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 3mgp_1_H DATA FIRST_RESID 24 DATA SEQUENCE KKRRKTRKES YAIYVYKVLK QVHPDTGISS KAMSIMNSFV NDVFERIAGE DATA SEQUENCE ASRLAHYNKR STITSREIQT AVRLLLPGEL AKHAVSEGTK AVTKYTSAK 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.594 176.600 -0.010 0.000 0.988 24 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 24 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 25 K N -0.237 120.157 120.400 -0.009 0.000 2.373 25 K HA 0.205 4.526 4.320 0.001 0.000 0.202 25 K C 1.293 177.887 176.600 -0.010 0.000 1.025 25 K CA -0.381 55.900 56.287 -0.010 0.000 1.115 25 K CB 0.561 33.056 32.500 -0.009 0.000 0.858 25 K HN 0.155 nan 8.250 nan 0.000 0.525 26 R N 1.112 121.606 120.500 -0.009 0.000 2.029 26 R HA 0.170 4.510 4.340 0.001 0.000 0.210 26 R C 1.271 177.566 176.300 -0.010 0.000 1.272 26 R CA 0.380 56.475 56.100 -0.009 0.000 0.998 26 R CB 0.099 30.395 30.300 -0.008 0.000 0.823 26 R HN -0.049 nan 8.270 nan 0.000 0.481 27 R N 1.904 122.398 120.500 -0.010 0.000 2.377 27 R HA -0.061 4.280 4.340 0.001 0.000 0.207 27 R C 0.310 176.602 176.300 -0.012 0.000 1.075 27 R CA 0.476 56.570 56.100 -0.010 0.000 1.035 27 R CB -0.749 29.545 30.300 -0.010 0.000 0.857 27 R HN 0.240 nan 8.270 nan 0.000 0.475 28 K N 1.897 122.289 120.400 -0.013 0.000 2.315 28 K HA 0.046 4.367 4.320 0.001 0.000 0.291 28 K C -0.923 175.668 176.600 -0.015 0.000 1.074 28 K CA 0.327 56.605 56.287 -0.015 0.000 0.936 28 K CB 0.446 32.936 32.500 -0.016 0.000 1.049 28 K HN -0.186 nan 8.250 nan 0.000 0.471 29 T N 5.573 120.117 114.554 -0.016 0.000 2.788 29 T HA 0.245 4.596 4.350 0.001 0.000 0.296 29 T C -0.278 174.409 174.700 -0.022 0.000 1.009 29 T CA -0.633 61.457 62.100 -0.018 0.000 0.949 29 T CB 0.598 69.456 68.868 -0.016 0.000 0.946 29 T HN 0.533 nan 8.240 nan 0.000 0.453 30 R N 2.466 122.951 120.500 -0.024 0.000 2.488 30 R HA 0.042 4.383 4.340 0.001 0.000 0.317 30 R C 0.228 176.507 176.300 -0.035 0.000 0.941 30 R CA 0.043 56.126 56.100 -0.029 0.000 1.076 30 R CB 0.156 30.439 30.300 -0.030 0.000 0.917 30 R HN 0.272 nan 8.270 nan 0.000 0.407 31 K N 4.088 124.467 120.400 -0.036 0.000 2.268 31 K HA 0.034 4.355 4.320 0.001 0.000 0.276 31 K C -0.383 176.186 176.600 -0.053 0.000 1.080 31 K CA -0.387 55.875 56.287 -0.041 0.000 0.910 31 K CB 0.519 33.000 32.500 -0.032 0.000 1.163 31 K HN 0.499 nan 8.250 nan 0.000 0.465 32 E N 2.225 122.381 120.200 -0.073 0.000 2.313 32 E HA 0.425 4.775 4.350 0.001 0.000 0.272 32 E C -0.737 175.787 176.600 -0.128 0.000 1.038 32 E CA -0.762 55.581 56.400 -0.096 0.000 0.863 32 E CB 1.291 30.922 29.700 -0.116 0.000 1.060 32 E HN 0.508 nan 8.360 nan 0.000 0.402 33 S N 1.667 117.292 115.700 -0.125 0.000 2.671 33 S HA 0.240 4.710 4.470 0.001 0.000 0.277 33 S C -0.448 174.094 174.600 -0.096 0.000 1.165 33 S CA -0.826 57.302 58.200 -0.121 0.000 0.822 33 S CB 0.396 63.590 63.200 -0.011 0.000 1.150 33 S HN 0.595 nan 8.310 nan 0.000 0.479 34 Y N 0.669 121.044 120.300 0.124 0.000 2.490 34 Y HA 0.318 4.868 4.550 0.001 0.000 0.281 34 Y C 2.545 178.581 175.900 0.226 0.000 1.174 34 Y CA 0.304 58.550 58.100 0.244 0.000 1.295 34 Y CB -0.384 38.168 38.460 0.154 0.000 1.062 34 Y HN 0.864 nan 8.280 nan 0.000 0.522 35 A N 1.151 124.103 122.820 0.221 0.000 1.958 35 A HA -0.264 4.057 4.320 0.001 0.000 0.221 35 A C 2.110 179.747 177.584 0.088 0.000 1.178 35 A CA 2.362 54.481 52.037 0.137 0.000 0.642 35 A CB -1.109 17.926 19.000 0.058 0.000 