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 2gts_1_A DATA FIRST_RESID 4 DATA SEQUENCE VQXDTEEVRE FVGHLERFKE LLREEVNSLS NHFHNLESWR DARRDKFSEV DATA SEQUENCE LDNLKSTFNE FDEAAQEQIA WLKERIR 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 4 V HA 0.000 nan 4.120 nan 0.000 0.000 4 V C 0.000 176.085 176.094 -0.015 0.000 0.000 4 V CA 0.000 62.289 62.300 -0.018 0.000 0.000 4 V CB 0.000 31.810 31.823 -0.022 0.000 0.000 8 T N 0.813 115.361 114.554 -0.009 0.000 2.867 8 T HA -0.128 4.226 4.350 0.007 0.000 0.268 8 T C 1.468 176.173 174.700 0.008 0.000 1.057 8 T CA 1.347 63.442 62.100 -0.009 0.000 1.136 8 T CB 0.159 69.015 68.868 -0.021 0.000 0.874 8 T HN 0.252 nan 8.240 nan 0.000 0.466 9 E N 1.730 121.936 120.200 0.011 0.000 2.051 9 E HA -0.138 4.216 4.350 0.007 0.000 0.192 9 E C 2.187 178.810 176.600 0.038 0.000 0.991 9 E CA 1.611 58.023 56.400 0.020 0.000 0.799 9 E CB -0.409 29.300 29.700 0.015 0.000 0.748 9 E HN 0.768 nan 8.360 nan 0.000 0.449 10 E N -0.551 119.672 120.200 0.039 0.000 2.058 10 E HA -0.182 4.173 4.350 0.007 0.000 0.194 10 E C 1.984 178.641 176.600 0.096 0.000 0.997 10 E CA 1.645 58.080 56.400 0.058 0.000 0.801 10 E CB 0.018 29.739 29.700 0.034 0.000 0.746 10 E HN 0.191 nan 8.360 nan 0.000 0.450 11 V N 0.910 120.872 119.914 0.080 0.000 2.358 11 V HA -0.207 3.917 4.120 0.007 0.000 0.246 11 V C 2.526 178.699 176.094 0.132 0.000 1.047 11 V CA 1.906 64.277 62.300 0.118 0.000 1.035 11 V CB -0.549 31.310 31.823 0.060 0.000 0.658 11 V HN 0.251 nan 8.190 nan 0.000 0.452 12 R N -0.158 120.387 120.500 0.075 0.000 2.083 12 R HA -0.217 4.127 4.340 0.007 0.000 0.237 12 R C 2.354 178.698 176.300 0.073 0.000 1.137 12 R CA 2.005 58.139 56.100 0.057 0.000 0.951 12 R CB -0.272 30.047 30.300 0.031 0.000 0.851 12 R HN 0.615 nan 8.270 nan 0.000 0.434 13 E N -0.533 119.723 120.200 0.092 0.000 2.110 13 E HA -0.211 4.143 4.350 0.007 0.000 0.193 13 E C 1.634 178.327 176.600 0.155 0.000 0.988 13 E CA 1.210 57.672 56.400 0.103 0.000 0.804 13 E CB -0.141 29.619 29.700 0.100 0.000 0.745 13 E HN 0.244 nan 8.360 nan 0.000 0.458 14 F N 0.740 120.730 119.950 0.067 0.000 2.146 14 F HA -0.159 4.374 4.527 0.009 0.000 0.298 14 F C 1.990 177.836 175.800 0.076 0.000 1.096 14 F CA 0.837 58.881 58.000 0.073 0.000 1.275 14 F CB -0.269 38.750 39.000 0.032 0.000 1.008 14 F HN -0.205 nan 8.300 nan 0.000 0.480 15 V N 0.673 120.554 119.914 -0.054 0.000 2.332 15 V HA -0.274 3.850 4.120 0.007 0.000 0.248 15 V C 2.789 178.812 176.094 -0.119 0.000 1.055 15 V CA 2.045 64.273 62.300 -0.120 0.000 1.038 15 V CB -1.696 30.130 31.823 0.005 