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 2pei_1_L DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSYLTYQA VRLISQQLSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAXXL ENKELVLRIL TVRENLAEGV LEFLPEXVLS QIKQSNGNHR DATA SEQUENCE RSLLERL 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 0.000 175.799 175.800 -0.001 0.000 0.967 3 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 3 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 4 K N 1.502 122.056 120.400 0.257 0.000 2.148 4 K HA -0.078 4.242 4.320 0.000 0.000 0.204 4 K C 1.733 178.350 176.600 0.028 0.000 1.050 4 K CA 1.856 58.225 56.287 0.138 0.000 0.942 4 K CB -0.922 31.650 32.500 0.120 0.000 0.724 4 K HN 0.504 nan 8.250 nan 0.000 0.446 5 K N 0.056 120.466 120.400 0.017 0.000 2.063 5 K HA -0.099 4.221 4.320 0.000 0.000 0.208 5 K C 1.946 178.510 176.600 -0.060 0.000 1.048 5 K CA 1.639 57.917 56.287 -0.015 0.000 0.928 5 K CB -0.277 32.220 32.500 -0.006 0.000 0.713 5 K HN 0.138 nan 8.250 nan 0.000 0.442 6 V N 0.747 120.584 119.914 -0.127 0.000 2.591 6 V HA -0.086 4.034 4.120 0.000 0.000 0.249 6 V C 2.273 178.267 176.094 -0.166 0.000 1.053 6 V CA 1.563 63.761 62.300 -0.171 0.000 1.068 6 V CB -0.026 31.642 31.823 -0.258 0.000 0.689 6 V HN 0.530 nan 8.190 nan 0.000 0.462 7 A N 0.368 123.084 122.820 -0.175 0.000 1.930 7 A HA -0.174 4.146 4.320 0.000 0.000 0.217 7 A C 2.440 179.992 177.584 -0.053 0.000 1.175 7 A CA 2.265 54.238 52.037 -0.107 0.000 0.627 7 A CB -0.605 18.360 19.000 -0.059 0.000 0.815 7 A HN 0.506 nan 8.150 nan 0.000 0.443 8 K N 0.181 120.558 120.400 -0.038 0.000 2.026 8 K HA -0.148 4.172 4.320 0.000 0.000 0.208 8 K C 1.794 178.380 176.600 -0.025 0.000 1.048 8 K CA 1.819 58.094 56.287 -0.019 0.000 0.929 8 K CB -0.884 31.611 32.500 -0.008 0.000 0.713 8 K HN 0.718 nan 8.250 nan 0.000 0.439 9 E N -0.297 119.880 120.200 -0.038 0.000 2.204 9 E HA -0.092 4.258 4.350 0.000 0.000 0.195 9 E C 2.083 178.659 176.600 -0.039 0.000 0.990 9 E CA 1.460 57.838 56.400 -0.037 0.000 0.821 9 E CB -0.021 29.651 29.700 -0.046 0.000 0.750 9 E HN 0.571 nan 8.360 nan 0.000 0.477 10 T N -0.028 114.496 114.554 -0.050 0.000 3.023 10 T HA 0.023 4.373 4.350 0.000 0.000 0.266 10 T C 1.704 176.388 174.700 -0.026 0.000 1.093 10 T CA 0.815 62.885 62.100 -0.049 0.000 1.129 10 T CB 0.114 68.941 68.868 -0.067 0.000 0.899 10 T HN 0.202 nan 8.240 nan 0.000 0.491 11 A N 1.257 124.067 122.820 -0.016 0.000 1.878 11 A HA 0.176 4.496 4.320 0.000 0.000 0.213 11 A C 2.153 179.744 177.584 0.011 0.000 1.192 11 A CA 0.556 52.594 52.037 0.002 0.000 0.619 11 A CB -0.628 18.375 19.000 0.005 0.000 0.837 11 A HN 0.448 nan 8.150 nan 0.000 0.446 12 I N 0.011 120.585 120.570 0.006 0.000 2.236 12 I HA -0.290 3.880 4.170 0.000 0.000 0.249 12 I C 2.464 178.591 176.117 0.017 0.000 1.102 12 I CA 1.854 63.161 61.300 0.011 0.000 1.365 12 I CB -0.430 37.572 38.000 0.004 0.000 1.051 12 I HN 0.263 nan 8.210 nan 0.000 0.420 13 T N 0.554 115.112 114.554 0.006 0.000 2.896 13 T HA -0.004 4.346 4.350 0.000 0.000 0.263 13 T C 1.933 176.663 174.700 0.049 0.000 1.050 13 T CA 0.713 62.819 62.100 0.009 0.000 1.140 13 T CB -0.014 68.837 68.868 -0.028 0.000 0.877 13 T HN 0.239 nan 8.240 nan 0.000 0.457 14 L N 1.000 122.249 121.223 0.044 0.000 2.156 14 L HA -0.065 4.275 4.340 0.000 0.000 0.208 14 L C 2.757 179.698 176.870 0.119 0.000 1.095 14 L CA 1.308 56.203 54.840 0.092 0.000 0.770 14 L CB -0.474 41.618 42.059 0.054 0.000 0.914 14 L