 H N 7.261 126.378 119.070 0.079 0.000 2.974 14 H HA 0.152 4.708 4.556 0.000 0.000 0.285 14 H C 0.155 175.600 175.328 0.194 0.000 1.227 14 H CA -0.377 55.735 56.048 0.107 0.000 1.569 14 H CB 0.178 29.987 29.762 0.079 0.000 1.648 14 H HN 0.631 nan 8.280 nan 0.000 0.521 15 Y N 1.513 121.879 120.300 0.110 0.000 2.783 15 Y HA -0.505 4.045 4.550 0.000 0.000 0.474 15 Y C 0.921 176.851 175.900 0.050 0.000 1.132 15 Y CA 2.517 60.658 58.100 0.068 0.000 2.790 15 Y CB -1.294 37.206 38.460 0.066 0.000 1.128 15 Y HN 0.453 nan 8.280 nan 0.000 0.608 16 L N -0.168 120.988 121.223 -0.112 0.000 2.202 16 L HA 0.188 4.528 4.340 0.000 0.000 0.205 16 L C 1.076 177.909 176.870 -0.063 0.000 1.083 16 L CA 0.777 55.479 54.840 -0.230 0.000 0.790 16 L CB -0.091 41.850 42.059 -0.198 0.000 0.942 16 L HN 0.262 nan 8.230 nan 0.000 0.452 17 V N 3.504 123.432 119.914 0.022 0.000 2.446 17 V HA 0.155 4.275 4.120 0.000 0.000 0.276 17 V C -1.660 174.477 176.094 0.072 0.000 1.030 17 V CA -1.609 60.735 62.300 0.074 0.000 1.033 17 V CB 0.532 32.402 31.823 0.078 0.000 0.993 17 V HN -0.031 nan 8.190 nan 0.000 0.477 18 P HA 0.231 nan 4.420 nan 0.000 0.286 18 P C -1.068 176.288 177.300 0.093 0.000 1.293 18 P CA -0.477 62.631 63.100 0.012 0.000 0.770 18 P CB 0.728 32.368 31.700 -0.100 0.000 1.206 19 K N 0.266 120.677 120.400 0.018 0.000 2.211 19 K HA 0.337 4.657 4.320 0.000 0.000 0.275 19 K C -0.405 176.226 176.600 0.051 0.000 1.024 19 K CA -0.366 55.972 56.287 0.085 0.000 0.887 19 K CB 0.256 32.771 32.500 0.025 0.000 1.084 19 K HN 0.510 nan 8.250 nan 0.000 0.463 20 H N 1.301 120.367 119.070 -0.007 0.000 2.472 20 H HA 0.299 4.855 4.556 0.000 0.000 0.338 20 H C -0.696 174.643 175.328 0.018 0.000 1.133 20 H CA -0.511 55.543 56.048 0.009 0.000 1.216 20 H CB 1.274 31.043 29.762 0.012 0.000 1.497 20 H HN 0.452 nan 8.280 nan 0.000 0.500 21 E N 1.452 121.734 120.200 0.136 0.000 2.256 21 E HA 0.365 4.715 4.350 0.000 0.000 0.268 21 E C -0.840 175.817 176.600 0.096 0.000 0.877 21 E CA -0.926 55.533 56.400 0.098 0.000 0.757 21 E CB 2.716 32.463 29.700 0.079 0.000 1.183 21 E HN 0.232 nan 8.360 nan 0.000 0.418 22 V N 3.803 123.758 119.914 0.069 0.000 2.614 22 V HA 0.147 4.267 4.120 0.000 0.000 0.291 22 V C 0.260 176.385 176.094 0.051 0.000 1.049 22 V CA -0.304 62.028 62.300 0.053 0.000 1.038 22 V CB 0.305 32.145 31.823 0.029 0.000 0.980 22 V HN 0.551 nan 8.190 nan 0.000 0.481 23 L N 3.519 124.771 121.223 0.049 0.000 2.334 23 L HA 0.367 4.707 4.340 0.000 0.000 0.277 23 L C 0.636 177.522 176.870 0.028 0.000 1.075 23 L CA -0.012 54.854 54.840 0.043 0.000 0.804 23 L CB 1.651 43.732 42.059 0.036 0.000 1.174 23 L HN 0.672 nan 8.230 nan 0.000 0.438 