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 2pem_1_F DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSYLTYQA 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 0.000 175.801 175.800 0.002 0.000 0.967 3 F CA 0.000 58.001 58.000 0.001 0.000 1.383 3 F CB 0.000 39.000 39.000 0.000 0.000 1.145 4 K N 1.310 121.796 120.400 0.142 0.000 2.097 4 K HA 0.129 4.449 4.320 -0.000 0.000 0.205 4 K C 1.995 178.639 176.600 0.074 0.000 1.050 4 K CA 1.946 58.297 56.287 0.107 0.000 0.938 4 K CB -1.240 31.290 32.500 0.049 0.000 0.718 4 K HN 0.491 nan 8.250 nan 0.000 0.442 5 K N 0.322 120.754 120.400 0.053 0.000 2.281 5 K HA 0.121 4.441 4.320 -0.000 0.000 0.203 5 K C 2.210 178.841 176.600 0.052 0.000 1.046 5 K CA 1.607 57.919 56.287 0.041 0.000 0.938 5 K CB -0.780 31.735 32.500 0.025 0.000 0.737 5 K HN 0.313 nan 8.250 nan 0.000 0.458 6 V N -0.780 119.182 119.914 0.079 0.000 3.263 6 V HA 0.230 4.350 4.120 -0.000 0.000 0.248 6 V C 2.640 178.768 176.094 0.056 0.000 1.145 6 V CA 1.062 63.403 62.300 0.067 0.000 1.107 6 V CB 0.333 32.204 31.823 0.080 0.000 0.797 6 V HN 0.599 nan 8.190 nan 0.000 0.467 7 A N 0.702 123.566 122.820 0.073 0.000 1.908 7 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 7 A C 2.385 179.994 177.584 0.041 0.000 1.181 7 A CA 2.734 54.802 52.037 0.052 0.000 0.627 7 A CB -0.848 18.192 19.000 0.067 0.000 0.818 7 A HN 0.555 nan 8.150 nan 0.000 0.445 8 K N 0.300 120.726 120.400 0.043 0.000 2.032 8 K HA -0.295 4.025 4.320 -0.000 0.000 0.218 8 K C 1.743 178.361 176.600 0.030 0.000 1.054 8 K CA 2.306 58.613 56.287 0.035 0.000 0.941 8 K CB -1.292 31.228 32.500 0.032 0.000 0.720 8 K HN 0.820 nan 8.250 nan 0.000 0.449 9 E N -0.278 119.939 120.200 0.027 0.000 2.106 9 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 9 E C 2.419 179.029 176.600 0.018 0.000 0.984 9 E CA 1.373 57.785 56.400 0.022 0.000 0.806 9 E CB -0.261 29.449 29.700 0.018 0.000 0.750 9 E HN 0.644 nan 8.360 nan 0.000 0.458 10 T N 1.508 116.072 114.554 0.016 0.000 2.708 10 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 10 T C 2.142 176.853 174.700 0.017 0.000 1.037 10 T CA 1.349 63.454 62.100 0.008 0.000 1.146 10 T CB -0.309 68.561 68.868 0.003 0.000 0.865 10 T HN 0.275 nan 8.240 nan 0.000 0.435 11 A N 1.994 124.829 122.820 0.025 0.000 1.865 11 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 11 A C 2.243 179.850 177.584 0.039 0.000 1.191 11 A CA 1.333 53.390 52.037 0.033 0.000 0.623 11 A CB -0.800 18.220 19.000 0.033 0.000 0.826 11 A HN 0.377 nan 8.150 nan 0.000 0.444 12 I N 0.174 120.765 120.570 0.035 0.000 2.087 12 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 12 I C 2.580 178.725 176.117 0.047 0.000 1.054 12 I CA 2.363 63.686 61.300 0.039 0.000 1.311 12 I CB -2.143 35.877 38.000 0.032 0.000 1.024 12 I HN 0.267 nan 8.210 nan 0.000 0.402 13 T N 1.670 116.248 114.554 0.039 0.000 2.684 13 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 13 T C 2.190 176.940 174.700 0.084 0.000 1.036 13 T CA 1.165 63.292 62.100 0.045 0.000 1.148 13 T CB -0.409 68.467 68.868 0.012 0.000 0.863 13 T HN 0.232 nan 8.240 nan 0.000 0.436 14 L N 0.691 121.957 121.223 0.072 0.000 2.042 14 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 14 L C 2.972 179.929 176.870 0.145 0.000 1.076 14 L CA 1.547 56.456 54.840 0.116 0.000 0.749 14 L CB -0.501 41.603 42.059 0.074 0.000 0.893 14 L HN 0.377 nan 8.230 nan 0.000 0.432 15 Q N -0.606 119.252 119.800 0.096 0.000 2.077 15 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 15 Q C 2.260 178.313 176.000 0.088 0.000 0.989 15 Q CA 2.258 58.109 55.803 0.081 0.000 0.853 15 Q CB 0.051 28.826 28.738 0.061 0.000 0.907 15 Q HN 0.438 nan 8.270 nan 0.000 0.418 16 S N -0.417 115.341 115.700 0.095 0.000 2.383 16 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 16 S C 1.482 176.158 174.600 0.127 0.000 1.026 16 S CA 0.970 59.220 58.200 