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 2jel_1_P DATA FIRST_RESID 1 DATA SEQUENCE MFQQEVTITA PNGLHTRPAA QFVKEAKGFT SEITVTSNGK SASAKSLFKL DATA SEQUENCE QTLGLTQGTV VTISAEGEDE QKAVEHLVKL MAELE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.379 176.300 0.132 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 F N 4.697 124.636 119.950 -0.019 0.000 2.556 2 F HA 0.706 5.233 4.527 0.000 0.000 0.314 2 F C -0.992 174.795 175.800 -0.021 0.000 1.106 2 F CA -0.034 57.954 58.000 -0.021 0.000 0.911 2 F CB 1.629 40.612 39.000 -0.030 0.000 1.190 2 F HN 0.615 nan 8.300 nan 0.000 0.448 3 Q N 4.647 124.162 119.800 -0.474 0.000 2.416 3 Q HA 0.567 4.907 4.340 0.000 0.000 0.281 3 Q C -2.070 173.721 176.000 -0.349 0.000 1.067 3 Q CA -1.106 54.550 55.803 -0.245 0.000 0.809 3 Q CB 3.047 31.695 28.738 -0.151 0.000 1.418 3 Q HN 0.765 nan 8.270 nan 0.000 0.411 4 Q N 0.722 120.452 119.800 -0.117 0.000 2.320 4 Q HA 0.290 4.631 4.340 0.000 0.000 0.272 4 Q C -1.467 174.522 176.000 -0.018 0.000 1.023 4 Q CA -0.412 55.350 55.803 -0.070 0.000 0.855 4 Q CB 2.640 31.408 28.738 0.050 0.000 1.367 4 Q HN 0.725 nan 8.270 nan 0.000 0.406 5 E N 1.050 121.235 120.200 -0.025 0.000 2.319 5 E HA 0.543 4.893 4.350 0.000 0.000 0.268 5 E C -1.355 175.249 176.600 0.006 0.000 1.050 5 E CA -0.464 55.928 56.400 -0.012 0.000 0.878 5 E CB 2.195 31.882 29.700 -0.023 0.000 1.066 5 E HN 0.349 nan 8.360 nan 0.000 0.406 6 V N 1.657 121.575 119.914 0.007 0.000 3.147 6 V HA 0.309 4.429 4.120 0.000 0.000 0.299 6 V C -1.356 174.737 176.094 -0.001 0.000 1.302 6 V CA -0.400 61.908 62.300 0.013 0.000 1.015 6 V CB 2.701 34.547 31.823 0.037 0.000 1.086 6 V HN 0.698 nan 8.190 nan 0.000 0.437 7 T N 6.289 120.842 114.554 -0.002 0.000 2.823 7 T HA 0.599 4.949 4.350 0.000 0.000 0.279 7 T C -0.421 174.271 174.700 -0.014 0.000 0.998 7 T CA -0.192 61.901 62.100 -0.013 0.000 0.994 7 T CB 1.185 70.047 68.868 -0.011 0.000 0.960 7 T HN 0.479 nan 8.240 nan 0.000 0.448 8 I N 3.899 124.451 120.570 -0.029 0.000 2.494 8 I HA 0.103 4.273 4.170 0.000 0.000 0.289 8 I C 1.406 177.509 176.117 -0.023 0.000 1.106 8 I CA 0.203 61.482 61.300 -0.035 0.000 1.369 8 I CB 0.271 38.232 38.000 -0.065 0.000 1.410 8 I HN 0.679 nan 8.210 nan 0.000 0.523 9 T N 3.800 118.349 114.554 -0.010 0.000 3.465 9 T HA 0.789 5.139 4.350 0.000 0.000 0.323 9 T C -0.033 174.666 174.700 -0.000 0.000 1.774 9 T CA -0.695 61.403 62.100 -0.003 0.000 1.348 9 T CB -0.066 68.805 68.868 0.005 0.000 1.147 9 T HN 0.585 nan 8.240 nan 0.000 0.778 10 A N 3.157 125.972 122.820 -0.009 0.000 2.401 10 A HA 0.828 5.149 4.320 0.000 0.000 0.310 10 A C -1.543 176.042 177.584 0.002 0.000 1.075 10 A CA -1.963 50.073 52.037 -0.002 0.000 0.746 10 A CB 1.550 20.539 19.000 -0.018 0.000 1.277 10 A HN 0.329 nan 8.150 nan 0.000 0.425 11 P HA -0.094 nan 4.420 nan 0.000 0.219 11 P C 0.073 177.393 177.300 0.033 0.000 1.150 11 P CA 1.604 64.720 63.100 0.025 0.000 