HN 0.396 nan 8.230 nan 0.000 0.439 15 Q N -0.684 119.162 119.800 0.076 0.000 2.020 15 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 15 Q C 2.314 178.359 176.000 0.075 0.000 0.982 15 Q CA 2.290 58.132 55.803 0.065 0.000 0.838 15 Q CB -0.030 28.736 28.738 0.046 0.000 0.899 15 Q HN 0.338 nan 8.270 nan 0.000 0.423 16 S N -0.867 114.879 115.700 0.076 0.000 2.423 16 S HA -0.161 4.309 4.470 0.000 0.000 0.231 16 S C 1.730 176.392 174.600 0.105 0.000 1.014 16 S CA 0.843 59.084 58.200 0.068 0.000 0.965 16 S CB -0.373 62.856 63.200 0.048 0.000 0.785 16 S HN 0.595 nan 8.310 nan 0.000 0.495 17 Y N 1.737 122.049 120.300 0.020 0.000 2.184 17 Y HA 0.134 4.684 4.550 0.000 0.000 0.290 17 Y C 1.870 177.845 175.900 0.126 0.000 1.129 17 Y CA 1.424 59.553 58.100 0.048 0.000 1.144 17 Y CB -0.445 38.020 38.460 0.008 0.000 0.995 17 Y HN 0.228 nan 8.280 nan 0.000 0.513 18 L N -0.866 120.409 121.223 0.086 0.000 2.131 18 L HA -0.245 4.095 4.340 0.000 0.000 0.210 18 L C 2.267 179.115 176.870 -0.037 0.000 1.092 18 L CA 1.790 56.631 54.840 0.002 0.000 0.759 18 L CB -0.803 41.292 42.059 0.059 0.000 0.903 18 L HN 0.205 nan 8.230 nan 0.000 0.435 19 T N -1.240 113.313 114.554 -0.001 0.000 2.746 19 T HA -0.271 4.079 4.350 0.000 0.000 0.267 19 T C 1.658 176.324 174.700 -0.057 0.000 1.039 19 T CA 1.651 63.745 62.100 -0.010 0.000 1.142 19 T CB -0.374 68.502 68.868 0.014 0.000 0.866 19 T HN 0.429 nan 8.240 nan 0.000 0.444 20 Y N 1.603 121.774 120.300 -0.214 0.000 2.224 20 Y HA -0.151 4.399 4.550 0.000 0.000 0.289 20 Y C 2.573 178.316 175.900 -0.262 0.000 1.146 20 Y CA 1.375 59.316 58.100 -0.264 0.000 1.182 20 Y CB -0.292 37.993 38.460 -0.292 0.000 0.983 20 Y HN 0.048 nan 8.280 nan 0.000 0.524 21 Q N 0.679 120.230 119.800 -0.415 0.000 2.123 21 Q HA -0.025 4.315 4.340 0.000 0.000 0.199 21 Q C 2.396 178.225 176.000 -0.286 0.000 0.966 21 Q CA 1.648 57.192 55.803 -0.431 0.000 0.845 21 Q CB -0.578 27.989 28.738 -0.285 0.000 0.907 21 Q HN 0.603 nan 8.270 nan 0.000 0.439 22 A N -0.588 122.122 122.820 -0.184 0.000 1.851 22 A HA -0.176 4.144 4.320 0.000 0.000 0.216 22 A C 2.244 179.755 177.584 -0.122 0.000 1.195 22 A CA 1.739 53.710 52.037 -0.110 0.000 0.622 22 A CB -1.131 17.838 19.000 -0.052 0.000 0.831 22 A HN 0.239 nan 8.150 nan 0.000 0.444 23 V N 0.018 119.850 119.914 -0.138 0.000 2.313 23 V HA -0.362 3.758 4.120 0.000 0.000 0.253 23 V C 2.717 178.708 176.094 -0.171 0.000 1.070 23 V CA 2.588 64.819 62.300 -0.115 0.000 1.057 23 V CB -0.811 30.937 31.823 -0.124 0.000 0.653 23 V HN 0.538 nan 8.190 nan 0.000 0.450 24 R N -1.141 119.174 120.500 -0.309 0.000 2.070 24 R HA -0.148 4.192 4.340 0.000 0.000 0.232 24 R C 2.271 178.480 176.300 -0.152 0.000 1.138 24 R CA 1.792 57.723 56.100 -0.281 0.000 0.936 24 R CB -0.652 29.400 30.300 -0.413 0.000 0.839 24 R HN 0.408 nan 8.270 nan 0.000 0.429 25 L N 1.632 122.775 121.223 -0.134 0.000 1.978 25 L HA -0.236 4.104 4.340 0.000 0.000 0.218 25 L C 1.996 178.835 176.870 -0.052 0.000 1.075 25 L CA 1.745 56.539 54.840 -0.077 0.000 0.767 25 L CB -0.791 41.228 42.059 -0.066 0.000 0.890 25 L HN 0.208 nan 8.230 nan 0.000 0.434 26 I N -0.996 119.546 120.570 -0.047 0.000 2.068 26 I HA -0.417 3.753 4.170 0.000 0.000 0.238 26 I C 2.642 178.751 176.117 -0.013 0.000 1.046 26 I CA 2.000 63.288 61.300 -0.021 0.000 1.306 26 I CB -0.607 37.389 38.000 -0.006 0.000 1.023 26 I HN 0.316 nan 8.210 nan 0.000 0.399 27 S N -0.584 115.102 115.700 -0.023 0.000 2.419 27 S HA -0.243 