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 1dsx_1_A DATA FIRST_RESID 33 DATA SEQUENCE ERVVINISGL RFEVQLKTLA QFPETLLGDP KKRMRYFDPL RNEYFFDRNR DATA SEQUENCE PSFDAILYYY QSGGRLRRPV NVPLDIFSEE IRFYELG 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.634 176.600 0.057 0.000 1.382 33 E CA 0.000 56.427 56.400 0.045 0.000 0.976 33 E CB 0.000 29.721 29.700 0.036 0.000 0.812 34 R N 0.646 121.189 120.500 0.073 0.000 2.637 34 R HA 0.774 5.115 4.340 0.000 0.000 0.291 34 R C -1.411 174.966 176.300 0.128 0.000 0.963 34 R CA -0.877 55.278 56.100 0.091 0.000 0.901 34 R CB 2.219 32.570 30.300 0.086 0.000 1.160 34 R HN 0.036 nan 8.270 nan 0.000 0.457 35 V N 4.104 124.112 119.914 0.157 0.000 2.581 35 V HA 0.401 4.521 4.120 0.000 0.000 0.303 35 V C -0.629 175.618 176.094 0.256 0.000 1.041 35 V CA -0.706 61.739 62.300 0.242 0.000 0.907 35 V CB 2.144 34.129 31.823 0.270 0.000 0.994 35 V HN 0.487 nan 8.190 nan 0.000 0.442 36 V N 6.537 126.630 119.914 0.298 0.000 2.407 36 V HA 0.481 4.601 4.120 0.000 0.000 0.278 36 V C -0.141 176.174 176.094 0.368 0.000 1.037 36 V CA -0.315 62.149 62.300 0.272 0.000 0.900 36 V CB 1.406 33.343 31.823 0.192 0.000 0.983 36 V HN 0.611 nan 8.190 nan 0.000 0.459 37 I N 4.668 125.438 120.570 0.334 0.000 2.382 37 I HA 0.380 4.551 4.170 0.000 0.000 0.286 37 I C -0.212 176.050 176.117 0.241 0.000 1.002 37 I CA -0.358 61.131 61.300 0.316 0.000 1.135 37 I CB 1.537 39.652 38.000 0.191 0.000 1.288 37 I HN 0.504 nan 8.210 nan 0.000 0.448 38 N N 8.394 127.220 118.700 0.210 0.000 2.546 38 N HA 0.306 5.046 4.740 0.000 0.000 0.238 38 N C -0.916 174.541 175.510 -0.087 0.000 0.984 38 N CA -0.457 52.680 53.050 0.146 0.000 0.935 38 N CB 0.903 39.555 38.487 0.276 0.000 1.122 38 N HN 0.377 nan 8.380 nan 0.000 0.510 39 I N 2.724 123.254 120.570 -0.067 0.000 2.282 39 I HA 0.123 4.293 4.170 0.000 0.000 0.290 39 I C 0.525 176.567 176.117 -0.125 0.000 1.090 39 I CA -0.171 61.016 61.300 -0.188 0.000 1.231 39 I CB -0.372 37.530 38.000 -0.163 0.000 1.434 39 I HN 0.503 nan 8.210 nan 0.000 0.487 40 S N 4.902 120.407 115.700 -0.325 0.000 3.549 40 S HA -0.210 4.260 4.470 0.000 0.000 0.366 40 S C 1.348 176.025 174.600 0.129 0.000 1.012 40 S CA 1.009 59.192 58.200 -0.029 0.000 1.141 40 S CB -1.182 62.023 63.200 0.008 0.000 0.910 40 S HN 1.234 nan 8.310 nan 0.000 0.471 41 G N -1.323 107.594 108.800 0.195 0.000 2.232 41 G HA2 -0.245 3.715 3.960 0.000 0.000 0.226 41 G HA3 -0.245 3.715 3.960 0.000 0.000 0.226 41 G C -0.183 174.773 174.900 0.094 0.000 0.996 41 G CA 0.010 45.210 45.100 0.167 0.000 0.626 41 G HN 0.970 nan 8.290 nan 0.000 0.509 42 L N 2.453 123.722 121.223 0.077 0.000 2.257 42 L HA 0.715 5.055 4.340 0.000 0.000 0.290 42 L C 0.572 177.440 