0.814 11 P CB -0.027 31.694 31.700 0.034 0.000 0.787 12 N N -1.193 117.539 118.700 0.053 0.000 2.628 12 N HA 0.416 5.156 4.740 0.000 0.000 0.299 12 N C 0.188 175.657 175.510 -0.069 0.000 1.834 12 N CA -0.048 53.048 53.050 0.077 0.000 0.871 12 N CB 0.371 38.982 38.487 0.205 0.000 1.377 12 N HN 0.159 nan 8.380 nan 0.000 0.493 13 G N 0.503 109.216 108.800 -0.145 0.000 2.846 13 G HA2 -0.204 3.756 3.960 0.000 0.000 0.660 13 G HA3 -0.204 3.756 3.960 0.000 0.000 0.660 13 G C -0.725 173.945 174.900 -0.384 0.000 1.464 13 G CA -0.456 44.477 45.100 -0.278 0.000 0.891 13 G HN 0.609 nan 8.290 nan 0.000 0.552 14 L N 2.468 123.510 121.223 -0.302 0.000 2.363 14 L HA 0.458 4.798 4.340 0.000 0.000 0.286 14 L C 1.106 177.825 176.870 -0.251 0.000 1.106 14 L CA -0.538 54.172 54.840 -0.216 0.000 0.859 14 L CB -0.237 41.715 42.059 -0.179 0.000 1.223 14 L HN 0.670 nan 8.230 nan 0.000 0.446 15 H N 2.427 121.487 119.070 -0.016 0.000 2.408 15 H HA 0.198 4.754 4.556 0.000 0.000 0.345 15 H C 1.052 176.381 175.328 0.002 0.000 1.547 15 H CA 0.177 56.221 56.048 -0.007 0.000 1.447 15 H CB 0.572 30.334 29.762 0.001 0.000 1.686 15 H HN 0.578 nan 8.280 nan 0.000 0.625 16 T N 0.517 115.170 114.554 0.165 0.000 2.699 16 T HA -0.171 4.179 4.350 0.000 0.000 0.268 16 T C 2.076 176.830 174.700 0.090 0.000 1.036 16 T CA 1.220 63.379 62.100 0.098 0.000 1.147 16 T CB 0.087 69.004 68.868 0.082 0.000 0.862 16 T HN 0.378 nan 8.240 nan 0.000 0.446 17 R N 1.350 121.907 120.500 0.095 0.000 2.070 17 R HA -0.076 4.264 4.340 0.000 0.000 0.232 17 R C -0.568 175.785 176.300 0.088 0.000 1.138 17 R CA 1.808 57.955 56.100 0.078 0.000 0.936 17 R CB -1.499 28.840 30.300 0.064 0.000 0.839 17 R HN 0.334 nan 8.270 nan 0.000 0.429 18 P HA -0.025 nan 4.420 nan 0.000 0.219 18 P C 1.082 178.455 177.300 0.122 0.000 1.150 18 P CA 1.568 64.729 63.100 0.102 0.000 0.814 18 P CB -0.186 31.566 31.700 0.086 0.000 0.787 19 A N 0.952 123.823 122.820 0.085 0.000 1.908 19 A HA -0.084 4.237 4.320 0.000 0.000 0.218 19 A C 2.516 180.192 177.584 0.153 0.000 1.181 19 A CA 2.228 54.310 52.037 0.076 0.000 0.627 19 A CB -1.539 17.471 19.000 0.016 0.000 0.818 19 A HN 0.243 nan 8.150 nan 0.000 0.445 20 A N -1.315 121.578 122.820 0.122 0.000 1.969 20 A HA -0.138 4.183 4.320 0.000 0.000 0.218 20 A C 2.116 179.775 177.584 0.124 0.000 1.169 20 A CA 1.964 54.070 52.037 0.115 0.000 0.635 20 A CB -0.406 18.644 19.000 0.085 0.000 0.810 20 A HN 0.519 nan 8.150 nan 0.000 0.445 21 Q N -1.294 118.585 119.800 0.132 0.000 2.119 21 Q HA -0.084 4.256 4.340 0.000 0.000 0.201 21 Q C 1.646 177.736 176.000 0.149 0.000 0.972 21 Q CA 1.691 57.565 55.803 0.118 0.000 0.847 21 Q CB -0.496 28.309 28.738 0.112 0.000 0.903 21 Q HN 0.635 nan 8.270 nan 0.000 0.433 22 F N -0.652 119.329 119.950 0.051 0.000 2.051 22 F HA -0.210 4.317 4.527 0.000 0.000 0.296 22 F C 1.905 177.745 175.800 0.066 0.000 1.122 22 F CA 1.542 59.578 58.000 0.060 0.000 1.201 22 F