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 3mgs_1_D 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 0.000 176.595 176.600 -0.008 0.000 0.988 24 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 24 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 25 K N 1.902 122.297 120.400 -0.008 0.000 2.414 25 K HA 0.400 4.721 4.320 0.002 0.000 0.251 25 K C -0.286 176.310 176.600 -0.007 0.000 1.037 25 K CA -0.662 55.620 56.287 -0.007 0.000 0.980 25 K CB 1.127 33.623 32.500 -0.007 0.000 1.280 25 K HN 0.560 nan 8.250 nan 0.000 0.451 26 R N 1.865 122.361 120.500 -0.006 0.000 3.460 26 R HA -0.278 4.063 4.340 0.002 0.000 0.254 26 R C -0.717 175.579 176.300 -0.007 0.000 1.028 26 R CA 0.523 56.620 56.100 -0.006 0.000 0.688 26 R CB -1.182 29.115 30.300 -0.005 0.000 1.062 26 R HN 0.650 nan 8.270 nan 0.000 0.463 27 R N 1.053 121.548 120.500 -0.008 0.000 2.588 27 R HA -0.241 4.100 4.340 0.002 0.000 0.215 27 R C -0.428 175.866 176.300 -0.010 0.000 0.901 27 R CA 1.726 57.821 56.100 -0.009 0.000 0.881 27 R CB -0.127 30.167 30.300 -0.009 0.000 2.286 27 R HN 0.329 nan 8.270 nan 0.000 0.480 28 K N 4.395 124.788 120.400 -0.010 0.000 2.466 28 K HA -0.044 4.277 4.320 0.002 0.000 0.278 28 K C -0.411 176.181 176.600 -0.013 0.000 1.048 28 K CA 0.830 57.110 56.287 -0.011 0.000 1.088 28 K CB 0.247 32.740 32.500 -0.011 0.000 0.884 28 K HN 0.676 nan 8.250 nan 0.000 0.478 29 T N 2.841 117.387 114.554 -0.013 0.000 2.940 29 T HA 0.066 4.417 4.350 0.002 0.000 0.309 29 T C 0.153 174.842 174.700 -0.018 0.000 1.056 29 T CA -0.602 61.489 62.100 -0.015 0.000 1.137 29 T CB 0.240 69.100 68.868 -0.014 0.000 0.976 29 T HN 0.669 nan 8.240 nan 0.000 0.547 30 R N 0.816 121.303 120.500 -0.021 0.000 2.522 30 R HA 0.342 4.683 4.340 0.002 0.000 0.284 30 R C -0.236 176.046 176.300 -0.030 0.000 1.032 30 R CA -0.753 55.332 56.100 -0.026 0.000 1.049 30 R CB 0.145 30.429 30.300 -0.027 0.000 0.956 30 R HN 0.360 nan 8.270 nan 0.000 0.422 31 K N 3.502 123.883 120.400 -0.031 0.000 2.354 31 K HA 0.070 4.391 4.320 0.002 0.000 0.257 31 K C -0.807 175.766 176.600 -0.044 0.000 1.062 31 K CA -0.588 55.678 56.287 -0.035 0.000 0.971 31 K CB 0.418 32.903 32.500 -0.025 0.000 1.305 31 K HN 0.789 nan 8.250 nan 0.000 0.449 32 E N 1.511 121.673 120.200 -0.063 0.000 2.366 32 E HA 0.417 4.768 4.350 0.002 0.000 0.266 32 E C -0.369 176.168 176.600 -0.106 0.000 1.051 32 E CA -0.699 55.650 56.400 -0.085 0.000 0.884 32 E CB 1.026 30.661 29.700 -0.108 0.000 1.006 32 E HN 0.457 nan 8.360 nan 0.000 0.417 33 S N 1.438 117.074 115.700 -0.107 0.000 2.776 33 S HA 0.250 4.721 4.470 0.002 0.000 0.292 33 S C -0.447 174.097 174.600 -0.093 0.000 1.187 33 S CA -0.868 57.277 58.200 -0.093 0.000 0.834 33 S CB 0.216 63.428 63.200 0.019 0.000 1.199 33 S HN 0.583 nan 8.310 nan 0.000 0.514 34 Y N 0.634 121.008 120.300 0.122 0.000 2.466 34 Y HA 0.398 4.949 4.550 0.002 0.000 0.272 34 Y C 2.475 178.504 175.900 0.215 0.000 1.169 34 Y CA 0.217 58.462 58.100 0.242 0.000 1.285 34 Y CB -0.495 38.068 38.460 0.171 0.000 1.078 34 Y HN 0.832 nan 8.280 nan 0.000 0.523 35 A N 1.379 124.324 122.820 0.209 0.000 1.903 35 A HA -0.277 4.044 4.320 0.002 0.000 0.219 35 A C 2.171 179.807 177.584 0.088 0.000 1.191 35 A CA 2.425 54.540 52.037 0.131 0.000 0.638 35 A CB -1.165 17.868 19.000 0.055 0.000 0.823 35 A HN 0.673 nan 8.150 nan 0.000 0.451 36 I N -4.263 116.257 120.570 -0.084 0.000 2.493 36 I HA -0.204 3.967 4.170 0.002 