176.870 -0.003 0.000 1.044 42 L CA -0.860 53.988 54.840 0.013 0.000 0.810 42 L CB 0.631 42.723 42.059 0.055 0.000 1.193 42 L HN 0.230 nan 8.230 nan 0.000 0.425 43 R N 4.904 125.345 120.500 -0.099 0.000 2.265 43 R HA 0.473 4.813 4.340 0.000 0.000 0.319 43 R C -1.295 174.880 176.300 -0.209 0.000 1.006 43 R CA -0.331 55.748 56.100 -0.035 0.000 0.880 43 R CB 0.922 31.232 30.300 0.016 0.000 1.077 43 R HN 0.419 nan 8.270 nan 0.000 0.454 44 F N 0.963 120.965 119.950 0.087 0.000 2.508 44 F HA 0.334 4.862 4.527 0.000 0.000 0.325 44 F C 0.380 176.262 175.800 0.136 0.000 1.090 44 F CA -0.714 57.369 58.000 0.138 0.000 0.945 44 F CB 1.914 41.058 39.000 0.241 0.000 1.156 44 F HN 0.287 nan 8.300 nan 0.000 0.463 45 E N 2.045 122.415 120.200 0.282 0.000 2.191 45 E HA 0.601 4.951 4.350 0.000 0.000 0.263 45 E C -1.471 175.243 176.600 0.189 0.000 0.881 45 E CA -0.783 55.738 56.400 0.202 0.000 0.757 45 E CB 2.953 32.732 29.700 0.133 0.000 1.147 45 E HN 0.383 nan 8.360 nan 0.000 0.414 46 V N 2.989 123.000 119.914 0.161 0.000 2.888 46 V HA 0.207 4.327 4.120 0.000 0.000 0.309 46 V C -1.218 174.922 176.094 0.077 0.000 1.114 46 V CA -0.630 61.738 62.300 0.112 0.000 0.940 46 V CB 2.226 34.100 31.823 0.085 0.000 1.021 46 V HN 0.666 nan 8.190 nan 0.000 0.426 47 Q N 4.028 123.862 119.800 0.056 0.000 2.364 47 Q HA 0.190 4.530 4.340 0.000 0.000 0.267 47 Q C 0.812 176.823 176.000 0.019 0.000 0.999 47 Q CA -0.254 55.574 55.803 0.042 0.000 0.886 47 Q CB 1.216 29.974 28.738 0.034 0.000 1.243 47 Q HN 0.741 nan 8.270 nan 0.000 0.415 48 L N 4.094 125.332 121.223 0.024 0.000 2.131 48 L HA -0.211 4.130 4.340 0.000 0.000 0.210 48 L C 2.107 178.973 176.870 -0.007 0.000 1.092 48 L CA 1.990 56.834 54.840 0.006 0.000 0.759 48 L CB -0.418 41.656 42.059 0.026 0.000 0.903 48 L HN 0.745 nan 8.230 nan 0.000 0.435 49 K N -1.441 118.959 120.400 -0.000 0.000 2.057 49 K HA -0.161 4.159 4.320 0.000 0.000 0.207 49 K C 1.705 178.299 176.600 -0.010 0.000 1.049 49 K CA 1.943 58.224 56.287 -0.009 0.000 0.931 49 K CB -0.776 31.719 32.500 -0.008 0.000 0.714 49 K HN 0.127 nan 8.250 nan 0.000 0.440 50 T N 2.112 116.668 114.554 0.004 0.000 2.746 50 T HA -0.053 4.297 4.350 0.000 0.000 0.267 50 T C 1.881 176.633 174.700 0.087 0.000 1.039 50 T CA 1.394 63.517 62.100 0.039 0.000 1.142 50 T CB -0.216 68.680 68.868 0.046 0.000 0.866 50 T HN 0.152 nan 8.240 nan 0.000 0.444 51 L N 0.771 121.969 121.223 -0.042 0.000 2.093 51 L HA 0.015 4.355 4.340 0.000 0.000 0.208 51 L C 3.041 179.961 176.870 0.083 0.000 1.085 51 L CA 0.996 55.751 54.840 -0.142 0.000 0.755 51 L CB -0.697 41.188 42.059 -0.289 0.000 0.904 51 L HN 0.224 nan 8.230 nan 0.000 0.435 52 A N -0.352 122.482 122.820 0.024 0.000 2.076 52 A HA -0.237 4.083 