CB -0.445 38.583 39.000 0.047 0.000 0.978 22 F HN -0.077 nan 8.300 nan 0.000 0.472 23 V N 0.907 121.015 119.914 0.323 0.000 2.332 23 V HA -0.333 3.787 4.120 0.000 0.000 0.248 23 V C 2.586 178.725 176.094 0.074 0.000 1.055 23 V CA 2.144 64.564 62.300 0.199 0.000 1.038 23 V CB -0.799 31.132 31.823 0.181 0.000 0.651 23 V HN 0.284 nan 8.190 nan 0.000 0.450 24 K N 0.046 120.482 120.400 0.060 0.000 2.057 24 K HA -0.221 4.100 4.320 0.000 0.000 0.207 24 K C 2.152 178.734 176.600 -0.030 0.000 1.049 24 K CA 1.803 58.100 56.287 0.017 0.000 0.931 24 K CB -0.119 32.396 32.500 0.025 0.000 0.714 24 K HN 0.455 nan 8.250 nan 0.000 0.440 25 E N 0.114 120.287 120.200 -0.046 0.000 2.072 25 E HA -0.026 4.324 4.350 0.000 0.000 0.191 25 E C 1.723 178.294 176.600 -0.048 0.000 0.985 25 E CA 1.294 57.650 56.400 -0.073 0.000 0.801 25 E CB -0.217 29.438 29.700 -0.076 0.000 0.750 25 E HN 0.338 nan 8.360 nan 0.000 0.452 26 A N 0.889 123.665 122.820 -0.073 0.000 1.902 26 A HA -0.226 4.094 4.320 0.000 0.000 0.217 26 A C 1.898 179.540 177.584 0.097 0.000 1.181 26 A CA 1.716 53.778 52.037 0.042 0.000 0.623 26 A CB -0.425 18.552 19.000 -0.038 0.000 0.818 26 A HN 0.147 nan 8.150 nan 0.000 0.443 27 K N -0.551 119.855 120.400 0.010 0.000 2.360 27 K HA -0.092 4.229 4.320 0.000 0.000 0.201 27 K C 1.610 178.150 176.600 -0.100 0.000 1.046 27 K CA 0.724 57.003 56.287 -0.014 0.000 0.940 27 K CB -0.345 32.146 32.500 -0.014 0.000 0.748 27 K HN 0.480 nan 8.250 nan 0.000 0.465 28 G N 0.543 109.195 108.800 -0.247 0.000 2.956 28 G HA2 -0.021 3.939 3.960 0.000 0.000 0.207 28 G HA3 -0.021 3.939 3.960 0.000 0.000 0.207 28 G C -0.115 174.321 174.900 -0.773 0.000 1.162 28 G CA 0.032 44.822 45.100 -0.517 0.000 0.796 28 G HN 0.015 nan 8.290 nan 0.000 0.527 29 F N -0.756 119.138 119.950 -0.093 0.000 2.551 29 F HA 0.342 4.870 4.527 0.000 0.000 0.316 29 F C 1.474 177.241 175.800 -0.055 0.000 1.089 29 F CA -0.817 57.129 58.000 -0.089 0.000 0.915 29 F CB 1.819 40.756 39.000 -0.104 0.000 1.186 29 F HN -0.016 nan 8.300 nan 0.000 0.456 30 T N -2.732 111.901 114.554 0.132 0.000 3.023 30 T HA 0.008 4.358 4.350 0.000 0.000 0.266 30 T C 0.903 175.646 174.700 0.072 0.000 1.093 30 T CA 0.323 62.465 62.100 0.070 0.000 1.129 30 T CB -0.255 68.638 68.868 0.041 0.000 0.899 30 T HN 0.344 nan 8.240 nan 0.000 0.491 31 S N 1.618 117.371 115.700 0.089 0.000 2.580 31 S HA 0.170 4.640 4.470 0.000 0.000 0.266 31 S C 0.083 174.716 174.600 0.055 0.000 1.354 31 S CA -0.481 57.752 58.200 0.054 0.000 1.008 31 S CB 0.651 63.866 63.200 0.025 0.000 0.898 31 S HN 0.561 nan 8.310 nan 0.000 0.555 32 E N 1.076 121.301 120.200 0.042 0.000 2.046 32 E HA 0.329 4.679 4.350 0.000 0.000 0.279 32 E C -0.922 175.705 176.600 0.044 0.000 0.989 32 E CA -0.142 56.285 56.400 0.044 0.000 0.798 32 E CB 0.242 29.964 29.700 0.037 0.000 1.086 32 E HN 0.380 nan 8.360 nan 0.000 0.399 33 I N 3.231 123.833 120.570 0.053 0.000 2.392 33 I HA 0.352 