0.000 0.651 15 V HN 0.550 nan 8.190 nan 0.000 0.450 16 G N -1.539 107.238 108.800 -0.039 0.000 2.440 16 G HA2 -0.331 3.633 3.960 0.007 0.000 0.218 16 G HA3 -0.331 3.633 3.960 0.007 0.000 0.218 16 G C 1.514 176.425 174.900 0.018 0.000 1.154 16 G CA 1.268 46.365 45.100 -0.005 0.000 0.767 16 G HN 0.672 nan 8.290 nan 0.000 0.552 17 H N -0.707 118.276 119.070 -0.145 0.000 2.326 17 H HA 0.004 4.567 4.556 0.012 0.000 0.301 17 H C 2.547 177.774 175.328 -0.168 0.000 1.081 17 H CA 0.756 56.724 56.048 -0.132 0.000 1.334 17 H CB 0.040 29.725 29.762 -0.128 0.000 1.385 17 H HN 0.220 nan 8.280 nan 0.000 0.504 18 L N 1.684 122.697 121.223 -0.349 0.000 2.013 18 L HA -0.221 4.124 4.340 0.007 0.000 0.212 18 L C 2.034 178.911 176.870 0.011 0.000 1.073 18 L CA 1.900 56.572 54.840 -0.281 0.000 0.753 18 L CB -0.666 41.100 42.059 -0.488 0.000 0.890 18 L HN 0.386 nan 8.230 nan 0.000 0.432 19 E N -1.038 119.154 120.200 -0.013 0.000 2.058 19 E HA -0.246 4.109 4.350 0.007 0.000 0.194 19 E C 2.290 178.934 176.600 0.072 0.000 0.997 19 E CA 1.503 57.921 56.400 0.029 0.000 0.801 19 E CB -0.182 29.521 29.700 0.006 0.000 0.746 19 E HN 0.471 nan 8.360 nan 0.000 0.450 20 R N -0.154 120.404 120.500 0.097 0.000 2.081 20 R HA -0.145 4.199 4.340 0.007 0.000 0.235 20 R C 2.309 178.703 176.300 0.155 0.000 1.131 20 R CA 1.393 57.556 56.100 0.105 0.000 0.960 20 R CB -0.407 29.950 30.300 0.096 0.000 0.856 20 R HN 0.198 nan 8.270 nan 0.000 0.436 21 F N 2.839 122.831 119.950 0.071 0.000 2.113 21 F HA -0.201 4.328 4.527 0.004 0.000 0.297 21 F C 2.411 178.229 175.800 0.029 0.000 1.103 21 F CA 1.699 59.731 58.000 0.054 0.000 1.248 21 F CB -0.144 38.879 39.000 0.038 0.000 0.999 21 F HN -0.154 nan 8.300 nan 0.000 0.475 22 K N -0.319 120.176 120.400 0.159 0.000 2.148 22 K HA -0.168 4.156 4.320 0.007 0.000 0.204 22 K C 1.634 178.212 176.600 -0.037 0.000 1.050 22 K CA 1.581 57.891 56.287 0.037 0.000 0.942 22 K CB -0.483 32.123 32.500 0.178 0.000 0.724 22 K HN 0.226 nan 8.250 nan 0.000 0.446 23 E N 1.206 121.401 120.200 -0.010 0.000 2.106 23 E HA -0.118 4.236 4.350 0.007 0.000 0.192 23 E C 1.966 178.541 176.600 -0.042 0.000 0.984 23 E CA 0.616 57.008 56.400 -0.013 0.000 0.806 23 E CB -0.283 29.421 29.700 0.006 0.000 0.750 23 E HN 0.271 nan 8.360 nan 0.000 0.458 24 L N 0.354 121.530 121.223 -0.078 0.000 2.017 24 L HA -0.130 4.214 4.340 0.007 0.000 0.208 24 L C 2.115 178.898 176.870 -0.146 0.000 1.073 24 L CA 1.303 56.085 54.840 -0.096 0.000 0.745 24 L CB -0.589 41.411 42.059 -0.098 0.000 0.894 24 L HN 0.081 nan 8.230 nan 0.000 0.432 25 L N -0.564 120.476 121.223 -0.304 0.000 2.141 25 L HA -0.122 4.223 4.340 0.007 0.000 0.209 25 L C 2.728 179.589 176.870 -0.016 0.000 1.094 25 L CA 1.626 56.292 54.840 -0.289 0.000 0.763 25 L CB -0.760 40.868 42.059 -0.719 0.000 0.908 25 L HN 0.310 nan 8.230 nan 0.000 0.437 26 R N 0.008 120.505 120.500 -0.006 0.000 2.090 26 R HA -0.159 4.185 4.340 0.007 0.000 0.228 26 R C 2.236 178.575 176.300 0.066 0.000 1.110 26 R CA 1.474 57.623 56.100 0.082 0.000 0.973 26 R CB -0.195 30.141 30.300 0.060 0.000 0.869 26 R HN 0.585 nan 8.270 nan 0.000 0.440 27 E N -0.070 120.148 120.200 0.031 0.000 2.152 27 E HA -0.183 4.171 4.350 0.007 0.000 0.192 27 E C 1.072 177.701 176.600 0.049 0.000 0.983 27 E CA 0.964 57.385 56.400 0.035 0.000 0.818 27 E CB -0.013 29.700 29.700 0.022 0.000 0.758 27 E HN 0.355 nan 8.360 nan 0.000 0.467 28 E N 0.801 121.031 120.200 0.049 0.000 2.107 28 E HA -0.078 4.276 4.350 0.007 0.000 0.191 28 E C 2.185 178.843 176.600 0.097 0.000 0.982 28 E CA 0.725 57.165 56.400 0.067 0.000 0.809 28 E CB -0.047 29.683 29.700 0.050 0.000 0.756 28 E HN 0.192 nan 8.360 nan 0.000 0.459 29 V N 1.964 121.953 119.914 0.125 0.000 2.591 29 V HA -0.166 3.958 4.120 0.007 0.000 0.249 29 V C 1.659 177.793 176.094 0.067 0.000 1.053 29 V CA 1.293 63.647 62.300 0.090 0.000 1.068 29 V CB -0.262 31.608 31.823 0.079 0.000 0.689 29 V HN 0.145 nan 8.190 nan 0.000 0.462 30 N N -0.039 118.708 118.700 0.077 0.000 2.084 30 N HA -0.140 4.605 4.740 0.007 0.000 0.190 30 N C 2.095 177.663 175.510 0.098 0.000 1.030 30 N CA 1.761 54.856 53.050 0.076 0.000 0.849 30 N CB -0.646 37.879 38.487 0.063 0.000 1.012 30 N HN 0.435 nan 8.380 nan 0.000 0.423 31 S N 0.684 116.441 115.700 0.094 0.000 2.359 31 S HA -0.121 4.353 4.470 0.007 0.000 0.223 31 S C 1.916 176.614 174.600 0.163 0.000 1.039 31 S CA 1.043 59.310 58.200 0.111 0.000 1.042 31 S CB -0.496 62.760 63.200 0.093 0.000 0.915 31 S HN 0.279 nan 8.310 nan 0.000 0.439 32 L N 1.292 122.605 121.223 0.151 0.000 2.042 32 L HA -0.035 4.309 4.340 0.007 0.000 0.210 32 L C 2.526 179.523 176.870 0.211 0.000 1.076 32 L CA 2.507 57.451 54.840 0.172 0.000 0.749 32 L CB -1.041 41.083 42.059 0.108 0.000 0.893 32 L HN 0.398 nan 8.230 nan 0.000 0.432 33 S N -0.754 115.054 115.700 0.180 0.000 2.383 33 S HA -0.145 4.329 4.470 0.007 0.000 0.227 33 S C 1.836 176.673 174.600 0.394 0.000 1.026 33 S CA 1.354 59.715 58.200 0.268 0.000 0.981 33 S CB -0.412 62.911 63.200 0.206 0.000 0.818 33 S HN 0.617 nan 8.310 nan 0.000 0.472 34 N N 0.555 119.421 118.700 0.275 0.000 2.216 34 N HA -0.044 4.700 4.740 0.007 0.000 0.183 34 N C 1.528 177.205 175.510 