4.227 4.470 0.000 0.000 0.235 27 S C 1.899 176.494 174.600 -0.009 0.000 1.019 27 S CA 1.494 59.689 58.200 -0.008 0.000 0.982 27 S CB -0.156 63.030 63.200 -0.023 0.000 0.789 27 S HN 0.423 nan 8.310 nan 0.000 0.490 28 Q N 0.213 119.999 119.800 -0.023 0.000 2.061 28 Q HA -0.086 4.254 4.340 0.000 0.000 0.195 28 Q C 2.391 178.387 176.000 -0.007 0.000 0.967 28 Q CA 1.230 57.023 55.803 -0.016 0.000 0.829 28 Q CB -0.276 28.447 28.738 -0.025 0.000 0.900 28 Q HN 0.734 nan 8.270 nan 0.000 0.450 29 Q N 0.283 120.078 119.800 -0.010 0.000 2.437 29 Q HA -0.077 4.263 4.340 0.000 0.000 0.210 29 Q C 1.069 177.070 176.000 0.002 0.000 0.972 29 Q CA 1.260 57.060 55.803 -0.005 0.000 0.903 29 Q CB -0.099 28.635 28.738 -0.007 0.000 0.967 29 Q HN 0.338 nan 8.270 nan 0.000 0.486 30 L N -0.697 120.530 121.223 0.007 0.000 3.110 30 L HA 0.649 4.989 4.340 0.000 0.000 0.266 30 L C 1.798 178.681 176.870 0.022 0.000 1.257 30 L CA 0.650 55.499 54.840 0.016 0.000 1.038 30 L CB -0.248 41.826 42.059 0.025 0.000 1.395 30 L HN 0.498 nan 8.230 nan 0.000 0.566 31 S N -0.903 114.806 115.700 0.015 0.000 2.545 31 S HA 0.350 4.820 4.470 0.000 0.000 0.232 31 S C 1.984 176.592 174.600 0.013 0.000 1.070 31 S CA 1.521 59.732 58.200 0.017 0.000 0.923 31 S CB 0.120 63.328 63.200 0.012 0.000 0.806 31 S HN 0.851 nan 8.310 nan 0.000 0.506 32 E N 1.104 121.309 120.200 0.009 0.000 2.015 32 E HA -0.081 4.269 4.350 0.000 0.000 0.191 32 E C 2.184 178.788 176.600 0.007 0.000 0.991 32 E CA 1.900 58.304 56.400 0.007 0.000 0.802 32 E CB -1.773 27.929 29.700 0.004 0.000 0.759 32 E HN 0.480 nan 8.360 nan 0.000 0.447 33 T N 0.402 114.960 114.554 0.006 0.000 2.622 33 T HA -0.099 4.251 4.350 0.000 0.000 0.266 33 T C 1.273 175.977 174.700 0.007 0.000 1.047 33 T CA 1.343 63.446 62.100 0.005 0.000 1.159 33 T CB -0.131 68.739 68.868 0.004 0.000 0.863 33 T HN 0.354 nan 8.240 nan 0.000 0.422 34 N N 0.397 119.104 118.700 0.012 0.000 2.599 34 N HA 0.182 4.922 4.740 0.000 0.000 0.309 34 N C -2.271 173.254 175.510 0.026 0.000 1.743 34 N CA -1.325 51.733 53.050 0.014 0.000 0.918 34 N CB 1.144 39.638 38.487 0.012 0.000 1.339 34 N HN 0.161 nan 8.380 nan 0.000 0.493 35 P HA -0.139 nan 4.420 nan 0.000 0.217 35 P C 1.466 178.791 177.300 0.042 0.000 1.148 35 P CA 1.111 64.230 63.100 0.031 0.000 0.834 35 P CB 0.091 31.804 31.700 0.022 0.000 0.783 36 G N -0.410 108.412 108.800 0.036 0.000 2.476 36 G HA2 -0.368 3.592 3.960 0.000 0.000 0.218 36 G HA3 -0.368 3.592 3.960 0.000 0.000 0.218 36 G C 1.927 176.871 174.900 0.074 0.000 1.164 36 G CA 1.966 47.092 45.100 0.043 0.000 0.768 36 G HN 0.440 nan 8.290 nan 0.000 0.560 37 Q N 0.172 120.015 119.800 0.070 0.000 2.062 37 Q HA 0.393 4.733 4.340 0.000 0.000 0.196 37 Q C 2.912 179.014 176.000 0.169 0.000 0.967 37 Q CA 2.043 57.916 55.803 0.116 0.000 0.832 37 Q CB -1.091 27.683 28.738 0.060 0.000 0.899 37 Q HN 0.890 nan 8.270 nan 0.000 0.442 38 A N 0.998 123.882 122.820 0.107 0.000 1.944 38 A HA -0.260 4.060 4.320 0.000 0.000 0.222 38 A C 2.365 180.008 177.584 0.098 0.000 1.237 38 A CA 2.044 54.134 52.037 0.089 0.000 0.668 38 A CB -0.804 18.228 19.000 0.053 0.000 0.830 38 A HN 0.707 nan 8.150 nan 0.000 0.471 39 I N -2.974 117.656 120.570 0.100 0.000 2.163 39 I HA -0.284 3.886 4.170 0.000 0.000 0.243 39 I C 2.361 178.538 176.117 0.100 0.000 1.085 39 I CA 1.781 63.131 61.300 0.084 0.000 1.347 39 I CB -0.435 37.614 38.000 0.081 0.000 1.044 39 I HN 0.726 nan 8.210 nan 0.000 0.408 40 W N 1.449 