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 3a1p_1_B DATA FIRST_RESID 9 DATA SEQUENCE VFVDDHLLEK VLELNAKGEK RLIKTWSRRS TIVPEMVGHT IAVYNGKQHV DATA SEQUENCE PVYITENMVG HKLGEFAPTR TYRGHGKEAK ATKKK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.265 176.094 0.285 0.000 1.182 9 V CA 0.000 62.409 62.300 0.181 0.000 1.235 9 V CB 0.000 31.871 31.823 0.080 0.000 1.184 10 F N 3.548 123.512 119.950 0.023 0.000 2.719 10 F HA 0.937 5.464 4.527 -0.001 0.000 0.309 10 F C -1.738 174.082 175.800 0.034 0.000 1.138 10 F CA -1.206 56.810 58.000 0.026 0.000 0.943 10 F CB 1.489 40.505 39.000 0.027 0.000 1.304 10 F HN 0.203 nan 8.300 nan 0.000 0.445 11 V N 1.702 121.551 119.914 -0.108 0.000 2.495 11 V HA 0.293 4.412 4.120 -0.001 0.000 0.298 11 V C -0.824 175.275 176.094 0.010 0.000 1.031 11 V CA -0.631 61.558 62.300 -0.185 0.000 0.871 11 V CB 1.474 33.258 31.823 -0.065 0.000 0.988 11 V HN 0.867 nan 8.190 nan 0.000 0.432 12 D N 3.546 123.938 120.400 -0.013 0.000 2.426 12 D HA -0.025 4.614 4.640 -0.001 0.000 0.261 12 D C 1.155 177.540 176.300 0.142 0.000 1.245 12 D CA 0.282 54.386 54.000 0.174 0.000 0.917 12 D CB 0.712 41.614 40.800 0.170 0.000 1.123 12 D HN 0.557 nan 8.370 nan 0.000 0.508 13 D N 2.621 123.119 120.400 0.162 0.000 2.133 13 D HA -0.277 4.362 4.640 -0.001 0.000 0.192 13 D C 1.397 177.758 176.300 0.102 0.000 1.001 13 D CA 1.354 55.422 54.000 0.113 0.000 0.844 13 D CB -0.253 40.614 40.800 0.111 0.000 0.944 13 D HN 0.681 nan 8.370 nan 0.000 0.447 14 H N 0.379 119.484 119.070 0.058 0.000 2.319 14 H HA -0.149 4.407 4.556 -0.001 0.000 0.297 14 H C 2.078 177.427 175.328 0.035 0.000 1.097 14 H CA 1.580 57.658 56.048 0.049 0.000 1.285 14 H CB -0.370 29.432 29.762 0.067 0.000 1.368 14 H HN 0.065 nan 8.280 nan 0.000 0.495 15 L N -0.295 121.009 121.223 0.135 0.000 2.046 15 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 15 L C 2.238 179.082 176.870 -0.043 0.000 1.077 15 L CA 1.526 56.392 54.840 0.044 0.000 0.747 15 L CB -0.940 41.157 42.059 0.064 0.000 0.896 15 L HN 0.409 nan 8.230 nan 0.000 0.432 16 L N 0.067 121.276 121.223 -0.024 0.000 2.017 16 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 16 L C 2.540 179.370 176.870 -0.067 0.000 1.073 16 L CA 2.255 57.069 54.840 -0.044 0.000 0.745 16 L CB -0.955 41.096 42.059 -0.013 0.000 0.894 16 L HN 0.619 nan 8.230 nan 0.000 0.432 17 E N -0.500 119.657 120.200 -0.072 0.000 2.070 17 E HA -0.352 3.998 4.350 -0.001 0.000 0.197 17 E C 2.202 178.730 176.600 -0.121 0.000 1.004 17 E CA 1.709 58.053 56.400 -0.094 0.000 0.805 17 E CB -0.118 29.507 29.700 -0.125 0.000 0.744 17 E HN 0.341 nan 8.360 nan 0.000 0.451 18 K N 0.232 120.534 120.400 -0.164 0.000 2.032 18 K HA -0.119 4.201 4.320 -0.001 0.000 0.209 18 K C 2.025 178.533 176.600 -0.153 0.000 1.048 18 K CA 1.448 57.643 56.287 -0.153 0.000 0.927 18 K CB -0.499 31.912 32.500 -0.149 0.000 0.712 18 K HN 0.095 nan 8.250 nan 0.000 0.441 19 V N 0.962 120.758 119.914 -0.196 0.000 2.295 19 