24 S N 2.912 118.628 115.700 0.028 0.000 2.564 24 S HA 0.152 4.622 4.470 0.000 0.000 0.278 24 S C 1.585 176.202 174.600 0.027 0.000 1.333 24 S CA -0.727 57.486 58.200 0.022 0.000 1.048 24 S CB 0.998 64.211 63.200 0.021 0.000 0.900 24 S HN 0.397 nan 8.310 nan 0.000 0.505 25 I N 2.397 122.980 120.570 0.023 0.000 2.236 25 I HA -0.233 3.937 4.170 0.000 0.000 0.249 25 I C 1.849 177.998 176.117 0.052 0.000 1.102 25 I CA 1.536 62.857 61.300 0.034 0.000 1.365 25 I CB -1.153 36.856 38.000 0.015 0.000 1.051 25 I HN 0.650 nan 8.210 nan 0.000 0.420 26 D N 0.879 121.298 120.400 0.032 0.000 2.084 26 D HA -0.217 4.423 4.640 0.000 0.000 0.194 26 D C 1.944 178.295 176.300 0.087 0.000 0.990 26 D CA 1.773 55.795 54.000 0.036 0.000 0.826 26 D CB -0.136 40.673 40.800 0.014 0.000 0.971 26 D HN 0.651 nan 8.370 nan 0.000 0.453 27 E N 0.998 121.234 120.200 0.061 0.000 2.230 27 E HA 0.096 4.446 4.350 0.000 0.000 0.192 27 E C 1.957 178.574 176.600 0.028 0.000 0.987 27 E CA 0.599 57.029 56.400 0.050 0.000 0.841 27 E CB -0.035 29.685 29.700 0.034 0.000 0.783 27 E HN 0.112 nan 8.360 nan 0.000 0.481 28 A N 0.746 123.584 122.820 0.031 0.000 2.066 28 A HA -0.099 4.221 4.320 0.000 0.000 0.218 28 A C 1.904 179.500 177.584 0.019 0.000 1.157 28 A CA 0.896 52.927 52.037 -0.010 0.000 0.670 28 A CB -0.731 18.276 19.000 0.012 0.000 0.804 28 A HN 0.501 nan 8.150 nan 0.000 0.453 29 Y N 0.552 120.833 120.300 -0.031 0.000 2.184 29 Y HA -0.117 4.434 4.550 0.000 0.000 0.290 29 Y C 2.232 178.114 175.900 -0.030 0.000 1.129 29 Y CA 2.186 60.273 58.100 -0.021 0.000 1.144 29 Y CB -0.188 38.266 38.460 -0.010 0.000 0.995 29 Y HN 0.235 nan 8.280 nan 0.000 0.513 30 K N 0.259 120.690 120.400 0.051 0.000 2.209 30 K HA -0.139 4.181 4.320 0.000 0.000 0.204 30 K C 1.816 178.348 176.600 -0.113 0.000 1.048 30 K CA 1.634 57.904 56.287 -0.028 0.000 0.940 30 K CB -0.252 32.283 32.500 0.058 0.000 0.729 30 K HN 0.474 nan 8.250 nan 0.000 0.451 31 I N 0.591 121.080 120.570 -0.134 0.000 2.193 31 I HA -0.257 3.913 4.170 0.000 0.000 0.240 31 I C 2.075 178.082 176.117 -0.185 0.000 1.084 31 I CA 0.871 62.064 61.300 -0.178 0.000 1.365 31 I CB -0.143 37.660 38.000 -0.328 0.000 1.064 31 I HN 0.115 nan 8.210 nan 0.000 0.410 32 L N 0.664 121.765 121.223 -0.203 0.000 2.083 32 L HA -0.238 4.102 4.340 0.000 0.000 0.209 32 L C 2.607 179.362 176.870 -0.193 0.000 1.083 32 L CA 1.485 56.220 54.840 -0.175 0.000 0.752 32 L CB -0.478 41.493 42.059 -0.146 0.000 0.899 32 L HN 0.223 nan 8.230 nan 0.000 0.433 33 K N -0.291 119.934 120.400 -0.293 0.000 2.103 33 K HA -0.151 4.169 4.320 0.000 0.000 0.204 33 K C 2.045 178.552 176.600 -0.156 0.000 1.052 33 K CA 0.866 56.992 56.287 -0.269 0.000 0.945 33 K CB 0.147 32.390 32.500 -0.428 0.000 0.722 33 K HN 0.201 nan 8.250 nan 0.000 0.443 34 E N 0.690 120.808 120.200 -0.136 0.000 2.106 34 E HA -0.147 4.204 4.350 0.000 0.000 0.192 34 E C 1.921 178.486 176.600 -0.058 0.000 0.984 34 E CA 0.915 57.269 56.400 -0.077 0.000 0.806 34 E CB 0.069 29.735 29.700 -0.057 0.000 0.750 34 E HN 0.363 nan 8.360 nan 0.000 0.458 35 L N -0.510 120.674 121.223 -0.065 0.000 2.418 35 L HA 0.057 4.397 4.340 0.000 0.000 0.218 35 L C 1.252 178.093 176.870 -0.050 0.000 1.125 35 L CA 0.474 55.288 54.840 -0.044 0.000 0.835 35 L CB -0.204 41.836 42.059 -0.033 0.000 0.953 35 L HN 0.181 nan 8.230 nan 0.000 0.454 36 G N 2.025 110.784 108.800 -0.069 0.000 2.314 36 G HA2 -0.274 3.687 3.960 0.000 0.000 0.292 36 G HA3 -0.274 3.687 3.960 0.000 0.000 0.292 36 G C 0.031 174.898 174.900 -0.054 0.000 1.059 36 G CA 0.662 45.725 45.100 -0.062 0.000 0.982 36 G HN 0.491 nan 8.290 nan 0.000 0.505 37 I N -3.742 116.792 120.570 -0.060 0.000 2.828 37 I HA 0.745 4.915 4.170 0.000 0.000 0.302 37 I C 0.293 176.378 176.117 -0.053 0.000 1.101 37 I CA -1.853 59.416 61.300 -0.052 0.000 1.031 37 I CB 1.571 39.543 38.000 -0.047 0.000 1.231 37 I HN -0.019 nan 8.210 nan 0.000 0.427 38 R N 3.188 123.659 120.500 -0.048 0.000 2.641 38 R HA 0.267 4.607 4.340 0.000 0.000 0.269 38 R C -1.651 174.606 176.300 -0.072 0.000 1.074 38 R CA -1.343 54.728 56.100 -0.049 0.000 1.133 38 R CB 0.469 30.744 30.300 -0.042 0.000 1.029 38 R HN 0.515 nan 8.270 nan 0.000 0.488 39 P HA -0.092 nan 4.420 nan 0.000 0.230 39 P C -0.032 176.995 177.300 -0.456 0.000 1.158 39 P CA 1.071 64.080 63.100 -0.153 0.000 0.769 39 P CB 0.323 32.034 31.700 0.018 0.000 0.807 40 E N 0.061 120.056 120.200 -0.341 0.000 2.347 40 E HA -0.095 4.255 4.350 0.000 0.000 0.196 40 E C 1.360 178.009 176.600 0.082 0.000 1.008 40 E CA 0.754 57.094 56.400 -0.099 0.000 0.852 40 E CB -0.529 29.185 29.700 0.023 0.000 0.783 40 E HN 0.428 nan 8.360 nan 0.000 0.505 41 Q N 0.254 120.016 119.800 -0.064 0.000 2.244 41 Q HA 0.238 4.578 4.340 0.000 0.000 0.239 41 Q C -0.569 175.359 176.000 -0.119 0.000 0.890 41 Q CA -0.079 55.652 55.803 -0.120 0.000 0.964 41 Q CB 0.202 28.887 28.738 -0.088 0.000 1.076 41 Q HN 0.186 nan 8.270 nan 0.000 0.447 42 L N -0.818 120.356 121.223 -0.081 0.000 2.319 42 L HA 0.355 4.695 4.340 0.000 0.000 0.267 42 L C -1.667 175.152 176.870 -0.085 0.000 1.011 42 L CA -2.420 52.428 54.840 0.013 0.000 0.818 42 L CB 1.389 43.553 42.059 0.175 0.000 1.316 42 L HN -0.088 nan 8.230 nan 0.000 0.432 43 P HA -0.170 nan 4.420 nan 0.000 0.218 43 P C -1.213 176.157 177.300 0.116 0.000 1.146 43 P CA 0.835 63.910 63.100 -0.043 0.000 0.820 