0.000 0.254 36 I C 2.213 178.248 176.117 -0.138 0.000 1.160 36 I CA 1.616 62.801 61.300 -0.191 0.000 1.445 36 I CB -0.513 37.238 38.000 -0.414 0.000 1.086 36 I HN 0.356 nan 8.210 nan 0.000 0.433 37 Y N 0.934 121.330 120.300 0.160 0.000 2.314 37 Y HA 0.046 4.596 4.550 0.000 0.000 0.294 37 Y C 2.675 178.664 175.900 0.148 0.000 1.119 37 Y CA 0.796 58.988 58.100 0.153 0.000 1.179 37 Y CB -0.501 38.066 38.460 0.179 0.000 1.025 37 Y HN -0.083 nan 8.280 nan 0.000 0.541 38 V N -0.443 119.656 119.914 0.308 0.000 2.295 38 V HA -0.339 3.782 4.120 0.002 0.000 0.246 38 V C 2.019 178.215 176.094 0.170 0.000 1.049 38 V CA 2.040 64.469 62.300 0.216 0.000 1.024 38 V CB -0.819 31.129 31.823 0.209 0.000 0.648 38 V HN 0.440 nan 8.190 nan 0.000 0.447 39 Y N 1.056 121.397 120.300 0.068 0.000 2.128 39 Y HA -0.284 4.267 4.550 0.001 0.000 0.284 39 Y C 2.526 178.449 175.900 0.038 0.000 1.154 39 Y CA 2.021 60.144 58.100 0.038 0.000 1.149 39 Y CB -0.232 38.232 38.460 0.005 0.000 0.976 39 Y HN 0.167 nan 8.280 nan 0.000 0.505 40 K N -0.641 119.818 120.400 0.098 0.000 1.987 40 K HA -0.226 4.095 4.320 0.002 0.000 0.216 40 K C 1.928 178.509 176.600 -0.032 0.000 1.051 40 K CA 2.272 58.581 56.287 0.036 0.000 0.942 40 K CB -0.766 31.802 32.500 0.113 0.000 0.722 40 K HN 0.179 nan 8.250 nan 0.000 0.444 41 V N 1.702 121.630 119.914 0.023 0.000 2.453 41 V HA -0.246 3.875 4.120 0.002 0.000 0.252 41 V C 2.205 178.268 176.094 -0.053 0.000 1.068 41 V CA 1.547 63.850 62.300 0.004 0.000 1.070 41 V CB -0.478 31.373 31.823 0.048 0.000 0.664 41 V HN 0.294 nan 8.190 nan 0.000 0.461 42 L N 0.190 121.357 121.223 -0.092 0.000 2.056 42 L HA -0.104 4.237 4.340 0.002 0.000 0.207 42 L C 2.432 179.201 176.870 -0.168 0.000 1.078 42 L CA 1.923 56.690 54.840 -0.122 0.000 0.749 42 L CB -0.727 41.236 42.059 -0.159 0.000 0.901 42 L HN 0.142 nan 8.230 nan 0.000 0.433 43 K N -0.320 119.917 120.400 -0.271 0.000 2.147 43 K HA -0.161 4.160 4.320 0.002 0.000 0.205 43 K C 2.041 178.571 176.600 -0.115 0.000 1.049 43 K CA 1.454 57.614 56.287 -0.213 0.000 0.936 43 K CB -0.379 31.974 32.500 -0.245 0.000 0.722 43 K HN 0.588 nan 8.250 nan 0.000 0.446 44 Q N 0.505 120.245 119.800 -0.100 0.000 2.096 44 Q HA -0.132 4.209 4.340 0.002 0.000 0.204 44 Q C 2.220 178.150 176.000 -0.117 0.000 0.982 44 Q CA 1.992 57.747 55.803 -0.081 0.000 0.850 44 Q CB -0.177 28.526 28.738 -0.058 0.000 0.901 44 Q HN 0.324 nan 8.270 nan 0.000 0.422 45 V N -3.515 116.303 119.914 -0.160 0.000 2.825 45 V HA 0.055 4.176 4.120 0.002 0.000 0.246 45 V C 0.609 176.402 176.094 -0.502 0.000 1.068 45 V CA 0.747 62.858 62.300 -0.314 0.000 1.088 45 V CB 0.071 31.688 31.823 -0.344 0.000 0.733 45 V HN 0.228 nan 8.190 nan 0.000 0.468 46 H N 0.733 119.768 119.070 -0.059 0.000 2.917 46 H HA 0.396 4.953 4.556 0.002 0.000 0.279 46 H C -2.447 172.841 175.328 -0.067 0.000 1.211 46 H CA -1.686 54.330 56.048 -0.053 0.000 1.534 46 H CB 1.738 31.471 29.762 -0.048 0.000 1.581 46 H HN 0.244 nan 8.280 nan 0.000 0.510 47 P HA -0.050 nan 4.420 nan 0.000 0.223 47 P C 0.634 177.935 177.300 0.002 0.000 1.151 47 P CA 0.956 64.050 63.100 -0.010 0.000 0.787 47 P CB 0.609 32.303 31.700 -0.010 0.000 0.788 48 D N -1.922 118.494 120.400 0.026 0.000 2.402 48 D HA 0.086 4.727 4.640 0.002 0.000 0.216 48 D C -0.023 176.285 176.300 0.014 0.000 1.128 48 D CA 0.444 54.455 54.000 0.019 0.000 0.833 48 D CB 0.012 40.823 40.800 0.018 0.000 0.971 48 D HN 0.076 nan 8.370 nan 