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 19 V C 2.281 178.305 176.094 -0.117 0.000 1.049 19 V CA 1.774 63.898 62.300 -0.294 0.000 1.024 19 V CB -0.420 31.233 31.823 -0.284 0.000 0.648 19 V HN 0.293 nan 8.190 nan 0.000 0.447 20 L N -0.241 120.942 121.223 -0.067 0.000 2.046 20 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 20 L C 2.623 179.487 176.870 -0.010 0.000 1.077 20 L CA 2.117 56.945 54.840 -0.020 0.000 0.747 20 L CB -0.633 41.413 42.059 -0.022 0.000 0.896 20 L HN 0.462 nan 8.230 nan 0.000 0.432 21 E N 0.642 120.823 120.200 -0.031 0.000 2.058 21 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 21 E C 2.372 178.975 176.600 0.005 0.000 0.997 21 E CA 1.275 57.663 56.400 -0.020 0.000 0.801 21 E CB -0.037 29.640 29.700 -0.039 0.000 0.746 21 E HN 0.440 nan 8.360 nan 0.000 0.450 22 L N 0.827 122.058 121.223 0.013 0.000 2.046 22 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 22 L C 2.328 179.262 176.870 0.106 0.000 1.077 22 L CA 0.916 55.802 54.840 0.077 0.000 0.747 22 L CB -0.518 41.631 42.059 0.150 0.000 0.896 22 L HN 0.190 nan 8.230 nan 0.000 0.432 23 N N 0.326 119.099 118.700 0.122 0.000 2.223 23 N HA -0.158 4.581 4.740 -0.001 0.000 0.185 23 N C 1.804 177.340 175.510 0.043 0.000 1.016 23 N CA 1.503 54.609 53.050 0.094 0.000 0.863 23 N CB -0.226 38.319 38.487 0.097 0.000 0.983 23 N HN 0.324 nan 8.380 nan 0.000 0.429 24 A N 1.026 123.865 122.820 0.032 0.000 1.968 24 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 24 A C 2.074 179.668 177.584 0.016 0.000 1.169 24 A CA 1.128 53.175 52.037 0.018 0.000 0.638 24 A CB -0.138 18.868 19.000 0.011 0.000 0.812 24 A HN 0.216 nan 8.150 nan 0.000 0.446 25 K N -1.864 118.549 120.400 0.021 0.000 2.305 25 K HA 0.183 4.503 4.320 -0.001 0.000 0.199 25 K C 1.134 177.744 176.600 0.017 0.000 1.047 25 K CA 0.555 56.852 56.287 0.017 0.000 0.976 25 K CB 0.001 32.512 32.500 0.019 0.000 0.765 25 K HN 0.647 nan 8.250 nan 0.000 0.474 26 G N 1.941 110.754 108.800 0.021 0.000 2.143 26 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.249 26 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.249 26 G C -0.269 174.638 174.900 0.012 0.000 0.981 26 G CA -0.025 45.081 45.100 0.011 0.000 0.665 26 G HN 0.175 nan 8.290 nan 0.000 0.528 27 E N 0.131 120.350 120.200 0.031 0.000 2.318 27 E HA 0.592 4.941 4.350 -0.001 0.000 0.265 27 E C 0.128 176.763 176.600 0.057 0.000 1.069 27 E CA -0.307 56.115 56.400 0.036 0.000 0.893 27 E CB 0.920 30.644 29.700 0.040 0.000 1.076 27 E HN 0.138 nan 8.360 nan 0.000 0.414 28 K N 1.937 122.367 120.400 0.050 0.000 2.535 28 K HA 0.395 4.715 4.320 -0.001 0.000 0.253 28 K C -0.389 176.261 176.600 0.082 0.000 0.953 28 K CA -0.424 55.905 56.287 0.070 0.000 0.863 28 K CB 2.309 34.824 32.500 0.025 0.000 1.111 28 K HN 0.412 nan 8.250 nan 0.000 0.431 29 R N 2.417 122.985 120.500 0.114 0.000 2.673 29 R HA 0.357 4.696 4.340 -0.001 0.000 0.281 29 R C -0.922 175.418 176.300 0.068 0.000 0.991 29 R CA -0.978 