43 P CB 0.029 31.749 31.700 0.032 0.000 0.778 44 W N -2.606 118.765 121.300 0.119 0.000 3.078 44 W HA -0.120 4.540 4.660 0.000 0.000 0.460 44 W C -0.284 176.303 176.519 0.113 0.000 1.864 44 W CA -0.981 56.452 57.345 0.147 0.000 0.459 44 W CB -1.731 27.799 29.460 0.117 0.000 2.859 44 W HN -0.089 nan 8.180 nan 0.000 0.416 45 I N 2.732 123.493 120.570 0.317 0.000 2.569 45 I HA 0.462 4.632 4.170 0.000 0.000 0.290 45 I C 0.668 176.849 176.117 0.106 0.000 1.088 45 I CA -1.165 60.250 61.300 0.191 0.000 1.047 45 I CB 1.186 39.287 38.000 0.168 0.000 1.237 45 I HN 0.355 nan 8.210 nan 0.000 0.421 46 R N 4.242 124.793 120.500 0.085 0.000 2.679 46 R HA 0.211 4.551 4.340 0.000 0.000 0.268 46 R C 1.052 177.354 176.300 0.005 0.000 1.044 46 R CA 0.610 56.727 56.100 0.030 0.000 1.105 46 R CB 1.004 31.323 30.300 0.031 0.000 0.989 46 R HN 0.842 nan 8.270 nan 0.000 0.447 47 A N 1.867 124.672 122.820 -0.026 0.000 2.015 47 A HA -0.118 4.202 4.320 0.000 0.000 0.219 47 A C 1.958 179.529 177.584 -0.022 0.000 1.163 47 A CA 1.377 53.394 52.037 -0.034 0.000 0.646 47 A CB -0.087 18.882 19.000 -0.051 0.000 0.806 47 A HN 0.705 nan 8.150 nan 0.000 0.448 48 S N -0.076 115.616 115.700 -0.013 0.000 2.453 48 S HA -0.062 4.408 4.470 0.000 0.000 0.231 48 S C 0.688 175.286 174.600 -0.003 0.000 1.005 48 S CA 0.468 58.663 58.200 -0.007 0.000 0.949 48 S CB -0.425 62.774 63.200 -0.001 0.000 0.774 48 S HN 0.715 nan 8.310 nan 0.000 0.510 49 D N 2.383 122.785 120.400 0.003 0.000 2.531 49 D HA -0.003 4.637 4.640 0.000 0.000 0.239 49 D C -1.174 175.115 176.300 -0.019 0.000 1.144 49 D CA -1.301 52.701 54.000 0.003 0.000 0.869 49 D CB 0.835 41.646 40.800 0.018 0.000 1.160 49 D HN 0.049 nan 8.370 nan 0.000 0.484 50 P HA -0.200 nan 4.420 nan 0.000 0.217 50 P C 1.359 178.626 177.300 -0.056 0.000 1.148 50 P CA 0.736 63.823 63.100 -0.023 0.000 0.828 50 P CB 0.189 31.885 31.700 -0.007 0.000 0.783 51 V N 0.813 120.665 119.914 -0.102 0.000 2.323 51 V HA -0.165 3.955 4.120 0.000 0.000 0.244 51 V C 2.833 178.811 176.094 -0.195 0.000 1.041 51 V CA 2.105 64.273 62.300 -0.221 0.000 1.025 51 V CB -1.757 29.774 31.823 -0.486 0.000 0.656 51 V HN 0.101 nan 8.190 nan 0.000 0.451 52 A N -0.196 122.549 122.820 -0.124 0.000 2.019 52 A HA -0.179 4.141 4.320 0.000 0.000 0.219 52 A C 2.350 179.905 177.584 -0.048 0.000 1.164 52 A CA 1.379 53.376 52.037 -0.066 0.000 0.644 52 A CB -0.468 18.517 19.000 -0.025 0.000 0.805 52 A HN 0.482 nan 8.150 nan 0.000 0.449 53 R N -0.819 119.654 120.500 -0.044 0.000 2.189 53 R HA -0.023 4.317 4.340 0.000 0.000 0.218 53 R C 2.322 178.603 176.300 -0.031 0.000 1.074 53 R CA 1.039 57.120 56.100 -0.032 0.000 0.991 53 R CB -0.223 