4.522 4.170 0.000 0.000 0.295 33 I C 0.009 176.169 176.117 0.072 0.000 0.985 33 I CA -0.532 60.803 61.300 0.057 0.000 1.221 33 I CB 1.957 39.992 38.000 0.058 0.000 1.366 33 I HN 0.368 nan 8.210 nan 0.000 0.467 34 T N 4.572 119.168 114.554 0.070 0.000 2.900 34 T HA 0.559 4.910 4.350 0.000 0.000 0.295 34 T C -0.666 174.077 174.700 0.072 0.000 1.044 34 T CA -0.552 61.586 62.100 0.064 0.000 0.995 34 T CB 2.439 71.330 68.868 0.038 0.000 1.072 34 T HN 0.206 nan 8.240 nan 0.000 0.473 35 V N 2.447 122.394 119.914 0.055 0.000 2.444 35 V HA 0.571 4.691 4.120 0.000 0.000 0.294 35 V C -0.187 175.903 176.094 -0.007 0.000 1.022 35 V CA -0.651 61.668 62.300 0.032 0.000 0.850 35 V CB 1.908 33.736 31.823 0.008 0.000 0.992 35 V HN 1.027 nan 8.190 nan 0.000 0.426 36 T N 3.265 117.811 114.554 -0.013 0.000 2.807 36 T HA 0.589 4.939 4.350 0.000 0.000 0.279 36 T C -0.400 174.278 174.700 -0.036 0.000 0.993 36 T CA -0.452 61.633 62.100 -0.025 0.000 0.970 36 T CB 1.542 70.399 68.868 -0.019 0.000 0.950 36 T HN 0.629 nan 8.240 nan 0.000 0.441 37 S N 2.555 118.229 115.700 -0.043 0.000 2.619 37 S HA 0.399 4.870 4.470 0.000 0.000 0.280 37 S C -0.129 174.446 174.600 -0.042 0.000 1.150 37 S CA -0.714 57.457 58.200 -0.048 0.000 0.978 37 S CB 0.195 63.356 63.200 -0.065 0.000 1.041 37 S HN 0.795 nan 8.310 nan 0.000 0.485 38 N N 3.032 121.710 118.700 -0.037 0.000 2.710 38 N HA -0.232 4.509 4.740 0.000 0.000 0.249 38 N C 0.909 176.402 175.510 -0.029 0.000 1.059 38 N CA 1.708 54.739 53.050 -0.032 0.000 0.720 38 N CB -1.135 37.332 38.487 -0.033 0.000 0.983 38 N HN 1.275 nan 8.380 nan 0.000 0.544 39 G N -1.502 107.281 108.800 -0.028 0.000 2.527 39 G HA2 -0.367 3.594 3.960 0.000 0.000 0.218 39 G HA3 -0.367 3.594 3.960 0.000 0.000 0.218 39 G C 0.119 175.004 174.900 -0.025 0.000 1.177 39 G CA 0.307 45.393 45.100 -0.024 0.000 0.695 39 G HN 0.450 nan 8.290 nan 0.000 0.517 40 K N 1.485 121.867 120.400 -0.031 0.000 2.355 40 K HA 0.541 4.861 4.320 0.000 0.000 0.270 40 K C -0.157 176.422 176.600 -0.035 0.000 1.003 40 K CA 0.558 56.824 56.287 -0.034 0.000 0.957 40 K CB 0.912 33.385 32.500 -0.044 0.000 0.939 40 K HN 0.289 nan 8.250 nan 0.000 0.482 41 S N 0.329 116.010 115.700 -0.031 0.000 2.599 41 S HA 0.792 5.262 4.470 0.000 0.000 0.294 41 S C -1.267 173.315 174.600 -0.029 0.000 1.094 41 S CA -0.918 57.267 58.200 -0.025 0.000 0.931 41 S CB 2.041 65.234 63.200 -0.011 0.000 1.093 41 S HN 0.708 nan 8.310 nan 0.000 0.488 42 A N 0.945 123.753 122.820 -0.021 0.000 2.594 42 A HA 0.765 5.085 4.320 0.000 0.000 0.295 42 A C -0.429 177.165 177.584 0.017 0.000 1.071 42 A CA -0.648 51.376 52.037 -0.021 0.000 0.685 42 A CB 1.379 20.342 19.000 -0.060 0.000 1.285 42 A HN 0.675 nan 8.150 nan 0.000 0.405 43 S N 0.704 116.424 115.700 0.033 0.000 2.533 43 S HA 0.378 4.848 4.470 0.000 0.000 0.282 43 S C 1.411 176.070 174.600 0.098 0.000 1.304 43 S CA 0.227 58.465 58.200 0.064 0.000 1.063 43 S CB 0.634 