0.816 35 A HN 0.684 nan 8.150 nan 0.000 0.453 36 I N -4.730 115.807 120.570 -0.055 0.000 2.500 36 I HA -0.111 4.059 4.170 0.001 0.000 0.252 36 I C 2.195 178.235 176.117 -0.128 0.000 1.142 36 I CA 1.178 62.370 61.300 -0.179 0.000 1.451 36 I CB -0.527 37.241 38.000 -0.387 0.000 1.093 36 I HN 0.276 nan 8.210 nan 0.000 0.430 37 Y N 1.128 121.521 120.300 0.155 0.000 2.337 37 Y HA 0.033 4.584 4.550 0.001 0.000 0.293 37 Y C 2.644 178.637 175.900 0.155 0.000 1.123 37 Y CA 0.795 58.989 58.100 0.156 0.000 1.201 37 Y CB -0.647 37.922 38.460 0.182 0.000 1.011 37 Y HN -0.066 nan 8.280 nan 0.000 0.545 38 V N -0.581 119.522 119.914 0.316 0.000 2.295 38 V HA -0.334 3.787 4.120 0.001 0.000 0.246 38 V C 2.013 178.218 176.094 0.186 0.000 1.049 38 V CA 2.007 64.441 62.300 0.224 0.000 1.024 38 V CB -0.829 31.122 31.823 0.214 0.000 0.648 38 V HN 0.445 nan 8.190 nan 0.000 0.447 39 Y N 0.943 121.283 120.300 0.067 0.000 2.224 39 Y HA -0.237 4.313 4.550 0.001 0.000 0.289 39 Y C 2.514 178.437 175.900 0.038 0.000 1.146 39 Y CA 1.845 59.967 58.100 0.037 0.000 1.182 39 Y CB -0.141 38.322 38.460 0.006 0.000 0.983 39 Y HN 0.163 nan 8.280 nan 0.000 0.524 40 K N -0.667 119.832 120.400 0.165 0.000 2.009 40 K HA -0.188 4.133 4.320 0.001 0.000 0.210 40 K C 1.874 178.488 176.600 0.023 0.000 1.049 40 K CA 2.036 58.376 56.287 0.089 0.000 0.929 40 K CB -0.509 32.070 32.500 0.132 0.000 0.714 40 K HN 0.182 nan 8.250 nan 0.000 0.440 41 V N 1.678 121.627 119.914 0.057 0.000 2.490 41 V HA -0.218 3.902 4.120 0.001 0.000 0.250 41 V C 2.148 178.239 176.094 -0.004 0.000 1.061 41 V CA 1.178 63.501 62.300 0.037 0.000 1.064 41 V CB -0.478 31.386 31.823 0.069 0.000 0.670 41 V HN 0.268 nan 8.190 nan 0.000 0.461 42 L N 0.503 121.699 121.223 -0.045 0.000 2.042 42 L HA -0.146 4.195 4.340 0.001 0.000 0.210 42 L C 2.421 179.232 176.870 -0.098 0.000 1.076 42 L CA 1.952 56.743 54.840 -0.082 0.000 0.749 42 L CB -0.761 41.186 42.059 -0.186 0.000 0.893 42 L HN 0.201 nan 8.230 nan 0.000 0.432 43 K N -0.772 119.528 120.400 -0.166 0.000 2.155 43 K HA -0.108 4.213 4.320 0.001 0.000 0.203 43 K C 2.049 178.608 176.600 -0.067 0.000 1.052 43 K CA 1.082 57.289 56.287 -0.134 0.000 0.948 43 K CB -0.298 32.109 32.500 -0.155 0.000 0.728 43 K HN 0.545 nan 8.250 nan 0.000 0.448 44 Q N 0.691 120.461 119.800 -0.049 0.000 2.170 44 Q HA -0.112 4.229 4.340 0.001 0.000 0.203 44 Q C 2.095 178.055 176.000 -0.068 0.000 0.976 44 Q CA 1.679 57.459 55.803 -0.039 0.000 0.858 44 Q CB 0.080 28.808 28.738 -0.017 0.000 0.907 44 Q HN 0.300 nan 8.270 nan 0.000 0.433 45 V N -4.359 115.508 119.914 -0.078 0.000 3.263 45 V HA 0.129 4.250 4.120 0.001 0.000 0.248 45 V C 0.508 176.376 176.094 -0.376 0.000 1.145 45 V CA 0.478 62.673 62.300 -0.174 0.000 1.107 45 V CB 0.408 32.175 31.823 -0.094 0.000 0.797 45 V HN 0.202 nan 8.190 nan 0.000 0.467 46 H N 0.692 119.725 119.070 -0.060 0.000 2.750 46 H HA 0.342 4.898 4.556 0.001 0.000 0.261 46 H C -2.578 172.705 175.328 -0.075 0.000 1.387 46 H CA -0.952 55.060 56.048 -0.060 0.000 1.557 46 H CB 1.748 31.474 29.762 -0.060 0.000 1.756 46 H HN 0.281 nan 8.280 nan 0.000 0.580 47 P HA -0.046 nan 4.420 nan 0.000 0.229 47 P C 0.789 178.084 177.300 -0.009 0.000 1.160 47 P CA 0.892 63.980 63.100 -0.020 0.000 0.777 47 P CB 0.575 32.262 31.700 -0.022 0.000 0.814 48 D N -1.343 119.068 120.400 0.019 0.000 2.340 48 D HA 0.064 4.705 4.640 0.001 0.000 0.217 48 D C 0.073 176.378 176.300 0.008 0.000 1.081 48 D CA 0.610 