4.320 0.000 0.000 0.220 52 A C 2.194 179.760 177.584 -0.031 0.000 1.160 52 A CA 1.321 53.365 52.037 0.012 0.000 0.653 52 A CB -0.424 18.568 19.000 -0.014 0.000 0.801 52 A HN 0.505 nan 8.150 nan 0.000 0.455 53 Q N -1.535 118.205 119.800 -0.099 0.000 2.181 53 Q HA -0.119 4.222 4.340 0.000 0.000 0.205 53 Q C -0.460 175.176 176.000 -0.608 0.000 0.980 53 Q CA 0.905 56.468 55.803 -0.401 0.000 0.862 53 Q CB -0.132 28.241 28.738 -0.609 0.000 0.905 53 Q HN 0.749 nan 8.270 nan 0.000 0.429 54 F N 0.566 120.590 119.950 0.124 0.000 2.363 54 F HA 0.250 4.777 4.527 0.000 0.000 0.366 54 F C -1.739 174.137 175.800 0.127 0.000 1.083 54 F CA -2.253 55.823 58.000 0.126 0.000 1.176 54 F CB 1.437 40.538 39.000 0.168 0.000 1.432 54 F HN -0.058 nan 8.300 nan 0.000 0.482 55 P HA -0.067 nan 4.420 nan 0.000 0.236 55 P C 0.419 177.787 177.300 0.114 0.000 1.177 55 P CA 1.014 64.184 63.100 0.116 0.000 0.773 55 P CB 0.313 32.046 31.700 0.056 0.000 0.878 56 E N -0.002 120.281 120.200 0.137 0.000 2.479 56 E HA 0.043 4.393 4.350 0.000 0.000 0.193 56 E C 0.706 177.355 176.600 0.082 0.000 1.049 56 E CA 0.170 56.625 56.400 0.093 0.000 0.870 56 E CB 0.029 29.779 29.700 0.082 0.000 0.944 56 E HN 0.346 nan 8.360 nan 0.000 0.492 57 T N -2.400 112.233 114.554 0.132 0.000 2.912 57 T HA 0.263 4.613 4.350 0.000 0.000 0.280 57 T C 1.106 175.859 174.700 0.088 0.000 0.989 57 T CA -0.795 61.365 62.100 0.100 0.000 0.995 57 T CB 1.783 70.760 68.868 0.182 0.000 1.077 57 T HN 0.001 nan 8.240 nan 0.000 0.531 58 L N 0.425 121.672 121.223 0.039 0.000 1.989 58 L HA -0.003 4.337 4.340 0.000 0.000 0.211 58 L C 2.387 179.304 176.870 0.077 0.000 1.071 58 L CA 1.512 56.365 54.840 0.022 0.000 0.749 58 L CB -0.474 41.520 42.059 -0.109 0.000 0.890 58 L HN 0.714 nan 8.230 nan 0.000 0.431 59 L N -0.718 120.560 121.223 0.091 0.000 2.376 59 L HA -0.051 4.289 4.340 0.000 0.000 0.219 59 L C 2.223 179.076 176.870 -0.028 0.000 1.133 59 L CA 0.761 55.593 54.840 -0.013 0.000 0.816 59 L CB -0.657 41.317 42.059 -0.142 0.000 0.933 59 L HN 0.375 nan 8.230 nan 0.000 0.449 60 G N -1.775 107.087 108.800 0.103 0.000 3.042 60 G HA2 -0.095 3.865 3.960 0.000 0.000 0.212 60 G HA3 -0.095 3.865 3.960 0.000 0.000 0.212 60 G C 0.026 174.974 174.900 0.079 0.000 1.166 60 G CA -0.112 45.059 45.100 0.119 0.000 0.767 60 G HN 0.134 nan 8.290 nan 0.000 0.546 61 D N -0.081 120.360 120.400 0.068 0.000 2.381 61 D HA 0.326 4.966 4.640 0.000 0.000 0.235 61 D C -1.616 174.717 176.300 0.054 0.000 1.068 61 D CA -2.290 51.745 54.000 0.058 0.000 0.832 61 D CB 2.494 43.331 40.800 0.062 0.000 1.101 61 D HN -0.126 nan 8.370 nan 0.000 0.515 62 P HA -0.154 nan 4.420 nan 0.000 0.216 62 P C 1.167 178.507 177.300 0.066 0.000 1.150 62 P CA 1.144 64.272 