122.763 121.300 0.023 0.000 2.308 40 W HA -0.299 4.361 4.660 0.000 0.000 0.301 40 W C 2.247 178.801 176.519 0.059 0.000 1.220 40 W CA 1.475 58.838 57.345 0.030 0.000 1.240 40 W CB -0.326 29.138 29.460 0.008 0.000 1.142 40 W HN 0.085 nan 8.180 nan 0.000 0.521 41 L N 1.502 122.699 121.223 -0.044 0.000 1.971 41 L HA -0.081 4.259 4.340 0.000 0.000 0.215 41 L C 2.700 179.445 176.870 -0.207 0.000 1.072 41 L CA 2.742 57.469 54.840 -0.188 0.000 0.758 41 L CB -1.699 40.383 42.059 0.037 0.000 0.889 41 L HN 0.192 nan 8.230 nan 0.000 0.433 42 G N -1.208 107.534 108.800 -0.097 0.000 2.679 42 G HA2 -0.439 3.521 3.960 0.000 0.000 0.222 42 G HA3 -0.439 3.521 3.960 0.000 0.000 0.222 42 G C 1.565 176.383 174.900 -0.136 0.000 1.164 42 G CA 1.234 46.288 45.100 -0.077 0.000 0.769 42 G HN 0.561 nan 8.290 nan 0.000 0.610 43 E N -0.748 119.315 120.200 -0.227 0.000 2.106 43 E HA -0.085 4.265 4.350 0.000 0.000 0.192 43 E C 2.151 178.586 176.600 -0.275 0.000 0.984 43 E CA 0.664 56.929 56.400 -0.224 0.000 0.806 43 E CB -0.190 29.395 29.700 -0.192 0.000 0.750 43 E HN 0.490 nan 8.360 nan 0.000 0.458 44 F N 0.958 120.539 119.950 -0.616 0.000 2.206 44 F HA -0.103 4.424 4.527 0.000 0.000 0.298 44 F C 2.408 178.057 175.800 -0.252 0.000 1.090 44 F CA 1.711 59.395 58.000 -0.527 0.000 1.323 44 F CB -0.388 38.103 39.000 -0.848 0.000 1.028 44 F HN 0.038 nan 8.300 nan 0.000 0.492 45 S N 0.639 116.310 115.700 -0.049 0.000 2.368 45 S HA -0.132 4.338 4.470 0.000 0.000 0.224 45 S C 2.156 176.752 174.600 -0.007 0.000 1.029 45 S CA 2.123 60.395 58.200 0.120 0.000 0.988 45 S CB -0.959 62.327 63.200 0.143 0.000 0.838 45 S HN 0.431 nan 8.310 nan 0.000 0.462 46 K N 1.423 121.774 120.400 -0.082 0.000 1.980 46 K HA 0.028 4.348 4.320 0.000 0.000 0.208 46 K C 2.113 178.622 176.600 -0.153 0.000 1.043 46 K CA 1.564 57.799 56.287 -0.087 0.000 0.938 46 K CB -1.126 31.327 32.500 -0.079 0.000 0.724 46 K HN 0.612 nan 8.250 nan 0.000 0.438 47 R N -0.122 120.224 120.500 -0.256 0.000 2.191 47 R HA -0.201 4.139 4.340 0.000 0.000 0.248 47 R C 0.379 176.408 176.300 -0.452 0.000 1.127 47 R CA 2.161 58.020 56.100 -0.401 0.000 0.943 47 R CB -0.484 29.470 30.300 -0.577 0.000 0.891 47 R HN 0.689 nan 8.270 nan 0.000 0.439 48 H N -0.220 118.632 119.070 -0.363 0.000 2.567 48 H HA 0.385 4.941 4.556 0.000 0.000 0.345 48 H C -2.102 173.169 175.328 -0.095 0.000 1.169 48 H CA -2.822 53.056 56.048 -0.283 0.000 1.227 48 H CB 1.361 30.809 29.762 -0.523 0.000 1.607 48 H HN 0.253 nan 8.280 nan 0.000 0.534 49 P HA 0.092 nan 4.420 nan 0.000 0.274 49 P C 0.605 177.965 177.300 0.100 0.000 1.256 49 P CA -0.125 63.017 63.100 0.071 0.000 0.795 49 P CB 1.562 33.288 31.700 0.042 0.000 1.038 50 I N -0.832 119.721 120.570 -0.029 0.000 4.323 50 I HA -0.002 4.168 4.170 0.000 0.000 0.328 50 I C 2.427 178.465 176.117 -0.133 0.000 1.310 50 I CA 0.536 61.701 61.300 -0.224 0.000 1.186 50 I CB -0.275 37.500 38.000 -0.375 0.000 1.130 50 I HN 0.231 nan 8.210 nan 0.000 0.411 51 Q N 1.085 120.848 119.800 -0.063 0.000 2.364 51 Q HA 0.033 4.373 4.340 0.000 0.000 0.207 51 Q C 1.278 177.270 176.000 -0.014 0.000 0.970 51 Q CA 1.445 57.223 55.803 -0.042 0.000 0.888 51 Q CB -1.248 27.464 28.738 -0.043 0.000 0.951 51 Q HN 0.722 nan 8.270 nan 0.000 0.469 52 E N 0.599 120.800 120.200 0.002 0.000 2.280 52 E HA 0.491 4.841 4.350 0.000 0.000 0.279 52 E C 1.227 177.858 176.600 0.052 0.000 1.325 52 E CA 0.398 56.812 56.400 0.023 0.000 1.486 52 E CB -0.804 28.910 29.700 