54.619 54.000 0.015 0.000 0.842 48 D CB 0.121 40.934 40.800 0.022 0.000 0.934 48 D HN 0.137 nan 8.370 nan 0.000 0.511 49 T N 0.094 114.647 114.554 -0.000 0.000 2.823 49 T HA 0.578 4.929 4.350 0.001 0.000 0.279 49 T C 0.504 175.177 174.700 -0.044 0.000 0.998 49 T CA -0.711 61.370 62.100 -0.031 0.000 0.994 49 T CB 2.409 71.234 68.868 -0.072 0.000 0.960 49 T HN -0.008 nan 8.240 nan 0.000 0.448 50 G N 1.047 109.835 108.800 -0.019 0.000 2.795 50 G HA2 0.829 4.790 3.960 0.001 0.000 0.267 50 G HA3 0.829 4.790 3.960 0.001 0.000 0.267 50 G C -1.264 173.649 174.900 0.023 0.000 1.362 50 G CA -0.716 44.399 45.100 0.025 0.000 1.048 50 G HN 0.793 nan 8.290 nan 0.000 0.547 51 I N -0.052 120.562 120.570 0.073 0.000 2.685 51 I HA 0.331 4.502 4.170 0.001 0.000 0.289 51 I C 0.262 176.417 176.117 0.063 0.000 1.292 51 I CA -0.649 60.687 61.300 0.061 0.000 1.050 51 I CB 1.942 39.992 38.000 0.084 0.000 1.301 51 I HN 0.728 nan 8.210 nan 0.000 0.425 52 S N 4.164 119.885 115.700 0.035 0.000 2.589 52 S HA 0.214 4.685 4.470 0.001 0.000 0.265 52 S C 0.950 175.569 174.600 0.032 0.000 1.342 52 S CA 0.052 58.269 58.200 0.028 0.000 1.005 52 S CB 1.610 64.819 63.200 0.015 0.000 0.909 52 S HN 0.686 nan 8.310 nan 0.000 0.555 53 S N 1.302 117.016 115.700 0.023 0.000 2.356 53 S HA -0.090 4.380 4.470 0.001 0.000 0.223 53 S C 1.912 176.527 174.600 0.025 0.000 1.032 53 S CA 1.260 59.473 58.200 0.021 0.000 1.005 53 S CB -0.486 62.720 63.200 0.010 0.000 0.867 53 S HN 0.734 nan 8.310 nan 0.000 0.449 54 K N 1.287 121.699 120.400 0.020 0.000 2.020 54 K HA -0.152 4.168 4.320 0.001 0.000 0.212 54 K C 2.367 178.983 176.600 0.026 0.000 1.050 54 K CA 1.491 57.791 56.287 0.020 0.000 0.929 54 K CB -0.416 32.092 32.500 0.014 0.000 0.714 54 K HN 0.352 nan 8.250 nan 0.000 0.443 55 A N 1.141 123.976 122.820 0.024 0.000 1.933 55 A HA -0.186 4.135 4.320 0.001 0.000 0.218 55 A C 2.116 179.724 177.584 0.041 0.000 1.175 55 A CA 1.654 53.705 52.037 0.023 0.000 0.628 55 A CB -0.401 18.606 19.000 0.012 0.000 0.814 55 A HN 0.311 nan 8.150 nan 0.000 0.444 56 M N -0.427 119.205 119.600 0.053 0.000 2.229 56 M HA -0.039 4.442 4.480 0.001 0.000 0.264 56 M C 2.170 178.519 176.300 0.081 0.000 1.063 56 M CA 1.992 57.338 55.300 0.077 0.000 1.114 56 M CB -0.512 32.136 32.600 0.081 0.000 1.387 56 M HN 0.329 nan 8.290 nan 0.000 0.420 57 S N 0.263 116.001 115.700 0.063 0.000 2.348 57 S HA -0.099 4.372 4.470 0.001 0.000 0.221 57 S C 1.900 176.547 174.600 0.077 0.000 1.033 57 S CA 1.571 59.809 58.200 0.063 0.000 1.010 57 S CB -0.438 62.788 63.200 0.044 0.000 0.891 57 S HN 0.592 nan 8.310 nan 0.000 0.442 58 I N 1.547 122.158 120.570 0.067 0.000 2.185 58 I HA -0.224 3.947 4.170 0.001 0.000 0.246 58 I C 2.384 178.571 176.117 0.116 0.000 1.088 58 I CA 1.402 62.748 61.300 0.076 0.000 1.347 58 I CB -0.783 37.244 38.000 0.045 0.000 1.041 58 I HN 0.417 nan 8.210 nan 0.000 0.415 59 M N 0.049 119.717 119.600 0.114 0.000 2.200 59 M HA -0.148 4.333 4.480 0.001 0.000 0.265 59 M C 2.026 178.454 176.300 0.213 0.000 1.066 59 M CA 1.383 56.779 55.300 0.161 0.000 1.127 59 M CB -1.617 31.055 32.600 0.121 0.000 1.379 59 M HN 0.264 nan 8.290 nan 0.000 0.420 60 N N 0.607 119.417 118.700 0.183 0.000 2.069 60 N HA -0.115 4.626 4.740 0.001 0.000 0.191 60 N C 1.596 177.217 175.510 0.184 0.000 1.031 60 N CA 1.975 55.153 53.050 0.212 0.000 0.852 60 N CB -0.064 38.528 38.487 0.174 0.000 1.018 60 N HN 0.170 nan 8.380 nan 0.000 0.423 61 S N -0.230 