63.100 0.047 0.000 0.837 62 P CB 0.447 32.164 31.700 0.027 0.000 0.786 63 K N 0.611 121.045 120.400 0.057 0.000 2.057 63 K HA -0.128 4.192 4.320 0.000 0.000 0.207 63 K C 1.875 178.528 176.600 0.089 0.000 1.049 63 K CA 1.746 58.070 56.287 0.060 0.000 0.931 63 K CB -0.559 31.968 32.500 0.044 0.000 0.714 63 K HN -0.001 nan 8.250 nan 0.000 0.440 64 K N -0.044 120.418 120.400 0.103 0.000 2.031 64 K HA -0.089 4.232 4.320 0.000 0.000 0.205 64 K C 2.127 178.884 176.600 0.262 0.000 1.049 64 K CA 1.565 57.942 56.287 0.150 0.000 0.939 64 K CB -0.206 32.362 32.500 0.115 0.000 0.717 64 K HN 0.241 nan 8.250 nan 0.000 0.438 65 R N 0.648 121.291 120.500 0.238 0.000 2.189 65 R HA -0.044 4.297 4.340 0.000 0.000 0.223 65 R C 2.072 178.672 176.300 0.500 0.000 1.092 65 R CA 1.145 57.451 56.100 0.344 0.000 0.989 65 R CB -0.375 29.948 30.300 0.039 0.000 0.876 65 R HN 0.032 nan 8.270 nan 0.000 0.457 66 M N 1.766 121.567 119.600 0.336 0.000 2.267 66 M HA -0.055 4.426 4.480 0.000 0.000 0.263 66 M C 1.774 178.199 176.300 0.210 0.000 1.063 66 M CA 1.496 56.961 55.300 0.276 0.000 1.090 66 M CB -0.215 32.462 32.600 0.128 0.000 1.392 66 M HN 0.116 nan 8.290 nan 0.000 0.422 67 R N -1.725 118.840 120.500 0.108 0.000 2.193 67 R HA -0.149 4.191 4.340 0.000 0.000 0.229 67 R C 0.750 176.843 176.300 -0.345 0.000 1.110 67 R CA 1.286 57.295 56.100 -0.151 0.000 0.988 67 R CB -0.272 29.839 30.300 -0.315 0.000 0.871 67 R HN 0.471 nan 8.270 nan 0.000 0.458 68 Y N -1.883 118.502 120.300 0.141 0.000 2.531 68 Y HA 0.165 4.716 4.550 0.000 0.000 0.249 68 Y C 0.130 176.098 175.900 0.113 0.000 1.168 68 Y CA -0.902 57.204 58.100 0.011 0.000 1.226 68 Y CB 0.310 38.545 38.460 -0.375 0.000 1.177 68 Y HN -0.109 nan 8.280 nan 0.000 0.527 69 F N 2.091 122.095 119.950 0.090 0.000 2.399 69 F HA 0.297 4.824 4.527 0.000 0.000 0.342 69 F C -0.062 175.653 175.800 -0.141 0.000 1.106 69 F CA -0.926 56.961 58.000 -0.189 0.000 1.196 69 F CB 0.666 39.503 39.000 -0.271 0.000 1.163 69 F HN -0.070 nan 8.300 nan 0.000 0.547 70 D N 7.888 127.697 120.400 -0.985 0.000 2.461 70 D HA 0.328 4.968 4.640 0.000 0.000 0.240 70 D C -2.020 173.680 176.300 -1.000 0.000 1.094 70 D CA -2.598 50.978 54.000 -0.706 0.000 0.868 70 D CB 1.675 42.216 40.800 -0.432 0.000 1.062 70 D HN 0.172 nan 8.370 nan 0.000 0.530 71 P HA -0.104 nan 4.420 nan 0.000 0.218 71 P C 1.709 178.892 177.300 -0.196 0.000 1.149 71 P CA 0.708 63.643 63.100 -0.275 0.000 0.817 71 P CB 0.479 32.184 31.700 0.008 0.000 0.785 72 L N -0.675 120.432 121.223 -0.193 0.000 2.027 72 L HA -0.075 4.266 4.340 0.000 0.000 0.206 72 L C 2.732 179.523 176.870 -0.132 0.000 1.074 72 L CA 1.591 56.354 54.840 -0.129 0.000 0.745 72 L CB -0.816 41.172 42.059 -0.119 0.000 0.898 