0.000 0.503 49 T N 0.019 114.582 114.554 0.015 0.000 2.829 49 T HA 0.605 4.956 4.350 0.002 0.000 0.282 49 T C 0.642 175.349 174.700 0.011 0.000 0.990 49 T CA -0.700 61.399 62.100 -0.001 0.000 1.028 49 T CB 2.144 70.997 68.868 -0.024 0.000 0.951 49 T HN -0.001 nan 8.240 nan 0.000 0.460 50 G N 1.130 109.949 108.800 0.032 0.000 2.557 50 G HA2 0.746 4.707 3.960 0.002 0.000 0.302 50 G HA3 0.746 4.707 3.960 0.002 0.000 0.302 50 G C -1.129 173.813 174.900 0.070 0.000 1.311 50 G CA -0.660 44.488 45.100 0.080 0.000 1.030 50 G HN 0.791 nan 8.290 nan 0.000 0.509 51 I N 0.181 120.815 120.570 0.107 0.000 2.610 51 I HA 0.325 4.496 4.170 0.002 0.000 0.289 51 I C 0.371 176.532 176.117 0.072 0.000 1.163 51 I CA -0.730 60.620 61.300 0.083 0.000 1.044 51 I CB 1.907 39.970 38.000 0.104 0.000 1.251 51 I HN 0.680 nan 8.210 nan 0.000 0.424 52 S N 4.078 119.805 115.700 0.045 0.000 2.568 52 S HA 0.057 4.528 4.470 0.002 0.000 0.282 52 S C 1.235 175.857 174.600 0.037 0.000 1.338 52 S CA 0.187 58.407 58.200 0.033 0.000 1.045 52 S CB 1.383 64.596 63.200 0.021 0.000 0.873 52 S HN 0.780 nan 8.310 nan 0.000 0.516 53 S N 2.521 118.237 115.700 0.027 0.000 2.447 53 S HA -0.075 4.396 4.470 0.002 0.000 0.233 53 S C 1.486 176.104 174.600 0.030 0.000 1.006 53 S CA 0.627 58.843 58.200 0.027 0.000 0.957 53 S CB -0.429 62.779 63.200 0.014 0.000 0.773 53 S HN 0.800 nan 8.310 nan 0.000 0.507 54 K N 1.505 121.920 120.400 0.025 0.000 2.062 54 K HA 0.155 4.476 4.320 0.002 0.000 0.205 54 K C 2.522 179.141 176.600 0.032 0.000 1.051 54 K CA 1.044 57.346 56.287 0.026 0.000 0.941 54 K CB -0.440 32.071 32.500 0.019 0.000 0.719 54 K HN 0.463 nan 8.250 nan 0.000 0.440 55 A N 1.121 123.959 122.820 0.031 0.000 1.930 55 A HA -0.174 4.147 4.320 0.002 0.000 0.217 55 A C 2.074 179.688 177.584 0.050 0.000 1.175 55 A CA 1.344 53.400 52.037 0.031 0.000 0.627 55 A CB -0.357 18.658 19.000 0.025 0.000 0.815 55 A HN 0.229 nan 8.150 nan 0.000 0.443 56 M N -0.123 119.514 119.600 0.061 0.000 2.213 56 M HA -0.059 4.422 4.480 0.002 0.000 0.263 56 M C 2.187 178.538 176.300 0.086 0.000 1.062 56 M CA 1.995 57.345 55.300 0.083 0.000 1.105 56 M CB -0.718 31.932 32.600 0.083 0.000 1.385 56 M HN 0.359 nan 8.290 nan 0.000 0.417 57 S N 0.112 115.853 115.700 0.067 0.000 2.356 57 S HA -0.094 4.377 4.470 0.002 0.000 0.223 57 S C 1.883 176.532 174.600 0.082 0.000 1.032 57 S CA 1.446 59.688 58.200 0.069 0.000 1.005 57 S CB -0.348 62.882 63.200 0.049 0.000 0.867 57 S HN 0.528 nan 8.310 nan 0.000 0.449 58 I N 2.069 122.681 120.570 0.070 0.000 2.118 58 I HA -0.200 3.971 4.170 0.002 0.000 0.241 58 I C 2.464 178.656 176.117 0.125 0.000 1.070 58 I CA 1.535 62.882 61.300 0.078 0.000 1.327 58 I CB -1.425 36.600 38.000 0.042 0.000 1.034 58 I HN 0.392 nan 8.210 nan 0.000 0.405 59 M N 0.182 119.854 119.600 0.119 0.000 2.108 59 M HA -0.226 4.255 4.480 0.002 0.000 0.261 59 M C 2.064 178.496 176.300 0.220 0.000 1.066 59 M CA 1.609 57.016 55.300 0.178 0.000 1.107 59 M CB -1.751 30.934 32.600 0.141 0.000 1.356 59 M HN 0.322 nan 8.290 nan 0.000 0.406 60 N N 0.314 119.119 118.700 0.176 0.000 2.106 60 N HA -0.086 4.655 4.740 0.002 0.000 0.188 60 N C 1.591 177.194 175.510 0.156 0.000 1.029 60 N CA 1.815 54.978 53.050 0.187 0.000 0.848 60 N CB -0.053 38.540 38.487 0.176 0.000 1.007 60 N HN 0.200 nan 8.380 nan 0.000 0.423 61 S N -0.195 115.589 115.700 0.140 0.000 2.368 61 S HA -0.112 4.359 4.470 0.002 0.000 0.225 61 S C 1.599 