0.084 0.000 0.981 16 S CB -0.419 62.819 63.200 0.064 0.000 0.818 16 S HN 0.476 nan 8.310 nan 0.000 0.472 17 Y N 2.260 122.596 120.300 0.059 0.000 2.145 17 Y HA -0.048 4.502 4.550 -0.000 0.000 0.286 17 Y C 1.859 177.838 175.900 0.131 0.000 1.145 17 Y CA 1.248 59.420 58.100 0.120 0.000 1.148 17 Y CB -0.379 38.135 38.460 0.089 0.000 0.981 17 Y HN 0.152 nan 8.280 nan 0.000 0.507 18 L N -1.186 120.090 121.223 0.089 0.000 2.217 18 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 18 L C 2.156 178.984 176.870 -0.069 0.000 1.107 18 L CA 1.557 56.382 54.840 -0.025 0.000 0.783 18 L CB -0.833 41.251 42.059 0.042 0.000 0.919 18 L HN 0.216 nan 8.230 nan 0.000 0.442 19 T N -0.912 113.634 114.554 -0.014 0.000 2.777 19 T HA -0.238 4.111 4.350 -0.000 0.000 0.266 19 T C 1.692 176.362 174.700 -0.050 0.000 1.040 19 T CA 1.399 63.492 62.100 -0.011 0.000 1.141 19 T CB -0.339 68.546 68.868 0.028 0.000 0.868 19 T HN 0.376 nan 8.240 nan 0.000 0.444 20 Y N 2.064 122.248 120.300 -0.195 0.000 2.181 20 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 20 Y C 2.479 178.239 175.900 -0.234 0.000 1.146 20 Y CA 1.208 59.166 58.100 -0.237 0.000 1.164 20 Y CB -0.522 37.771 38.460 -0.278 0.000 0.982 20 Y HN 0.014 nan 8.280 nan 0.000 0.515 21 Q N 0.699 120.061 119.800 -0.729 0.000 2.050 21 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 21 Q C 2.622 178.371 176.000 -0.418 0.000 0.980 21 Q CA 1.683 57.044 55.803 -0.736 0.000 0.840 21 Q CB -0.995 27.439 28.738 -0.506 0.000 0.898 21 Q HN 0.646 nan 8.270 nan 0.000 0.424 22 A N 0.297 122.967 122.820 -0.249 0.000 1.865 22 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 22 A C 2.464 179.983 177.584 -0.107 0.000 1.191 22 A CA 1.876 53.831 52.037 -0.137 0.000 0.623 22 A CB -0.930 18.028 19.000 -0.069 0.000 0.826 22 A HN 0.217 nan 8.150 nan 0.000 0.444 23 V N 0.904 120.769 119.914 -0.082 0.000 2.252 23 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 23 V C 2.777 178.844 176.094 -0.045 0.000 1.056 23 V CA 2.610 64.912 62.300 0.002 0.000 1.022 23 V CB -0.916 30.966 31.823 0.098 0.000 0.641 23 V HN 0.833 nan 8.190 nan 0.000 0.445 24 R N 0.098 120.499 120.500 -0.166 0.000 2.148 24 R HA -0.103 4.237 4.340 -0.000 0.000 0.223 24 R C 2.189 178.414 176.300 -0.125 0.000 1.088 24 R CA 1.463 57.472 56.100 -0.150 0.000 0.985 24 R CB -0.422 29.727 30.300 -0.251 0.000 0.880 24 R HN 0.442 nan 8.270 nan 0.000 0.451 25 L N 1.425 122.557 121.223 -0.152 0.000 2.005 25 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 25 L C 2.104 178.940 176.870 -0.056 0.000 1.072 25 L CA 1.641 56.420 54.840 -0.102 0.000 0.744 25 L CB -0.462 41.531 42.059 -0.111 0.000 0.895 25 L HN 0.242 nan 8.230 nan 0.000 0.433 26 I N -0.877 119.667 120.570 -0.043 0.000 2.248 26 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 26 I C 2.607 178.727 176.117 0.004 0.000 1.107 26 I CA 1.408 62.699 61.300 -0.014 0.000 1.373 26 I CB -0.573 37.427 38.000 0.001 0.000 1.055 26 I HN 0.313 nan 8.210 nan 0.000 0.418 27 S N 0.074 115.780 115.700 0.010 0.000 2.353 27 S HA -0.255 4.215 4.470 -0.000 0.000 0.222 27 S C 1.953 176.563 174.600 0.017 0.000 1.035 27 S CA 1.644 59.862 58.200 0.030 0.000 1.025 27 S CB -0.135 63.086 63.200 0.034 0.000 0.902 27 S HN 0.452 nan 8.310 nan 0.000 0.440 28 Q N 0.613 120.412 119.800 -0.003 0.000 1.948 28 Q HA -0.167 4.173 4.340 -0.000 0.000 0.205 28 Q C 2.346 178.343 176.000 -0.004 0.000 0.992 28 Q CA 1.555 57.354 55.803 -0.005 0.000 0.849 28 Q CB -0.395 28.332 28.738 -0.019 0.000 0.918 28 Q HN 0.521 nan 8.270 nan 0.000 0.421 29 Q N -0.183 119.610 119.800 -0.012 0.000 2.388 29 Q HA -0.217 4.123 4.340 -0.000 0.000 0.216 29 Q C 1.311 177.309 176.000 -0.004 0.000 0.997 29 Q CA 1.079 56.875 55.803 -0.011 0.000 0.923 29 Q CB -0.026 28.701 28.738 -0.017 0.000 0.922 29 Q HN 0.399 nan 8.270 nan 0.000 0.435 30 L N -2.681 118.544 121.223 0.004 0.000 