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 2pej_1_E DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSALTLQA VRLISQQLSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAMML ENKELVLRIL TVRENLAEGV LEFLPEMVLS QIKQSNGNHR DATA SEQUENCE RSLLERLTQV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.798 175.800 -0.004 0.000 0.967 3 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 3 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 4 K N 1.118 121.516 120.400 -0.004 0.000 2.366 4 K HA 0.291 4.611 4.320 0.000 0.000 0.198 4 K C 2.085 178.683 176.600 -0.003 0.000 1.044 4 K CA 2.006 58.291 56.287 -0.004 0.000 0.973 4 K CB -1.019 31.478 32.500 -0.004 0.000 0.767 4 K HN 2.163 nan 8.250 nan 0.000 0.475 5 K N 0.667 121.065 120.400 -0.003 0.000 2.059 5 K HA -0.110 4.210 4.320 0.000 0.000 0.212 5 K C 2.401 179.000 176.600 -0.002 0.000 1.050 5 K CA 1.981 58.267 56.287 -0.002 0.000 0.927 5 K CB -1.358 31.140 32.500 -0.002 0.000 0.714 5 K HN 0.295 nan 8.250 nan 0.000 0.447 6 V N 0.685 120.597 119.914 -0.003 0.000 2.358 6 V HA -0.150 3.970 4.120 0.000 0.000 0.246 6 V C 2.943 179.034 176.094 -0.003 0.000 1.047 6 V CA 1.747 64.045 62.300 -0.003 0.000 1.035 6 V CB -0.897 30.924 31.823 -0.004 0.000 0.658 6 V HN 0.703 nan 8.190 nan 0.000 0.452 7 A N 0.474 123.291 122.820 -0.004 0.000 1.917 7 A HA -0.279 4.041 4.320 0.000 0.000 0.219 7 A C 2.476 180.058 177.584 -0.004 0.000 1.182 7 A CA 2.934 54.969 52.037 -0.005 0.000 0.633 7 A CB -0.759 18.237 19.000 -0.006 0.000 0.819 7 A HN 0.554 nan 8.150 nan 0.000 0.448 8 K N -0.123 120.275 120.400 -0.003 0.000 2.026 8 K HA -0.145 4.175 4.320 0.000 0.000 0.208 8 K C 1.869 178.468 176.600 -0.002 0.000 1.048 8 K CA 1.848 58.134 56.287 -0.002 0.000 0.929 8 K CB -0.816 31.683 32.500 -0.001 0.000 0.713 8 K HN 0.733 nan 8.250 nan 0.000 0.439 9 E N 0.094 120.294 120.200 -0.001 0.000 2.072 9 E HA -0.119 4.231 4.350 0.000 0.000 0.191 9 E C 2.334 178.933 176.600 -0.001 0.000 0.985 9 E CA 1.758 58.158 56.400 -0.001 0.000 0.801 9 E CB -0.068 29.632 29.700 -0.001 0.000 0.750 9 E HN 0.802 nan 8.360 nan 0.000 0.452 10 T N -1.780 112.772 114.554 -0.002 0.000 3.118 10 T HA 0.151 4.501 4.350 0.000 0.000 0.260 10 T C 1.712 176.410 174.700 -0.003 0.000 1.139 10 T CA 0.612 62.710 62.100 -0.003 0.000 1.085 10 T CB 0.260 69.126 68.868 -0.003 0.000 0.934 10 T HN 0.116 nan 8.240 nan 0.000 0.518 11 A N 1.418 124.236 122.820 -0.003 0.000 1.878 11 A HA 0.349 4.669 4.320 0.000 0.000 0.213 11 A C 2.192 179.774 177.584 -0.003 0.000 1.192 11 A CA 0.679 52.714 52.037 -0.004 0.000 0.619 11 A CB -0.654 18.344 19.000 -0.004 0.000 0.837 11 A HN 0.534 nan 8.150 nan 0.000 0.446 12 I N -0.519 120.050 120.570 -0.001 0.000 2.394 12 I HA -0.179 3.991 4.170 0.000 0.000 0.251 12 I C 2.271 178.387 176.117 -0.002 0.000 1.136 12 I CA 1.930 63.230 61.300 -0.000 0.000 1.425 12 I CB -0.153 37.848 38.000 0.003 0.000 1.079 12 I HN 0.291 nan 8.210 nan 0.000 0.425 13 T N 1.522 116.075 114.554 -0.002 0.000 2.555 13 T HA -0.259 4.091 4.350 0.000 0.000 0.264 13 T C 2.169 176.866 174.700 -0.005 0.000 1.083 13 T CA 2.742 64.840 62.100 -0.003 0.000 1.179 13 T CB -1.030 67.837 68.868 -0.002 0.000 0.863 13 T HN 0.444 nan 8.240 nan 0.000 0.412 14 L N 1.247 122.467 121.223 -0.004 0.000 2.263 14 L HA -0.070 4.270 4.340 0.000 0.000 0.216 14 L C 2.372 179.238 176.870 -0.007 0.000 1.111 14 L CA 2.426 57.263 54.840 -0.004 0.000 0.773 14 L CB -1.682 40.376 42.059 -0.003 0.000 0.906 14 L HN 0.451 nan 8.230 nan 0.000 0.439 15 Q N -0.472 119.324 119.800 -0.007 0.000 1.994 15 Q HA -0.165 4.175 4.340 0.000 0.000 0.198 15 Q C 2.792 178.782 176.000 -0.016 0.000 0.976 15 Q CA 1.822 57.620 55.803 -0.009 0.000 0.828 15 Q CB -0.147 28.588 28.738 -0.005 0.000 0.894 15 Q HN 0.789 nan 8.270 nan 0.000 0.432 16 S N 0.694 