55.164 56.100 0.069 0.000 0.896 29 R CB 1.364 31.692 30.300 0.047 0.000 1.201 29 R HN 0.414 nan 8.270 nan 0.000 0.457 30 L N 4.951 126.197 121.223 0.039 0.000 2.499 30 L HA 0.277 4.617 4.340 -0.001 0.000 0.273 30 L C -0.892 175.973 176.870 -0.007 0.000 1.195 30 L CA 0.813 55.665 54.840 0.021 0.000 0.882 30 L CB 0.379 42.439 42.059 0.001 0.000 1.133 30 L HN 0.511 nan 8.230 nan 0.000 0.483 31 I N 5.796 126.353 120.570 -0.022 0.000 2.362 31 I HA 0.321 4.491 4.170 -0.001 0.000 0.289 31 I C -0.011 176.063 176.117 -0.073 0.000 0.994 31 I CA -0.737 60.538 61.300 -0.042 0.000 1.158 31 I CB 1.067 39.029 38.000 -0.064 0.000 1.315 31 I HN 0.551 nan 8.210 nan 0.000 0.451 32 K N 3.833 124.167 120.400 -0.110 0.000 2.205 32 K HA 0.564 4.884 4.320 -0.001 0.000 0.279 32 K C -0.302 176.197 176.600 -0.170 0.000 1.027 32 K CA -0.261 55.855 56.287 -0.284 0.000 0.932 32 K CB 1.795 33.986 32.500 -0.514 0.000 1.032 32 K HN 0.529 nan 8.250 nan 0.000 0.466 33 T N 1.279 115.692 114.554 -0.235 0.000 2.932 33 T HA 0.310 4.659 4.350 -0.001 0.000 0.318 33 T C -0.787 173.837 174.700 -0.126 0.000 1.265 33 T CA -0.637 61.456 62.100 -0.011 0.000 1.036 33 T CB 0.619 69.541 68.868 0.090 0.000 1.209 33 T HN 0.658 nan 8.240 nan 0.000 0.484 34 W N 2.363 123.743 121.300 0.134 0.000 3.123 34 W HA 0.278 4.938 4.660 -0.001 0.000 0.383 34 W C 1.048 177.631 176.519 0.106 0.000 1.102 34 W CA -0.542 56.861 57.345 0.098 0.000 1.865 34 W CB 0.560 30.001 29.460 -0.032 0.000 1.111 34 W HN 0.592 nan 8.180 nan 0.000 0.621 35 S N 1.423 117.280 115.700 0.261 0.000 2.835 35 S HA 0.244 4.714 4.470 -0.001 0.000 0.286 35 S C 1.143 175.817 174.600 0.124 0.000 1.194 35 S CA -0.397 57.923 58.200 0.200 0.000 1.031 35 S CB 0.139 63.449 63.200 0.185 0.000 1.216 35 S HN 0.176 nan 8.310 nan 0.000 0.502 36 R N 1.925 122.503 120.500 0.129 0.000 2.189 36 R HA 0.125 4.465 4.340 -0.001 0.000 0.218 36 R C 2.065 178.401 176.300 0.060 0.000 1.074 36 R CA 0.623 56.772 56.100 0.082 0.000 0.991 36 R CB -0.011 30.336 30.300 0.078 0.000 0.883 36 R HN 0.406 nan 8.270 nan 0.000 0.457 37 R N 1.079 121.641 120.500 0.104 0.000 2.119 37 R HA 0.014 4.353 4.340 -0.001 0.000 0.222 37 R C 1.021 177.222 176.300 -0.164 0.000 1.088 37 R CA 0.736 56.904 56.100 0.114 0.000 0.984 37 R CB -0.489 30.045 30.300 0.390 0.000 0.884 37 R HN 0.208 nan 8.270 nan 0.000 0.447 38 S N 1.086 116.549 115.700 -0.395 0.000 2.558 38 S HA -0.006 4.463 4.470 -0.001 0.000 0.291 38 S C 0.131 174.516 174.600 -0.358 0.000 1.306 38 S CA -0.106 57.649 58.200 -0.741 0.000 1.056 38 S CB 0.625 63.554 63.200 -0.453 0.000 0.836 38 S HN 0.073 nan 8.310 nan 0.000 0.504 39 T N 3.497 117.837 114.554 -0.356 0.000 2.909 39 T HA 0.383 4.733 4.350 -0.001 0.000 0.289 39 T C 0.420 175.072 174.700 -0.081 0.000 1.005 39 T CA -0.506 61.510 62.100 -0.140 0.000 1.084 39 T CB 0.308 69.113 68.868 -0.105 0.000 0.975 39 T HN 0.599 nan 8.240 nan 0.000 0.509 40 I N 3.397 123.967 120.570 -0.001 0.000 2.471 40 I HA 0.267 