0.278 0.000 1.017 34 N CA 1.200 54.393 53.050 0.238 0.000 0.861 34 N CB -0.748 37.825 38.487 0.144 0.000 0.986 34 N HN 0.704 nan 8.380 nan 0.000 0.428 35 H N -0.898 118.275 119.070 0.171 0.000 2.299 35 H HA -0.118 4.442 4.556 0.006 0.000 0.302 35 H C 1.958 177.392 175.328 0.178 0.000 1.078 35 H CA 1.189 57.327 56.048 0.150 0.000 1.323 35 H CB -0.112 29.735 29.762 0.141 0.000 1.381 35 H HN 0.127 nan 8.280 nan 0.000 0.498 36 F N 1.181 121.233 119.950 0.170 0.000 2.095 36 F HA -0.234 4.297 4.527 0.006 0.000 0.298 36 F C 1.861 177.663 175.800 0.004 0.000 1.104 36 F CA 2.023 60.048 58.000 0.042 0.000 1.232 36 F CB -0.557 38.418 39.000 -0.043 0.000 0.987 36 F HN 0.257 nan 8.300 nan 0.000 0.475 37 H N -1.478 117.623 119.070 0.051 0.000 2.556 37 H HA 0.045 4.605 4.556 0.006 0.000 0.268 37 H C 1.217 176.498 175.328 -0.079 0.000 0.996 37 H CA 0.735 56.715 56.048 -0.114 0.000 1.157 37 H CB -0.257 29.532 29.762 0.045 0.000 1.355 37 H HN 0.257 nan 8.280 nan 0.000 0.597 38 N N -0.171 118.583 118.700 0.089 0.000 2.236 38 N HA 0.009 4.753 4.740 0.007 0.000 0.196 38 N C -0.590 174.954 175.510 0.055 0.000 1.114 38 N CA -0.071 53.027 53.050 0.079 0.000 0.859 38 N CB 0.261 38.817 38.487 0.114 0.000 0.982 38 N HN 0.026 nan 8.380 nan 0.000 0.493 39 L N 1.980 123.212 121.223 0.015 0.000 2.638 39 L HA 0.041 4.385 4.340 0.007 0.000 0.273 39 L C 1.368 178.236 176.870 -0.005 0.000 1.147 39 L CA 0.584 55.439 54.840 0.024 0.000 0.941 39 L CB 0.437 42.496 42.059 -0.001 0.000 1.251 39 L HN 0.162 nan 8.230 nan 0.000 0.479 40 E N 0.987 121.201 120.200 0.022 0.000 2.158 40 E HA -0.093 4.261 4.350 0.007 0.000 0.191 40 E C 1.776 178.390 176.600 0.024 0.000 0.982 40 E CA 1.230 57.636 56.400 0.011 0.000 0.823 40 E CB 0.271 29.980 29.700 0.014 0.000 0.766 40 E HN 0.730 nan 8.360 nan 0.000 0.468 41 S N -0.989 114.744 115.700 0.055 0.000 2.548 41 S HA -0.006 4.469 4.470 0.007 0.000 0.215 41 S C 0.353 175.049 174.600 0.159 0.000 0.976 41 S CA -0.547 57.700 58.200 0.077 0.000 0.908 41 S CB -0.147 63.089 63.200 0.059 0.000 0.781 41 S HN 0.202 nan 8.310 nan 0.000 0.519 42 W N 4.106 125.369 121.300 -0.063 0.000 2.291 42 W HA 0.579 5.243 4.660 0.006 0.000 0.312 42 W C 0.467 176.946 176.519 -0.066 0.000 1.061 42 W CA -1.697 55.612 57.345 -0.059 0.000 1.296 42 W CB 0.658 30.078 29.460 -0.066 0.000 1.223 42 W HN 0.320 nan 8.180 nan 0.000 0.421 43 R N 3.306 123.777 120.500 -0.049 0.000 2.493 43 R HA 0.159 4.503 4.340 0.007 0.000 0.404 43 R C -0.595 175.634 176.300 -0.118 0.000 0.834 43 R CA -0.409 55.592 56.100 -0.165 0.000 1.056 43 R CB -0.713 29.542 