115.560 115.700 0.151 0.000 2.353 61 S HA -0.132 4.339 4.470 0.001 0.000 0.222 61 S C 1.625 176.308 174.600 0.138 0.000 1.035 61 S CA 1.110 59.386 58.200 0.127 0.000 1.025 61 S CB -0.691 62.575 63.200 0.110 0.000 0.902 61 S HN 0.488 nan 8.310 nan 0.000 0.440 62 F N 2.806 122.775 119.950 0.032 0.000 2.063 62 F HA -0.239 4.289 4.527 0.002 0.000 0.298 62 F C 2.123 177.921 175.800 -0.003 0.000 1.109 62 F CA 1.562 59.570 58.000 0.014 0.000 1.212 62 F CB -0.803 38.200 39.000 0.006 0.000 0.973 62 F HN 0.002 nan 8.300 nan 0.000 0.480 63 V N 0.857 120.670 119.914 -0.170 0.000 2.295 63 V HA -0.332 3.789 4.120 0.001 0.000 0.246 63 V C 2.324 178.280 176.094 -0.231 0.000 1.049 63 V CA 2.144 64.217 62.300 -0.379 0.000 1.024 63 V CB -1.010 30.490 31.823 -0.538 0.000 0.648 63 V HN 0.380 nan 8.190 nan 0.000 0.447 64 N N 0.384 119.068 118.700 -0.027 0.000 2.069 64 N HA -0.210 4.531 4.740 0.001 0.000 0.191 64 N C 1.740 177.284 175.510 0.056 0.000 1.031 64 N CA 1.943 55.036 53.050 0.072 0.000 0.852 64 N CB -0.519 38.027 38.487 0.099 0.000 1.018 64 N HN 0.585 nan 8.380 nan 0.000 0.423 65 D N 0.868 121.259 120.400 -0.015 0.000 2.078 65 D HA -0.091 4.550 4.640 0.001 0.000 0.193 65 D C 1.990 178.242 176.300 -0.079 0.000 0.990 65 D CA 0.814 54.797 54.000 -0.027 0.000 0.827 65 D CB -0.248 40.539 40.800 -0.022 0.000 0.975 65 D HN -0.037 nan 8.370 nan 0.000 0.451 66 V N 0.495 120.264 119.914 -0.242 0.000 2.332 66 V HA -0.203 3.918 4.120 0.001 0.000 0.248 66 V C 2.384 178.393 176.094 -0.140 0.000 1.055 66 V CA 1.786 63.920 62.300 -0.275 0.000 1.038 66 V CB -0.835 30.647 31.823 -0.569 0.000 0.651 66 V HN 0.227 nan 8.190 nan 0.000 0.450 67 F N 1.270 121.090 119.950 -0.218 0.000 2.065 67 F HA -0.267 4.261 4.527 0.001 0.000 0.298 67 F C 2.426 178.176 175.800 -0.084 0.000 1.112 67 F CA 2.426 60.346 58.000 -0.132 0.000 1.212 67 F CB -0.166 38.783 39.000 -0.085 0.000 0.975 67 F HN 0.195 nan 8.300 nan 0.000 0.476 68 E N -0.176 120.136 120.200 0.188 0.000 2.077 68 E HA -0.206 4.145 4.350 0.001 0.000 0.193 68 E C 2.317 178.888 176.600 -0.050 0.000 0.989 68 E CA 1.254 57.712 56.400 0.097 0.000 0.800 68 E CB -0.176 29.599 29.700 0.125 0.000 0.746 68 E HN 0.429 nan 8.360 nan 0.000 0.452 69 R N 0.306 120.771 120.500 -0.058 0.000 2.081 69 R HA -0.117 4.224 4.340 0.001 0.000 0.235 69 R C 2.380 178.613 176.300 -0.111 0.000 1.131 69 R CA 1.181 57.238 56.100 -0.072 0.000 0.960 69 R CB -0.305 29.958 30.300 -0.061 0.000 0.856 69 R HN 0.232 nan 8.270 nan 0.000 0.436 70 I N 0.342 120.813 120.570 -0.165 0.000 2.233 70 I HA -0.182 3.988 4.170 0.001 0.000 0.243 70 I C 2.659 178.633 176.117 -0.237 0.000 1.093 70 I CA 0.990 62.176 61.300 -0.189 0.000 1.380 70 I CB -0.464 37.410 38.000 -0.210 0.000 1.067 70 I HN 0.144 nan 8.210 nan 0.000 0.413 71 A N 1.085 123.682 122.820 -0.371 0.000 1.917 71 A HA -0.190 4.130 4.320 0.001 0.000 0.219 71 A C 2.401 179.862 177.584 -0.205 0.000 1.182 71 A CA 2.185 53.999 52.037 -0.373 0.000 0.633 71 A CB -1.500 17.154 19.000 -0.577 0.000 0.819 71 A HN 0.487 nan 8.150 nan 0.000 0.448 72 G N -0.870 107.838 108.800 -0.153 0.000 2.422 72 G HA2 -0.155 3.806 3.960 0.001 0.000 0.218 72 G HA3 -0.155 3.806 3.960 0.001 0.000 0.218 72 G C 1.444 176.278 174.900 -0.110 0.000 1.140 72 G CA 1.236 46.273 45.100 -0.106 0.000 0.775 72 G HN 0.578 nan 8.290 nan 0.000 0.545 73 E N 0.914 121.051 120.200 -0.105 0.000 2.106 73 E HA 0.107 4.457 4.350 0.001 0.000 0.192 73 E C 2.618 