72 L HN -0.106 nan 8.230 nan 0.000 0.433 73 R N -0.179 120.206 120.500 -0.192 0.000 2.246 73 R HA 0.026 4.366 4.340 0.000 0.000 0.199 73 R C 0.338 176.543 176.300 -0.158 0.000 0.984 73 R CA 0.132 56.141 56.100 -0.150 0.000 1.015 73 R CB -0.167 30.047 30.300 -0.143 0.000 0.930 73 R HN 0.405 nan 8.270 nan 0.000 0.475 74 N N 1.776 120.305 118.700 -0.284 0.000 2.708 74 N HA -0.185 4.555 4.740 0.000 0.000 0.255 74 N C -1.263 174.174 175.510 -0.122 0.000 1.046 74 N CA 0.729 53.672 53.050 -0.179 0.000 0.715 74 N CB -0.454 38.062 38.487 0.048 0.000 0.895 74 N HN 0.579 nan 8.380 nan 0.000 0.545 75 E N -0.171 119.784 120.200 -0.408 0.000 2.423 75 E HA 0.315 4.665 4.350 0.000 0.000 0.280 75 E C -1.504 174.930 176.600 -0.277 0.000 1.030 75 E CA -0.922 55.401 56.400 -0.128 0.000 0.812 75 E CB 0.683 30.395 29.700 0.020 0.000 1.313 75 E HN 0.163 nan 8.360 nan 0.000 0.456 76 Y N 0.533 120.949 120.300 0.194 0.000 2.334 76 Y HA 0.543 5.093 4.550 0.000 0.000 0.328 76 Y C -0.664 175.309 175.900 0.122 0.000 1.130 76 Y CA -0.666 57.548 58.100 0.191 0.000 1.163 76 Y CB 1.329 39.980 38.460 0.317 0.000 1.207 76 Y HN 0.473 nan 8.280 nan 0.000 0.471 77 F N 3.776 123.692 119.950 -0.057 0.000 2.518 77 F HA 0.621 5.148 4.527 0.000 0.000 0.323 77 F C -1.942 173.691 175.800 -0.279 0.000 1.129 77 F CA -1.435 56.523 58.000 -0.070 0.000 0.920 77 F CB 0.673 39.641 39.000 -0.054 0.000 1.160 77 F HN 0.276 nan 8.300 nan 0.000 0.440 78 F N 4.232 123.816 119.950 -0.611 0.000 2.493 78 F HA 0.262 4.789 4.527 0.000 0.000 0.329 78 F C 0.087 175.470 175.800 -0.695 0.000 1.126 78 F CA -0.898 56.852 58.000 -0.417 0.000 0.937 78 F CB 1.370 40.209 39.000 -0.268 0.000 1.146 78 F HN 0.322 nan 8.300 nan 0.000 0.442 79 D N 4.133 124.441 120.400 -0.154 0.000 2.896 79 D HA 0.222 4.862 4.640 0.000 0.000 0.240 79 D C -0.025 176.236 176.300 -0.065 0.000 1.193 79 D CA 0.203 54.174 54.000 -0.049 0.000 0.983 79 D CB -0.068 40.847 40.800 0.192 0.000 1.074 79 D HN 0.501 nan 8.370 nan 0.000 0.496 80 R N 0.258 120.693 120.500 -0.109 0.000 2.905 80 R HA 0.321 4.661 4.340 0.000 0.000 0.260 80 R C 0.216 176.495 176.300 -0.035 0.000 1.086 80 R CA -1.023 55.014 56.100 -0.105 0.000 0.978 80 R CB 0.849 31.042 30.300 -0.179 0.000 1.215 80 R HN 0.098 nan 8.270 nan 0.000 0.480 81 N N 1.464 120.159 118.700 -0.008 0.000 2.359 81 N HA -0.089 4.651 4.740 0.000 0.000 0.261 81 N C 0.374 175.941 175.510 0.096 0.000 1.267 81 N CA 0.601 53.680 53.050 0.048 0.000 0.864 81 N CB 0.708 39.231 38.487 0.060 0.000 1.063 81 N HN 0.440 nan 8.380 nan 0.000 0.474 82 R N 4.007 124.572 120.500 0.108 0.000 2.062 82 R HA -0.009 4.331 4.340 0.000 0.000 0.226 82 R C -0.691 175.735 176.300 0.210 0.000 1.125 82 R CA 1.107 57.307 56.100 0.167 