30.300 -0.075 0.000 1.620 43 R HN 0.302 nan 8.270 nan 0.000 0.570 44 D N 1.081 121.426 120.400 -0.092 0.000 2.398 44 D HA 0.273 4.917 4.640 0.007 0.000 0.264 44 D C 1.190 177.438 176.300 -0.087 0.000 1.263 44 D CA -0.185 53.798 54.000 -0.029 0.000 1.037 44 D CB 0.521 41.372 40.800 0.085 0.000 1.101 44 D HN 0.054 nan 8.370 nan 0.000 0.551 45 A N -1.107 121.699 122.820 -0.023 0.000 2.206 45 A HA -0.067 4.258 4.320 0.007 0.000 0.211 45 A C 1.912 179.494 177.584 -0.004 0.000 1.158 45 A CA 0.479 52.505 52.037 -0.020 0.000 0.761 45 A CB -0.419 18.584 19.000 0.006 0.000 0.801 45 A HN 0.322 nan 8.150 nan 0.000 0.473 46 R N -0.354 120.164 120.500 0.030 0.000 2.062 46 R HA -0.014 4.331 4.340 0.007 0.000 0.226 46 R C 2.200 178.470 176.300 -0.051 0.000 1.125 46 R CA 0.922 57.092 56.100 0.116 0.000 0.966 46 R CB -0.585 29.922 30.300 0.344 0.000 0.861 46 R HN 0.468 nan 8.270 nan 0.000 0.433 47 R N 1.750 121.901 120.500 -0.581 0.000 2.091 47 R HA -0.151 4.193 4.340 0.007 0.000 0.238 47 R C 1.000 177.122 176.300 -0.297 0.000 1.136 47 R CA 1.848 57.277 56.100 -1.117 0.000 0.959 47 R CB -0.353 29.083 30.300 -1.439 0.000 0.856 47 R HN 0.145 nan 8.270 nan 0.000 0.437 48 D N 0.433 120.719 120.400 -0.191 0.000 2.178 48 D HA -0.119 4.525 4.640 0.007 0.000 0.201 48 D C 1.777 178.069 176.300 -0.013 0.000 0.980 48 D CA 0.853 54.818 54.000 -0.059 0.000 0.842 48 D CB -0.008 40.760 40.800 -0.054 0.000 0.948 48 D HN 0.117 nan 8.370 nan 0.000 0.472 49 K N -0.199 120.206 120.400 0.009 0.000 2.155 49 K HA -0.031 4.293 4.320 0.007 0.000 0.203 49 K C 1.866 178.503 176.600 0.063 0.000 1.052 49 K CA 0.169 56.481 56.287 0.041 0.000 0.948 49 K CB -0.320 32.222 32.500 0.071 0.000 0.728 49 K HN 0.185 nan 8.250 nan 0.000 0.448 50 F N 1.290 121.181 119.950 -0.099 0.000 2.270 50 F HA -0.036 4.494 4.527 0.005 0.000 0.295 50 F C 2.553 178.141 175.800 -0.353 0.000 1.087 50 F CA 0.705 58.597 58.000 -0.180 0.000 1.365 50 F CB -0.312 38.618 39.000 -0.117 0.000 1.056 50 F HN -0.091 nan 8.300 nan 0.000 0.506 51 S N -0.146 115.441 115.700 -0.188 0.000 2.387 51 S HA -0.228 4.246 4.470 0.007 0.000 0.230 51 S C 2.054 176.527 174.600 -0.211 0.000 1.035 51 S CA 1.864 59.958 58.200 -0.177 0.000 1.014 51 S CB -0.367 62.937 63.200 0.172 0.000 0.836 51 S HN 0.532 nan 8.310 nan 0.000 0.466 52 E N -0.238 119.861 120.200 -0.168 0.000 2.122 52 E HA -0.020 4.334 4.350 0.007 0.000 0.190 52 E C 2.147 178.609 176.600 -0.230 0.000 0.977 52 E CA 0.873 57.184 56.400 -0.147 0.000 0.820 52 E CB -0.082 29.570 29.700 -0.080 0.000 0.770 52 E HN 0.377 nan 8.360 nan 0.000 0.462 