2.966 30 L HA 0.174 4.514 4.340 -0.000 0.000 0.262 30 L C 2.297 179.175 176.870 0.014 0.000 1.165 30 L CA 0.343 55.187 54.840 0.008 0.000 0.978 30 L CB -0.091 41.975 42.059 0.012 0.000 1.337 30 L HN 0.082 nan 8.230 nan 0.000 0.563 31 S N 1.702 117.411 115.700 0.015 0.000 2.399 31 S HA -0.356 4.114 4.470 -0.000 0.000 0.235 31 S C 1.991 176.600 174.600 0.015 0.000 1.063 31 S CA 3.005 61.216 58.200 0.019 0.000 1.070 31 S CB -0.318 62.891 63.200 0.014 0.000 0.904 31 S HN 0.523 nan 8.310 nan 0.000 0.456 32 E N -0.767 119.438 120.200 0.009 0.000 2.244 32 E HA 0.322 4.672 4.350 -0.000 0.000 0.196 32 E C 2.320 178.922 176.600 0.004 0.000 0.939 32 E CA 1.437 57.840 56.400 0.006 0.000 0.884 32 E CB -1.830 27.872 29.700 0.004 0.000 0.850 32 E HN 0.778 nan 8.360 nan 0.000 0.481 33 T N 1.077 115.632 114.554 0.001 0.000 2.674 33 T HA -0.077 4.272 4.350 -0.000 0.000 0.265 33 T C 1.246 175.944 174.700 -0.004 0.000 1.039 33 T CA 1.240 63.339 62.100 -0.003 0.000 1.150 33 T CB -0.226 68.638 68.868 -0.007 0.000 0.864 33 T HN 0.314 nan 8.240 nan 0.000 0.427 34 N N 1.379 120.079 118.700 -0.000 0.000 2.746 34 N HA 0.230 4.969 4.740 -0.000 0.000 0.250 34 N C -2.379 173.141 175.510 0.016 0.000 1.146 34 N CA -1.366 51.684 53.050 -0.000 0.000 0.828 34 N CB 2.418 40.898 38.487 -0.012 0.000 1.158 34 N HN 0.196 nan 8.380 nan 0.000 0.519 35 P HA -0.171 nan 4.420 nan 0.000 0.216 35 P C 1.577 178.907 177.300 0.050 0.000 1.153 35 P CA 1.285 64.405 63.100 0.032 0.000 0.858 35 P CB 0.292 32.008 31.700 0.027 0.000 0.789 36 G N 0.373 109.198 108.800 0.041 0.000 2.491 36 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 36 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 36 G C 1.691 176.651 174.900 0.100 0.000 1.180 36 G CA 0.887 46.020 45.100 0.056 0.000 0.774 36 G HN 0.336 nan 8.290 nan 0.000 0.562 37 Q N 0.091 119.928 119.800 0.062 0.000 2.079 37 Q HA 0.086 4.425 4.340 -0.000 0.000 0.200 37 Q C 3.067 179.185 176.000 0.196 0.000 0.974 37 Q CA 1.025 56.886 55.803 0.097 0.000 0.840 37 Q CB -0.260 28.480 28.738 0.003 0.000 0.898 37 Q HN 0.474 nan 8.270 nan 0.000 0.430 38 A N 1.090 123.984 122.820 0.124 0.000 1.883 38 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 38 A C 2.062 179.729 177.584 0.137 0.000 1.186 38 A CA 1.357 53.463 52.037 0.115 0.000 0.624 38 A CB -0.704 18.338 19.000 0.070 0.000 0.822 38 A HN 0.289 nan 8.150 nan 0.000 0.444 39 I N -2.649 118.003 120.570 0.137 0.000 2.142 39 I HA -0.283 3.886 4.170 -0.000 0.000 0.240 39 I C 2.371 178.588 176.117 0.168 0.000 1.078 39 I CA 1.807 63.183 61.300 0.127 0.000 1.343 39 I CB -0.400 37.668 38.000 0.113 0.000 1.046 39 I HN 0.694 nan 8.210 nan 0.000 0.405 40 W N 1.122 122.449 121.300 0.046 0.000 2.318 40 W HA -0.306 4.354 4.660 -0.000 0.000 0.313 40 W C 2.329 178.909 176.519 0.101 0.000 1.221 40 W CA 1.488 58.871 57.345 0.063 0.000 1.266 40 W CB -0.392 29.087 29.460 0.031 0.000 1.150 40 W HN 0.047 nan 8.180 nan 0.000 0.496 41 L N 1.126 122.555 121.223 0.343 0.000 2.129 41 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 41 L C 2.505 179.424 176.870 0.081 0.000 1.087 41 L CA 2.468 57.429 54.840 0.202 0.000 0.757 41 L CB -1.435 40.772 42.059 0.246 0.000 0.896 41 L HN 0.177 nan 8.230 nan 0.000 0.434 42 G N -2.017 106.821 108.800 0.064 0.000 2.408 42 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.215 42 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.215 42 G C 1.479 176.371 174.900 -0.012 0.000 1.156 42 G CA 0.408 45.536 45.100 0.047 0.000 0.793 42 G HN 0.438 nan 8.290 nan 0.000 0.535 43 E N -0.394 119.754 120.200 -0.087 0.000 2.077 43 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 43 E C 2.029 178.511 176.600 -0.198 0.000 0.989 43 E CA 0.710 57.023 56.400 -0.145 0.000 0.800 43 E CB -0.216 29.369 29.700 -0.191 0.000 0.746 43 E HN 0.465 nan 8.360 nan 0.000 0.452 44 F N 1.395 121.030 119.950 -0.526 