176.280 174.600 0.134 0.000 1.030 61 S CA 0.873 59.144 58.200 0.118 0.000 0.999 61 S CB -0.584 62.681 63.200 0.108 0.000 0.844 61 S HN 0.473 nan 8.310 nan 0.000 0.459 62 F N 2.866 122.829 119.950 0.022 0.000 2.065 62 F HA -0.179 4.349 4.527 0.002 0.000 0.298 62 F C 2.133 177.923 175.800 -0.015 0.000 1.112 62 F CA 1.245 59.248 58.000 0.006 0.000 1.212 62 F CB -0.851 38.150 39.000 0.001 0.000 0.975 62 F HN -0.007 nan 8.300 nan 0.000 0.476 63 V N 1.214 120.981 119.914 -0.246 0.000 2.358 63 V HA -0.311 3.810 4.120 0.002 0.000 0.246 63 V C 2.323 178.229 176.094 -0.312 0.000 1.047 63 V CA 2.132 64.143 62.300 -0.482 0.000 1.035 63 V CB -0.905 30.570 31.823 -0.581 0.000 0.658 63 V HN 0.397 nan 8.190 nan 0.000 0.452 64 N N 0.341 118.972 118.700 -0.115 0.000 2.120 64 N HA -0.202 4.540 4.740 0.002 0.000 0.188 64 N C 1.697 177.223 175.510 0.027 0.000 1.024 64 N CA 1.871 54.922 53.050 0.001 0.000 0.852 64 N CB -0.412 38.102 38.487 0.047 0.000 1.003 64 N HN 0.588 nan 8.380 nan 0.000 0.424 65 D N 1.075 121.461 120.400 -0.022 0.000 2.103 65 D HA -0.118 4.523 4.640 0.002 0.000 0.190 65 D C 1.920 178.192 176.300 -0.045 0.000 0.997 65 D CA 0.985 54.979 54.000 -0.010 0.000 0.833 65 D CB -0.113 40.691 40.800 0.007 0.000 0.961 65 D HN -0.057 nan 8.370 nan 0.000 0.447 66 V N 0.151 119.956 119.914 -0.183 0.000 2.427 66 V HA -0.148 3.973 4.120 0.002 0.000 0.248 66 V C 2.195 178.226 176.094 -0.105 0.000 1.051 66 V CA 1.614 63.792 62.300 -0.203 0.000 1.048 66 V CB -0.790 30.773 31.823 -0.433 0.000 0.666 66 V HN 0.285 nan 8.190 nan 0.000 0.456 67 F N 1.526 121.353 119.950 -0.206 0.000 2.091 67 F HA -0.261 4.266 4.527 0.001 0.000 0.299 67 F C 2.363 178.113 175.800 -0.085 0.000 1.103 67 F CA 2.370 60.290 58.000 -0.134 0.000 1.228 67 F CB -0.097 38.846 39.000 -0.096 0.000 0.984 67 F HN 0.194 nan 8.300 nan 0.000 0.477 68 E N -0.032 120.317 120.200 0.249 0.000 2.072 68 E HA -0.182 4.169 4.350 0.002 0.000 0.191 68 E C 2.293 178.880 176.600 -0.022 0.000 0.985 68 E CA 1.156 57.647 56.400 0.152 0.000 0.801 68 E CB -0.158 29.638 29.700 0.160 0.000 0.750 68 E HN 0.429 nan 8.360 nan 0.000 0.452 69 R N 0.366 120.845 120.500 -0.035 0.000 2.081 69 R HA -0.110 4.231 4.340 0.002 0.000 0.235 69 R C 2.389 178.631 176.300 -0.096 0.000 1.131 69 R CA 1.168 57.236 56.100 -0.052 0.000 0.960 69 R CB -0.380 29.895 30.300 -0.041 0.000 0.856 69 R HN 0.240 nan 8.270 nan 0.000 0.436 70 I N 0.572 121.052 120.570 -0.149 0.000 2.252 70 I HA -0.202 3.969 4.170 0.002 0.000 0.245 70 I C 2.650 178.630 176.117 -0.228 0.000 1.102 70 I CA 1.117 62.309 61.300 -0.181 0.000 1.385 70 I CB -0.419 37.455 38.000 -0.210 0.000 1.064 70 I HN 0.145 nan 8.210 nan 0.000 0.414 71 A N 1.002 123.620 122.820 -0.337 0.000 1.933 71 A HA -0.106 4.215 4.320 0.002 0.000 0.218 71 A C 2.419 179.894 177.584 -0.182 0.000 1.175 71 A CA 1.832 53.667 52.037 -0.336 0.000 0.628 71 A CB -1.392 17.304 19.000 -0.506 0.000 0.814 71 A HN 0.460 nan 8.150 nan 0.000 0.444 72 G N -0.337 108.385 108.800 -0.130 0.000 2.459 72 G HA2 -0.226 3.735 3.960 0.002 0.000 0.217 72 G HA3 -0.226 3.735 3.960 0.002 0.000 0.217 72 G C 1.404 176.247 174.900 -0.096 0.000 1.183 72 G CA 0.942 45.995 45.100 -0.078 0.000 0.776 72 G HN 0.517 nan 8.290 nan 0.000 0.552 73 E N 0.874 121.014 120.200 -0.099 0.000 2.118 73 E HA -0.128 4.223 4.350 0.002 0.000 0.195 73 E C 2.937 179.455 176.600 -0.136 0.000 0.992 73 E CA 1.049 57.389 56.400 -0.099 0.000 