116.384 115.700 -0.017 0.000 2.387 16 S HA -0.189 4.281 4.470 0.000 0.000 0.230 16 S C 1.934 176.510 174.600 -0.039 0.000 1.035 16 S CA 1.700 59.882 58.200 -0.030 0.000 1.014 16 S CB -0.587 62.600 63.200 -0.020 0.000 0.836 16 S HN 0.499 nan 8.310 nan 0.000 0.466 17 A N 1.055 123.860 122.820 -0.025 0.000 1.828 17 A HA 0.058 4.378 4.320 0.000 0.000 0.215 17 A C 2.217 179.786 177.584 -0.025 0.000 1.203 17 A CA 1.551 53.575 52.037 -0.022 0.000 0.614 17 A CB -0.886 18.108 19.000 -0.011 0.000 0.844 17 A HN 0.517 nan 8.150 nan 0.000 0.445 18 L N -0.131 121.081 121.223 -0.018 0.000 2.129 18 L HA -0.210 4.130 4.340 0.000 0.000 0.212 18 L C 2.772 179.628 176.870 -0.024 0.000 1.087 18 L CA 1.703 56.535 54.840 -0.014 0.000 0.757 18 L CB -0.790 41.265 42.059 -0.007 0.000 0.896 18 L HN 0.481 nan 8.230 nan 0.000 0.434 19 T N -0.020 114.510 114.554 -0.039 0.000 2.595 19 T HA -0.238 4.112 4.350 0.000 0.000 0.264 19 T C 2.203 176.853 174.700 -0.083 0.000 1.058 19 T CA 2.161 64.223 62.100 -0.063 0.000 1.166 19 T CB -0.919 67.893 68.868 -0.093 0.000 0.863 19 T HN 0.327 nan 8.240 nan 0.000 0.415 20 L N 1.039 122.202 121.223 -0.100 0.000 2.079 20 L HA -0.005 4.335 4.340 0.000 0.000 0.210 20 L C 2.608 179.453 176.870 -0.042 0.000 1.081 20 L CA 2.670 57.455 54.840 -0.092 0.000 0.752 20 L CB -2.058 39.952 42.059 -0.082 0.000 0.896 20 L HN 0.393 nan 8.230 nan 0.000 0.433 21 Q N -0.485 119.299 119.800 -0.028 0.000 2.170 21 Q HA -0.024 4.316 4.340 0.000 0.000 0.203 21 Q C 2.209 178.206 176.000 -0.005 0.000 0.976 21 Q CA 1.950 57.747 55.803 -0.010 0.000 0.858 21 Q CB -0.352 28.383 28.738 -0.006 0.000 0.907 21 Q HN 0.783 nan 8.270 nan 0.000 0.433 22 A N -1.214 121.600 122.820 -0.010 0.000 2.081 22 A HA 0.060 4.380 4.320 0.000 0.000 0.214 22 A C 1.982 179.570 177.584 0.006 0.000 1.158 22 A CA 0.749 52.785 52.037 -0.001 0.000 0.724 22 A CB -0.033 18.965 19.000 -0.003 0.000 0.826 22 A HN 0.241 nan 8.150 nan 0.000 0.463 23 V N 0.069 119.983 119.914 -0.000 0.000 2.379 23 V HA -0.169 3.951 4.120 0.000 0.000 0.245 23 V C 3.224 179.340 176.094 0.036 0.000 1.044 23 V CA 2.171 64.486 62.300 0.026 0.000 1.036 23 V CB -1.514 30.319 31.823 0.017 0.000 0.664 23 V HN 0.649 nan 8.190 nan 0.000 0.453 24 R N 0.401 120.914 120.500 0.022 0.000 2.081 24 R HA -0.024 4.316 4.340 0.000 0.000 0.235 24 R C 2.365 178.680 176.300 0.024 0.000 1.131 24 R CA 2.138 58.253 56.100 0.026 0.000 0.960 24 R CB -1.814 28.497 30.300 0.017 0.000 0.856 24 R HN 0.600 nan 8.270 nan 0.000 0.436 25 L N 0.565 121.798 121.223 0.017 0.000 2.079 25 L HA 0.135 4.475 4.340 0.000 0.000 0.210 25 L C 3.231 180.112 176.870 0.018 0.000 1.081 25 L CA 3.160 58.010 54.840 0.016 0.000 0.752 25 L CB -1.846 40.220 42.059 0.012 0.000 0.896 25 L HN 0.782 nan 8.230 nan 0.000 0.433 26 I N -0.949 119.634 120.570 0.022 0.000 2.333 26 I HA 0.143 4.313 4.170 0.000 0.000 0.246 26 I C 3.033 179.168 176.117 0.030 0.000 1.106 26 I CA 2.494 63.807 61.300 0.023 0.000 1.411 26 I CB -1.556 36.458 38.000 0.024 0.000 1.082 26 I HN 0.714 nan 8.210 nan 0.000 0.420 27 S N 0.345 116.069 115.700 0.041 0.000 2.359 27 S HA -0.260 4.210 4.470 0.000 0.000 0.223 27 S C 2.351 176.973 174.600 0.038 0.000 1.039 27 S CA 3.144 61.373 58.200 0.049 0.000 1.042 27 S CB -0.993 62.243 63.200 0.060 0.000 0.915 27 S HN 1.220 nan 8.310 nan 0.000 0.439 28 Q N -1.172 118.646 119.800 0.031 0.000 2.226 28 Q HA 0.069 4.409 4.340 0.000 0.000 0.204 28 Q C 2.226 178.238 176.000 0.020 0.000 0.975 28 Q CA 2.184 58.002 55.803 0.024 0.000 0.866 28 Q CB -1.662 27.088 28.738 0.020 0.000 0.915 28 Q HN 1.063 nan 8.270 nan 0.000 0.440 29 Q N -1.202 118.609 119.800 0.019 0.000 2.392 29 Q HA 0.597 4.937 4.340 0.000 0.000 0.203 29 Q C 2.172 178.181 176.000 0.014 0.000 0.917 29 Q CA 1.112 56.924 55.803 0.014 0.000 0.939 29 Q CB -0.559 28.185 28.738 0.011 0.000 1.063 29 Q HN 1.284 nan 8.270 nan 0.000 0.516 30 L N -1.492 119.743 121.223 0.020 0.000 2.554 30 L HA 0.633 4.973 4.340 0.000 0.000 0.225 30 L C 2.696 179.580 176.870 0.024 0.000 1.104 30 L CA 1.749 56.602 54.840 0.020 0.000 0.866 30 L CB -1.229 40.846 42.059 0.027 0.000 1.047 30 L HN 0.667 nan 8.230 nan 0.000 0.468 31 S N 0.685 116.400 115.700 0.025 0.000 2.368 31 S HA 0.054 4.524 4.470 0.000 0.000 0.224 31 S C 1.821 176.433 174.600 0.020 0.000 1.029 31 S CA 1.568 59.783 58.200 0.025 0.000 0.988 31 S CB -0.341 62.874 63.200 0.025 0.000 0.838 31 S HN 1.081 nan 8.310 nan 0.000 0.462 32 E N 0.472 120.681 120.200 0.016 0.000 2.304 32 E HA 0.536 4.886 4.350 0.000 0.000 0.212 32 E C 0.721 177.326 176.600 0.010 0.000 1.185 32 E CA 0.709 57.117 56.400 0.012 0.000 1.326 32 E CB -1.492 28.214 29.700 0.010 0.000 1.283 32 E HN 0.887 nan 8.360 nan 0.000 0.440 33 T N -1.423 113.137 114.554 0.011 0.000 1.730 33 T HA 0.554 4.904 4.350 0.000 0.000 0.172 33 T C 1.067 175.772 174.700 0.008 0.000 0.692 33 T CA 0.383 62.487 62.100 0.007 0.000 1.059 33 T CB -0.011 68.859 68.868 0.004 0.000 3.166 33 T HN 0.711 nan 8.240 nan 0.000 0.409 34 N N 2.845 121.549 118.700 0.007 0.000 2.949 34 N HA 0.560 5.300 4.740 0.000 0.000 0.243 34 N C -2.122 173.401 175.510 0.022 0.000 1.113 34 N CA -1.419 51.636 53.050 0.009 0.000 0.980 34 N CB 0.208 38.693 38.487 -0.003 0.000 1.256 34 N HN 0.418 nan 8.380 nan 0.000 0.508 35 P HA 0.101 nan 4.420 nan 0.000 0.245 35 P C 1.684 179.019 177.300 0.059 0.000 1.212 35 P CA 0.583 63.708 63.100 0.041 0.000 0.774 35 P CB 0.327 32.048 31.700 0.034 0.000 0.999 36 G N 0.392 109.229 108.800 0.062 0.000 2.433 36 G HA2 -0.326 3.634 3.960 0.000 0.000 0.216 36 G HA3 -0.326 3.634 3.960 0.000 0.000 0.216 36 G C 1.832 176.818 174.900 0.143 0.000 1.186 36 G CA 1.326 46.479 45.100 0.089 0.000 0.779 36 G HN 0.381 nan 8.290 nan 0.000 0.543 37 Q N 0.236 120.113 119.800 0.129 0.000 2.291 37 Q HA 0.383 4.723 4.340 0.000 0.000 0.205 37 Q C 2.705 178.814 176.000 0.181 0.000 0.970 37 Q CA 1.832 57.739 55.803 0.174 0.000 0.876 37 Q CB -0.762 27.976 28.738 0.000 0.000 0.935 37 Q HN 0.773 nan 8.270 nan 0.000 0.455 38 A N 0.102 122.992 122.820 0.118 0.000 2.131 38 A HA 0.204 4.524 4.320 0.000 0.000 0.220 38 A C 2.249 179.910 177.584 0.130 0.000 1.158 38 A CA 2.043 54.145 52.037 0.107 0.000 0.665 38 A CB -0.620 18.423 19.000 0.071 0.000 0.795 38 A HN 1.390 nan 8.150 nan 0.000 0.460 39 I N -4.237 116.421 120.570 0.146 0.000 4.070 39 I HA 0.220 4.390 4.170 0.000 0.000 0.328 39 I C 1.998 178.217 176.117 0.170 0.000 1.298 39 I CA 0.561 61.939 61.300 0.130 0.000 1.173 39 I CB -1.486 36.565 38.000 0.085 0.000 1.051 39 I HN 0.643 nan 8.210 nan 0.000 0.409 40 W N 1.012 122.337 121.300 0.042 0.000 2.355 40 W HA -0.123 4.537 4.660 0.000 0.000 0.309 40 W C 2.439 179.010 176.519 0.087 0.000 1.206 40 W CA 3.330 60.699 57.345 0.040 0.000 1.284 40 W CB 0.211 29.664 29.460 -0.011 0.000 1.145 40 W HN 0.392 nan 8.180 nan 0.000 0.502 41 L N 0.021 121.539 121.223 0.492 0.000 2.141 41 L HA 0.115 4.455 4.340 0.000 0.000 0.209 41 L C 2.166 179.229 176.870 0.323 0.000 1.094 41 L CA 2.467 57.568 54.840 0.435 0.000 0.763 41 L CB -2.103 40.144 42.059 0.313 0.000 0.908 41 L HN 0.277 nan 8.230 nan 0.000 0.437 42 G N -0.748 108.180 108.800 0.213 0.000 2.403 42 G HA2 0.041 4.001 3.960 0.000 0.000 0.216 42 G HA3 0.041 4.001 3.960 0.000 0.000 0.216 42 G C 1.409 176.369 174.900 0.100 0.000 1.154 42 G CA 1.077 46.260 45.100 0.140 0.000 0.784 42 G HN 0.840 nan 8.290 nan 0.000 0.538 43 E N -0.433 119.805 120.200 0.064 0.000 2.485 43 E HA 0.362 4.712 4.350 0.000 0.000 0.194 43 E C 1.135 177.739 176.600 0.006 0.000 1.098 43 E CA 0.145 56.520 56.400 -0.041 0.000 0.878 43 E CB -0.490 29.102 29.700 -0.181 0.000 0.939 