0.000 2.171 44 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 44 F C 2.273 178.020 175.800 -0.088 0.000 1.090 44 F CA 1.218 58.937 58.000 -0.468 0.000 1.293 44 F CB 0.024 38.448 39.000 -0.960 0.000 1.013 44 F HN -0.157 nan 8.300 nan 0.000 0.486 45 S N 0.027 115.787 115.700 0.100 0.000 2.474 45 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 45 S C 1.785 176.389 174.600 0.007 0.000 0.997 45 S CA 0.855 59.161 58.200 0.178 0.000 0.949 45 S CB -0.241 63.095 63.200 0.227 0.000 0.766 45 S HN 0.414 nan 8.310 nan 0.000 0.517 46 K N 0.930 121.290 120.400 -0.067 0.000 2.116 46 K HA 0.107 4.427 4.320 -0.000 0.000 0.203 46 K C 2.079 178.573 176.600 -0.176 0.000 1.052 46 K CA 0.614 56.842 56.287 -0.097 0.000 0.952 46 K CB -0.024 32.428 32.500 -0.082 0.000 0.729 46 K HN 0.214 nan 8.250 nan 0.000 0.446 47 R N -0.004 120.330 120.500 -0.277 0.000 2.236 47 R HA 0.018 4.358 4.340 -0.000 0.000 0.208 47 R C -0.087 175.754 176.300 -0.765 0.000 1.036 47 R CA 0.675 56.487 56.100 -0.480 0.000 1.001 47 R CB 0.040 30.026 30.300 -0.523 0.000 0.896 47 R HN 0.232 nan 8.270 nan 0.000 0.464 48 H N -0.048 118.822 119.070 -0.335 0.000 3.018 48 H HA 0.203 4.758 4.556 -0.000 0.000 0.334 48 H C -2.539 172.787 175.328 -0.003 0.000 0.983 48 H CA -2.174 53.739 56.048 -0.226 0.000 1.363 48 H CB 1.700 31.180 29.762 -0.469 0.000 1.668 48 H HN -0.092 nan 8.280 nan 0.000 0.513 49 P HA 0.026 nan 4.420 nan 0.000 0.269 49 P C 0.787 178.107 177.300 0.033 0.000 1.252 49 P CA -0.006 63.114 63.100 0.033 0.000 0.780 49 P CB 0.835 32.535 31.700 0.000 0.000 0.829 50 I N 2.671 123.160 120.570 -0.135 0.000 3.241 50 I HA -0.233 3.937 4.170 -0.000 0.000 0.280 50 I C 1.431 177.433 176.117 -0.191 0.000 1.320 50 I CA 1.100 62.149 61.300 -0.419 0.000 1.413 50 I CB 0.063 37.659 38.000 -0.674 0.000 1.060 50 I HN 0.165 nan 8.210 nan 0.000 0.500 51 Q N 0.829 120.575 119.800 -0.090 0.000 2.172 51 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 51 Q C 0.845 176.844 176.000 -0.001 0.000 0.964 51 Q CA 0.893 56.672 55.803 -0.040 0.000 0.855 51 Q CB -0.091 28.628 28.738 -0.033 0.000 0.918 51 Q HN 0.427 nan 8.270 nan 0.000 0.444 52 E N 0.036 120.250 120.200 0.022 0.000 1.932 52 E HA 0.080 4.430 4.350 -0.000 0.000 0.259 52 E C 0.520 177.181 176.600 0.103 0.000 1.099 52 E CA -0.045 56.391 56.400 0.061 0.000 0.970 52 E CB 0.159 29.902 29.700 0.073 0.000 1.143 52 E HN 0.272 nan 8.360 nan 0.000 0.441 53 S N 2.841 118.590 115.700 0.081 0.000 2.348 53 S HA -0.208 4.262 4.470 -0.000 0.000 0.221 53 S C 1.403 176.115 174.600 0.187 0.000 1.033 53 S CA 1.281 59.549 58.200 0.113 0.000 1.010 53 S CB -0.137 63.107 63.200 0.073 0.000 0.891 53 S HN 0.430 nan 8.310 nan 0.000 0.442 54 D N 1.701 122.177 120.400 0.128 0.000 2.106 54 D HA -0.073 4.567 4.640 -0.000 0.000 0.191 54 D C 1.949 178.326 176.300 0.128 0.000 0.997 54 D CA 1.091 55.159 54.000 0.114 0.000 0.834 54 D CB -0.602 40.244 40.800 0.078 0.000 0.956 54 D HN 0.273 nan 8.370 nan 0.000 0.448 55 L N -0.009 121.292 121.223 0.131 0.000 2.042 55 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 55 L C 2.250 179.221 176.870 0.169 0.000 1.076 55 L CA 1.264 56.181 54.840 0.128 0.000 0.749 55 L CB -1.070 41.059 42.059 0.117 0.000 0.893 55 L HN 0.131 nan 8.230 nan 0.000 0.432 56 Y N -0.166 120.185 120.300 0.084 0.000 2.070 56 Y HA -0.282 4.268 4.550 -0.000 0.000 0.280 56 Y C 2.398 178.388 175.900 0.149 0.000 1.148 56 Y CA 1.802 59.978 58.100 0.128 0.000 1.125 56 Y CB -0.395 38.151 38.460 0.144 0.000 0.975 56 Y HN 0.076 nan 8.280 nan 0.000 0.492 57 L N -0.032 121.321 121.223 0.217 0.000 2.127 57 L HA -0.226 4.113 4.340 -0.000 0.000 0.211 57 L C 2.336 179.205 176.870 -0.003 0.000 1.089 57 L CA 1.761 56.642 54.840 0.068 0.000 0.757 57 L CB -0.522 41.612 42.059 0.125 0.000 0.899 57 L HN 0.320 nan 8.230 nan 0.000 0.434 58 E N -0.098 120.122 120.200 0.033 0.000 2.107 