179.150 176.600 -0.113 0.000 0.984 73 E CA 1.282 57.629 56.400 -0.089 0.000 0.806 73 E CB -0.405 29.258 29.700 -0.062 0.000 0.750 73 E HN 0.266 nan 8.360 nan 0.000 0.458 74 A N 0.020 122.766 122.820 -0.122 0.000 1.873 74 A HA -0.159 4.161 4.320 0.001 0.000 0.215 74 A C 2.408 179.914 177.584 -0.130 0.000 1.186 74 A CA 1.814 53.781 52.037 -0.117 0.000 0.616 74 A CB -1.202 17.725 19.000 -0.122 0.000 0.823 74 A HN 0.335 nan 8.150 nan 0.000 0.442 75 S N -0.441 115.179 115.700 -0.133 0.000 2.380 75 S HA -0.308 4.163 4.470 0.001 0.000 0.229 75 S C 2.206 176.696 174.600 -0.183 0.000 1.050 75 S CA 2.063 60.185 58.200 -0.130 0.000 1.100 75 S CB -0.407 62.721 63.200 -0.120 0.000 0.984 75 S HN 0.600 nan 8.310 nan 0.000 0.434 76 R N 0.096 120.437 120.500 -0.265 0.000 2.094 76 R HA -0.089 4.252 4.340 0.001 0.000 0.239 76 R C 2.498 178.306 176.300 -0.821 0.000 1.137 76 R CA 1.980 57.752 56.100 -0.546 0.000 0.943 76 R CB -0.702 29.316 30.300 -0.469 0.000 0.850 76 R HN 0.437 nan 8.270 nan 0.000 0.433 77 L N -0.055 120.908 121.223 -0.433 0.000 1.990 77 L HA -0.269 4.071 4.340 0.001 0.000 0.213 77 L C 2.673 179.471 176.870 -0.119 0.000 1.072 77 L CA 1.628 56.353 54.840 -0.191 0.000 0.755 77 L CB -0.588 41.441 42.059 -0.051 0.000 0.889 77 L HN 0.319 nan 8.230 nan 0.000 0.432 78 A N -1.017 121.741 122.820 -0.103 0.000 1.908 78 A HA -0.325 3.996 4.320 0.001 0.000 0.218 78 A C 2.092 179.661 177.584 -0.025 0.000 1.181 78 A CA 2.194 54.203 52.037 -0.046 0.000 0.627 78 A CB -0.870 18.107 19.000 -0.038 0.000 0.818 78 A HN 0.565 nan 8.150 nan 0.000 0.445 79 H N -1.866 117.109 119.070 -0.159 0.000 2.326 79 H HA -0.130 4.426 4.556 0.001 0.000 0.301 79 H C 1.761 177.097 175.328 0.012 0.000 1.081 79 H CA 2.011 57.995 56.048 -0.105 0.000 1.334 79 H CB -0.316 29.354 29.762 -0.154 0.000 1.385 79 H HN 0.496 nan 8.280 nan 0.000 0.504 80 Y N 0.346 120.631 120.300 -0.025 0.000 2.241 80 Y HA -0.165 4.385 4.550 0.001 0.000 0.286 80 Y C 1.648 177.485 175.900 -0.105 0.000 1.166 80 Y CA 1.201 59.259 58.100 -0.070 0.000 1.203 80 Y CB -0.432 38.022 38.460 -0.010 0.000 0.977 80 Y HN 0.400 nan 8.280 nan 0.000 0.529 81 N N -0.055 118.684 118.700 0.065 0.000 2.238 81 N HA 0.032 4.773 4.740 0.001 0.000 0.222 81 N C -0.166 175.325 175.510 -0.031 0.000 1.133 81 N CA 0.063 53.123 53.050 0.016 0.000 0.854 81 N CB 0.215 38.720 38.487 0.030 0.000 1.041 81 N HN 0.202 nan 8.380 nan 0.000 0.510 82 K N 0.822 121.168 120.400 -0.089 0.000 3.077 82 K HA -0.177 4.144 4.320 0.001 0.000 0.264 82 K C -0.644 175.932 176.600 -0.040 0.000 1.008 82 K CA 0.683 56.915 56.287 -0.091 0.000 0.740 82 K CB -0.585 31.873 32.500 -0.069 0.000 1.273 82 K HN 0.148 nan 8.250 nan 0.000 0.477 83 R N -0.373 120.111 120.500 -0.026 0.000 2.514 83 R HA 0.230 4.571 4.340 0.001 0.000 0.301 83 R C 0.886 177.188 176.300 0.004 0.000 0.962 83 R CA -0.436 55.659 56.100 -0.009 0.000 0.882 83 R CB 1.573 31.868 30.300 -0.009 0.000 1.143 83 R HN 0.111 nan 8.270 nan 0.000 0.452 84 S N -0.259 115.445 115.700 0.006 0.000 2.558 84 S HA 0.027 4.498 4.470 0.001 0.000 0.217 84 S C 0.508 175.111 174.600 0.004 0.000 0.975 84 S CA 0.105 58.313 58.200 0.012 0.000 0.912 84 S CB 0.263 63.470 63.200 0.012 0.000 0.776 84 S HN 0.520 nan 8.310 nan 0.000 0.526 85 T N 2.411 116.964 114.554 -0.002 0.000 2.824 85 T HA 0.547 4.898 4.350 0.001 0.000 0.282 85 T C -0.379 174.312 174.700 -0.016 0.000 0.993 85 T CA -0.522 61.574 62.100 -0.006 0.000 0.967 85 T CB 