43 E HN 0.496 nan 8.360 nan 0.000 0.503 44 F N -2.164 117.749 119.950 -0.061 0.000 2.938 44 F HA 0.363 4.890 4.527 0.000 0.000 0.370 44 F C 2.506 178.399 175.800 0.155 0.000 0.981 44 F CA 0.732 58.733 58.000 0.002 0.000 1.108 44 F CB 0.380 39.402 39.000 0.037 0.000 1.086 44 F HN 0.184 nan 8.300 nan 0.000 0.569 45 S N 0.771 116.641 115.700 0.283 0.000 2.436 45 S HA 0.065 4.535 4.470 0.000 0.000 0.228 45 S C 1.940 176.610 174.600 0.116 0.000 1.014 45 S CA 1.612 59.972 58.200 0.266 0.000 0.950 45 S CB -0.528 62.805 63.200 0.222 0.000 0.784 45 S HN 0.250 nan 8.310 nan 0.000 0.504 46 K N 0.270 120.695 120.400 0.040 0.000 2.308 46 K HA 0.432 4.752 4.320 0.000 0.000 0.197 46 K C 2.273 178.807 176.600 -0.109 0.000 1.049 46 K CA 1.029 57.303 56.287 -0.022 0.000 0.991 46 K CB -1.107 31.382 32.500 -0.018 0.000 0.836 46 K HN 0.570 nan 8.250 nan 0.000 0.500 47 R N 0.468 120.865 120.500 -0.173 0.000 2.236 47 R HA 0.171 4.511 4.340 0.000 0.000 0.208 47 R C 0.303 176.236 176.300 -0.610 0.000 1.036 47 R CA 1.240 57.132 56.100 -0.347 0.000 1.001 47 R CB -0.628 29.472 30.300 -0.334 0.000 0.896 47 R HN 0.785 nan 8.270 nan 0.000 0.464 48 H N -1.587 117.217 119.070 -0.445 0.000 2.996 48 H HA 0.427 4.983 4.556 0.000 0.000 0.368 48 H C -2.774 172.544 175.328 -0.016 0.000 1.185 48 H CA -1.985 53.851 56.048 -0.354 0.000 1.160 48 H CB 3.204 32.520 29.762 -0.744 0.000 1.820 48 H HN 0.016 nan 8.280 nan 0.000 0.547 49 P HA 0.161 nan 4.420 nan 0.000 0.284 49 P C 0.676 178.129 177.300 0.256 0.000 1.343 49 P CA -0.143 63.059 63.100 0.170 0.000 0.826 49 P CB 0.103 31.857 31.700 0.089 0.000 0.956 50 I N 1.574 122.248 120.570 0.173 0.000 3.456 50 I HA -0.038 4.132 4.170 0.000 0.000 0.291 50 I C 2.177 178.253 176.117 -0.068 0.000 1.307 50 I CA 1.756 62.986 61.300 -0.116 0.000 1.333 50 I CB -2.113 35.708 38.000 -0.298 0.000 1.032 50 I HN 0.400 nan 8.210 nan 0.000 0.506 51 Q N 0.701 120.509 119.800 0.013 0.000 2.020 51 Q HA 0.085 4.425 4.340 0.000 0.000 0.198 51 Q C 1.630 177.639 176.000 0.016 0.000 0.974 51 Q CA 1.360 57.169 55.803 0.009 0.000 0.829 51 Q CB -1.095 27.655 28.738 0.021 0.000 0.894 51 Q HN 1.439 nan 8.270 nan 0.000 0.433 52 E N 0.711 120.941 120.200 0.049 0.000 2.003 52 E HA 0.587 4.937 4.350 0.000 0.000 0.279 52 E C 1.350 177.996 176.600 0.076 0.000 1.132 52 E CA 0.428 56.863 56.400 0.059 0.000 0.888 52 E CB -0.524 29.220 29.700 0.074 0.000 1.056 52 E HN 0.831 nan 8.360 nan 0.000 0.399 53 S N 1.993 117.715 115.700 0.037 0.000 2.351 53 S HA -0.231 4.239 4.470 0.000 0.000 0.220 53 S C 1.725 176.382 174.600 0.094 0.000 1.035 53 S CA 1.912 60.124 58.200 0.020 0.000 1.031 53 S CB -0.117 63.080 63.200 -0.004 0.000 0.928 53 S HN 0.629 nan 8.310 nan 0.000 0.433 54 D N 0.972 121.422 120.400 0.083 0.000 2.084 54 D HA 0.004 4.644 4.640 0.000 0.000 0.196 54 D C 2.399 178.768 176.300 0.115 0.000 0.985 54 D CA 1.607 55.661 54.000 0.090 0.000 0.826 54 D CB -0.879 39.955 40.800 0.057 0.000 0.978 54 D HN 0.425 nan 8.370 nan 0.000 0.456 55 L N 0.312 121.600 121.223 0.110 0.000 2.261 55 L HA -0.161 4.179 4.340 0.000 0.000 0.216 55 L C 2.438 179.380 176.870 0.120 0.000 1.114 55 L CA 1.967 56.869 54.840 0.104 0.000 0.777 55 L CB -1.998 40.121 42.059 0.100 0.000 0.910 55 L HN 0.217 nan 8.230 nan 0.000 0.440 56 Y N -0.591 119.730 120.300 0.034 0.000 2.130 56 Y HA -0.103 4.447 4.550 0.000 0.000 0.287 56 Y C 2.281 178.212 175.900 0.053 0.000 1.124 56 Y CA 1.875 59.995 58.100 0.035 0.000 1.118 56 Y CB -0.016 38.494 38.460 0.082 0.000 0.994 56 Y HN 0.256 nan 8.280 nan 0.000 0.497 57 L N 0.370 121.831 121.223 0.398 0.000 2.201 57 L HA -0.157 4.183 4.340 0.000 0.000 0.212 57 L C 2.484 179.399 176.870 0.076 0.000 1.105 57 L CA 1.383 56.379 54.840 0.259 0.000 0.775 57 L CB -0.500 41.696 42.059 0.228 0.000 0.913 57 L HN 0.381 nan 