0.024 0.000 1.466 52 E HN 0.705 nan 8.360 nan 0.000 0.473 53 S N 1.440 117.164 115.700 0.040 0.000 2.402 53 S HA -0.389 4.081 4.470 0.000 0.000 0.281 53 S C 1.584 176.261 174.600 0.128 0.000 1.097 53 S CA 2.461 60.700 58.200 0.065 0.000 1.368 53 S CB -0.491 62.740 63.200 0.051 0.000 1.255 53 S HN 0.692 nan 8.310 nan 0.000 0.450 54 D N 1.954 122.410 120.400 0.093 0.000 2.116 54 D HA -0.117 4.523 4.640 0.000 0.000 0.193 54 D C 2.567 178.929 176.300 0.103 0.000 0.998 54 D CA 1.793 55.849 54.000 0.093 0.000 0.836 54 D CB -1.211 39.624 40.800 0.058 0.000 0.951 54 D HN 0.623 nan 8.370 nan 0.000 0.449 55 L N 0.583 121.854 121.223 0.081 0.000 2.043 55 L HA -0.242 4.099 4.340 0.000 0.000 0.212 55 L C 2.625 179.545 176.870 0.084 0.000 1.075 55 L CA 2.273 57.142 54.840 0.050 0.000 0.752 55 L CB -2.074 39.993 42.059 0.014 0.000 0.891 55 L HN 0.130 nan 8.230 nan 0.000 0.432 56 Y N -0.306 120.009 120.300 0.025 0.000 2.053 56 Y HA -0.256 4.294 4.550 0.000 0.000 0.277 56 Y C 2.351 178.390 175.900 0.232 0.000 1.159 56 Y CA 2.427 60.601 58.100 0.123 0.000 1.125 56 Y CB -0.224 38.320 38.460 0.141 0.000 0.969 56 Y HN 0.349 nan 8.280 nan 0.000 0.492 57 L N -0.065 121.333 121.223 0.291 0.000 1.961 57 L HA -0.249 4.091 4.340 0.000 0.000 0.210 57 L C 2.409 179.328 176.870 0.082 0.000 1.072 57 L CA 1.962 56.899 54.840 0.163 0.000 0.749 57 L CB -0.758 41.397 42.059 0.161 0.000 0.889 57 L HN 0.187 nan 8.230 nan 0.000 0.432 58 E N 0.187 120.432 120.200 0.075 0.000 2.253 58 E HA -0.194 4.156 4.350 0.000 0.000 0.202 58 E C 1.025 177.652 176.600 0.045 0.000 1.014 58 E CA 0.804 57.230 56.400 0.045 0.000 0.823 58 E CB -0.122 29.597 29.700 0.032 0.000 0.736 58 E HN 0.525 nan 8.360 nan 0.000 0.478 63 E N -0.032 120.172 120.200 0.006 0.000 2.472 63 E HA 0.335 4.685 4.350 0.000 0.000 0.196 63 E C 0.669 177.159 176.600 -0.185 0.000 1.033 63 E CA 0.839 57.227 56.400 -0.019 0.000 0.886 63 E CB 0.146 29.945 29.700 0.164 0.000 0.944 63 E HN 0.287 nan 8.360 nan 0.000 0.492 64 N N -0.534 118.068 118.700 -0.163 0.000 3.304 64 N HA 0.090 4.830 4.740 0.000 0.000 0.187 64 N C -0.055 175.379 175.510 -0.126 0.000 1.482 64 N CA -0.010 52.906 53.050 -0.223 0.000 0.785 64 N CB 0.284 38.547 38.487 -0.373 0.000 1.619 64 N HN 0.141 nan 8.380 nan 0.000 0.624 65 K N 0.256 120.597 120.400 -0.099 0.000 2.148 65 K HA -0.070 4.250 4.320 0.000 0.000 0.204 65 K C 1.354 177.923 176.600 -0.052 0.000 1.050 65 K CA 0.979 57.228 56.287 -0.063 0.000 0.942 65 K CB 0.397 32.867 32.500 -0.050 0.000 0.724 65 K HN 0.467 nan 8.250 nan 0.000 0.446 66 E N 0.755 120.918 120.200 -0.062 0.000 2.051 66 E HA -0.197 4.153 4.350 0.000 0.000 0.192 66 E C 1.880 178.463 176.600 -0.028 0.000 0.991 66 E CA 0.839 57.212 56.400 -0.044 0.000 0.799 66 E CB 0.058 29.726 29.700 -0.053 0.000 0.748 66 E HN 0.083 nan 8.360 nan 0.000 0.449 67 L N 0.286 121.492 121.223 -0.028 0.000 2.201 67 L HA -0.112 4.228 4.340 0.000 0.000 0.212 67 L C 2.133 179.010 176.870 0.012 0.000 1.105 67 L CA 1.006 55.850 54.840 0.006 0.000 0.775 67 L CB -0.215 41.871 42.059 0.045 0.000 0.913 67 L HN 0.030 nan 8.230 nan 0.000 0.440 68 V N -0.414 119.495 119.914 -0.009 0.000 2.255 68 V HA -0.329 3.791 4.120 0.000 0.000 0.247 68 V C 2.477 178.581 176.094 0.016 0.000 1.051 68 V CA 2.189 64.492 62.300 0.005 0.000 1.018 68 V CB -0.481 31.334 31.823 -0.013 0.000 0.641 68 V HN 0.414 nan 8.190 nan 0.000 0.445 69 L N -0.779 120.446 121.223 0.004 0.000 2.131 69 L HA -0.184 4.156 4.340 