1.542 70.408 68.868 -0.003 0.000 0.960 85 T HN 0.121 nan 8.240 nan 0.000 0.441 86 I N 4.046 124.602 120.570 -0.023 0.000 2.301 86 I HA 0.257 4.427 4.170 0.001 0.000 0.292 86 I C 1.293 177.391 176.117 -0.031 0.000 1.046 86 I CA -0.385 60.893 61.300 -0.036 0.000 1.282 86 I CB 0.688 38.656 38.000 -0.054 0.000 1.409 86 I HN 0.741 nan 8.210 nan 0.000 0.484 87 T N 0.858 115.395 114.554 -0.028 0.000 2.893 87 T HA 0.217 4.568 4.350 0.001 0.000 0.279 87 T C 1.252 175.932 174.700 -0.032 0.000 0.991 87 T CA -0.194 61.892 62.100 -0.023 0.000 0.950 87 T CB 1.422 70.283 68.868 -0.012 0.000 1.223 87 T HN 0.544 nan 8.240 nan 0.000 0.585 88 S N -0.679 115.005 115.700 -0.026 0.000 2.447 88 S HA -0.058 4.413 4.470 0.001 0.000 0.233 88 S C 2.002 176.585 174.600 -0.028 0.000 1.006 88 S CA 0.238 58.419 58.200 -0.032 0.000 0.957 88 S CB -0.596 62.590 63.200 -0.024 0.000 0.773 88 S HN 0.699 nan 8.310 nan 0.000 0.507 89 R N 1.081 121.569 120.500 -0.020 0.000 2.081 89 R HA -0.076 4.264 4.340 0.001 0.000 0.235 89 R C 2.047 178.333 176.300 -0.023 0.000 1.131 89 R CA 1.638 57.728 56.100 -0.017 0.000 0.960 89 R CB -0.161 30.133 30.300 -0.010 0.000 0.856 89 R HN 0.408 nan 8.270 nan 0.000 0.436 90 E N 0.242 120.423 120.200 -0.032 0.000 2.072 90 E HA -0.130 4.220 4.350 0.001 0.000 0.191 90 E C 1.840 178.406 176.600 -0.056 0.000 0.985 90 E CA 0.914 57.289 56.400 -0.042 0.000 0.801 90 E CB -0.064 29.606 29.700 -0.051 0.000 0.750 90 E HN 0.239 nan 8.360 nan 0.000 0.452 91 I N 0.877 121.407 120.570 -0.066 0.000 2.208 91 I HA -0.284 3.887 4.170 0.001 0.000 0.245 91 I C 2.431 178.512 176.117 -0.060 0.000 1.097 91 I CA 1.511 62.763 61.300 -0.080 0.000 1.363 91 I CB -1.051 36.897 38.000 -0.087 0.000 1.051 91 I HN 0.273 nan 8.210 nan 0.000 0.413 92 Q N 0.656 120.431 119.800 -0.042 0.000 2.049 92 Q HA -0.154 4.187 4.340 0.001 0.000 0.198 92 Q C 2.143 178.128 176.000 -0.024 0.000 0.971 92 Q CA 2.233 58.019 55.803 -0.030 0.000 0.833 92 Q CB 0.081 28.806 28.738 -0.021 0.000 0.896 92 Q HN 0.442 nan 8.270 nan 0.000 0.434 93 T N 0.795 115.337 114.554 -0.021 0.000 2.746 93 T HA -0.131 4.220 4.350 0.001 0.000 0.267 93 T C 1.840 176.531 174.700 -0.015 0.000 1.039 93 T CA 1.207 63.300 62.100 -0.012 0.000 1.142 93 T CB -0.451 68.415 68.868 -0.003 0.000 0.866 93 T HN 0.463 nan 8.240 nan 0.000 0.444 94 A N 0.895 123.696 122.820 -0.032 0.000 1.978 94 A HA -0.074 4.247 4.320 0.001 0.000 0.220 94 A C 2.576 180.137 177.584 -0.039 0.000 1.170 94 A CA 1.412 53.424 52.037 -0.043 0.000 0.636 94 A CB -0.980 17.975 19.000 -0.074 0.000 0.810 94 A HN 0.378 nan 8.150 nan 0.000 0.448 95 V N -0.420 119.472 119.914 -0.037 0.000 2.323 95 V HA -0.195 3.926 4.120 0.001 0.000 0.244 95 V C 2.587 178.674 176.094 -0.012 0.000 1.041 95 V CA 1.932 64.215 62.300 -0.029 0.000 1.025 95 V CB -0.711 31.095 31.823 -0.028 0.000 0.656 95 V HN 0.519 nan 8.190 nan 0.000 0.451 96 R N -0.323 120.172 120.500 -0.010 0.000 2.091 96 R HA -0.149 4.192 4.340 0.001 0.000 0.238 96 R C 2.220 178.521 176.300 0.002 0.000 1.136 96 R CA 1.502 57.600 56.100 -0.003 0.000 0.959 96 R CB -0.439 29.859 30.300 -0.004 0.000 0.856 96 R HN 0.423 nan 8.270 nan 0.000 0.437 97 L N -0.112 121.112 121.223 0.001 0.000 2.217 97 L HA -0.134 4.207 4.340 0.001 0.000 0.211 97 L C 2.071 178.945 176.870 0.006 0.000 1.107 97 L CA 0.674 55.518 54.840 0.008 0.000 0.783 97 L CB -0.035 42.032 42.059 0.013 0.000 0.919 97 L HN 0.165 nan 8.230 nan 0.000 0.442 98 L N -1.499 