63.874 63.200 0.068 0.000 0.881 43 S HN 1.856 nan 8.310 nan 0.000 0.493 44 A N 5.205 128.109 122.820 0.139 0.000 2.067 44 A HA 0.026 4.347 4.320 0.000 0.000 0.219 44 A C 1.640 179.352 177.584 0.214 0.000 1.158 44 A CA 1.017 53.201 52.037 0.246 0.000 0.661 44 A CB -0.225 18.936 19.000 0.268 0.000 0.801 44 A HN 0.886 nan 8.150 nan 0.000 0.452 45 K N -0.002 120.480 120.400 0.137 0.000 2.520 45 K HA 0.171 4.491 4.320 0.000 0.000 0.205 45 K C -0.079 176.587 176.600 0.109 0.000 1.035 45 K CA 0.235 56.589 56.287 0.112 0.000 1.188 45 K CB 0.143 32.692 32.500 0.083 0.000 0.894 45 K HN 0.222 nan 8.250 nan 0.000 0.497 46 S N 1.058 116.831 115.700 0.122 0.000 2.721 46 S HA 0.148 4.618 4.470 0.000 0.000 0.264 46 S C 0.377 175.049 174.600 0.120 0.000 1.161 46 S CA -0.684 57.592 58.200 0.126 0.000 1.113 46 S CB 0.683 63.962 63.200 0.131 0.000 1.079 46 S HN 0.238 nan 8.310 nan 0.000 0.479 47 L N 5.854 127.156 121.223 0.132 0.000 2.013 47 L HA 0.065 4.405 4.340 0.000 0.000 0.212 47 L C 1.794 178.726 176.870 0.104 0.000 1.073 47 L CA 2.381 57.289 54.840 0.114 0.000 0.753 47 L CB -0.981 41.150 42.059 0.120 0.000 0.890 47 L HN 0.831 nan 8.230 nan 0.000 0.432 48 F N 0.577 120.545 119.950 0.031 0.000 2.043 48 F HA -0.260 4.267 4.527 0.000 0.000 0.297 48 F C 2.259 178.069 175.800 0.016 0.000 1.121 48 F CA 2.037 60.050 58.000 0.021 0.000 1.199 48 F CB -0.534 38.478 39.000 0.020 0.000 0.968 48 F HN 0.016 nan 8.300 nan 0.000 0.478 49 K N 0.722 120.901 120.400 -0.368 0.000 2.057 49 K HA -0.145 4.175 4.320 0.000 0.000 0.207 49 K C 2.424 178.866 176.600 -0.264 0.000 1.049 49 K CA 1.400 57.428 56.287 -0.433 0.000 0.931 49 K CB -1.190 31.234 32.500 -0.127 0.000 0.714 49 K HN 0.423 nan 8.250 nan 0.000 0.440 50 L N 1.414 122.558 121.223 -0.132 0.000 2.042 50 L HA -0.239 4.101 4.340 0.000 0.000 0.210 50 L C 2.333 179.118 176.870 -0.143 0.000 1.076 50 L CA 1.437 56.213 54.840 -0.108 0.000 0.749 50 L CB -0.165 41.864 42.059 -0.051 0.000 0.893 50 L HN 0.300 nan 8.230 nan 0.000 0.432 51 Q N -1.262 118.455 119.800 -0.139 0.000 2.437 51 Q HA -0.141 4.199 4.340 0.000 0.000 0.210 51 Q C 1.613 177.523 176.000 -0.150 0.000 0.972 51 Q CA 1.553 57.284 55.803 -0.119 0.000 0.903 51 Q CB -0.030 28.674 28.738 -0.056 0.000 0.967 51 Q HN 0.610 nan 8.270 nan 0.000 0.486 52 T N -2.768 111.649 114.554 -0.228 0.000 3.194 52 T HA 0.141 4.491 4.350 0.000 0.000 0.251 52 T C 1.450 176.065 174.700 -0.142 0.000 1.132 52 T CA 0.033 62.010 62.100 -0.206 0.000 1.028 52 T CB 0.008 68.693 68.868 -0.304 0.000 0.976 52 T HN 0.147 nan 8.240 nan 0.000 0.535 53 L N -0.146 120.998 121.223 -0.132 0.000 2.298 53 L HA 0.387 4.728 4.340 0.000 0.000 0.209 53 L C 2.431 179.245 176.870 -0.093 0.000 1.084 53 L CA 0.854 55.630 54.840 -0.108 0.000 0.816 53 L CB -0.432 41.558 42.059 -0.114 0.000 0.967 53 L HN 0.600 nan 8.230 nan 0.000 0.460 54 G N -0.440 108.302 108.800 -0.097 0.000 2.475 54 G HA2 -0.259 3.701 3.960 