8.230 nan 0.000 0.440 58 E N 0.411 120.646 120.200 0.059 0.000 2.023 58 E HA -0.278 4.072 4.350 0.000 0.000 0.196 58 E C 2.248 178.841 176.600 -0.011 0.000 1.003 58 E CA 1.460 57.873 56.400 0.022 0.000 0.809 58 E CB -0.053 29.665 29.700 0.031 0.000 0.755 58 E HN 0.466 nan 8.360 nan 0.000 0.449 59 A N 1.005 123.798 122.820 -0.046 0.000 1.933 59 A HA -0.185 4.135 4.320 0.000 0.000 0.218 59 A C 2.171 179.738 177.584 -0.029 0.000 1.175 59 A CA 1.385 53.390 52.037 -0.053 0.000 0.628 59 A CB -0.489 18.362 19.000 -0.248 0.000 0.814 59 A HN 0.346 nan 8.150 nan 0.000 0.444 60 M N -1.509 118.028 119.600 -0.106 0.000 2.202 60 M HA -0.172 4.308 4.480 0.000 0.000 0.262 60 M C 2.188 178.349 176.300 -0.232 0.000 1.063 60 M CA 2.051 57.178 55.300 -0.289 0.000 1.097 60 M CB -0.475 31.974 32.600 -0.252 0.000 1.382 60 M HN 0.541 nan 8.290 nan 0.000 0.413 61 M N 0.681 120.209 119.600 -0.119 0.000 2.065 61 M HA -0.163 4.317 4.480 0.000 0.000 0.259 61 M C 2.296 178.536 176.300 -0.099 0.000 1.071 61 M CA 2.238 57.480 55.300 -0.098 0.000 1.109 61 M CB -1.298 31.274 32.600 -0.046 0.000 1.313 61 M HN 0.195 nan 8.290 nan 0.000 0.408 62 L N -0.707 120.481 121.223 -0.059 0.000 2.081 62 L HA -0.111 4.229 4.340 0.000 0.000 0.212 62 L C 2.139 178.980 176.870 -0.048 0.000 1.080 62 L CA 3.123 57.943 54.840 -0.033 0.000 0.754 62 L CB -2.921 39.142 42.059 0.007 0.000 0.893 62 L HN 0.667 nan 8.230 nan 0.000 0.433 63 E N -0.017 120.138 120.200 -0.075 0.000 2.179 63 E HA 0.006 4.356 4.350 0.000 0.000 0.236 63 E C 1.218 177.665 176.600 -0.256 0.000 0.843 63 E CA 0.317 56.662 56.400 -0.091 0.000 1.245 63 E CB -0.784 28.944 29.700 0.048 0.000 1.113 63 E HN 0.725 nan 8.360 nan 0.000 0.548 64 N N 1.090 119.466 118.700 -0.540 0.000 2.402 64 N HA 0.267 5.007 4.740 0.000 0.000 0.252 64 N C 0.473 175.779 175.510 -0.340 0.000 1.118 64 N CA 0.834 53.572 53.050 -0.520 0.000 0.945 64 N CB 1.127 39.130 38.487 -0.808 0.000 1.147 64 N HN 0.482 nan 8.380 nan 0.000 0.495 65 K N 2.504 122.772 120.400 -0.219 0.000 2.242 65 K HA 0.045 4.365 4.320 0.000 0.000 0.200 65 K C 1.835 178.357 176.600 -0.129 0.000 1.050 65 K CA 1.319 57.517 56.287 -0.147 0.000 0.981 65 K CB -1.315 31.124 32.500 -0.102 0.000 0.795 65 K HN 0.651 nan 8.250 nan 0.000 0.477 66 E N 0.591 120.708 120.200 -0.139 0.000 2.267 66 E HA -0.033 4.317 4.350 0.000 0.000 0.197 66 E C 1.920 178.453 176.600 -0.111 0.000 0.998 66 E CA 1.630 57.962 56.400 -0.112 0.000 0.830 66 E CB -0.576 29.057 29.700 -0.112 0.000 0.751 66 E HN 0.541 nan 8.360 nan 0.000 0.491 67 L N -0.801 120.333 121.223 -0.148 0.000 2.269 67 L HA 0.090 4.430 4.340 0.000 0.000 0.200 67 L C 2.606 179.425 176.870 -0.084 0.000 1.069 67 L CA 0.744 55.506 54.840 -0.130 0.000 0.804 67 L CB 0.296 42.237 42.059 -0.196 0.000 0.987 67 L HN 0.182 nan 8.230 nan 0.000 0.468 68 V N 0.678 120.538 119.914 -0.091 0.000 2.370 68 V HA -0.360 3.760 4.120 0.000 0.000 0.252 68 V C 2.552 178.633 176.094 -0.022 0.000 1.068 68 V CA 2.239 64.517 62.300 -0.036 0.000 1.061 68 V CB -0.940 30.859 31.823 -0.039 0.000 0.656 68 V HN 0.434 nan 8.190 nan 0.000 0.455 69 L N -0.514 120.686 121.223 -0.037 0.000 2.043 69 L HA -0.244 4.096 4.340 0.000 0.000 0.212 69 L C 2.755 179.613 176.870 -0.020 0.000 1.075 69 L CA 2.144 56.968 54.840 -0.027 0.000 0.752 69 L CB -0.719 41.319 42.059 -0.035 0.000 0.891 69 L HN 0.286 nan 8.230 nan 0.000 0.432 70 R N 0.556 121.041 120.500 -0.025 0.000 2.073 70 R HA -0.100 4.240 4.340 0.000 0.000 0.229 70 R C 2.347 178.644 176.300 -0.005 0.000 1.120 70 R CA 1.012 57.102 56.100 -0.016 0.000 0.967 70 R CB -0.130 30.157 30.300 -0.021 0.000 0.862 70 R HN 0.263 nan 8.270 nan 0.000 0.436 71 I N 1.226 121.796 120.570 0.001 0.000 2.069 71 I HA -0.385 3.785 4.170 0.000 0.000 0.237 71 I C 2.190 178.313 176.117 0.010 0.000 1.053 71 I