58 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 58 E C 2.348 178.947 176.600 -0.001 0.000 0.982 58 E CA 0.936 57.347 56.400 0.017 0.000 0.809 58 E CB -0.119 29.603 29.700 0.036 0.000 0.756 58 E HN 0.491 nan 8.360 nan 0.000 0.459 59 A N 1.183 123.996 122.820 -0.011 0.000 1.902 59 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 59 A C 2.119 179.707 177.584 0.007 0.000 1.181 59 A CA 1.415 53.428 52.037 -0.041 0.000 0.623 59 A CB -0.443 18.389 19.000 -0.281 0.000 0.818 59 A HN 0.234 nan 8.150 nan 0.000 0.443 60 M N -1.176 118.375 119.600 -0.082 0.000 2.254 60 M HA -0.040 4.440 4.480 -0.000 0.000 0.265 60 M C 2.035 178.225 176.300 -0.182 0.000 1.066 60 M CA 1.301 56.375 55.300 -0.376 0.000 1.123 60 M CB -0.200 31.950 32.600 -0.749 0.000 1.388 60 M HN 0.431 nan 8.290 nan 0.000 0.425 61 M N -0.150 119.385 119.600 -0.109 0.000 2.260 61 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 61 M C 1.266 177.539 176.300 -0.046 0.000 1.066 61 M CA 1.149 56.407 55.300 -0.071 0.000 1.082 61 M CB -0.306 32.270 32.600 -0.040 0.000 1.388 61 M HN 0.285 nan 8.290 nan 0.000 0.419 62 L N -0.555 120.659 121.223 -0.016 0.000 2.492 62 L HA -0.042 4.298 4.340 -0.000 0.000 0.223 62 L C 1.941 178.825 176.870 0.023 0.000 1.132 62 L CA 1.349 56.196 54.840 0.012 0.000 0.850 62 L CB -0.398 41.685 42.059 0.041 0.000 0.966 62 L HN 0.266 nan 8.230 nan 0.000 0.454 63 E N -1.678 118.534 120.200 0.020 0.000 2.306 63 E HA 0.151 4.501 4.350 -0.000 0.000 0.201 63 E C 0.284 176.807 176.600 -0.130 0.000 0.874 63 E CA 0.025 56.459 56.400 0.055 0.000 0.972 63 E CB 0.549 30.437 29.700 0.313 0.000 0.957 63 E HN 0.126 nan 8.360 nan 0.000 0.492 64 N N 0.771 119.346 118.700 -0.208 0.000 2.664 64 N HA 0.105 4.845 4.740 -0.000 0.000 0.268 64 N C -0.168 175.205 175.510 -0.228 0.000 1.222 64 N CA 0.053 52.900 53.050 -0.339 0.000 0.805 64 N CB 1.284 39.344 38.487 -0.711 0.000 1.399 64 N HN -0.112 nan 8.380 nan 0.000 0.547 65 K N 1.051 121.351 120.400 -0.166 0.000 2.155 65 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 65 K C 1.456 177.990 176.600 -0.110 0.000 1.052 65 K CA 1.411 57.627 56.287 -0.118 0.000 0.948 65 K CB 0.352 32.800 32.500 -0.087 0.000 0.728 65 K HN 0.636 nan 8.250 nan 0.000 0.448 66 E N 0.649 120.774 120.200 -0.125 0.000 2.107 66 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 66 E C 1.712 178.257 176.600 -0.091 0.000 0.982 66 E CA 0.683 57.024 56.400 -0.099 0.000 0.809 66 E CB -0.197 29.444 29.700 -0.099 0.000 0.756 66 E HN -0.001 nan 8.360 nan 0.000 0.459 67 L N 1.419 122.570 121.223 -0.120 0.000 2.079 67 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 67 L C 2.424 179.260 176.870 -0.057 0.000 1.081 67 L CA 1.043 55.834 54.840 -0.082 0.000 0.752 67 L CB -0.684 41.322 42.059 -0.089 0.000 0.896 67 L HN 0.118 nan 8.230 nan 0.000 0.433 68 V N -0.790 119.076 119.914 -0.081 0.000 2.295 68 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 68 V C 2.451 178.528 176.094 -0.028 0.000 1.049 68 V CA 1.507 63.773 62.300 -0.056 0.000 1.024 68 V CB -0.432 31.346 31.823 -0.073 0.000 0.648 68 V HN 0.331 nan 8.190 nan 0.000 0.447 69 L N -0.612 120.589 121.223 -0.037 0.000 2.093 69 L HA -0.129 4.210 4.340 -0.000 0.000 0.208 69 L C 2.702 179.560 176.870 -0.020 0.000 1.085 69 L CA 1.215 56.039 54.840 -0.026 0.000 0.755 69 L CB -0.522 41.518 42.059 -0.032 0.000 0.904 69 L HN 0.241 nan 8.230 nan 0.000 0.435 70 R N 1.108 121.593 120.500 -0.025 0.000 2.082 70 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 70 R C 2.131 178.427 176.300 -0.006 0.000 1.136 70 R CA 1.850 57.939 56.100 -0.018 0.000 0.935 70 R CB -0.735 29.552 30.300 -0.022 0.000 0.842 70 R HN 0.199 nan 8.270 nan 0.000 0.430 71 I N 0.509 121.082 120.570 0.005 0.000 2.145 71 I HA -0.363 3.807 4.170 -0.000 0.000 0.244 71 I C 2.134 178.262 176.117 0.019 0.000 1.075 71 I CA 1.613 62.928 61.300 0.024 0.000 