4.437 4.170 -0.001 0.000 0.286 40 I C 0.391 176.503 176.117 -0.007 0.000 1.079 40 I CA -0.412 60.893 61.300 0.008 0.000 1.398 40 I CB 0.632 38.668 38.000 0.059 0.000 1.403 40 I HN 0.345 nan 8.210 nan 0.000 0.530 41 V N 4.124 124.026 119.914 -0.019 0.000 2.815 41 V HA 0.444 4.563 4.120 -0.001 0.000 0.314 41 V C -2.177 173.910 176.094 -0.011 0.000 1.064 41 V CA -1.925 60.366 62.300 -0.014 0.000 0.952 41 V CB 1.254 33.068 31.823 -0.015 0.000 1.020 41 V HN 0.466 nan 8.190 nan 0.000 0.439 42 P HA -0.190 nan 4.420 nan 0.000 0.218 42 P C 1.150 178.449 177.300 -0.001 0.000 1.150 42 P CA 1.792 64.886 63.100 -0.009 0.000 0.841 42 P CB 0.169 31.865 31.700 -0.007 0.000 0.784 43 E N -1.689 118.517 120.200 0.010 0.000 2.338 43 E HA -0.085 4.264 4.350 -0.001 0.000 0.197 43 E C 1.648 178.302 176.600 0.090 0.000 1.007 43 E CA 0.969 57.390 56.400 0.035 0.000 0.849 43 E CB -0.685 29.028 29.700 0.022 0.000 0.774 43 E HN 0.367 nan 8.360 nan 0.000 0.506 44 M N 0.040 119.674 119.600 0.056 0.000 2.556 44 M HA 0.058 4.538 4.480 -0.001 0.000 0.245 44 M C -0.014 176.313 176.300 0.045 0.000 1.128 44 M CA -0.005 55.351 55.300 0.093 0.000 1.069 44 M CB 0.618 33.213 32.600 -0.008 0.000 1.469 44 M HN -0.179 nan 8.290 nan 0.000 0.494 45 V N 1.665 121.558 119.914 -0.034 0.000 2.540 45 V HA 0.211 4.331 4.120 -0.001 0.000 0.297 45 V C 1.284 177.246 176.094 -0.219 0.000 1.024 45 V CA 1.062 63.278 62.300 -0.141 0.000 1.105 45 V CB -0.024 31.738 31.823 -0.101 0.000 0.938 45 V HN 0.810 nan 8.190 nan 0.000 0.482 46 G N 3.149 111.702 108.800 -0.411 0.000 2.176 46 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.232 46 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.232 46 G C 0.195 174.858 174.900 -0.395 0.000 0.986 46 G CA -0.071 44.775 45.100 -0.423 0.000 0.643 46 G HN 0.696 nan 8.290 nan 0.000 0.522 47 H N 0.270 119.178 119.070 -0.271 0.000 2.495 47 H HA 0.603 5.158 4.556 -0.001 0.000 0.350 47 H C -0.269 174.979 175.328 -0.133 0.000 1.202 47 H CA 0.651 56.621 56.048 -0.130 0.000 1.322 47 H CB 1.415 31.118 29.762 -0.098 0.000 1.544 47 H HN 0.078 nan 8.280 nan 0.000 0.565 48 T N 3.165 117.808 114.554 0.147 0.000 2.842 48 T HA 0.395 4.744 4.350 -0.001 0.000 0.308 48 T C 0.493 175.224 174.700 0.052 0.000 1.041 48 T CA -0.483 61.681 62.100 0.108 0.000 0.964 48 T CB -0.119 68.835 68.868 0.144 0.000 0.972 48 T HN 0.270 nan 8.240 nan 0.000 0.460 49 I N 2.627 123.207 120.570 0.016 0.000 2.354 49 I HA 0.561 4.730 4.170 -0.001 0.000 0.292 49 I C 0.414 176.534 176.117 0.006 0.000 0.989 49 I CA -1.136 60.161 61.300 -0.004 0.000 1.188 49 I CB 1.516 39.506 38.000 -0.017 0.000 1.342 49 I HN 0.561 nan 8.210 nan 0.000 0.457 50 A N 7.221 130.034 122.820 -0.011 0.000 2.391 50 A HA 0.575 4.894 4.320 -0.001 0.000 0.316 50 A C -0.283 177.332 177.584 0.052 0.000 1.381 50 A CA -0.395 51.649 52.037 0.012 0.000 0.998 50 A CB 0.104 19.076 19.000 -0.048 0.000 1.147 50 A HN 0.483 nan 8.150 nan 0.000 0.545 51 V N 3.317 123.262 119.914 