53 V N 1.727 121.449 119.914 -0.319 0.000 2.407 53 V HA -0.238 3.886 4.120 0.007 0.000 0.248 53 V C 2.333 178.116 176.094 -0.520 0.000 1.055 53 V CA 1.116 63.186 62.300 -0.383 0.000 1.049 53 V CB -0.338 31.248 31.823 -0.395 0.000 0.662 53 V HN 0.216 nan 8.190 nan 0.000 0.455 54 L N 0.166 120.944 121.223 -0.742 0.000 2.046 54 L HA -0.150 4.194 4.340 0.007 0.000 0.208 54 L C 2.062 178.704 176.870 -0.380 0.000 1.077 54 L CA 1.948 56.404 54.840 -0.639 0.000 0.747 54 L CB -1.062 40.543 42.059 -0.756 0.000 0.896 54 L HN 0.310 nan 8.230 nan 0.000 0.432 55 D N -0.773 119.462 120.400 -0.276 0.000 2.218 55 D HA -0.130 4.514 4.640 0.007 0.000 0.204 55 D C 1.698 177.898 176.300 -0.167 0.000 0.976 55 D CA 0.732 54.632 54.000 -0.166 0.000 0.853 55 D CB -0.041 40.703 40.800 -0.094 0.000 0.939 55 D HN 0.365 nan 8.370 nan 0.000 0.481 56 N N 0.000 118.587 118.700 -0.189 0.000 2.424 56 N HA -0.027 4.717 4.740 0.007 0.000 0.178 56 N C 1.678 177.082 175.510 -0.177 0.000 1.060 56 N CA 0.004 52.968 53.050 -0.143 0.000 0.901 56 N CB 0.291 38.708 38.487 -0.118 0.000 0.979 56 N HN 0.187 nan 8.380 nan 0.000 0.451 57 L N 1.491 122.543 121.223 -0.284 0.000 2.095 57 L HA 0.048 4.392 4.340 0.007 0.000 0.204 57 L C 1.859 178.375 176.870 -0.590 0.000 1.080 57 L CA 1.597 56.175 54.840 -0.437 0.000 0.759 57 L CB -0.163 41.574 42.059 -0.537 0.000 0.914 57 L HN -0.123 nan 8.230 nan 0.000 0.439 58 K N -0.967 119.175 120.400 -0.430 0.000 2.097 58 K HA -0.086 4.238 4.320 0.007 0.000 0.206 58 K C 2.117 178.637 176.600 -0.133 0.000 1.049 58 K CA 1.466 57.567 56.287 -0.310 0.000 0.933 58 K CB -0.162 32.230 32.500 -0.180 0.000 0.717 58 K HN 0.282 nan 8.250 nan 0.000 0.442 59 S N 0.347 115.988 115.700 -0.097 0.000 2.368 59 S HA -0.097 4.378 4.470 0.007 0.000 0.224 59 S C 1.971 176.599 174.600 0.046 0.000 1.029 59 S CA 1.474 59.664 58.200 -0.017 0.000 0.988 59 S CB -0.191 62.994 63.200 -0.024 0.000 0.838 59 S HN 0.334 nan 8.310 nan 0.000 0.462 60 T N 2.124 116.703 114.554 0.042 0.000 2.746 60 T HA -0.019 4.335 4.350 0.007 0.000 0.267 60 T C 1.381 176.290 174.700 0.349 0.000 1.039 60 T CA 1.009 63.203 62.100 0.157 0.000 1.142 60 T CB -0.355 68.597 68.868 0.139 0.000 0.866 60 T HN 0.255 nan 8.240 nan 0.000 0.444 61 F N 2.605 122.590 119.950 0.059 0.000 2.102 61 F HA -0.044 4.487 4.527 0.006 0.000 0.298 61 F C 2.344 178.232 175.800 0.148 0.000 1.105 61 F CA 0.350 58.412 58.000 0.104 0.000 1.239 61 F CB -1.189 37.833 39.000 0.037 0.000 0.991 61 F HN 0.208 nan 8.300 nan 0.000 0.474 62 N N 0.363 119.234 118.700 0.285 0.000 2.381 62 N HA -0.151 4.593 4.740 