1.332 71 I CB -0.417 37.620 38.000 0.063 0.000 1.033 71 I HN 0.188 nan 8.210 nan 0.000 0.410 72 L N -0.311 120.922 121.223 0.017 0.000 2.131 72 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 72 L C 2.547 179.420 176.870 0.006 0.000 1.092 72 L CA 1.355 56.205 54.840 0.016 0.000 0.759 72 L CB -0.952 41.115 42.059 0.013 0.000 0.903 72 L HN 0.257 nan 8.230 nan 0.000 0.435 73 T N -0.677 113.876 114.554 -0.002 0.000 2.809 73 T HA -0.091 4.259 4.350 -0.000 0.000 0.260 73 T C 2.032 176.725 174.700 -0.011 0.000 1.039 73 T CA 1.090 63.186 62.100 -0.007 0.000 1.141 73 T CB -0.040 68.822 68.868 -0.011 0.000 0.869 73 T HN 0.023 nan 8.240 nan 0.000 0.437 74 V N 3.011 122.916 119.914 -0.015 0.000 2.343 74 V HA -0.228 3.891 4.120 -0.000 0.000 0.247 74 V C 2.647 178.724 176.094 -0.028 0.000 1.051 74 V CA 2.087 64.373 62.300 -0.024 0.000 1.036 74 V CB -0.752 31.053 31.823 -0.029 0.000 0.654 74 V HN 0.547 nan 8.190 nan 0.000 0.451 75 R N 0.800 121.289 120.500 -0.018 0.000 2.096 75 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 75 R C 2.114 178.407 176.300 -0.011 0.000 1.127 75 R CA 2.079 58.169 56.100 -0.018 0.000 0.968 75 R CB -0.544 29.755 30.300 -0.002 0.000 0.861 75 R HN 0.592 nan 8.270 nan 0.000 0.440 76 E N 0.663 120.859 120.200 -0.006 0.000 2.107 76 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 76 E C 1.222 177.815 176.600 -0.011 0.000 0.982 76 E CA 0.958 57.356 56.400 -0.003 0.000 0.809 76 E CB 0.108 29.808 29.700 0.001 0.000 0.756 76 E HN 0.396 nan 8.360 nan 0.000 0.459 77 N N 0.515 119.203 118.700 -0.019 0.000 2.142 77 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 77 N C 1.691 177.177 175.510 -0.041 0.000 1.023 77 N CA 0.649 53.683 53.050 -0.028 0.000 0.852 77 N CB -0.286 38.183 38.487 -0.030 0.000 0.998 77 N HN 0.126 nan 8.380 nan 0.000 0.424 78 L N 1.139 122.335 121.223 -0.044 0.000 2.083 78 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 78 L C 2.225 179.070 176.870 -0.042 0.000 1.083 78 L CA 1.234 56.040 54.840 -0.055 0.000 0.752 78 L CB -1.083 40.939 42.059 -0.062 0.000 0.899 78 L HN 0.116 nan 8.230 nan 0.000 0.433 79 A N -0.829 121.979 122.820 -0.021 0.000 1.865 79 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 79 A C 2.138 179.714 177.584 -0.013 0.000 1.191 79 A CA 1.601 53.635 52.037 -0.004 0.000 0.623 79 A CB -0.481 18.525 19.000 0.010 0.000 0.826 79 A HN 0.454 nan 8.150 nan 0.000 0.444 80 E N -0.333 119.856 120.200 -0.018 0.000 2.035 80 E HA -0.227 4.122 4.350 -0.000 0.000 0.204 80 E C 2.154 178.728 176.600 -0.043 0.000 1.025 80 E CA 1.526 57.916 56.400 -0.018 0.000 0.835 80 E CB -1.084 28.605 29.700 -0.018 0.000 0.764 80 E HN 0.560 nan 8.360 nan 0.000 0.457 81 G N 1.479 110.225 108.800 -0.090 0.000 2.575 81 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.215 81 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.215 81 G C 1.879 176.622 174.900 -0.262 0.000 1.262 81 G CA 1.481 46.464 45.100 -0.196 0.000 0.807 81 G HN 0.191 nan 8.290 nan 0.000 0.567 82 V N 0.645 120.448 119.914 -0.186 0.000 2.277 82 V HA -0.188 3.932 4.120 -0.000 0.000 0.253 82 V C 2.774 178.852 176.094 -0.027 0.000 1.067 82 V CA 1.699 63.925 62.300 -0.122 0.000 1.047 82 V CB -0.484 31.314 31.823 -0.041 0.000 0.649 82 V HN 0.249 nan 8.190 nan 0.000 0.447 83 L N -0.581 120.645 121.223 0.004 0.000 2.622 83 L HA -0.002 4.338 4.340 -0.000 0.000 0.233 83 L C 2.199 179.129 176.870 0.100 0.000 1.156 83 L CA 1.388 56.260 54.840 0.052 0.000 0.866 83 L CB -0.629 41.453 42.059 0.040 0.000 0.980 83 L HN 0.316 nan 8.230 nan 0.000 0.448 84 E N -1.186 119.111 120.200 0.160 0.000 2.057 84 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 84 E C 1.873 178.710 176.600 0.396 0.000 0.969 84 E CA 0.972 57.549 56.400 0.296 0.000 0.812 84 E CB -0.178 29.782 29.700 0.433 0.000 0.777 84 E HN 0.339 nan 8.360 nan 0.000 0.455 85 F N 0.569 120.525 119.950 