0.051 0.000 2.465 51 V HA 0.128 4.247 4.120 -0.001 0.000 0.279 51 V C -0.084 175.985 176.094 -0.042 0.000 1.045 51 V CA -0.503 61.814 62.300 0.027 0.000 0.938 51 V CB 0.780 32.628 31.823 0.041 0.000 0.986 51 V HN 0.741 nan 8.190 nan 0.000 0.467 52 Y N 5.213 125.308 120.300 -0.342 0.000 2.425 52 Y HA 0.182 4.732 4.550 -0.001 0.000 0.331 52 Y C 1.230 176.995 175.900 -0.225 0.000 1.157 52 Y CA -0.500 57.274 58.100 -0.542 0.000 1.372 52 Y CB 0.850 38.870 38.460 -0.733 0.000 1.253 52 Y HN 0.830 nan 8.280 nan 0.000 0.536 53 N N 1.942 120.278 118.700 -0.608 0.000 2.200 53 N HA 0.240 4.980 4.740 -0.001 0.000 0.224 53 N C 0.888 176.137 175.510 -0.436 0.000 1.179 53 N CA 0.376 53.205 53.050 -0.369 0.000 0.877 53 N CB 0.817 39.146 38.487 -0.263 0.000 1.072 53 N HN 0.845 nan 8.380 nan 0.000 0.519 54 G N 0.417 108.727 108.800 -0.818 0.000 2.259 54 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.217 54 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.217 54 G C 0.695 175.308 174.900 -0.478 0.000 1.001 54 G CA 0.420 45.271 45.100 -0.414 0.000 0.627 54 G HN 0.546 nan 8.290 nan 0.000 0.501 55 K N -0.666 119.310 120.400 -0.708 0.000 2.631 55 K HA 0.380 4.699 4.320 -0.001 0.000 0.200 55 K C 0.666 177.079 176.600 -0.311 0.000 1.481 55 K CA 0.323 56.417 56.287 -0.322 0.000 1.087 55 K CB 0.633 33.034 32.500 -0.164 0.000 1.502 55 K HN 0.361 nan 8.250 nan 0.000 0.560 56 Q N -0.277 119.229 119.800 -0.490 0.000 2.495 56 Q HA 0.291 4.631 4.340 -0.001 0.000 0.287 56 Q C -1.666 174.144 176.000 -0.317 0.000 1.078 56 Q CA -0.934 54.733 55.803 -0.228 0.000 0.793 56 Q CB 2.202 30.875 28.738 -0.107 0.000 1.459 56 Q HN 0.198 nan 8.270 nan 0.000 0.422 57 H N -0.175 118.875 119.070 -0.033 0.000 2.594 57 H HA 0.310 4.865 4.556 -0.001 0.000 0.304 57 H C -0.886 174.405 175.328 -0.063 0.000 1.068 57 H CA -0.219 55.798 56.048 -0.051 0.000 1.308 57 H CB 0.827 30.543 29.762 -0.077 0.000 1.409 57 H HN 0.101 nan 8.280 nan 0.000 0.460 58 V N 7.258 127.183 119.914 0.017 0.000 2.385 58 V HA 0.188 4.307 4.120 -0.001 0.000 0.269 58 V C -1.911 174.206 176.094 0.039 0.000 1.043 58 V CA -1.819 60.489 62.300 0.014 0.000 0.906 58 V CB 0.895 32.713 31.823 -0.008 0.000 0.995 58 V HN 0.715 nan 8.190 nan 0.000 0.467 59 P HA 0.188 nan 4.420 nan 0.000 0.271 59 P C -0.881 176.447 177.300 0.047 0.000 1.216 59 P CA 0.045 63.168 63.100 0.039 0.000 0.771 59 P CB 1.466 33.187 31.700 0.035 0.000 0.864 60 V N 4.840 124.778 119.914 0.040 0.000 2.483 60 V HA 0.146 4.265 4.120 -0.001 0.000 0.297 60 V C -0.548 175.549 176.094 0.005 0.000 1.027 60 V CA -0.742 61.566 62.300 0.012 0.000 0.855 60 V CB 1.343 33.155 31.823 -0.019 0.000 0.995 60 V HN 0.442 nan 8.190 nan 0.000 0.424 61 Y N 6.148 126.398 120.300 -0.084 0.000 2.504 61 Y HA 0.427 4.977 4.550 -0.001 0.000 0.351 61 Y C 0.330 176.154 175.900 -0.126 0.000 0.988 61 Y CA -1.077 56.976 58.100 -0.078 0.000 1.239 61 Y CB 0.390 38.810 38.460 -0.067 0.000 1.128 61 Y HN 0.463 nan 8.280 nan 