CA 1.612 62.921 61.300 0.015 0.000 1.311 71 I CB -0.427 37.597 38.000 0.039 0.000 1.030 71 I HN 0.189 nan 8.210 nan 0.000 0.398 72 L N -0.077 121.152 121.223 0.010 0.000 2.189 72 L HA -0.244 4.096 4.340 0.000 0.000 0.214 72 L C 2.373 179.245 176.870 0.003 0.000 1.097 72 L CA 1.616 56.460 54.840 0.007 0.000 0.764 72 L CB -0.981 41.081 42.059 0.006 0.000 0.900 72 L HN 0.332 nan 8.230 nan 0.000 0.436 73 T N -1.839 112.715 114.554 0.000 0.000 3.031 73 T HA 0.018 4.368 4.350 0.000 0.000 0.254 73 T C 1.928 176.629 174.700 0.001 0.000 1.060 73 T CA 0.584 62.684 62.100 -0.001 0.000 1.135 73 T CB 0.182 69.048 68.868 -0.004 0.000 0.896 73 T HN 0.028 nan 8.240 nan 0.000 0.472 74 V N 1.926 121.841 119.914 0.002 0.000 2.255 74 V HA -0.093 4.027 4.120 0.000 0.000 0.243 74 V C 2.584 178.681 176.094 0.004 0.000 1.038 74 V CA 1.559 63.861 62.300 0.004 0.000 1.008 74 V CB -0.669 31.157 31.823 0.005 0.000 0.645 74 V HN 0.355 nan 8.190 nan 0.000 0.449 75 R N 0.228 120.730 120.500 0.003 0.000 2.265 75 R HA -0.355 3.985 4.340 0.000 0.000 0.256 75 R C 2.292 178.593 176.300 0.002 0.000 1.120 75 R CA 2.864 58.964 56.100 0.000 0.000 0.956 75 R CB -0.465 29.835 30.300 -0.000 0.000 0.925 75 R HN 0.673 nan 8.270 nan 0.000 0.448 76 E N -0.803 119.398 120.200 0.002 0.000 2.112 76 E HA -0.096 4.254 4.350 0.000 0.000 0.190 76 E C 1.601 178.203 176.600 0.004 0.000 0.979 76 E CA 0.658 57.059 56.400 0.002 0.000 0.814 76 E CB 0.057 29.757 29.700 0.000 0.000 0.762 76 E HN 0.442 nan 8.360 nan 0.000 0.460 77 N N 0.768 119.471 118.700 0.005 0.000 2.309 77 N HA -0.128 4.612 4.740 0.000 0.000 0.182 77 N C 1.720 177.239 175.510 0.014 0.000 1.018 77 N CA 0.465 53.520 53.050 0.009 0.000 0.876 77 N CB -0.064 38.429 38.487 0.009 0.000 0.972 77 N HN 0.126 nan 8.380 nan 0.000 0.434 78 L N 1.457 122.688 121.223 0.013 0.000 1.950 78 L HA -0.027 4.313 4.340 0.000 0.000 0.210 78 L C 2.306 179.188 176.870 0.019 0.000 1.079 78 L CA 1.537 56.387 54.840 0.018 0.000 0.754 78 L CB -1.403 40.664 42.059 0.013 0.000 0.889 78 L HN 0.090 nan 8.230 nan 0.000 0.433 79 A N -0.818 122.008 122.820 0.010 0.000 2.117 79 A HA -0.328 3.992 4.320 0.000 0.000 0.224 79 A C 2.218 179.804 177.584 0.003 0.000 1.167 79 A CA 2.565 54.605 52.037 0.006 0.000 0.664 79 A CB -1.122 17.878 19.000 -0.000 0.000 0.811 79 A HN 0.565 nan 8.150 nan 0.000 0.470 80 E N -1.228 118.976 120.200 0.007 0.000 2.008 80 E HA 0.097 4.447 4.350 0.000 0.000 0.191 80 E C 2.484 179.091 176.600 0.012 0.000 0.986 80 E CA 1.403 57.804 56.400 0.001 0.000 0.807 80 E CB -1.678 28.025 29.700 0.005 0.000 0.766 80 E HN 0.740 nan 8.360 nan 0.000 0.450 81 G N 0.271 109.099 108.800 0.045 0.000 2.440 81 G HA2 -0.156 3.804 3.960 0.000 0.000 0.218 81 G HA3 -0.156 3.804 3.960 0.000 0.000 0.218 81 G C 1.943 176.935 174.900 0.153 0.000 1.154 81 G CA 1.580 46.742 45.100 0.104 0.000 0.767 81 G HN 0.399 nan 8.290 nan 0.000 0.552 82 V N 0.772 120.747 119.914 0.101 0.000 2.214 82 V HA -0.141 3.979 4.120 0.000 0.000 0.245 82 V C 2.761 178.895 176.094 0.068 0.000 1.047 82 V CA 1.552 63.916 62.300 0.107 0.000 0.998 82 V CB -0.614 31.245 31.823 0.060 0.000 0.633 82 V HN 0.260 nan 8.190 nan 0.000 0.446 83 L N 0.710 121.935 121.223 0.003 0.000 2.357 83 L HA -0.200 4.140 4.340 0.000 0.000 0.220 83 L C 2.672 179.465 176.870 -0.129 0.000 1.123 83 L CA 2.339 57.154 54.840 -0.042 0.000 0.782 83 L CB -1.435 40.599 42.059 -0.042 0.000 0.910 83 L HN 0.624 nan 8.230 nan 0.000 0.442 84 E N -1.080 118.970 120.200 -0.251 0.000 2.106 84 E HA -0.126 4.224 4.350 0.000 0.000 0.192 84 E C 1.197 177.365 176.600 -0.720 0.000 0.984 84 E CA 1.343 57.379 56.400 -0.606 0.000 0.806 84 E CB -0.716 28.388 29.700 -0.993 0.000 0.750 84 E HN 0.518 nan 8.360 nan 0.000 0.458 85 F N -0.437 119.513 119.950 -0.000 0.000 2.893 85 F HA 0.415 4.942 