0.010 0.000 2.748 85 F HA 0.000 4.527 4.527 -0.000 0.000 0.299 85 F C 2.061 177.865 175.800 0.007 0.000 1.154 85 F CA 0.038 58.042 58.000 0.008 0.000 1.446 85 F CB -0.538 38.468 39.000 0.010 0.000 1.112 85 F HN 0.000 nan 8.300 nan 0.000 0.584 86 L N 0.592 121.934 121.223 0.198 0.000 2.068 86 L HA 0.048 4.388 4.340 -0.000 0.000 0.204 86 L C -0.427 176.481 176.870 0.064 0.000 1.076 86 L CA 1.579 56.486 54.840 0.111 0.000 0.753 86 L CB -1.691 40.418 42.059 0.083 0.000 0.910 86 L HN -0.118 nan 8.230 nan 0.000 0.439 87 P HA -0.183 nan 4.420 nan 0.000 0.215 87 P C 1.557 178.864 177.300 0.011 0.000 1.157 87 P CA 2.374 65.487 63.100 0.021 0.000 0.874 87 P CB -0.105 31.606 31.700 0.018 0.000 0.790 88 E N 0.680 120.888 120.200 0.012 0.000 2.033 88 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 88 E C 1.810 178.413 176.600 0.005 0.000 1.011 88 E CA 2.544 58.940 56.400 -0.006 0.000 0.815 88 E CB -1.876 27.802 29.700 -0.037 0.000 0.755 88 E HN 0.452 nan 8.360 nan 0.000 0.451 89 M N -0.841 118.777 119.600 0.030 0.000 2.419 89 M HA 0.154 4.634 4.480 -0.000 0.000 0.264 89 M C 2.275 178.587 176.300 0.021 0.000 1.082 89 M CA 1.275 56.594 55.300 0.032 0.000 1.119 89 M CB 0.033 32.670 32.600 0.061 0.000 1.398 89 M HN 0.127 nan 8.290 nan 0.000 0.453 90 V N 1.332 121.256 119.914 0.016 0.000 2.379 90 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 90 V C 2.506 178.596 176.094 -0.008 0.000 1.044 90 V CA 1.331 63.631 62.300 0.001 0.000 1.036 90 V CB -0.509 31.309 31.823 -0.008 0.000 0.664 90 V HN 0.391 nan 8.190 nan 0.000 0.453 91 L N 0.761 121.978 121.223 -0.010 0.000 2.005 91 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 91 L C 2.810 179.673 176.870 -0.012 0.000 1.072 91 L CA 2.523 57.352 54.840 -0.018 0.000 0.744 91 L CB -0.856 41.190 42.059 -0.022 0.000 0.895 91 L HN 0.533 nan 8.230 nan 0.000 0.433 92 S N -1.895 113.800 115.700 -0.008 0.000 2.423 92 S HA -0.236 4.234 4.470 -0.000 0.000 0.231 92 S C 1.928 176.527 174.600 -0.001 0.000 1.014 92 S CA 1.108 59.304 58.200 -0.006 0.000 0.965 92 S CB -0.459 62.736 63.200 -0.007 0.000 0.785 92 S HN 0.556 nan 8.310 nan 0.000 0.495 93 Q N 0.271 120.073 119.800 0.002 0.000 2.167 93 Q HA 0.135 4.474 4.340 -0.000 0.000 0.202 93 Q C 1.987 177.992 176.000 0.009 0.000 0.970 93 Q CA 1.448 57.255 55.803 0.006 0.000 0.855 93 Q CB -0.234 28.509 28.738 0.008 0.000 0.911 93 Q HN 0.661 nan 8.270 nan 0.000 0.438 94 I N 0.035 120.607 120.570 0.004 0.000 2.333 94 I HA -0.245 3.925 4.170 -0.000 0.000 0.246 94 I C 1.956 178.081 176.117 0.013 0.000 1.106 94 I CA 0.960 62.264 61.300 0.007 0.000 1.411 94 I CB -0.007 37.988 38.000 -0.009 0.000 1.082 94 I HN 0.068 nan 8.210 nan 0.000 0.420 95 K N 0.289 120.692 120.400 0.004 0.000 2.063 95 K HA -0.283 4.037 4.320 -0.000 0.000 0.208 95 K C 2.124 178.729 176.600 0.009 0.000 1.048 95 K CA 1.649 57.938 56.287 0.005 0.000 0.928 95 K CB -0.219 32.279 32.500 -0.002 0.000 0.713 95 K HN 0.332 nan 8.250 nan 0.000 0.442 96 Q N 0.557 120.360 119.800 0.005 0.000 2.020 96 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 96 Q C 2.250 178.250 176.000 0.001 0.000 0.982 96 Q CA 2.024 57.827 55.803 -0.001 0.000 0.838 96 Q CB -0.136 28.599 28.738 -0.005 0.000 0.899 96 Q HN 0.214 nan 8.270 nan 0.000 0.423 97 S N 0.326 116.041 115.700 0.024 0.000 2.353 97 S HA -0.197 4.273 4.470 -0.000 0.000 0.222 97 S C 1.714 176.403 174.600 0.148 0.000 1.035 97 S CA 1.629 59.869 58.200 0.068 0.000 1.025 97 S CB -0.461 62.814 63.200 0.124 0.000 0.902 97 S HN 0.486 nan 8.310 nan 0.000 0.440 98 N N 1.208 119.978 118.700 0.118 0.000 2.091 98 N HA -0.083 4.657 4.740 -0.000 0.000 0.193 98 N C 1.752 177.309 175.510 0.079 0.000 1.021 98 N CA 1.508 54.620 53.050 0.104 0.000 0.862 98 N CB -1.244 37.271 38.487 0.047 0.000 1.018 98 N HN 0.565 nan 8.380 nan 0.000 0.429 99 G N 0.456 109.277 108.800 0.035 0.000 2.414 99 