0.000 0.525 62 I N 6.602 126.824 120.570 -0.580 0.000 2.587 62 I HA 0.009 4.178 4.170 -0.001 0.000 0.284 62 I C 0.765 176.575 176.117 -0.511 0.000 1.134 62 I CA 0.341 61.358 61.300 -0.473 0.000 1.410 62 I CB -0.240 37.575 38.000 -0.308 0.000 1.392 62 I HN 0.655 nan 8.210 nan 0.000 0.545 63 T N 2.324 116.688 114.554 -0.317 0.000 2.942 63 T HA 0.364 4.713 4.350 -0.001 0.000 0.289 63 T C 0.997 175.624 174.700 -0.122 0.000 1.044 63 T CA -0.779 61.210 62.100 -0.184 0.000 1.023 63 T CB 2.344 71.158 68.868 -0.090 0.000 1.123 63 T HN 0.508 nan 8.240 nan 0.000 0.512 64 E N 1.200 121.361 120.200 -0.066 0.000 2.097 64 E HA -0.195 4.154 4.350 -0.001 0.000 0.196 64 E C 1.879 178.477 176.600 -0.003 0.000 1.000 64 E CA 1.501 57.882 56.400 -0.032 0.000 0.804 64 E CB -0.308 29.384 29.700 -0.014 0.000 0.740 64 E HN 0.649 nan 8.360 nan 0.000 0.454 65 N N 0.697 119.400 118.700 0.005 0.000 2.205 65 N HA -0.162 4.578 4.740 -0.001 0.000 0.186 65 N C 1.845 177.434 175.510 0.131 0.000 1.015 65 N CA 1.129 54.213 53.050 0.057 0.000 0.862 65 N CB -0.406 38.107 38.487 0.043 0.000 0.986 65 N HN 0.290 nan 8.380 nan 0.000 0.429 66 M N 0.757 120.382 119.600 0.043 0.000 2.476 66 M HA 0.020 4.500 4.480 -0.001 0.000 0.262 66 M C 0.192 176.618 176.300 0.209 0.000 1.079 66 M CA 0.210 55.575 55.300 0.108 0.000 1.104 66 M CB 0.138 32.569 32.600 -0.282 0.000 1.409 66 M HN -0.210 nan 8.290 nan 0.000 0.467 67 V N 1.424 121.392 119.914 0.090 0.000 2.617 67 V HA 0.077 4.196 4.120 -0.001 0.000 0.304 67 V C 1.302 177.422 176.094 0.042 0.000 1.040 67 V CA 1.390 63.721 62.300 0.051 0.000 1.149 67 V CB 0.026 31.856 31.823 0.013 0.000 0.914 67 V HN 0.808 nan 8.190 nan 0.000 0.487 68 G N 3.145 111.949 108.800 0.008 0.000 2.232 68 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.226 68 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.226 68 G C 0.225 175.046 174.900 -0.132 0.000 0.996 68 G CA 0.011 45.062 45.100 -0.083 0.000 0.626 68 G HN 0.702 nan 8.290 nan 0.000 0.509 69 H N 0.760 119.883 119.070 0.088 0.000 2.499 69 H HA 0.493 5.049 4.556 -0.001 0.000 0.352 69 H C 0.182 175.558 175.328 0.079 0.000 1.237 69 H CA -0.096 56.012 56.048 0.100 0.000 1.343 69 H CB 0.892 30.790 29.762 0.226 0.000 1.578 69 H HN 0.051 nan 8.280 nan 0.000 0.577 70 K N 1.716 122.216 120.400 0.167 0.000 2.143 70 K HA 0.142 4.461 4.320 -0.001 0.000 0.272 70 K C 1.500 178.155 176.600 0.091 0.000 1.001 70 K CA -0.444 55.882 56.287 0.066 0.000 0.915 70 K CB 1.365 33.872 32.500 0.013 0.000 1.047 70 K HN 0.468 nan 8.250 nan 0.000 0.458 71 L N 1.344 122.627 121.223 0.101 0.000 2.127 71 L HA -0.185 4.155 4.340 -0.001 0.000 0.211 71 L C 2.126 179.053 176.870 0.096 0.000 1.089 71 L CA 1.685 56.626 54.840 0.169 0.000 0.757 71 L CB -0.443 41.672 42.059 0.093 0.000 0.899 71 L HN 0.908 nan 8.230 nan 0.000 0.434 72 G N -0.581 108.222 108.800 0.006 0.000 2.448 72 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.219 72 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.219 