0.804 73 E CB -0.389 29.267 29.700 -0.074 0.000 0.741 73 E HN 0.385 nan 8.360 nan 0.000 0.458 74 A N 1.199 123.934 122.820 -0.142 0.000 1.858 74 A HA -0.196 4.125 4.320 0.002 0.000 0.216 74 A C 2.415 179.894 177.584 -0.175 0.000 1.190 74 A CA 1.957 53.904 52.037 -0.151 0.000 0.617 74 A CB -0.872 18.034 19.000 -0.157 0.000 0.827 74 A HN 0.265 nan 8.150 nan 0.000 0.443 75 S N -0.694 114.911 115.700 -0.159 0.000 2.381 75 S HA -0.301 4.170 4.470 0.002 0.000 0.230 75 S C 2.219 176.720 174.600 -0.165 0.000 1.052 75 S CA 2.150 60.263 58.200 -0.145 0.000 1.068 75 S CB -0.366 62.796 63.200 -0.063 0.000 0.918 75 S HN 0.589 nan 8.310 nan 0.000 0.448 76 R N -0.058 120.309 120.500 -0.222 0.000 2.066 76 R HA 0.080 4.421 4.340 0.002 0.000 0.232 76 R C 2.498 178.318 176.300 -0.801 0.000 1.131 76 R CA 1.505 57.307 56.100 -0.497 0.000 0.955 76 R CB -0.461 29.535 30.300 -0.506 0.000 0.851 76 R HN 0.421 nan 8.270 nan 0.000 0.432 77 L N -0.047 120.900 121.223 -0.460 0.000 1.990 77 L HA -0.270 4.071 4.340 0.002 0.000 0.213 77 L C 2.566 179.341 176.870 -0.159 0.000 1.072 77 L CA 1.615 56.309 54.840 -0.244 0.000 0.755 77 L CB -0.552 41.437 42.059 -0.116 0.000 0.889 77 L HN 0.319 nan 8.230 nan 0.000 0.432 78 A N -1.056 121.650 122.820 -0.190 0.000 1.873 78 A HA -0.288 4.033 4.320 0.002 0.000 0.218 78 A C 2.109 179.603 177.584 -0.149 0.000 1.193 78 A CA 1.857 53.785 52.037 -0.181 0.000 0.629 78 A CB -0.947 17.895 19.000 -0.264 0.000 0.826 78 A HN 0.485 nan 8.150 nan 0.000 0.447 79 H N -1.438 117.559 119.070 -0.122 0.000 2.290 79 H HA -0.181 4.376 4.556 0.002 0.000 0.298 79 H C 2.053 177.420 175.328 0.066 0.000 1.087 79 H CA 1.914 57.929 56.048 -0.056 0.000 1.291 79 H CB -0.838 28.872 29.762 -0.087 0.000 1.369 79 H HN 0.774 nan 8.280 nan 0.000 0.492 80 Y N 0.680 121.047 120.300 0.112 0.000 2.228 80 Y HA -0.193 4.358 4.550 0.002 0.000 0.285 80 Y C 1.681 177.603 175.900 0.036 0.000 1.178 80 Y CA 0.568 58.702 58.100 0.057 0.000 1.202 80 Y CB 0.018 38.498 38.460 0.033 0.000 0.974 80 Y HN 0.239 nan 8.280 nan 0.000 0.527 81 N N 0.127 118.929 118.700 0.170 0.000 2.273 81 N HA 0.044 4.785 4.740 0.002 0.000 0.231 81 N C -0.301 175.244 175.510 0.059 0.000 1.134 81 N CA 0.130 53.235 53.050 0.092 0.000 0.856 81 N CB 0.535 39.057 38.487 0.058 0.000 1.068 81 N HN 0.095 nan 8.380 nan 0.000 0.510 82 K N 0.555 121.001 120.400 0.078 0.000 3.012 82 K HA -0.195 4.126 4.320 0.002 0.000 0.259 82 K C -0.565 176.046 176.600 0.019 0.000 0.989 82 K CA 0.679 57.002 56.287 0.060 0.000 0.728 82 K CB -0.939 31.592 32.500 0.051 0.000 1.260 82 K HN 0.192 nan 8.250 nan 0.000 0.480 83 R N -0.008 120.482 120.500 -0.016 0.000 2.294 83 R HA 0.214 4.555 4.340 0.002 0.000 0.319 83 R C 0.958 177.202 176.300 -0.093 0.000 0.984 83 R CA 0.118 56.190 56.100 -0.046 0.000 0.861 83 R CB 1.519 31.787 30.300 -0.053 0.000 1.104 83 R HN 0.295 nan 8.270 nan 0.000 0.451 84 S N -0.005 115.655 115.700 -0.067 0.000 2.548 84 S HA 0.030 4.501 4.470 0.002 0.000 0.215 84 S C 0.556 175.104 174.600 -0.088 0.000 0.976 84 S CA -0.061 58.091 58.200 -0.079 0.000 0.908 84 S CB 0.309 63.489 63.200 -0.033 0.000 0.781 84 S HN 0.442 nan 8.310 nan 0.000 0.519 85 T N 2.605 117.112 114.554 -0.079 0.000 2.797 85 T HA 0.545 4.896 4.350 0.002 0.000 0.279 85 T C -0.366 174.279 174.700 -0.091 0.000 0.991 85 T CA -0.514 61.543 62.100 -0.072 0.000 0.979 85 T CB 1.402 70.242 68.868 -0.046 0.000 0.943 85 T HN 0.198 nan 8.240 