0.000 0.000 0.210 69 L C 2.664 179.540 176.870 0.010 0.000 1.092 69 L CA 1.562 56.406 54.840 0.007 0.000 0.759 69 L CB -0.567 41.491 42.059 -0.002 0.000 0.903 69 L HN 0.216 nan 8.230 nan 0.000 0.435 70 R N 0.265 120.771 120.500 0.009 0.000 2.075 70 R HA -0.113 4.227 4.340 0.000 0.000 0.232 70 R C 2.336 178.648 176.300 0.019 0.000 1.126 70 R CA 1.316 57.423 56.100 0.011 0.000 0.963 70 R CB -0.221 30.084 30.300 0.010 0.000 0.858 70 R HN 0.242 nan 8.270 nan 0.000 0.435 71 I N 0.924 121.514 120.570 0.033 0.000 2.118 71 I HA -0.368 3.802 4.170 0.000 0.000 0.241 71 I C 2.158 178.296 176.117 0.035 0.000 1.070 71 I CA 1.489 62.816 61.300 0.044 0.000 1.327 71 I CB -0.314 37.738 38.000 0.086 0.000 1.034 71 I HN 0.204 nan 8.210 nan 0.000 0.405 72 L N -0.303 120.943 121.223 0.037 0.000 2.043 72 L HA -0.265 4.075 4.340 0.000 0.000 0.212 72 L C 2.598 179.481 176.870 0.021 0.000 1.075 72 L CA 1.722 56.581 54.840 0.032 0.000 0.752 72 L CB -1.178 40.898 42.059 0.028 0.000 0.891 72 L HN 0.315 nan 8.230 nan 0.000 0.432 73 T N -0.745 113.819 114.554 0.016 0.000 2.737 73 T HA -0.109 4.241 4.350 0.000 0.000 0.265 73 T C 1.826 176.531 174.700 0.008 0.000 1.038 73 T CA 1.143 63.250 62.100 0.011 0.000 1.144 73 T CB -0.017 68.855 68.868 0.007 0.000 0.866 73 T HN 0.057 nan 8.240 nan 0.000 0.434 74 V N 2.478 122.395 119.914 0.006 0.000 3.461 74 V HA 0.005 4.125 4.120 0.000 0.000 0.267 74 V C 2.422 178.514 176.094 -0.004 0.000 1.186 74 V CA 0.876 63.175 62.300 -0.001 0.000 1.154 74 V CB -0.586 31.233 31.823 -0.006 0.000 0.802 74 V HN 0.500 nan 8.190 nan 0.000 0.474 75 R N 0.582 121.084 120.500 0.004 0.000 2.200 75 R HA 0.045 4.385 4.340 0.000 0.000 0.208 75 R C 1.793 178.100 176.300 0.011 0.000 1.033 75 R CA 1.288 57.390 56.100 0.004 0.000 1.000 75 R CB -0.349 29.958 30.300 0.012 0.000 0.906 75 R HN 0.473 nan 8.270 nan 0.000 0.462 76 E N 1.798 122.006 120.200 0.013 0.000 2.230 76 E HA -0.037 4.313 4.350 0.000 0.000 0.192 76 E C 1.474 178.081 176.600 0.012 0.000 0.987 76 E CA 0.855 57.264 56.400 0.014 0.000 0.841 76 E CB -0.551 29.158 29.700 0.015 0.000 0.783 76 E HN 0.422 nan 8.360 nan 0.000 0.481 77 N N 0.582 119.286 118.700 0.007 0.000 2.058 77 N HA -0.060 4.680 4.740 0.000 0.000 0.191 77 N C 1.938 177.453 175.510 0.007 0.000 1.037 77 N CA 1.402 54.456 53.050 0.006 0.000 0.848 77 N CB -0.370 38.118 38.487 0.002 0.000 1.021 77 N HN 0.418 nan 8.380 nan 0.000 0.422 78 L N 0.565 121.791 121.223 0.004 0.000 1.990 78 L HA -0.163 4.177 4.340 0.000 0.000 0.213 78 L C 2.235 179.116 176.870 0.020 0.000 1.072 78 L CA 1.480 56.325 54.840 0.009 0.000 0.755 78 L CB -0.677 41.382 42.059 -0.001 0.000 0.889 78 L HN 0.146 nan 8.230 nan 0.000 0.432 79 A N -0.357 122.476 122.820 0.021 0.000 2.178 79 A HA -0.157 4.163 4.320 0.000 0.000 0.218 79 A C 2.226 179.825 177.584 0.024 0.000 1.157 79 A CA 1.951 54.005 52.037 0.028 0.000 0.689 79 A CB -0.629 18.387 19.000 0.028 0.000 0.787 79 A HN 0.541 nan 8.150 nan 0.000 0.465 80 E N -1.449 118.762 120.200 0.019 0.000 2.290 80 E HA 0.258 4.608 4.350 0.000 0.000 0.197 80 E C 1.870 178.480 176.600 0.016 0.000 0.948 80 E CA 0.599 57.008 56.400 0.017 0.000 0.895 80 E CB -1.033 28.675 29.700 0.013 0.000 0.865 80 E HN 0.631 nan 8.360 nan 0.000 0.486 81 G N -0.328 108.482 108.800 0.016 0.000 3.124 81 G HA2 0.290 4.251 3.960 0.000 0.000 0.212 81 G HA3 0.290 4.251 3.960 0.000 0.000 0.212 81 G C 1.023 175.935 174.900 0.020 0.000 1.181 81 G CA 1.076 46.185 45.100 