72 G C 1.336 176.150 174.900 -0.143 0.000 1.127 72 G CA 0.374 45.453 45.100 -0.036 0.000 0.766 72 G HN 0.446 nan 8.290 nan 0.000 0.552 73 E N -0.615 119.393 120.200 -0.320 0.000 2.401 73 E HA -0.038 4.312 4.350 -0.001 0.000 0.199 73 E C 0.921 177.020 176.600 -0.835 0.000 1.023 73 E CA 0.478 56.499 56.400 -0.631 0.000 0.859 73 E CB -0.123 29.021 29.700 -0.927 0.000 0.780 73 E HN 0.676 nan 8.360 nan 0.000 0.523 74 F N -0.911 119.021 119.950 -0.031 0.000 2.688 74 F HA 0.353 4.880 4.527 -0.001 0.000 0.310 74 F C 0.552 176.335 175.800 -0.028 0.000 1.098 74 F CA -0.460 57.520 58.000 -0.033 0.000 1.228 74 F CB 1.109 40.089 39.000 -0.034 0.000 1.042 74 F HN -0.174 nan 8.300 nan 0.000 0.557 75 A N 2.268 125.117 122.820 0.048 0.000 2.978 75 A HA 0.498 4.817 4.320 -0.001 0.000 0.341 75 A C -2.608 174.953 177.584 -0.038 0.000 1.105 75 A CA -1.271 50.773 52.037 0.010 0.000 0.819 75 A CB -0.187 18.814 19.000 0.003 0.000 1.080 75 A HN -0.091 nan 8.150 nan 0.000 0.476 76 P HA 0.383 nan 4.420 nan 0.000 0.278 76 P C -0.030 177.227 177.300 -0.071 0.000 1.266 76 P CA 0.018 63.096 63.100 -0.038 0.000 0.807 76 P CB 0.866 32.564 31.700 -0.003 0.000 1.094 77 T N 0.430 114.943 114.554 -0.068 0.000 2.868 77 T HA 0.251 4.600 4.350 -0.001 0.000 0.292 77 T C 1.094 175.714 174.700 -0.135 0.000 1.028 77 T CA -0.546 61.494 62.100 -0.100 0.000 1.059 77 T CB 0.453 69.278 68.868 -0.070 0.000 0.991 77 T HN 0.300 nan 8.240 nan 0.000 0.531 78 R N 0.396 120.805 120.500 -0.152 0.000 2.555 78 R HA 0.125 4.464 4.340 -0.001 0.000 0.272 78 R C 1.557 177.736 176.300 -0.202 0.000 1.089 78 R CA -0.101 55.876 56.100 -0.204 0.000 1.126 78 R CB -0.362 29.846 30.300 -0.154 0.000 1.250 78 R HN 0.651 nan 8.270 nan 0.000 0.551 79 T N 0.758 115.224 114.554 -0.146 0.000 2.622 79 T HA -0.188 4.162 4.350 -0.001 0.000 0.266 79 T C 0.518 175.189 174.700 -0.048 0.000 1.047 79 T CA 1.483 63.541 62.100 -0.069 0.000 1.159 79 T CB -0.249 68.620 68.868 0.002 0.000 0.863 79 T HN 0.397 nan 8.240 nan 0.000 0.422 80 Y N 1.746 122.016 120.300 -0.050 0.000 2.319 80 Y HA 0.597 5.146 4.550 -0.001 0.000 0.328 80 Y C -0.118 175.738 175.900 -0.074 0.000 1.133 80 Y CA -1.635 56.427 58.100 -0.062 0.000 1.265 80 Y CB 0.490 38.913 38.460 -0.061 0.000 1.218 80 Y HN -0.234 nan 8.280 nan 0.000 0.508 81 R N 3.929 124.456 120.500 0.047 0.000 2.229 81 R HA 0.425 4.765 4.340 -0.001 0.000 0.332 81 R C -0.147 176.144 176.300 -0.015 0.000 0.989 81 R CA -0.602 55.478 56.100 -0.034 0.000 0.842 81 R CB 1.293 31.559 30.300 -0.057 0.000 1.119 81 R HN 1.079 nan 8.270 nan 0.000 0.456 82 G N 2.818 111.643 108.800 0.042 0.000 2.356 82 G HA2 0.228 4.188 3.960 -0.001 0.000 0.298 82 G HA3 0.228 4.188 3.960 -0.001 0.000 0.298 82 G C -0.209 174.633 174.900 -0.097 0.000 1.145 82 G CA -0.422 44.663 45.100 -0.025 0.000 0.850 82 G HN 0.496 nan 8.290 nan 0.000 0.487 83 H N 0.864 119.969 119.070 0.058 0.000 2.871 83 H HA 0.160 4.716 4.556 -0.000 0.000 0.355 83 