nan 0.000 0.444 86 I N 4.156 124.669 120.570 -0.094 0.000 2.301 86 I HA 0.218 4.389 4.170 0.002 0.000 0.292 86 I C 1.382 177.452 176.117 -0.079 0.000 1.046 86 I CA -0.368 60.871 61.300 -0.100 0.000 1.282 86 I CB 0.737 38.668 38.000 -0.115 0.000 1.409 86 I HN 0.767 nan 8.210 nan 0.000 0.484 87 T N 1.044 115.556 114.554 -0.070 0.000 2.902 87 T HA 0.170 4.522 4.350 0.002 0.000 0.287 87 T C 1.305 175.965 174.700 -0.066 0.000 1.048 87 T CA -0.036 62.030 62.100 -0.058 0.000 0.941 87 T CB 1.206 70.049 68.868 -0.041 0.000 1.432 87 T HN 0.530 nan 8.240 nan 0.000 0.586 88 S N -1.016 114.650 115.700 -0.056 0.000 2.489 88 S HA -0.004 4.467 4.470 0.002 0.000 0.228 88 S C 2.046 176.615 174.600 -0.052 0.000 0.995 88 S CA 0.159 58.322 58.200 -0.061 0.000 0.934 88 S CB -0.578 62.590 63.200 -0.053 0.000 0.771 88 S HN 0.690 nan 8.310 nan 0.000 0.522 89 R N 0.928 121.402 120.500 -0.043 0.000 2.092 89 R HA -0.021 4.320 4.340 0.002 0.000 0.231 89 R C 2.007 178.280 176.300 -0.046 0.000 1.119 89 R CA 1.475 57.553 56.100 -0.037 0.000 0.970 89 R CB -0.129 30.154 30.300 -0.028 0.000 0.864 89 R HN 0.384 nan 8.270 nan 0.000 0.440 90 E N 0.466 120.630 120.200 -0.059 0.000 2.031 90 E HA -0.154 4.197 4.350 0.002 0.000 0.193 90 E C 1.826 178.377 176.600 -0.082 0.000 0.994 90 E CA 1.063 57.420 56.400 -0.073 0.000 0.800 90 E CB -0.134 29.511 29.700 -0.092 0.000 0.752 90 E HN 0.227 nan 8.360 nan 0.000 0.447 91 I N 1.016 121.531 120.570 -0.092 0.000 2.248 91 I HA -0.308 3.863 4.170 0.002 0.000 0.248 91 I C 2.416 178.485 176.117 -0.080 0.000 1.107 91 I CA 1.531 62.769 61.300 -0.103 0.000 1.373 91 I CB -1.037 36.897 38.000 -0.110 0.000 1.055 91 I HN 0.288 nan 8.210 nan 0.000 0.418 92 Q N 0.679 120.442 119.800 -0.061 0.000 2.020 92 Q HA -0.157 4.184 4.340 0.002 0.000 0.198 92 Q C 2.160 178.136 176.000 -0.040 0.000 0.974 92 Q CA 2.349 58.124 55.803 -0.046 0.000 0.829 92 Q CB 0.045 28.762 28.738 -0.035 0.000 0.894 92 Q HN 0.427 nan 8.270 nan 0.000 0.433 93 T N 0.920 115.452 114.554 -0.037 0.000 2.746 93 T HA -0.138 4.213 4.350 0.002 0.000 0.267 93 T C 1.843 176.523 174.700 -0.033 0.000 1.039 93 T CA 1.157 63.240 62.100 -0.028 0.000 1.142 93 T CB -0.504 68.352 68.868 -0.020 0.000 0.866 93 T HN 0.478 nan 8.240 nan 0.000 0.444 94 A N 1.132 123.921 122.820 -0.051 0.000 1.917 94 A HA -0.123 4.198 4.320 0.002 0.000 0.219 94 A C 2.584 180.137 177.584 -0.052 0.000 1.182 94 A CA 1.747 53.748 52.037 -0.061 0.000 0.633 94 A CB -1.138 17.806 19.000 -0.093 0.000 0.819 94 A HN 0.383 nan 8.150 nan 0.000 0.448 95 V N -0.358 119.525 119.914 -0.052 0.000 2.515 95 V HA -0.205 3.916 4.120 0.002 0.000 0.250 95 V C 2.600 178.679 176.094 -0.025 0.000 1.058 95 V CA 2.034 64.309 62.300 -0.042 0.000 1.064 95 V CB -0.768 31.030 31.823 -0.041 0.000 0.675 95 V HN 0.508 nan 8.190 nan 0.000 0.461 96 R N -0.513 119.974 120.500 -0.023 0.000 2.090 96 R HA 0.032 4.373 4.340 0.002 0.000 0.228 96 R C 2.256 178.551 176.300 -0.009 0.000 1.110 96 R CA 1.012 57.103 56.100 -0.015 0.000 0.973 96 R CB -0.267 30.025 30.300 -0.015 0.000 0.869 96 R HN 0.411 nan 8.270 nan 0.000 0.440 97 L N 0.278 121.496 121.223 -0.009 0.000 2.093 97 L HA -0.154 4.187 4.340 0.002 0.000 0.208 97 L C 2.295 179.164 176.870 -0.001 0.000 1.085 97 L CA 0.830 55.669 54.840 -0.001 0.000 0.755 97 L CB -0.182 41.879 42.059 0.003 0.000 0.904 97 L HN 0.166 nan 8.230 nan 0.000 0.435 98 L N -0.941 120.277 121.223 -0.009 0.000 2.168 98 L HA 