0.015 0.000 0.803 81 G HN 0.410 nan 8.290 nan 0.000 0.529 82 V N -1.217 118.712 119.914 0.024 0.000 3.154 82 V HA 0.127 4.247 4.120 0.000 0.000 0.221 82 V C 2.045 178.157 176.094 0.030 0.000 1.504 82 V CA -0.021 62.297 62.300 0.030 0.000 1.243 82 V CB -0.017 31.832 31.823 0.042 0.000 1.115 82 V HN 0.159 nan 8.190 nan 0.000 0.481 83 L N 1.700 122.940 121.223 0.029 0.000 2.141 83 L HA 0.016 4.356 4.340 0.000 0.000 0.209 83 L C 2.722 179.605 176.870 0.022 0.000 1.094 83 L CA 2.640 57.497 54.840 0.028 0.000 0.763 83 L CB -0.842 41.234 42.059 0.029 0.000 0.908 83 L HN 0.570 nan 8.230 nan 0.000 0.437 84 E N -1.145 119.067 120.200 0.020 0.000 2.418 84 E HA -0.076 4.274 4.350 0.000 0.000 0.197 84 E C 2.126 178.735 176.600 0.016 0.000 1.026 84 E CA 1.174 57.584 56.400 0.017 0.000 0.862 84 E CB -1.392 28.317 29.700 0.015 0.000 0.799 84 E HN 0.508 nan 8.360 nan 0.000 0.518 85 F N -0.040 119.920 119.950 0.017 0.000 2.743 85 F HA 0.474 5.001 4.527 0.000 0.000 0.297 85 F C 2.244 178.054 175.800 0.016 0.000 1.131 85 F CA 0.675 58.685 58.000 0.016 0.000 1.426 85 F CB -0.327 38.683 39.000 0.017 0.000 1.116 85 F HN 0.286 nan 8.300 nan 0.000 0.583 86 L N -0.280 120.954 121.223 0.018 0.000 2.131 86 L HA -0.053 4.287 4.340 0.000 0.000 0.206 86 L C 0.076 176.952 176.870 0.010 0.000 1.087 86 L CA 1.101 55.951 54.840 0.015 0.000 0.767 86 L CB -1.520 40.549 42.059 0.018 0.000 0.917 86 L HN 0.214 nan 8.230 nan 0.000 0.441 87 P HA -0.097 nan 4.420 nan 0.000 0.216 87 P C 0.783 178.088 177.300 0.009 0.000 1.153 87 P CA 1.471 64.578 63.100 0.011 0.000 0.848 87 P CB -0.130 31.578 31.700 0.014 0.000 0.787 91 L N 0.410 121.632 121.223 -0.003 0.000 2.079 91 L HA -0.096 4.244 4.340 0.000 0.000 0.210 91 L C 2.619 179.486 176.870 -0.004 0.000 1.081 91 L CA 3.638 58.478 54.840 -0.000 0.000 0.752 91 L CB -1.601 40.462 42.059 0.005 0.000 0.896 91 L HN 0.587 nan 8.230 nan 0.000 0.433 92 S N -1.122 114.575 115.700 -0.005 0.000 2.368 92 S HA -0.181 4.289 4.470 0.000 0.000 0.224 92 S C 2.428 177.019 174.600 -0.016 0.000 1.029 92 S CA 2.608 60.803 58.200 -0.009 0.000 0.988 92 S CB -0.437 62.759 63.200 -0.007 0.000 0.838 92 S HN 1.121 nan 8.310 nan 0.000 0.462 93 Q N 1.042 120.832 119.800 -0.016 0.000 2.291 93 Q HA 0.108 4.449 4.340 0.000 0.000 0.206 93 Q C 2.120 178.102 176.000 -0.031 0.000 0.976 93 Q CA 1.521 57.310 55.803 -0.024 0.000 0.875 93 Q CB -0.856 27.871 28.738 -0.019 0.000 0.927 93 Q HN 0.752 nan 8.270 nan 0.000 0.450 94 I N 0.358 120.914 120.570 -0.023 0.000 2.130 94 I HA -0.234 3.936 4.170 0.000 0.000 0.234 94 I C 2.180 178.279 176.117 -0.029 0.000 1.067 94 I CA 1.398 62.686 61.300 -0.021 0.000 1.339 94 I CB -0.818 37.177 38.000 -0.009 0.000 1.073 94 I HN 0.370 nan 8.210 nan 0.000 0.405 95 K N 0.829 121.216 120.400 -0.022 0.000 2.008 95 K HA -0.339 3.981 4.320 0.000 0.000 0.231 95 K C 1.910 178.482 176.600 -0.047 0.000 1.031 95 K CA 2.050 58.322 56.287 -0.026 0.000 0.995 95 K CB -1.229 31.260 32.500 -0.018 0.000 0.747 95 K HN 0.422 nan 8.250 nan 0.000 0.447 96 Q N 0.149 119.918 119.800 -0.052 0.000 2.197 96 Q HA -0.140 4.200 4.340 0.000 0.000 0.207 96 Q C 2.278 178.201 176.000 -0.128 0.000 0.984 96 Q CA 1.876 57.637 55.803 -0.070 0.000 0.869 96 Q CB -0.080 28.625 28.738 -0.055 0.000 0.906 96 Q HN 0.336 nan 8.270 nan 0.000 0.426 97 S N -0.667 114.941 115.700 -0.153 0.000 2.425 97 S HA -0.046 4.424 4.470 0.000 0.000 0.225 97 S C 1.328 175.738 174.600 -0.317 0.000 1.024 97 S CA 0.503 