H C 1.603 176.951 175.328 0.032 0.000 1.092 83 H CA 1.090 57.159 56.048 0.035 0.000 1.420 83 H CB 0.851 30.627 29.762 0.023 0.000 1.400 83 H HN 0.968 nan 8.280 nan 0.000 0.604 84 G N 2.526 111.411 108.800 0.141 0.000 2.233 84 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.270 84 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.270 84 G C 1.374 176.310 174.900 0.059 0.000 1.011 84 G CA 0.990 46.140 45.100 0.083 0.000 0.762 84 G HN 0.742 nan 8.290 nan 0.000 0.511 85 K N 0.744 121.174 120.400 0.051 0.000 2.113 85 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 85 K C 2.400 179.015 176.600 0.025 0.000 1.047 85 K CA 1.858 58.167 56.287 0.037 0.000 0.928 85 K CB -0.208 32.304 32.500 0.019 0.000 0.716 85 K HN 0.728 nan 8.250 nan 0.000 0.446 86 E N -0.544 119.669 120.200 0.022 0.000 2.472 86 E HA -0.116 4.234 4.350 -0.001 0.000 0.200 86 E C 1.154 177.764 176.600 0.016 0.000 1.046 86 E CA 0.831 57.240 56.400 0.015 0.000 0.871 86 E CB 0.034 29.741 29.700 0.012 0.000 0.806 86 E HN 0.336 nan 8.360 nan 0.000 0.533 87 A N 1.007 123.841 122.820 0.022 0.000 2.275 87 A HA 0.110 4.430 4.320 -0.001 0.000 0.212 87 A C 0.643 178.239 177.584 0.020 0.000 1.201 87 A CA -0.298 51.751 52.037 0.020 0.000 0.843 87 A CB 0.001 19.015 19.000 0.023 0.000 0.873 87 A HN 0.021 nan 8.150 nan 0.000 0.492 88 K N 0.160 120.573 120.400 0.023 0.000 2.276 88 K HA 0.464 4.784 4.320 -0.001 0.000 0.259 88 K C -0.004 176.606 176.600 0.016 0.000 1.001 88 K CA 0.316 56.617 56.287 0.023 0.000 0.927 88 K CB 0.655 33.172 32.500 0.028 0.000 0.969 88 K HN 0.273 nan 8.250 nan 0.000 0.490 89 A N 1.221 124.051 122.820 0.016 0.000 2.350 89 A HA 0.377 4.697 4.320 -0.001 0.000 0.324 89 A C -0.200 177.391 177.584 0.012 0.000 1.118 89 A CA -0.781 51.263 52.037 0.012 0.000 0.783 89 A CB 0.894 19.900 19.000 0.011 0.000 1.236 89 A HN 0.733 nan 8.150 nan 0.000 0.457 90 T N 0.575 115.134 114.554 0.008 0.000 2.899 90 T HA 0.375 4.725 4.350 -0.001 0.000 0.295 90 T C 0.018 174.723 174.700 0.009 0.000 1.033 90 T CA -0.700 61.405 62.100 0.008 0.000 1.084 90 T CB 0.308 69.177 68.868 0.002 0.000 0.979 90 T HN 0.485 nan 8.240 nan 0.000 0.532 91 K N 1.845 122.252 120.400 0.011 0.000 2.401 91 K HA 0.116 4.435 4.320 -0.001 0.000 0.278 91 K C 0.467 177.070 176.600 0.006 0.000 1.018 91 K CA -0.257 56.038 56.287 0.012 0.000 0.981 91 K CB 0.494 33.005 32.500 0.018 0.000 0.933 91 K HN 0.753 nan 8.250 nan 0.000 0.477 92 K N 2.705 123.109 120.400 0.005 0.000 2.511 92 K HA -0.100 4.219 4.320 -0.001 0.000 0.280 92 K C 0.248 176.845 176.600 -0.004 0.000 1.008 92 K CA 0.564 56.851 56.287 0.000 0.000 1.050 92 K CB 0.478 32.980 32.500 0.002 0.000 0.889 92 K HN 0.386 nan 8.250 nan 0.000 0.484 93 K N 0.000 120.393 120.400 -0.011 0.000 2.780 93 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 93 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 93 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 93 K HN 0.000 nan 8.250 nan 0.000 0.543