119.724 121.223 -0.000 0.000 2.467 98 L HA 0.212 4.553 4.340 0.001 0.000 0.213 98 L C 0.602 177.477 176.870 0.009 0.000 1.053 98 L CA 0.407 55.246 54.840 -0.001 0.000 0.847 98 L CB 0.525 42.573 42.059 -0.019 0.000 1.075 98 L HN -0.049 nan 8.230 nan 0.000 0.479 99 L N 0.980 122.209 121.223 0.011 0.000 2.334 99 L HA 0.364 4.705 4.340 0.001 0.000 0.277 99 L C -2.058 174.829 176.870 0.028 0.000 1.075 99 L CA -2.002 52.854 54.840 0.026 0.000 0.804 99 L CB 0.422 42.500 42.059 0.032 0.000 1.174 99 L HN -0.065 nan 8.230 nan 0.000 0.438 100 P HA 0.064 nan 4.420 nan 0.000 0.271 100 P C 0.899 178.220 177.300 0.036 0.000 1.216 100 P CA -0.021 63.099 63.100 0.032 0.000 0.776 100 P CB 0.857 32.578 31.700 0.035 0.000 0.881 101 G N 2.694 111.510 108.800 0.028 0.000 3.376 101 G HA2 -0.431 3.530 3.960 0.001 0.000 0.310 101 G HA3 -0.431 3.530 3.960 0.001 0.000 0.310 101 G C 1.429 176.351 174.900 0.036 0.000 1.137 101 G CA 1.745 46.861 45.100 0.026 0.000 1.061 101 G HN 0.580 nan 8.290 nan 0.000 1.152 102 E N -0.316 119.919 120.200 0.059 0.000 2.107 102 E HA 0.029 4.380 4.350 0.001 0.000 0.191 102 E C 2.554 179.265 176.600 0.185 0.000 0.982 102 E CA 0.594 57.059 56.400 0.109 0.000 0.809 102 E CB -0.348 29.427 29.700 0.125 0.000 0.756 102 E HN 0.295 nan 8.360 nan 0.000 0.459 103 L N 0.350 121.650 121.223 0.128 0.000 2.083 103 L HA -0.052 4.288 4.340 0.001 0.000 0.209 103 L C 2.209 179.141 176.870 0.104 0.000 1.083 103 L CA 1.941 56.854 54.840 0.121 0.000 0.752 103 L CB -1.212 40.896 42.059 0.081 0.000 0.899 103 L HN 0.255 nan 8.230 nan 0.000 0.433 104 A N -0.833 122.026 122.820 0.065 0.000 1.877 104 A HA -0.268 4.053 4.320 0.001 0.000 0.216 104 A C 2.428 180.023 177.584 0.018 0.000 1.186 104 A CA 1.921 53.979 52.037 0.034 0.000 0.620 104 A CB -0.497 18.513 19.000 0.018 0.000 0.822 104 A HN 0.404 nan 8.150 nan 0.000 0.443 105 K N -1.004 119.393 120.400 -0.005 0.000 1.991 105 K HA -0.265 4.056 4.320 0.001 0.000 0.212 105 K C 1.906 178.425 176.600 -0.134 0.000 1.049 105 K CA 2.141 58.369 56.287 -0.099 0.000 0.932 105 K CB -0.370 32.023 32.500 -0.178 0.000 0.717 105 K HN 0.647 nan 8.250 nan 0.000 0.441 106 H N -0.651 118.424 119.070 0.007 0.000 2.423 106 H HA 0.014 4.571 4.556 0.001 0.000 0.297 106 H C 1.851 177.184 175.328 0.007 0.000 1.075 106 H CA 1.370 57.423 56.048 0.008 0.000 1.342 106 H CB -0.006 29.762 29.762 0.010 0.000 1.395 106 H HN 0.411 nan 8.280 nan 0.000 0.530 107 A N 0.304 123.196 122.820 0.120 0.000 1.897 107 A HA -0.091 4.230 4.320 0.001 0.000 0.215 107 A C 2.504 180.107 177.584 0.031 0.000 1.181 107 A CA 1.254 53.331 52.037 0.067 0.000 0.620 107 A CB -0.710 18.321 19.000 0.051 0.000 0.821 107 A HN 0.239 nan 8.150 nan 0.000 0.443 108 V N 0.383 120.305 119.914 0.014 0.000 2.332 108 V HA -0.245 3.876 4.120 0.001 0.000 0.248 108 V C 2.976 179.069 176.094 -0.003 0.000 1.055 108 V CA 2.438 64.736 62.300 -0.004 0.000 1.038 108 V CB -0.722 31.092 31.823 -0.016 0.000 0.651 108 V HN 0.772 nan 8.190 nan 0.000 0.450 109 S N -0.610 115.088 115.700 -0.003 0.000 2.383 109 S HA -0.198 4.273 4.470 0.001 0.000 0.227 109 S C 1.939 176.553 174.600 0.023 0.000 1.026 109 S CA 1.375 59.575 58.200 0.000 0.000 0.981 109 S CB -0.272 62.916 63.200 -0.020 0.000 0.818 109 S HN 0.607 nan 8.310 nan 0.000 0.472 110 E N 1.065 121.288 120.200 0.039 0.000 2.077 110 E HA -0.023 4.327 4.350 0.001 0.000 0.193 110 E C 2.285 178.898 176.600 0.021 0.000 0.989 110 E CA 1.262 57.684 