30.063 30.300 -0.024 0.000 0.883 53 R HN 0.542 nan 8.270 nan 0.000 0.457 54 S N 0.975 116.649 115.700 -0.044 0.000 2.387 54 S HA -0.069 4.401 4.470 0.000 0.000 0.226 54 S C 1.717 176.299 174.600 -0.029 0.000 1.026 54 S CA 0.647 58.825 58.200 -0.035 0.000 0.972 54 S CB 0.076 63.247 63.200 -0.048 0.000 0.814 54 S HN 0.199 nan 8.310 nan 0.000 0.477 55 I N 2.016 122.564 120.570 -0.038 0.000 3.251 55 I HA 0.175 4.345 4.170 0.000 0.000 0.277 55 I C -0.479 175.631 176.117 -0.011 0.000 1.268 55 I CA 0.278 61.568 61.300 -0.018 0.000 1.449 55 I CB -0.336 37.660 38.000 -0.007 0.000 1.083 55 I HN 0.212 nan 8.210 nan 0.000 0.464 56 N N 1.729 120.418 118.700 -0.018 0.000 2.482 56 N HA -0.170 4.570 4.740 0.000 0.000 0.288 56 N C -0.638 174.862 175.510 -0.016 0.000 1.319 56 N CA 0.970 54.010 53.050 -0.016 0.000 0.671 56 N CB -1.008 37.472 38.487 -0.012 0.000 0.911 56 N HN 0.403 nan 8.380 nan 0.000 0.531 57 A N 1.997 124.804 122.820 -0.022 0.000 2.356 57 A HA 0.582 4.902 4.320 0.000 0.000 0.310 57 A C 0.141 177.699 177.584 -0.043 0.000 1.075 57 A CA -0.875 51.146 52.037 -0.026 0.000 0.746 57 A CB 1.171 20.160 19.000 -0.018 0.000 1.221 57 A HN 0.294 nan 8.150 nan 0.000 0.443 58 K N 2.193 122.563 120.400 -0.050 0.000 2.295 58 K HA 0.364 4.684 4.320 0.000 0.000 0.270 58 K C -2.583 173.958 176.600 -0.098 0.000 1.011 58 K CA -1.321 54.928 56.287 -0.063 0.000 0.953 58 K CB 0.163 32.630 32.500 -0.056 0.000 0.956 58 K HN 0.340 nan 8.250 nan 0.000 0.477 59 P HA 0.048 nan 4.420 nan 0.000 0.268 59 P C 0.296 177.480 177.300 -0.193 0.000 1.282 59 P CA 0.335 63.345 63.100 -0.150 0.000 0.880 59 P CB 0.642 32.276 31.700 -0.110 0.000 0.971 60 G N 2.814 111.417 108.800 -0.327 0.000 3.675 60 G HA2 -0.121 3.840 3.960 0.000 0.000 0.206 60 G HA3 -0.121 3.840 3.960 0.000 0.000 0.206 60 G C -0.371 174.291 174.900 -0.396 0.000 1.086 60 G CA -0.526 44.348 45.100 -0.377 0.000 0.894 60 G HN 0.399 nan 8.290 nan 0.000 0.412 61 D N 1.611 121.871 120.400 -0.234 0.000 2.399 61 D HA 0.458 5.099 4.640 0.000 0.000 0.241 61 D C 0.915 177.123 176.300 -0.153 0.000 1.133 61 D CA 0.204 54.120 54.000 -0.141 0.000 0.890 61 D CB 1.207 41.965 40.800 -0.072 0.000 1.201 61 D HN 0.730 nan 8.370 nan 0.000 0.432 62 I N -0.909 119.633 120.570 -0.046 0.000 2.315 62 I HA 0.386 4.556 4.170 0.000 0.000 0.291 62 I C -0.296 175.876 176.117 0.091 0.000 1.006 62 I CA -0.888 60.437 61.300 0.042 0.000 1.265 62 I CB 0.669 38.737 38.000 0.113 0.000 1.387 62 I HN 0.029 nan 8.210 nan 0.000 0.475 63 I N 6.036 126.685 120.570 0.132 0.000 2.696 63 I HA 0.255 4.425 4.170 0.000 0.000 0.284 63 I C 0.517 176.780 176.117 0.244 0.000 1.129 63 I CA 0.314 61.711 61.300 