4.527 0.000 0.000 0.340 85 F C 1.017 176.817 175.800 0.001 0.000 1.300 85 F CA -0.342 57.658 58.000 0.000 0.000 1.227 85 F CB 1.048 40.048 39.000 0.001 0.000 1.044 85 F HN 0.040 nan 8.300 nan 0.000 0.512 86 L N 0.347 121.617 121.223 0.078 0.000 2.878 86 L HA 0.207 4.547 4.340 0.000 0.000 0.253 86 L C -1.023 175.865 176.870 0.030 0.000 1.135 86 L CA 0.088 54.960 54.840 0.054 0.000 0.943 86 L CB -0.300 41.777 42.059 0.029 0.000 1.307 86 L HN 0.095 nan 8.230 nan 0.000 0.545 87 P HA -0.052 nan 4.420 nan 0.000 0.217 87 P C 1.502 178.820 177.300 0.031 0.000 1.151 87 P CA 1.735 64.842 63.100 0.011 0.000 0.828 87 P CB 0.228 31.924 31.700 -0.007 0.000 0.788 88 E N 0.523 120.756 120.200 0.056 0.000 1.996 88 E HA -0.167 4.183 4.350 0.000 0.000 0.197 88 E C 1.911 178.542 176.600 0.052 0.000 1.002 88 E CA 1.859 58.297 56.400 0.063 0.000 0.840 88 E CB -1.705 28.055 29.700 0.099 0.000 0.786 88 E HN 0.135 nan 8.360 nan 0.000 0.469 89 M N 0.035 119.673 119.600 0.063 0.000 2.252 89 M HA -0.197 4.283 4.480 0.000 0.000 0.255 89 M C 2.313 178.634 176.300 0.035 0.000 1.085 89 M CA 1.658 56.987 55.300 0.048 0.000 1.059 89 M CB -0.320 32.313 32.600 0.055 0.000 1.375 89 M HN 0.312 nan 8.290 nan 0.000 0.409 90 V N -1.060 118.872 119.914 0.031 0.000 2.949 90 V HA -0.089 4.031 4.120 0.000 0.000 0.245 90 V C 1.940 178.045 176.094 0.019 0.000 1.086 90 V CA 0.590 62.904 62.300 0.022 0.000 1.097 90 V CB -0.066 31.767 31.823 0.017 0.000 0.762 90 V HN 0.364 nan 8.190 nan 0.000 0.470 91 L N 0.096 121.331 121.223 0.019 0.000 2.109 91 L HA -0.077 4.263 4.340 0.000 0.000 0.207 91 L C 2.655 179.536 176.870 0.019 0.000 1.086 91 L CA 1.825 56.675 54.840 0.016 0.000 0.760 91 L CB -0.180 41.888 42.059 0.015 0.000 0.910 91 L HN 0.427 nan 8.230 nan 0.000 0.437 92 S N -0.725 114.989 115.700 0.023 0.000 2.349 92 S HA -0.290 4.180 4.470 0.000 0.000 0.216 92 S C 1.928 176.542 174.600 0.023 0.000 1.033 92 S CA 1.623 59.837 58.200 0.023 0.000 1.021 92 S CB -0.496 62.719 63.200 0.025 0.000 0.968 92 S HN 0.550 nan 8.310 nan 0.000 0.426 93 Q N 0.151 119.966 119.800 0.024 0.000 2.242 93 Q HA -0.158 4.182 4.340 0.000 0.000 0.211 93 Q C 2.178 178.196 176.000 0.029 0.000 0.992 93 Q CA 1.931 57.749 55.803 0.025 0.000 0.889 93 Q CB -0.395 28.357 28.738 0.024 0.000 0.913 93 Q HN 0.652 nan 8.270 nan 0.000 0.422 94 I N 0.300 120.884 120.570 0.024 0.000 2.141 94 I HA -0.264 3.906 4.170 0.000 0.000 0.236 94 I C 2.793 178.927 176.117 0.028 0.000 1.071 94 I CA 1.483 62.796 61.300 0.023 0.000 1.345 94 I CB -0.668 37.339 38.000 0.012 0.000 1.066 94 I HN 0.182 nan 8.210 nan 0.000 0.406 95 K N 0.789 121.203 120.400 0.023 0.000 2.089 95 K HA -0.308 4.012 4.320 0.000 0.000 0.210 95 K C 2.139 178.757 176.600 0.030 0.000 1.048 95 K CA 2.532 58.834 56.287 0.024 0.000 0.926 95 K CB -1.848 30.663 32.500 0.019 0.000 0.714 95 K HN 0.571 nan 8.250 nan 0.000 0.448 96 Q N -0.100 119.718 119.800 0.030 0.000 1.889 96 Q HA -0.078 4.262 4.340 0.000 0.000 0.211 96 Q C 2.478 178.508 176.000 0.050 0.000 0.988 96 Q CA 2.353 58.175 55.803 0.032 0.000 0.861 96 Q CB -1.338 27.416 28.738 0.025 0.000 0.922 96 Q HN 0.863 nan 8.270 nan 0.000 0.425 97 S N 0.224 115.964 115.700 0.065 0.000 2.626 97 S HA -0.121 4.349 4.470 0.000 0.000 0.245 97 S C 1.282 176.000 174.600 0.197 0.000 0.973 97 S CA 0.907 59.181 58.200 0.123 0.000 0.959 97 S CB -0.455 62.820 63.200 0.124 0.000 0.762 97 S HN 0.620 nan 8.310 nan 0.000 0.539 98 N N 0.623 119.390 118.700 0.113 0.000 2.409 98 N HA 0.154 4.894 4.740 0.000 0.000 0.174 98 N C 1.733 177.307 175.510 0.105 0.000 1.037 98 N CA 0.945 54.053 53.050 0.096 0.000 0.898 98 N CB -0.612 37.899 38.487 0.041 0.000 1.010 98 N HN 0.464 nan 8.380 nan 0.000 0.445 99 G N 0.835 109.681 108.800 0.077 0.000 2.424 99 G HA2 -0.203 3.757 3.960 0.000 0.000 0.214 99 