56.400 0.037 0.000 0.800 110 E CB -1.162 28.565 29.700 0.044 0.000 0.746 110 E HN 0.669 nan 8.360 nan 0.000 0.452 111 G N 0.538 109.345 108.800 0.011 0.000 2.402 111 G HA2 -0.211 3.749 3.960 0.001 0.000 0.216 111 G HA3 -0.211 3.749 3.960 0.001 0.000 0.216 111 G C 1.679 176.581 174.900 0.002 0.000 1.162 111 G CA 1.352 46.451 45.100 -0.002 0.000 0.777 111 G HN 0.241 nan 8.290 nan 0.000 0.539 112 T N 0.598 115.156 114.554 0.006 0.000 2.777 112 T HA -0.051 4.299 4.350 0.001 0.000 0.266 112 T C 2.200 176.913 174.700 0.022 0.000 1.040 112 T CA 1.266 63.373 62.100 0.011 0.000 1.141 112 T CB -0.125 68.747 68.868 0.007 0.000 0.868 112 T HN 0.229 nan 8.240 nan 0.000 0.444 113 K N 1.156 121.569 120.400 0.022 0.000 2.044 113 K HA -0.118 4.203 4.320 0.001 0.000 0.210 113 K C 2.461 179.084 176.600 0.040 0.000 1.049 113 K CA 1.564 57.869 56.287 0.029 0.000 0.927 113 K CB -0.354 32.163 32.500 0.029 0.000 0.713 113 K HN 0.339 nan 8.250 nan 0.000 0.443 114 A N 0.329 123.170 122.820 0.035 0.000 2.014 114 A HA -0.042 4.279 4.320 0.001 0.000 0.218 114 A C 2.187 179.814 177.584 0.070 0.000 1.163 114 A CA 0.957 53.020 52.037 0.043 0.000 0.652 114 A CB -0.188 18.821 19.000 0.014 0.000 0.808 114 A HN 0.159 nan 8.150 nan 0.000 0.449 115 V N -0.717 119.231 119.914 0.056 0.000 2.323 115 V HA -0.176 3.944 4.120 0.001 0.000 0.244 115 V C 2.730 178.904 176.094 0.133 0.000 1.041 115 V CA 2.395 64.751 62.300 0.092 0.000 1.025 115 V CB -0.957 30.895 31.823 0.048 0.000 0.656 115 V HN 0.567 nan 8.190 nan 0.000 0.451 116 T N -0.389 114.214 114.554 0.082 0.000 2.622 116 T HA -0.296 4.055 4.350 0.001 0.000 0.266 116 T C 1.981 176.724 174.700 0.072 0.000 1.047 116 T CA 2.132 64.270 62.100 0.064 0.000 1.159 116 T CB -0.266 68.627 68.868 0.041 0.000 0.863 116 T HN 0.356 nan 8.240 nan 0.000 0.422 117 K N -0.491 119.955 120.400 0.077 0.000 2.173 117 K HA -0.197 4.124 4.320 0.001 0.000 0.207 117 K C 2.106 178.770 176.600 0.106 0.000 1.046 117 K CA 1.566 57.899 56.287 0.077 0.000 0.929 117 K CB -0.256 32.290 32.500 0.077 0.000 0.720 117 K HN 0.478 nan 8.250 nan 0.000 0.453 118 Y N 0.537 120.843 120.300 0.009 0.000 2.269 118 Y HA -0.103 4.448 4.550 0.001 0.000 0.294 118 Y C 2.056 177.961 175.900 0.008 0.000 1.120 118 Y CA 1.733 59.838 58.100 0.009 0.000 1.159 118 Y CB -0.218 38.248 38.460 0.010 0.000 1.024 118 Y HN 0.006 nan 8.280 nan 0.000 0.532 119 T N -0.542 114.034 114.554 0.037 0.000 2.737 119 T HA -0.107 4.244 4.350 0.001 0.000 0.265 119 T C 1.054 175.706 174.700 -0.081 0.000 1.038 119 T CA 1.542 63.615 62.100 -0.044 0.000 1.144 119 T CB -0.441 68.451 68.868 0.040 0.000 0.866 119 T HN 0.171 nan 8.240 nan 0.000 0.434 120 S N 1.930 117.609 115.700 -0.034 0.000 4.087 120 S HA 0.635 5.106 4.470 0.001 0.000 0.213 120 S C -0.111 174.462 174.600 -0.046 0.000 1.415 120 S CA -0.672 57.508 58.200 -0.033 0.000 0.893 120 S CB -0.265 62.931 63.200 -0.007 0.000 1.529 120 S HN 0.572 nan 8.310 nan 0.000 0.457 121 A N 2.150 124.915 122.820 -0.091 0.000 2.465 121 A HA 0.678 4.998 4.320 0.001 0.000 0.292 121 A C -0.452 177.071 177.584 -0.101 0.000 1.041 121 A CA -0.954 51.029 52.037 -0.091 0.000 0.718 121 A CB 1.307 20.238 19.000 -0.114 0.000 1.266 121 A HN 0.374 nan 8.150 nan 0.000 0.403 122 K N 0.000 120.363 120.400 -0.062 0.000 2.780 122 K HA 0.000 4.321 4.320 0.001 0.000 0.191 122 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 122 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543