0.161 0.000 1.410 63 I CB 0.656 38.759 38.000 0.170 0.000 1.399 63 I HN 0.691 nan 8.210 nan 0.000 0.579 64 R N 6.390 127.017 120.500 0.213 0.000 2.393 64 R HA 0.635 4.975 4.340 0.000 0.000 0.315 64 R C -1.639 174.670 176.300 0.016 0.000 0.952 64 R CA -0.621 55.630 56.100 0.253 0.000 0.842 64 R CB 0.661 31.138 30.300 0.296 0.000 1.163 64 R HN 0.494 nan 8.270 nan 0.000 0.450 65 I N 6.164 126.642 120.570 -0.153 0.000 2.339 65 I HA 0.330 4.500 4.170 0.000 0.000 0.290 65 I C -0.202 175.788 176.117 -0.213 0.000 0.994 65 I CA -0.358 60.792 61.300 -0.249 0.000 1.191 65 I CB 1.756 39.543 38.000 -0.356 0.000 1.343 65 I HN 0.494 nan 8.210 nan 0.000 0.458 66 I N 6.999 127.482 120.570 -0.146 0.000 2.312 66 I HA 0.457 4.628 4.170 0.000 0.000 0.290 66 I C 0.016 176.074 176.117 -0.099 0.000 1.008 66 I CA -0.579 60.658 61.300 -0.104 0.000 1.226 66 I CB 0.599 38.566 38.000 -0.056 0.000 1.371 66 I HN 0.643 nan 8.210 nan 0.000 0.468 67 R N 5.065 125.509 120.500 -0.093 0.000 2.740 67 R HA 0.629 4.969 4.340 0.000 0.000 0.282 67 R C -0.874 175.398 176.300 -0.047 0.000 0.969 67 R CA -1.113 54.942 56.100 -0.076 0.000 0.918 67 R CB 1.762 32.008 30.300 -0.090 0.000 1.175 67 R HN 0.343 nan 8.270 nan 0.000 0.464 68 K N 0.705 121.081 120.400 -0.041 0.000 2.187 68 K HA 0.165 4.485 4.320 0.000 0.000 0.247 68 K C -0.304 176.285 176.600 -0.019 0.000 1.019 68 K CA 0.051 56.321 56.287 -0.028 0.000 0.893 68 K CB 0.680 33.164 32.500 -0.026 0.000 1.025 68 K HN 0.572 nan 8.250 nan 0.000 0.500 69 S N 0.131 115.826 115.700 -0.008 0.000 2.605 69 S HA 0.103 4.573 4.470 0.000 0.000 0.279 69 S C -0.319 174.288 174.600 0.012 0.000 1.166 69 S CA -0.730 57.476 58.200 0.010 0.000 0.975 69 S CB 1.217 64.445 63.200 0.047 0.000 1.111 69 S HN 0.558 nan 8.310 nan 0.000 0.465 70 Q N 3.420 123.226 119.800 0.010 0.000 2.364 70 Q HA 0.151 4.491 4.340 0.000 0.000 0.207 70 Q C 1.352 177.365 176.000 0.023 0.000 0.970 70 Q CA 1.384 57.194 55.803 0.011 0.000 0.888 70 Q CB -0.087 28.655 28.738 0.007 0.000 0.951 70 Q HN 0.744 nan 8.270 nan 0.000 0.469 71 L N -2.596 118.653 121.223 0.042 0.000 2.349 71 L HA 0.103 4.443 4.340 0.000 0.000 0.200 71 L C 1.198 178.145 176.870 0.129 0.000 1.064 71 L CA 0.492 55.373 54.840 0.068 0.000 0.821 71 L CB 0.193 42.288 42.059 0.061 0.000 1.027 71 L HN 0.124 nan 8.230 nan 0.000 0.476 72 Y N -0.003 120.284 120.300 -0.021 0.000 2.557 72 Y HA 0.362 4.912 4.550 0.000 0.000 0.247 72 Y C 1.277 177.163 175.900 -0.022 0.000 1.164 72 Y CA -0.079 58.008 58.100 -0.021 0.000 1.218 72 Y CB 0.559 39.004 38.460 -0.025 0.000 1.210 72 Y HN 0.193 nan 8.280 nan 0.000 0.529 73 G N 0.906 109.693 108.800 -0.022 0.000 4.754 73 G HA2 -0.310 