G HA3 -0.203 3.757 3.960 0.000 0.000 0.214 99 G C 1.346 176.273 174.900 0.045 0.000 1.202 99 G CA 0.390 45.521 45.100 0.052 0.000 0.793 99 G HN 0.256 nan 8.290 nan 0.000 0.534 100 N N 0.403 119.116 118.700 0.023 0.000 2.396 100 N HA -0.124 4.616 4.740 0.000 0.000 0.191 100 N C 1.614 177.021 175.510 -0.172 0.000 1.015 100 N CA 1.372 54.381 53.050 -0.068 0.000 0.893 100 N CB -0.258 38.169 38.487 -0.100 0.000 0.956 100 N HN 0.588 nan 8.380 nan 0.000 0.445 101 H N -1.090 117.981 119.070 0.002 0.000 2.406 101 H HA 0.290 4.846 4.556 0.000 0.000 0.304 101 H C 1.273 176.602 175.328 0.002 0.000 1.042 101 H CA 0.409 56.458 56.048 0.002 0.000 1.360 101 H CB 0.242 30.005 29.762 0.002 0.000 1.448 101 H HN -0.006 nan 8.280 nan 0.000 0.553 102 R N 0.536 121.106 120.500 0.116 0.000 2.369 102 R HA 0.024 4.364 4.340 0.000 0.000 0.200 102 R C 1.367 177.685 176.300 0.031 0.000 1.046 102 R CA 0.514 56.651 56.100 0.061 0.000 1.057 102 R CB 0.175 30.504 30.300 0.049 0.000 0.888 102 R HN 0.246 nan 8.270 nan 0.000 0.474 103 R N -1.145 119.365 120.500 0.017 0.000 1.921 103 R HA 0.144 4.484 4.340 0.000 0.000 0.190 103 R C 2.088 178.385 176.300 -0.005 0.000 1.595 103 R CA 0.527 56.627 56.100 -0.001 0.000 1.236 103 R CB -0.574 29.716 30.300 -0.016 0.000 1.010 103 R HN -0.050 nan 8.270 nan 0.000 0.482 104 S N 0.863 116.547 115.700 -0.028 0.000 2.421 104 S HA -0.189 4.281 4.470 0.000 0.000 0.239 104 S C 1.724 176.321 174.600 -0.005 0.000 1.054 104 S CA 1.407 59.587 58.200 -0.033 0.000 1.035 104 S CB -0.221 62.931 63.200 -0.080 0.000 0.840 104 S HN 0.259 nan 8.310 nan 0.000 0.475 105 L N 0.084 121.318 121.223 0.018 0.000 2.209 105 L HA 0.195 4.535 4.340 0.000 0.000 0.207 105 L C 1.925 178.808 176.870 0.021 0.000 1.094 105 L CA 0.780 55.640 54.840 0.032 0.000 0.790 105 L CB -0.074 42.021 42.059 0.059 0.000 0.932 105 L HN 0.308 nan 8.230 nan 0.000 0.447 106 L N -0.783 120.450 121.223 0.017 0.000 2.240 106 L HA -0.106 4.234 4.340 0.000 0.000 0.211 106 L C 2.193 179.067 176.870 0.007 0.000 1.106 106 L CA 0.911 55.759 54.840 0.013 0.000 0.793 106 L CB -0.240 41.827 42.059 0.013 0.000 0.927 106 L HN 0.314 nan 8.230 nan 0.000 0.446 107 E N 0.101 120.304 120.200 0.004 0.000 2.051 107 E HA -0.162 4.188 4.350 0.000 0.000 0.189 107 E C 2.477 179.078 176.600 0.002 0.000 0.979 107 E CA 1.188 57.588 56.400 0.001 0.000 0.803 107 E CB -0.208 29.490 29.700 -0.003 0.000 0.761 107 E HN 0.356 nan 8.360 nan 0.000 0.451 108 R N 1.487 121.989 120.500 0.003 0.000 2.208 108 R HA -0.217 4.123 4.340 0.000 0.000 0.262 108 R C 2.204 178.507 176.300 0.005 0.000 1.166 108 R CA 2.232 58.335 56.100 0.004 0.000 0.987 108 R CB -1.978 28.327 30.300 0.008 0.000 0.887 108 R HN 0.478 nan 8.270 nan 0.000 0.459 109 L N -3.928 117.299 121.223 0.006 0.000 2.554 109 L HA 0.479 4.819 4.340 0.000 0.000 0.225 109 L C 1.927 178.800 176.870 0.004 0.000 1.104 109 L CA 1.025 55.869 54.840 0.006 0.000 0.866 109 L CB -0.059 42.005 42.059 0.007 0.000 1.047 109 L HN 0.269 nan 8.230 nan 0.000 0.468 110 T N -0.944 113.612 114.554 0.003 0.000 3.240 110 T HA 0.598 4.948 4.350 0.000 0.000 0.248 110 T C 0.969 175.670 174.700 0.001 0.000 0.929 110 T CA 0.587 62.688 62.100 0.002 0.000 0.939 110 T CB 0.078 68.947 68.868 0.002 0.000 1.114 110 T HN 0.499 nan 8.240 nan 0.000 0.558 111 Q N 0.130 119.931 119.800 0.001 0.000 2.505 111 Q HA 0.821 5.161 4.340 0.000 0.000 0.184 111 Q C 1.694 177.694 176.000 0.001 0.000 0.878 111 Q CA 0.553 56.356 55.803 0.001 0.000 0.811 111 Q CB -0.915 27.823 28.738 0.000 0.000 1.118 111 Q HN 1.130 nan 8.270 nan 0.000 0.605 112 V N 0.000 119.914 119.914 0.001 0.000 2.409 112 V HA 0.000 4.120 4.120 0.000 0.000 0.244 112 V CA 0.000 62.300 62.300 0.001 0.000 1.235 112 V CB 0.000 31.824 31.823 0.001 0.000 1.184 112 V HN 0.000 nan 8.190 nan 0.000 0.556