0.000 0.000 0.209 54 G HA3 -0.259 3.701 3.960 0.000 0.000 0.209 54 G C 0.345 175.183 174.900 -0.104 0.000 1.127 54 G CA -0.132 44.917 45.100 -0.086 0.000 0.681 54 G HN 0.009 nan 8.290 nan 0.000 0.517 55 L N 2.354 123.508 121.223 -0.114 0.000 4.105 55 L HA -0.181 4.159 4.340 0.000 0.000 0.484 55 L C 1.836 178.627 176.870 -0.133 0.000 1.129 55 L CA 1.963 56.725 54.840 -0.131 0.000 0.657 55 L CB -3.230 38.727 42.059 -0.169 0.000 1.409 55 L HN 1.111 nan 8.230 nan 0.000 0.770 56 T N -2.902 111.591 114.554 -0.102 0.000 4.326 56 T HA 0.220 4.571 4.350 0.000 0.000 0.368 56 T C 0.538 175.189 174.700 -0.081 0.000 1.189 56 T CA -0.208 61.837 62.100 -0.093 0.000 0.907 56 T CB 1.088 69.918 68.868 -0.063 0.000 1.887 56 T HN 0.398 nan 8.240 nan 0.000 0.509 57 Q N 0.337 120.104 119.800 -0.056 0.000 2.266 57 Q HA 0.446 4.786 4.340 0.000 0.000 0.261 57 Q C 0.867 176.847 176.000 -0.035 0.000 0.985 57 Q CA 0.293 56.071 55.803 -0.043 0.000 0.873 57 Q CB 1.255 29.976 28.738 -0.029 0.000 1.306 57 Q HN 1.174 nan 8.270 nan 0.000 0.447 58 G N 2.436 111.218 108.800 -0.029 0.000 2.203 58 G HA2 -0.246 3.715 3.960 0.000 0.000 0.263 58 G HA3 -0.246 3.715 3.960 0.000 0.000 0.263 58 G C -0.039 174.844 174.900 -0.029 0.000 1.012 58 G CA 0.831 45.916 45.100 -0.024 0.000 0.749 58 G HN 0.550 nan 8.290 nan 0.000 0.512 59 T N 0.178 114.709 114.554 -0.038 0.000 2.856 59 T HA 0.524 4.874 4.350 0.000 0.000 0.292 59 T C 0.549 175.226 174.700 -0.039 0.000 0.980 59 T CA 0.137 62.212 62.100 -0.043 0.000 1.091 59 T CB 2.179 71.012 68.868 -0.059 0.000 0.936 59 T HN 1.218 nan 8.240 nan 0.000 0.503 60 V N 1.760 121.653 119.914 -0.035 0.000 2.370 60 V HA 0.814 4.934 4.120 0.000 0.000 0.283 60 V C -0.013 176.060 176.094 -0.034 0.000 1.023 60 V CA -1.040 61.242 62.300 -0.030 0.000 0.857 60 V CB 0.601 32.410 31.823 -0.024 0.000 0.985 60 V HN 0.748 nan 8.190 nan 0.000 0.443 61 V N 1.557 121.451 119.914 -0.033 0.000 2.680 61 V HA 0.751 4.871 4.120 0.000 0.000 0.309 61 V C 0.050 176.135 176.094 -0.014 0.000 1.052 61 V CA -0.343 61.937 62.300 -0.034 0.000 0.908 61 V CB 1.707 33.496 31.823 -0.057 0.000 1.001 61 V HN 0.845 nan 8.190 nan 0.000 0.431 62 T N 6.605 121.151 114.554 -0.013 0.000 2.753 62 T HA 0.555 4.905 4.350 0.000 0.000 0.297 62 T C -0.092 174.619 174.700 0.018 0.000 0.981 62 T CA -0.158 61.938 62.100 -0.006 0.000 0.956 62 T CB 0.378 69.233 68.868 -0.023 0.000 0.936 62 T HN 0.561 nan 8.240 nan 0.000 0.463 63 I N 4.398 124.995 120.570 0.046 0.000 2.325 63 I HA 0.338 4.508 4.170 0.000 0.000 0.291 63 I C 0.796 176.949 176.117 0.061 0.000 1.019 63 I CA -0.375 60.976 61.300 0.086 0.000 1.302 63 I CB 0.519 38.601 38.000 0.137 0.000 1.401 63 I HN 0.659 nan 8.210 nan 0.000 0.485 64 S N 4.966 120.699 115.700 0.055 0.000 2.542 64 S HA 0.949 5.419 4.470 0.000 0.000 0.293 64 S C -0.654 173.979 174.600 0.054 0.000 1.089 64 S CA -0.719 57.508 58.200 0.045 0.000 0.961 64 S CB 2.685 65.894 63.200 