58.517 58.200 -0.310 0.000 0.951 97 S CB 0.024 63.108 63.200 -0.193 0.000 0.796 97 S HN 0.369 nan 8.310 nan 0.000 0.498 98 N N 1.656 120.287 118.700 -0.114 0.000 2.054 98 N HA 0.013 4.753 4.740 0.000 0.000 0.193 98 N C 2.008 177.494 175.510 -0.041 0.000 1.066 98 N CA 1.489 54.519 53.050 -0.033 0.000 0.853 98 N CB -1.473 37.010 38.487 -0.006 0.000 1.048 98 N HN 0.393 nan 8.380 nan 0.000 0.431 99 G N 1.216 109.991 108.800 -0.041 0.000 2.900 99 G HA2 -0.402 3.558 3.960 0.000 0.000 0.255 99 G HA3 -0.402 3.558 3.960 0.000 0.000 0.255 99 G C 1.379 176.249 174.900 -0.050 0.000 1.105 99 G CA 2.067 47.143 45.100 -0.039 0.000 0.735 99 G HN 0.381 nan 8.290 nan 0.000 0.652 100 N N -0.436 118.196 118.700 -0.114 0.000 2.409 100 N HA 0.045 4.785 4.740 0.000 0.000 0.179 100 N C 1.806 177.290 175.510 -0.044 0.000 1.032 100 N CA 0.961 53.944 53.050 -0.112 0.000 0.898 100 N CB -0.183 38.204 38.487 -0.166 0.000 0.971 100 N HN 0.473 nan 8.380 nan 0.000 0.441 101 H N 0.191 119.258 119.070 -0.004 0.000 2.465 101 H HA 0.228 4.784 4.556 0.000 0.000 0.289 101 H C 1.778 177.104 175.328 -0.004 0.000 1.022 101 H CA 0.534 56.579 56.048 -0.005 0.000 1.340 101 H CB 0.182 29.940 29.762 -0.006 0.000 1.437 101 H HN 0.121 nan 8.280 nan 0.000 0.539 102 R N 0.743 121.312 120.500 0.115 0.000 2.097 102 R HA -0.128 4.212 4.340 0.000 0.000 0.236 102 R C 2.442 178.768 176.300 0.043 0.000 1.135 102 R CA 1.845 57.981 56.100 0.059 0.000 0.934 102 R CB -0.090 30.230 30.300 0.034 0.000 0.846 102 R HN 0.256 nan 8.270 nan 0.000 0.431 103 R N -0.369 120.151 120.500 0.034 0.000 2.115 103 R HA -0.009 4.331 4.340 0.000 0.000 0.226 103 R C 2.381 178.699 176.300 0.030 0.000 1.100 103 R CA 1.089 57.203 56.100 0.023 0.000 0.980 103 R CB -0.329 29.979 30.300 0.013 0.000 0.875 103 R HN 0.118 nan 8.270 nan 0.000 0.445 104 S N 0.740 116.469 115.700 0.048 0.000 2.461 104 S HA -0.135 4.335 4.470 0.000 0.000 0.246 104 S C 1.511 176.130 174.600 0.032 0.000 1.007 104 S CA 1.288 59.518 58.200 0.050 0.000 0.976 104 S CB 0.009 63.262 63.200 0.089 0.000 0.763 104 S HN 0.298 nan 8.310 nan 0.000 0.508 105 L N -0.475 120.766 121.223 0.030 0.000 2.614 105 L HA 0.437 4.777 4.340 0.000 0.000 0.185 105 L C 1.738 178.616 176.870 0.013 0.000 1.098 105 L CA 0.819 55.670 54.840 0.019 0.000 0.852 105 L CB -0.979 41.093 42.059 0.021 0.000 1.213 105 L HN 0.190 nan 8.230 nan 0.000 0.491 106 L N 0.714 121.946 121.223 0.015 0.000 2.034 106 L HA -0.242 4.098 4.340 0.000 0.000 0.217 106 L C 2.704 179.579 176.870 0.008 0.000 1.077 106 L CA 1.948 56.795 54.840 0.010 0.000 0.769 106 L CB -0.999 41.067 42.059 0.011 0.000 0.890 106 L HN 0.458 nan 8.230 nan 0.000 0.435 107 E N 0.100 120.306 120.200 0.010 0.000 2.033 107 E HA -0.162 4.188 4.350 0.000 0.000 0.189 107 E C 2.484 179.088 176.600 0.007 0.000 0.979 107 E CA 1.253 57.658 56.400 0.008 0.000 0.802 107 E CB -0.667 29.038 29.700 0.009 0.000 0.763 107 E HN 0.488 nan 8.360 nan 0.000 0.449 108 R N 1.960 122.465 120.500 0.008 0.000 2.222 108 R HA -0.212 4.128 4.340 0.000 0.000 0.235 108 R C 2.276 178.578 176.300 0.003 0.000 1.112 108 R CA 2.569 58.673 56.100 0.006 0.000 0.897 108 R CB -2.350 27.954 30.300 0.006 0.000 0.882 108 R HN 0.273 nan 8.270 nan 0.000 0.429 109 L N 0.000 121.224 121.223 0.002 0.000 2.949 109 L HA 0.000 4.340 4.340 0.000 0.000 0.249 109 L CA 0.000 54.841 54.840 0.001 0.000 0.813 109 L CB 0.000 42.059 42.059 0.001 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502