0.120 4.461 4.340 0.002 0.000 0.203 98 L C 0.787 177.659 176.870 0.003 0.000 1.078 98 L CA 0.874 55.711 54.840 -0.007 0.000 0.780 98 L CB 0.271 42.317 42.059 -0.021 0.000 0.939 98 L HN -0.051 nan 8.230 nan 0.000 0.451 99 L N 0.696 121.921 121.223 0.003 0.000 2.379 99 L HA 0.392 4.733 4.340 0.002 0.000 0.269 99 L C -2.070 174.808 176.870 0.014 0.000 1.084 99 L CA -2.095 52.754 54.840 0.015 0.000 0.802 99 L CB 0.135 42.205 42.059 0.018 0.000 1.175 99 L HN -0.012 nan 8.230 nan 0.000 0.448 100 P HA 0.167 nan 4.420 nan 0.000 0.277 100 P C 0.754 178.060 177.300 0.010 0.000 1.240 100 P CA -0.217 62.892 63.100 0.015 0.000 0.798 100 P CB 1.034 32.747 31.700 0.021 0.000 0.979 101 G N 2.229 111.029 108.800 0.000 0.000 3.824 101 G HA2 -0.392 3.569 3.960 0.002 0.000 0.280 101 G HA3 -0.392 3.569 3.960 0.002 0.000 0.280 101 G C 1.276 176.162 174.900 -0.025 0.000 0.963 101 G CA 1.088 46.181 45.100 -0.012 0.000 0.865 101 G HN 0.550 nan 8.290 nan 0.000 1.379 102 E N 0.338 120.530 120.200 -0.013 0.000 2.072 102 E HA 0.065 4.416 4.350 0.002 0.000 0.190 102 E C 2.936 179.546 176.600 0.017 0.000 0.982 102 E CA 0.602 56.983 56.400 -0.032 0.000 0.803 102 E CB -0.318 29.395 29.700 0.023 0.000 0.755 102 E HN 0.568 nan 8.360 nan 0.000 0.453 103 L N 0.592 121.855 121.223 0.067 0.000 2.079 103 L HA -0.190 4.151 4.340 0.002 0.000 0.210 103 L C 2.508 179.415 176.870 0.062 0.000 1.081 103 L CA 1.168 56.066 54.840 0.097 0.000 0.752 103 L CB -0.502 41.604 42.059 0.079 0.000 0.896 103 L HN 0.062 nan 8.230 nan 0.000 0.433 104 A N 0.144 122.976 122.820 0.019 0.000 1.858 104 A HA -0.224 4.097 4.320 0.002 0.000 0.216 104 A C 2.331 179.903 177.584 -0.020 0.000 1.190 104 A CA 1.712 53.749 52.037 -0.000 0.000 0.617 104 A CB -0.385 18.608 19.000 -0.011 0.000 0.827 104 A HN 0.288 nan 8.150 nan 0.000 0.443 105 K N -1.145 119.213 120.400 -0.071 0.000 2.044 105 K HA -0.193 4.128 4.320 0.002 0.000 0.210 105 K C 2.088 178.619 176.600 -0.116 0.000 1.049 105 K CA 1.692 57.901 56.287 -0.131 0.000 0.927 105 K CB -0.420 31.941 32.500 -0.231 0.000 0.713 105 K HN 0.606 nan 8.250 nan 0.000 0.443 106 H N 0.077 119.147 119.070 -0.000 0.000 2.326 106 H HA -0.017 4.540 4.556 0.002 0.000 0.301 106 H C 2.186 177.512 175.328 -0.003 0.000 1.081 106 H CA 1.399 57.447 56.048 -0.000 0.000 1.334 106 H CB -0.376 29.387 29.762 0.003 0.000 1.385 106 H HN 0.263 nan 8.280 nan 0.000 0.504 107 A N 0.909 123.801 122.820 0.121 0.000 1.873 107 A HA -0.164 4.157 4.320 0.002 0.000 0.218 107 A C 2.887 180.488 177.584 0.029 0.000 1.193 107 A CA 2.018 54.090 52.037 0.058 0.000 0.629 107 A CB -1.094 17.926 19.000 0.034 0.000 0.826 107 A HN 0.205 nan 8.150 nan 0.000 0.447 108 V N -0.140 119.782 119.914 0.014 0.000 2.250 108 V HA -0.308 3.813 4.120 0.002 0.000 0.250 108 V C 2.873 178.972 176.094 0.009 0.000 1.060 108 V CA 2.648 64.948 62.300 -0.001 0.000 1.030 108 V CB -1.028 30.788 31.823 -0.012 0.000 0.643 108 V HN 0.746 nan 8.190 nan 0.000 0.445 109 S N -0.636 115.078 115.700 0.022 0.000 2.359 109 S HA -0.290 4.181 4.470 0.002 0.000 0.222 109 S C 1.987 176.608 174.600 0.035 0.000 1.038 109 S CA 2.132 60.352 58.200 0.034 0.000 1.051 109 S CB -0.438 62.800 63.200 0.063 0.000 0.944 109 S HN 0.693 nan 8.310 nan 0.000 0.433 110 E N 0.052 120.279 120.200 0.044 0.000 2.204 110 E HA -0.083 4.268 4.350 0.002 0.000 0.195 110 E C 2.113 178.720 176.600 0.013 0.000 0.990 110 E CA 0.971 57.388 56.400 0.029 0.000 