3.650 3.960 0.000 0.000 0.222 73 G HA3 -0.310 3.650 3.960 0.000 0.000 0.222 73 G C 0.194 175.065 174.900 -0.047 0.000 1.377 73 G CA 0.567 45.624 45.100 -0.072 0.000 0.942 73 G HN 0.376 nan 8.290 nan 0.000 0.671 74 E N -0.511 119.652 120.200 -0.062 0.000 2.275 74 E HA 0.588 4.938 4.350 0.000 0.000 0.270 74 E C -1.195 175.439 176.600 0.055 0.000 0.882 74 E CA -0.659 55.727 56.400 -0.023 0.000 0.758 74 E CB 3.077 32.748 29.700 -0.050 0.000 1.195 74 E HN 0.320 nan 8.360 nan 0.000 0.419 75 V N 2.710 122.651 119.914 0.044 0.000 2.604 75 V HA 0.339 4.459 4.120 0.000 0.000 0.305 75 V C -0.430 175.631 176.094 -0.055 0.000 1.043 75 V CA -0.871 61.461 62.300 0.055 0.000 0.888 75 V CB 1.977 33.821 31.823 0.036 0.000 0.995 75 V HN 0.427 nan 8.190 nan 0.000 0.429 76 V N 3.610 123.472 119.914 -0.087 0.000 2.370 76 V HA 0.612 4.732 4.120 0.000 0.000 0.279 76 V C 0.224 176.048 176.094 -0.449 0.000 1.029 76 V CA 0.114 62.268 62.300 -0.244 0.000 0.870 76 V CB 1.402 33.124 31.823 -0.167 0.000 0.984 76 V HN 0.911 nan 8.190 nan 0.000 0.451 77 S N 3.693 119.043 115.700 -0.584 0.000 2.671 77 S HA 0.884 5.355 4.470 0.000 0.000 0.299 77 S C -1.559 172.550 174.600 -0.818 0.000 1.116 77 S CA -0.403 57.431 58.200 -0.609 0.000 0.912 77 S CB 1.517 64.563 63.200 -0.256 0.000 1.130 77 S HN 0.487 nan 8.310 nan 0.000 0.501 78 Y N 0.189 120.496 120.300 0.011 0.000 2.634 78 Y HA 0.729 5.279 4.550 0.000 0.000 0.340 78 Y C 0.673 176.621 175.900 0.080 0.000 1.058 78 Y CA -1.105 57.020 58.100 0.041 0.000 1.081 78 Y CB 1.066 39.561 38.460 0.058 0.000 1.295 78 Y HN 0.447 nan 8.280 nan 0.000 0.487 79 R N -0.682 119.997 120.500 0.299 0.000 3.212 79 R HA 0.340 4.680 4.340 0.000 0.000 0.240 79 R C -0.733 175.796 176.300 0.382 0.000 1.470 79 R CA -0.714 55.563 56.100 0.295 0.000 1.041 79 R CB 0.370 30.809 30.300 0.232 0.000 1.494 79 R HN 0.858 nan 8.270 nan 0.000 0.502 80 Y N -0.646 119.794 120.300 0.234 0.000 2.524 80 Y HA 0.256 4.806 4.550 0.000 0.000 0.276 80 Y C -0.606 175.321 175.900 0.046 0.000 1.155 80 Y CA 0.123 58.322 58.100 0.164 0.000 1.165 80 Y CB 1.021 39.641 38.460 0.266 0.000 1.306 80 Y HN 0.205 nan 8.280 nan 0.000 0.522 81 V N 2.968 122.866 119.914 -0.026 0.000 3.360 81 V HA -0.212 3.908 4.120 0.000 0.000 0.481 81 V C -0.597 175.360 176.094 -0.229 0.000 0.682 81 V CA 0.071 62.284 62.300 -0.145 0.000 2.023 81 V CB -1.555 30.160 31.823 -0.180 0.000 2.472 81 V HN 0.238 nan 8.190 nan 0.000 0.501 82 I N 0.000 120.466 120.570 -0.173 0.000 0.000 82 I HA 0.000 4.170 4.170 0.000 0.000 0.000 82 I CA 0.000 61.179 61.300 -0.202 0.000 0.000 82 I CB 0.000 37.815 38.000 -0.309 0.000 0.000 82 I HN 0.000 nan 8.210 nan 0.000 0.000