0.007 0.000 0.182 62 N C 1.658 177.255 175.510 0.144 0.000 1.025 62 N CA 0.935 54.092 53.050 0.178 0.000 0.888 62 N CB -0.354 38.197 38.487 0.105 0.000 0.965 62 N HN 0.486 nan 8.380 nan 0.000 0.438 63 E N 0.119 120.416 120.200 0.162 0.000 2.076 63 E HA -0.080 4.274 4.350 0.007 0.000 0.190 63 E C 1.522 178.217 176.600 0.158 0.000 0.979 63 E CA 0.373 56.850 56.400 0.128 0.000 0.807 63 E CB -0.135 29.636 29.700 0.118 0.000 0.761 63 E HN 0.219 nan 8.360 nan 0.000 0.454 64 F N 2.227 122.233 119.950 0.094 0.000 2.134 64 F HA -0.229 4.302 4.527 0.006 0.000 0.299 64 F C 1.842 177.682 175.800 0.067 0.000 1.097 64 F CA 2.009 60.058 58.000 0.081 0.000 1.264 64 F CB -0.238 38.815 39.000 0.089 0.000 1.001 64 F HN -0.050 nan 8.300 nan 0.000 0.479 65 D N -0.085 120.376 120.400 0.102 0.000 2.106 65 D HA -0.305 4.339 4.640 0.007 0.000 0.191 65 D C 2.220 178.460 176.300 -0.101 0.000 0.997 65 D CA 1.877 55.869 54.000 -0.014 0.000 0.834 65 D CB -0.359 40.493 40.800 0.087 0.000 0.956 65 D HN 0.602 nan 8.370 nan 0.000 0.448 66 E N -0.261 119.912 120.200 -0.045 0.000 2.051 66 E HA -0.220 4.135 4.350 0.007 0.000 0.192 66 E C 2.010 178.556 176.600 -0.091 0.000 0.991 66 E CA 1.286 57.658 56.400 -0.046 0.000 0.799 66 E CB -0.313 29.382 29.700 -0.009 0.000 0.748 66 E HN 0.313 nan 8.360 nan 0.000 0.449 67 A N 1.301 124.043 122.820 -0.129 0.000 1.902 67 A HA -0.050 4.274 4.320 0.007 0.000 0.217 67 A C 2.474 179.919 177.584 -0.232 0.000 1.181 67 A CA 1.861 53.805 52.037 -0.155 0.000 0.623 67 A CB -0.916 18.006 19.000 -0.131 0.000 0.818 67 A HN 0.468 nan 8.150 nan 0.000 0.443 68 A N -0.658 121.903 122.820 -0.432 0.000 1.883 68 A HA -0.244 4.081 4.320 0.007 0.000 0.217 68 A C 2.124 179.605 177.584 -0.172 0.000 1.186 68 A CA 1.715 53.512 52.037 -0.401 0.000 0.624 68 A CB -0.665 17.938 19.000 -0.662 0.000 0.822 68 A HN 0.644 nan 8.150 nan 0.000 0.444 69 Q N -0.465 119.258 119.800 -0.129 0.000 2.135 69 Q HA -0.252 4.093 4.340 0.007 0.000 0.204 69 Q C 2.112 178.101 176.000 -0.019 0.000 0.981 69 Q CA 1.818 57.589 55.803 -0.054 0.000 0.856 69 Q CB -0.250 28.466 28.738 -0.037 0.000 0.902 69 Q HN 0.981 nan 8.270 nan 0.000 0.425 70 E N 0.018 120.203 120.200 -0.026 0.000 2.107 70 E HA -0.180 4.175 4.350 0.007 0.000 0.191 70 E C 1.928 178.560 176.600 0.053 0.000 0.982 70 E CA 0.571 56.977 56.400 0.009 0.000 0.809 70 E CB -0.088 29.603 29.700 -0.014 0.000 0.756 70 E HN 0.201 nan 8.360 nan 0.000 0.459 71 Q N 0.780 120.598 119.800 0.030 0.000 2.079 71 Q HA -0.063 4.281 4.340 0.007 0.000 0.200 71 Q C 2.358 178.466 176.000 0.179 0.000 0.974 71 Q CA 