0.015 0.000 1.062 64 S HN 0.804 nan 8.310 nan 0.000 0.483 65 A N 1.128 123.989 122.820 0.067 0.000 2.498 65 A HA 0.855 5.176 4.320 0.000 0.000 0.298 65 A C -0.985 176.632 177.584 0.055 0.000 1.075 65 A CA -0.685 51.379 52.037 0.045 0.000 0.714 65 A CB 1.745 20.747 19.000 0.004 0.000 1.299 65 A HN 0.938 nan 8.150 nan 0.000 0.407 66 E N 0.746 120.969 120.200 0.038 0.000 2.281 66 E HA 0.549 4.900 4.350 0.000 0.000 0.266 66 E C -0.283 176.335 176.600 0.030 0.000 0.893 66 E CA 0.002 56.425 56.400 0.038 0.000 0.798 66 E CB 1.566 31.285 29.700 0.033 0.000 1.245 66 E HN 1.682 nan 8.360 nan 0.000 0.410 67 G N 2.894 111.709 108.800 0.026 0.000 2.341 67 G HA2 -0.080 3.880 3.960 0.000 0.000 0.293 67 G HA3 -0.080 3.880 3.960 0.000 0.000 0.293 67 G C 0.203 175.112 174.900 0.014 0.000 1.298 67 G CA -0.534 44.579 45.100 0.022 0.000 0.868 67 G HN 0.397 nan 8.290 nan 0.000 0.540 68 E N 0.056 120.265 120.200 0.015 0.000 2.097 68 E HA -0.144 4.207 4.350 0.000 0.000 0.196 68 E C 1.206 177.806 176.600 -0.000 0.000 1.000 68 E CA 1.929 58.335 56.400 0.009 0.000 0.804 68 E CB -0.073 29.635 29.700 0.013 0.000 0.740 68 E HN 0.624 nan 8.360 nan 0.000 0.454 69 D N 0.172 120.578 120.400 0.009 0.000 2.738 69 D HA -0.023 4.618 4.640 0.000 0.000 0.246 69 D C 1.049 177.294 176.300 -0.092 0.000 1.270 69 D CA -0.046 53.948 54.000 -0.009 0.000 0.833 69 D CB -0.369 40.483 40.800 0.087 0.000 1.040 69 D HN 0.331 nan 8.370 nan 0.000 0.487 70 E N 0.257 120.409 120.200 -0.081 0.000 2.110 70 E HA -0.276 4.074 4.350 0.000 0.000 0.193 70 E C 1.448 177.930 176.600 -0.196 0.000 0.988 70 E CA 0.785 57.129 56.400 -0.094 0.000 0.804 70 E CB -0.255 29.450 29.700 0.007 0.000 0.745 70 E HN 0.318 nan 8.360 nan 0.000 0.458 71 Q N 1.071 120.689 119.800 -0.303 0.000 1.990 71 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 71 Q C 2.284 178.053 176.000 -0.385 0.000 0.980 71 Q CA 1.587 57.041 55.803 -0.581 0.000 0.832 71 Q CB -0.182 28.233 28.738 -0.539 0.000 0.897 71 Q HN 0.221 nan 8.270 nan 0.000 0.427 72 K N 0.507 120.763 120.400 -0.241 0.000 2.020 72 K HA -0.216 4.104 4.320 0.000 0.000 0.212 72 K C 2.091 178.510 176.600 -0.301 0.000 1.050 72 K CA 1.289 57.509 56.287 -0.112 0.000 0.929 72 K CB -0.212 32.271 32.500 -0.028 0.000 0.714 72 K HN 0.184 nan 8.250 nan 0.000 0.443 73 A N 0.662 123.034 122.820 -0.747 0.000 1.859 73 A HA -0.185 4.135 4.320 0.000 0.000 0.217 73 A C 2.284 179.492 177.584 -0.626 0.000 1.198 73 A CA 2.181 53.369 52.037 -1.414 0.000 0.629 73 A CB -0.990 17.408 19.000 -1.004 0.000 0.830 73 A HN 0.201 nan 8.150 nan 0.000 0.446 74 V N 0.231 119.972 119.914 -0.289 0.000 2.392 74 V HA -0.260 3.860 4.120 0.000 0.000 0.249 74 V C 2.616 178.700 176.094 -0.016 0.000 1.059 74 V CA 2.528 64.793 62.300 -0.058 0.000 1.051 74 V CB -0.842 31.083 31.823 0.171 0.000 0.658 74 V HN 0.793 nan 8.190 nan 0.000 0.455 75 E N -0.117 120.054 120.200 -0.050 0.000 2.077 75 E HA -0.229 4.121 