0.821 110 E CB -0.585 29.131 29.700 0.027 0.000 0.750 110 E HN 0.703 nan 8.360 nan 0.000 0.477 111 G N 0.886 109.690 108.800 0.006 0.000 2.404 111 G HA2 -0.189 3.772 3.960 0.002 0.000 0.213 111 G HA3 -0.189 3.772 3.960 0.002 0.000 0.213 111 G C 1.670 176.566 174.900 -0.006 0.000 1.189 111 G CA 1.061 46.155 45.100 -0.010 0.000 0.796 111 G HN 0.178 nan 8.290 nan 0.000 0.532 112 T N 0.911 115.465 114.554 -0.000 0.000 2.684 112 T HA -0.148 4.203 4.350 0.002 0.000 0.267 112 T C 2.180 176.889 174.700 0.015 0.000 1.036 112 T CA 1.610 63.713 62.100 0.005 0.000 1.148 112 T CB -0.217 68.655 68.868 0.006 0.000 0.863 112 T HN 0.378 nan 8.240 nan 0.000 0.436 113 K N 1.390 121.801 120.400 0.018 0.000 2.001 113 K HA -0.151 4.170 4.320 0.002 0.000 0.214 113 K C 2.562 179.181 176.600 0.031 0.000 1.050 113 K CA 1.633 57.934 56.287 0.024 0.000 0.934 113 K CB -0.485 32.029 32.500 0.023 0.000 0.718 113 K HN 0.293 nan 8.250 nan 0.000 0.443 114 A N 0.711 123.547 122.820 0.026 0.000 1.978 114 A HA -0.100 4.221 4.320 0.002 0.000 0.220 114 A C 2.264 179.884 177.584 0.059 0.000 1.170 114 A CA 1.683 53.741 52.037 0.035 0.000 0.636 114 A CB -0.520 18.488 19.000 0.013 0.000 0.810 114 A HN 0.229 nan 8.150 nan 0.000 0.448 115 V N -0.422 119.516 119.914 0.039 0.000 2.270 115 V HA -0.213 3.908 4.120 0.002 0.000 0.245 115 V C 2.740 178.902 176.094 0.115 0.000 1.043 115 V CA 2.423 64.761 62.300 0.062 0.000 1.014 115 V CB -1.332 30.502 31.823 0.018 0.000 0.645 115 V HN 0.607 nan 8.190 nan 0.000 0.447 116 T N -0.119 114.477 114.554 0.070 0.000 2.624 116 T HA -0.347 4.004 4.350 0.002 0.000 0.268 116 T C 1.931 176.671 174.700 0.068 0.000 1.041 116 T CA 2.205 64.340 62.100 0.059 0.000 1.159 116 T CB -0.327 68.563 68.868 0.037 0.000 0.863 116 T HN 0.417 nan 8.240 nan 0.000 0.434 117 K N -0.240 120.202 120.400 0.070 0.000 2.020 117 K HA -0.219 4.102 4.320 0.002 0.000 0.212 117 K C 2.236 178.888 176.600 0.087 0.000 1.050 117 K CA 1.844 58.170 56.287 0.066 0.000 0.929 117 K CB -0.438 32.101 32.500 0.066 0.000 0.714 117 K HN 0.453 nan 8.250 nan 0.000 0.443 118 Y N 1.590 121.891 120.300 0.001 0.000 2.114 118 Y HA -0.276 4.275 4.550 0.001 0.000 0.282 118 Y C 2.415 178.315 175.900 0.000 0.000 1.165 118 Y CA 2.662 60.763 58.100 0.001 0.000 1.148 118 Y CB -0.631 37.829 38.460 -0.000 0.000 0.972 118 Y HN 0.316 nan 8.280 nan 0.000 0.504 119 T N -2.783 111.819 114.554 0.082 0.000 3.023 119 T HA -0.098 4.253 4.350 0.002 0.000 0.266 119 T C 1.996 176.662 174.700 -0.056 0.000 1.093 119 T CA 0.909 63.002 62.100 -0.013 0.000 1.129 119 T CB -0.845 68.073 68.868 0.084 0.000 0.899 119 T HN 0.452 nan 8.240 nan 0.000 0.491 120 S N 1.676 117.358 115.700 -0.031 0.000 2.453 120 S HA 0.372 4.843 4.470 0.002 0.000 0.231 120 S C 1.220 175.786 174.600 -0.057 0.000 1.005 120 S CA 0.036 58.218 58.200 -0.030 0.000 0.949 120 S CB -0.767 62.428 63.200 -0.008 0.000 0.774 120 S HN 0.830 nan 8.310 nan 0.000 0.510 121 A N 1.737 124.499 122.820 -0.097 0.000 2.445 121 A HA 0.557 4.878 4.320 0.002 0.000 0.242 121 A C 0.471 177.984 177.584 -0.119 0.000 1.075 121 A CA -0.082 51.887 52.037 -0.113 0.000 0.777 121 A CB -0.097 18.810 19.000 -0.156 0.000 1.013 121 A HN 0.603 nan 8.150 nan 0.000 0.493 122 K N 0.000 120.348 120.400 -0.086 0.000 2.780 122 K HA 0.000 4.321 4.320 0.002 0.000 0.191 122 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 122 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543