1.065 56.935 55.803 0.111 0.000 0.840 71 Q CB -0.153 28.626 28.738 0.068 0.000 0.898 71 Q HN 0.448 nan 8.270 nan 0.000 0.430 72 I N 0.573 121.197 120.570 0.091 0.000 2.226 72 I HA -0.289 3.885 4.170 0.007 0.000 0.245 72 I C 2.321 178.491 176.117 0.089 0.000 1.100 72 I CA 1.073 62.419 61.300 0.076 0.000 1.374 72 I CB -0.330 37.680 38.000 0.016 0.000 1.057 72 I HN 0.079 nan 8.210 nan 0.000 0.413 73 A N -0.038 122.837 122.820 0.092 0.000 1.883 73 A HA -0.288 4.036 4.320 0.007 0.000 0.217 73 A C 2.097 179.762 177.584 0.134 0.000 1.186 73 A CA 1.743 53.834 52.037 0.090 0.000 0.624 73 A CB -1.250 17.798 19.000 0.081 0.000 0.822 73 A HN 0.652 nan 8.150 nan 0.000 0.444 74 W N 0.613 121.913 121.300 -0.000 0.000 2.354 74 W HA -0.148 4.516 4.660 0.006 0.000 0.315 74 W C 1.855 178.380 176.519 0.011 0.000 1.206 74 W CA 1.937 59.284 57.345 0.004 0.000 1.290 74 W CB -0.493 28.969 29.460 0.003 0.000 1.152 74 W HN 0.253 nan 8.180 nan 0.000 0.489 75 L N 0.642 121.927 121.223 0.103 0.000 2.042 75 L HA -0.263 4.081 4.340 0.007 0.000 0.210 75 L C 2.540 179.322 176.870 -0.146 0.000 1.076 75 L CA 1.784 56.564 54.840 -0.099 0.000 0.749 75 L CB -0.894 41.230 42.059 0.108 0.000 0.893 75 L HN -0.056 nan 8.230 nan 0.000 0.432 76 K N -0.283 120.082 120.400 -0.058 0.000 2.147 76 K HA -0.231 4.093 4.320 0.007 0.000 0.205 76 K C 2.031 178.573 176.600 -0.096 0.000 1.049 76 K CA 1.416 57.669 56.287 -0.057 0.000 0.936 76 K CB -0.028 32.461 32.500 -0.018 0.000 0.722 76 K HN 0.298 nan 8.250 nan 0.000 0.446 77 E N 0.920 121.044 120.200 -0.127 0.000 2.028 77 E HA -0.156 4.198 4.350 0.007 0.000 0.191 77 E C 2.043 178.505 176.600 -0.229 0.000 0.988 77 E CA 0.932 57.242 56.400 -0.150 0.000 0.799 77 E CB 0.194 29.814 29.700 -0.134 0.000 0.755 77 E HN 0.097 nan 8.360 nan 0.000 0.447 78 R N 0.239 120.492 120.500 -0.410 0.000 2.103 78 R HA -0.174 4.170 4.340 0.007 0.000 0.242 78 R C 2.451 178.605 176.300 -0.243 0.000 1.142 78 R CA 1.499 57.342 56.100 -0.429 0.000 0.960 78 R CB -0.594 29.289 30.300 -0.695 0.000 0.858 78 R HN 0.381 nan 8.270 nan 0.000 0.439 79 I N -0.432 120.026 120.570 -0.188 0.000 2.423 79 I HA -0.238 3.936 4.170 0.007 0.000 0.254 79 I C 1.402 177.467 176.117 -0.087 0.000 1.151 79 I CA 1.314 62.547 61.300 -0.111 0.000 1.421 79 I CB -0.050 37.906 38.000 -0.075 0.000 1.079 79 I HN 0.123 nan 8.210 nan 0.000 0.431 80 R N 0.000 120.445 120.500 -0.092 0.000 0.000 80 R HA 0.000 4.344 4.340 0.007 0.000 0.000 80 R CA 0.000 56.050 56.100 -0.083 0.000 0.000 80 R CB 0.000 30.267 30.300 -0.056 0.000 0.000 80 R HN 0.000 nan 8.270 nan 0.000 0.000