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.215 99 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.215 99 G C 1.527 176.419 174.900 -0.012 0.000 1.188 99 G CA 0.691 45.797 45.100 0.010 0.000 0.783 99 G HN 0.293 nan 8.290 nan 0.000 0.537 100 N N 0.514 119.177 118.700 -0.061 0.000 2.094 100 N HA -0.095 4.645 4.740 -0.000 0.000 0.191 100 N C 1.922 177.330 175.510 -0.169 0.000 1.023 100 N CA 1.239 54.201 53.050 -0.146 0.000 0.857 100 N CB -0.483 37.859 38.487 -0.241 0.000 1.013 100 N HN 0.416 nan 8.380 nan 0.000 0.426 101 H N 0.368 119.435 119.070 -0.005 0.000 2.363 101 H HA 0.123 4.679 4.556 -0.000 0.000 0.301 101 H C 2.028 177.353 175.328 -0.005 0.000 1.074 101 H CA 0.946 56.990 56.048 -0.005 0.000 1.354 101 H CB 0.074 29.832 29.762 -0.006 0.000 1.397 101 H HN 0.240 nan 8.280 nan 0.000 0.516 102 R N 0.654 121.218 120.500 0.107 0.000 2.083 102 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 102 R C 2.572 178.889 176.300 0.029 0.000 1.137 102 R CA 0.834 56.968 56.100 0.056 0.000 0.951 102 R CB -0.156 30.168 30.300 0.040 0.000 0.851 102 R HN 0.235 nan 8.270 nan 0.000 0.434 103 R N 0.210 120.717 120.500 0.012 0.000 2.097 103 R HA -0.127 4.213 4.340 -0.000 0.000 0.236 103 R C 2.498 178.798 176.300 0.001 0.000 1.135 103 R CA 1.965 58.065 56.100 -0.001 0.000 0.934 103 R CB -0.320 29.970 30.300 -0.015 0.000 0.846 103 R HN 0.134 nan 8.270 nan 0.000 0.431 104 S N 0.978 116.677 115.700 -0.002 0.000 2.374 104 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 104 S C 1.755 176.366 174.600 0.017 0.000 1.037 104 S CA 1.350 59.552 58.200 0.004 0.000 1.024 104 S CB -0.340 62.862 63.200 0.003 0.000 0.861 104 S HN 0.223 nan 8.310 nan 0.000 0.456 105 L N 1.855 123.095 121.223 0.029 0.000 1.989 105 L HA -0.057 4.283 4.340 -0.000 0.000 0.211 105 L C 1.891 178.770 176.870 0.015 0.000 1.071 105 L CA 1.792 56.647 54.840 0.025 0.000 0.749 105 L CB -0.795 41.282 42.059 0.030 0.000 0.890 105 L HN 0.317 nan 8.230 nan 0.000 0.431 106 L N -0.723 120.507 121.223 0.012 0.000 2.201 106 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 106 L C 2.471 179.344 176.870 0.005 0.000 1.105 106 L CA 1.014 55.859 54.840 0.008 0.000 0.775 106 L CB -0.610 41.453 42.059 0.006 0.000 0.913 106 L HN 0.397 nan 8.230 nan 0.000 0.440 107 E N 0.260 120.462 120.200 0.004 0.000 2.072 107 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 107 E C 2.633 179.235 176.600 0.003 0.000 0.982 107 E CA 1.118 57.519 56.400 0.002 0.000 0.803 107 E CB -0.134 29.565 29.700 -0.001 0.000 0.755 107 E HN 0.521 nan 8.360 nan 0.000 0.453 108 R N 1.244 121.748 120.500 0.006 0.000 2.148 108 R HA -0.015 4.325 4.340 -0.000 0.000 0.227 108 R C 2.031 178.334 176.300 0.005 0.000 1.103 108 R CA 1.030 57.133 56.100 0.006 0.000 0.983 108 R CB -1.185 29.120 30.300 0.009 0.000 0.874 108 R HN 0.130 nan 8.270 nan 0.000 0.451 109 L N -0.064 121.163 121.223 0.005 0.000 2.585 109 L HA 0.132 4.472 4.340 -0.000 0.000 0.226 109 L C 1.077 177.949 176.870 0.003 0.000 1.113 109 L CA 0.074 54.917 54.840 0.004 0.000 0.876 109 L CB 0.494 42.556 42.059 0.005 0.000 1.072 109 L HN 0.284 nan 8.230 nan 0.000 0.468 110 T N 0.608 115.164 114.554 0.003 0.000 2.851 110 T HA 0.004 4.354 4.350 -0.000 0.000 0.298 110 T C 0.126 174.826 174.700 0.001 0.000 0.977 110 T CA -0.146 61.955 62.100 0.002 0.000 1.126 110 T CB 0.636 69.505 68.868 0.001 0.000 0.916 110 T HN 0.115 nan 8.240 nan 0.000 0.529 111 Q N 2.525 122.326 119.800 0.001 0.000 2.263 111 Q HA 0.428 4.768 4.340 -0.000 0.000 0.289 111 Q C -0.353 175.648 176.000 0.001 0.000 1.061 111 Q CA -0.076 55.727 55.803 0.001 0.000 0.927 111 Q CB 0.320 29.058 28.738 0.001 0.000 1.154 111 Q HN 0.722 nan 8.270 nan 0.000 0.378 112 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 0.000 0.000 1.235 112 V CB 0.000 31.823 31.823 0.000 0.000 1.184 112 V HN 0.000 nan 8.190 nan 0.000 0.556