4.350 0.000 0.000 0.193 75 E C 2.128 178.710 176.600 -0.030 0.000 0.989 75 E CA 1.768 58.152 56.400 -0.026 0.000 0.800 75 E CB -0.350 29.310 29.700 -0.067 0.000 0.746 75 E HN 0.720 nan 8.360 nan 0.000 0.452 76 H N -0.567 118.437 119.070 -0.110 0.000 2.299 76 H HA -0.084 4.472 4.556 0.000 0.000 0.302 76 H C 1.802 177.108 175.328 -0.037 0.000 1.078 76 H CA 1.407 57.435 56.048 -0.032 0.000 1.323 76 H CB 0.065 29.873 29.762 0.077 0.000 1.381 76 H HN 0.199 nan 8.280 nan 0.000 0.498 77 L N 0.584 121.819 121.223 0.020 0.000 2.131 77 L HA -0.119 4.221 4.340 0.000 0.000 0.210 77 L C 2.629 179.573 176.870 0.124 0.000 1.092 77 L CA 0.849 55.661 54.840 -0.047 0.000 0.759 77 L CB -1.106 40.845 42.059 -0.181 0.000 0.903 77 L HN 0.097 nan 8.230 nan 0.000 0.435 78 V N -0.276 119.694 119.914 0.094 0.000 2.358 78 V HA -0.251 3.870 4.120 0.000 0.000 0.246 78 V C 2.553 178.695 176.094 0.079 0.000 1.047 78 V CA 1.370 63.731 62.300 0.101 0.000 1.035 78 V CB -0.365 31.504 31.823 0.077 0.000 0.658 78 V HN 0.433 nan 8.190 nan 0.000 0.452 79 K N -0.513 119.912 120.400 0.042 0.000 2.026 79 K HA -0.202 4.118 4.320 0.000 0.000 0.208 79 K C 2.129 178.765 176.600 0.059 0.000 1.048 79 K CA 1.502 57.804 56.287 0.024 0.000 0.929 79 K CB -0.467 32.017 32.500 -0.027 0.000 0.713 79 K HN 0.235 nan 8.250 nan 0.000 0.439 80 L N 1.344 122.619 121.223 0.087 0.000 1.971 80 L HA -0.202 4.138 4.340 0.000 0.000 0.215 80 L C 2.241 179.212 176.870 0.167 0.000 1.072 80 L CA 1.709 56.626 54.840 0.129 0.000 0.758 80 L CB -0.399 41.746 42.059 0.144 0.000 0.889 80 L HN 0.220 nan 8.230 nan 0.000 0.433 81 M N -1.259 118.475 119.600 0.224 0.000 2.419 81 M HA -0.191 4.290 4.480 0.000 0.000 0.260 81 M C 1.641 177.990 176.300 0.081 0.000 1.073 81 M CA 1.702 57.103 55.300 0.167 0.000 1.056 81 M CB -1.301 31.395 32.600 0.161 0.000 1.394 81 M HN 0.520 nan 8.290 nan 0.000 0.444 82 A N -1.765 121.098 122.820 0.072 0.000 2.551 82 A HA 0.196 4.516 4.320 0.000 0.000 0.252 82 A C 0.795 178.402 177.584 0.039 0.000 1.199 82 A CA -0.130 51.933 52.037 0.043 0.000 0.972 82 A CB 0.494 19.514 19.000 0.033 0.000 1.153 82 A HN 0.241 nan 8.150 nan 0.000 0.559 83 E N 0.097 120.327 120.200 0.050 0.000 3.105 83 E HA 0.303 4.653 4.350 0.000 0.000 0.198 83 E C -0.878 175.750 176.600 0.047 0.000 0.976 83 E CA 0.033 56.457 56.400 0.040 0.000 1.219 83 E CB 0.421 30.139 29.700 0.030 0.000 1.081 83 E HN 0.501 nan 8.360 nan 0.000 0.464 84 L N 1.111 122.368 121.223 0.056 0.000 2.312 84 L HA 0.274 4.615 4.340 0.000 0.000 0.281 84 L C 0.650 177.549 176.870 0.047 0.000 1.070 84 L CA -0.333 54.543 54.840 0.060 0.000 0.805 84 L CB 1.088 43.193 42.059 0.076 0.000 1.174 84 L HN -0.072 nan 8.230 nan 0.000 0.434 85 E N 0.000 120.226 120.200 0.043 0.000 2.725 85 E HA 0.000 4.350 4.350 0.000 0.000 0.291 85 E CA 0.000 56.421 56.400 0.036 0.000 0.976 85 E CB 0.000 29.717 29.700 0.029 0.000 0.812 85 E HN 0.000 nan 8.360 nan 0.000 0.440