0.000 0.966 82 R CB -0.847 29.540 30.300 0.146 0.000 0.861 82 R HN 0.533 nan 8.270 nan 0.000 0.433 83 P HA -0.064 nan 4.420 nan 0.000 0.218 83 P C 0.878 178.268 177.300 0.150 0.000 1.148 83 P CA 1.366 64.549 63.100 0.138 0.000 0.822 83 P CB 0.108 31.861 31.700 0.088 0.000 0.784 84 S N -1.537 114.275 115.700 0.186 0.000 2.399 84 S HA -0.124 4.346 4.470 0.000 0.000 0.231 84 S C 1.531 176.243 174.600 0.188 0.000 1.022 84 S CA 0.727 59.082 58.200 0.259 0.000 0.983 84 S CB -1.030 62.353 63.200 0.305 0.000 0.803 84 S HN 0.102 nan 8.310 nan 0.000 0.480 85 F N 2.602 122.530 119.950 -0.037 0.000 2.293 85 F HA -0.089 4.438 4.527 0.000 0.000 0.300 85 F C 1.888 177.514 175.800 -0.288 0.000 1.086 85 F CA 0.894 58.714 58.000 -0.299 0.000 1.375 85 F CB -0.223 38.430 39.000 -0.578 0.000 1.045 85 F HN 0.148 nan 8.300 nan 0.000 0.516 86 D N 0.093 120.475 120.400 -0.029 0.000 2.149 86 D HA -0.194 4.446 4.640 0.000 0.000 0.198 86 D C 2.296 178.550 176.300 -0.078 0.000 0.990 86 D CA 1.479 55.487 54.000 0.013 0.000 0.839 86 D CB -0.279 40.593 40.800 0.121 0.000 0.948 86 D HN 0.383 nan 8.370 nan 0.000 0.460 87 A N 0.853 123.642 122.820 -0.052 0.000 1.970 87 A HA -0.077 4.243 4.320 0.000 0.000 0.216 87 A C 2.159 179.745 177.584 0.004 0.000 1.170 87 A CA 0.418 52.477 52.037 0.036 0.000 0.645 87 A CB -0.202 18.821 19.000 0.039 0.000 0.816 87 A HN 0.086 nan 8.150 nan 0.000 0.447 88 I N -0.378 120.028 120.570 -0.273 0.000 2.179 88 I HA -0.192 3.978 4.170 0.000 0.000 0.242 88 I C 2.394 178.239 176.117 -0.454 0.000 1.088 88 I CA 1.192 62.171 61.300 -0.535 0.000 1.357 88 I CB -1.295 36.059 38.000 -1.077 0.000 1.051 88 I HN 0.372 nan 8.210 nan 0.000 0.409 89 L N 0.071 120.893 121.223 -0.669 0.000 2.093 89 L HA -0.232 4.108 4.340 0.000 0.000 0.208 89 L C 2.518 179.408 176.870 0.032 0.000 1.085 89 L CA 1.681 56.353 54.840 -0.279 0.000 0.755 89 L CB -1.052 40.842 42.059 -0.274 0.000 0.904 89 L HN 0.169 nan 8.230 nan 0.000 0.435 90 Y N -1.343 118.907 120.300 -0.085 0.000 2.293 90 Y HA -0.298 4.252 4.550 0.000 0.000 0.291 90 Y C 2.449 178.338 175.900 -0.018 0.000 1.137 90 Y CA 1.736 59.822 58.100 -0.023 0.000 1.202 90 Y CB -0.580 37.864 38.460 -0.027 0.000 0.990 90 Y HN 0.416 nan 8.280 nan 0.000 0.537 91 Y N -0.677 119.516 120.300 -0.179 0.000 2.165 91 Y HA -0.367 4.184 4.550 0.000 0.000 0.286 91 Y C 1.738 177.384 175.900 -0.423 0.000 1.155 91 Y CA 2.178 60.053 58.100 -0.375 0.000 1.164 91 Y CB -0.815 37.341 38.460 -0.507 0.000 0.978 91 Y HN 0.190 nan 8.280 nan 0.000 0.513 92 Y N -0.003 120.222 120.300 -0.124 0.000 2.220 92 Y HA -0.192 4.359 4.550 0.000 0.000 0.291 92 Y C 2.610 178.448 175.900 -0.103 0.000 1.129 92 Y CA 1.639 59.717 58.100 -0.038 0.000 1.161 92 Y CB -0.559 37.927 38.460 0.045 0.000 0.997 92 Y HN 0.136 nan 8.280 nan 0.000 0.522 93 Q N -0.239 119.543 119.800 -0.030 0.000 2.084 93 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 93 Q C 2.229 178.063 176.000 -0.276 0.000 0.978 93 Q CA 1.856 57.589 55.803 -0.118 0.000 0.844 93 Q CB -0.271 28.415 28.738 -0.086 0.000 0.898 93 Q HN 0.487 nan 8.270 nan 0.000 0.426 94 S N -0.972 114.398 115.700 -0.549 0.000 2.603 94 S HA 0.157 4.627 4.470 0.000 0.000 0.220 94 S C 1.284 175.709 174.600 -0.293 0.000 0.967 94 S CA 0.298 58.176 58.200 -0.536 0.000 0.920 94 S CB 0.307 63.003 63.200 -0.840 0.000 0.773 94 S HN 0.509 nan 8.310 nan 0.000 0.529 95 G N 0.314 108.986 108.800 -0.214 0.000 2.182 95 G HA2 0.168 4.128 3.960 0.000 0.000 0.248 95 G HA3 0.168 4.128 3.960 0.000 0.000 0.248 95 G C 0.858 175.702 174.900 -0.094 0.000 1.042 95 G CA 0.130 45.179 45.100 -0.085 0.000 0.775 95 G HN 1.842 nan 8.290 nan 0.000 0.501 96 G N -1.688 106.826 108.800 -0.477 0.000 2.175 96 G HA2 -0.144 3.816 3.960 0.000 0.000 0.182 96 G HA3 -0.144 3.816 3.960 0.000 0.000 0.182 96 G C 0.288 174.827 174.900 -0.602 0.000 1.003 96 G CA 0.328 44.880 45.100 -0.914 0.000 0.666 96 G HN 0.921 nan 8.290 nan 0.000 0.506 97 R N -0.062 120.212 120.500 -0.377 0.000 2.316 97 R HA 0.468 4.808 4.340 0.000 0.000 0.314 97 R C -0.495 175.845 176.300 0.066 0.000 1.069 97 R CA -0.395 55.639 56.100 -0.109 0.000 0.959 97 R CB 0.954 31.222 30.300 -0.054 0.000 0.987 97 R HN 0.137 nan 8.270 nan 0.000 0.446 98 L N 4.916 126.235 121.223 0.160 0.000 2.283 98 L HA 0.306 4.646 4.340 0.000 0.000 0.281 98 L C -0.725 176.245 176.870 0.166 0.000 1.033 98 L CA -0.176 54.796 54.840 0.220 0.000 0.848 98 L CB 0.620 42.775 42.059 0.161 0.000 1.226 98 L HN 0.429 nan 8.230 nan 0.000 0.429 99 R N 4.393 124.990 120.500 0.162 0.000 2.439 99 R HA 0.402 4.742 4.340 0.000 0.000 0.310 99 R C -0.528 175.670 176.300 -0.170 0.000 0.955 99 R CA -0.750 55.369 56.100 0.033 0.000 0.853 99 R CB 1.734 32.048 30.300 0.024 0.000 1.171 99 R HN 0.581 nan 8.270 nan 0.000 0.449 100 R N 3.723 124.047 120.500 -0.293 0.000 2.316 100 R HA 0.219 4.559 4.340 0.000 0.000 0.314 100 R C -1.961 174.034 176.300 -0.508 0.000 1.069 100 R CA -1.229 54.414 56.100 -0.762 0.000 0.959 100 R CB 0.424 30.445 30.300 -0.464 0.000 0.987 100 R HN 0.260 nan 8.270 nan 0.000 0.446 101 P HA -0.035 nan 4.420 nan 0.000 0.268 101 P C 0.605 177.766 177.300 -0.232 0.000 1.205 101 P CA -0.317 62.595 63.100 -0.313 0.000 0.771 101 P CB 0.904 32.447 31.700 -0.261 0.000 0.858 102 V N 1.795 121.617 119.914 -0.152 0.000 2.469 102 V HA -0.219 3.901 4.120 0.000 0.000 0.251 102 V C 1.386 177.430 176.094 -0.083 0.000 1.064 102 V CA 1.817 64.054 62.300 -0.105 0.000 1.066 102 V CB -0.862 30.914 31.823 -0.078 0.000 0.667 102 V HN 0.569 nan 8.190 nan 0.000 0.461 103 N N -0.306 118.348 118.700 -0.077 0.000 2.383 103 N HA 0.067 4.807 4.740 0.000 0.000 0.192 103 N C -0.144 175.343 175.510 -0.039 0.000 1.141 103 N CA 0.235 53.257 53.050 -0.046 0.000 0.851 103 N CB 0.629 39.098 38.487 -0.030 0.000 0.976 103 N HN 0.325 nan 8.380 nan 0.000 0.465 104 V N 2.418 122.290 119.914 -0.070 0.000 2.378 104 V HA 0.331 4.451 4.120 0.000 0.000 0.288 104 V C -2.181 173.906 176.094 -0.012 0.000 1.016 104 V CA -2.019 60.265 62.300 -0.027 0.000 0.840 104 V CB 1.818 33.628 31.823 -0.023 0.000 0.994 104 V HN -0.108 nan 8.190 nan 0.000 0.431 105 P HA 0.017 nan 4.420 nan 0.000 0.267 105 P C 0.790 178.133 177.300 0.072 0.000 1.201 105 P CA -0.166 62.954 63.100 0.033 0.000 0.775 105 P CB 0.764 32.485 31.700 0.034 0.000 0.854 106 L N 3.128 124.388 121.223 0.062 0.000 2.046 106 L HA -0.198 4.142 4.340 0.000 0.000 0.208 106 L C 1.687 178.618 176.870 0.102 0.000 1.077 106 L CA 2.243 57.140 54.840 0.096 0.000 0.747 106 L CB -1.189 40.905 42.059 0.058 0.000 0.896 106 L HN 0.401 nan 8.230 nan 0.000 0.432 107 D N -0.526 119.912 120.400 0.064 0.000 2.117 107 D HA -0.247 4.393 4.640 0.000 0.000 0.198 107 D C 2.162 178.494 176.300 0.053 0.000 0.982 107 D CA 2.006 56.034 54.000 0.046 0.000 0.828 107 D CB -0.800 40.018 40.800 0.029 0.000 0.967 107 D HN 0.509 nan 8.370 nan 0.000 0.464 108 I N -0.566 120.047 120.570 0.072 0.000 2.179 108 I HA -0.218 3.952 4.170 0.000 0.000 0.242 108 I C 2.395 178.579 176.117 0.111 0.000 1.088 108 I CA 1.015 62.361 61.300 0.078 0.000 1.357 108 I CB -0.367 37.684 38.000 0.086 0.000 1.051 108 I HN -0.121 nan 8.210 nan 0.000 0.409 109 F N 1.670 121.620 119.950 0.000 0.000 2.134 109 F HA -0.216 4.311 4.527 0.000 0.000 0.299 109 F C 2.737 178.535 175.800 -0.004 0.000 1.097 109 F CA 1.621 59.620 58.000 -0.001 0.000 1.264 109 F CB -0.393 38.599 39.000 -0.012 0.000 1.001 109 F HN -0.069 nan 8.300 nan 0.000 0.479 110 S N -0.247 115.440 115.700 -0.022 0.000 2.383 110 S HA -0.244 4.226 4.470 0.000 0.000 0.229 110 S C 1.851 176.378 174.600 -0.122 0.000 1.030 110 S CA 1.466 59.608 58.200 -0.098 0.000 1.002 110 S CB -0.396 62.796 63.200 -0.013 0.000 0.829 110 S HN 0.393 nan 8.310 nan 0.000 0.467 111 E N 1.331 121.488 120.200 -0.073 0.000 2.110 111 E HA -0.124 4.226 4.350 0.000 0.000 0.193 111 E C 2.001 178.555 176.600 -0.078 0.000 0.988 111 E CA 1.081 57.446 56.400 -0.058 0.000 0.804 111 E CB -0.103 29.576 29.700 -0.035 0.000 0.745 111 E HN 0.314 nan 8.360 nan 0.000 0.458 112 E N 0.077 120.204 120.200 -0.123 0.000 2.106 112 E HA -0.128 4.222 4.350 0.000 0.000 0.192 112 E C 2.318 178.870 176.600 -0.081 0.000 0.984 112 E CA 0.751 57.110 56.400 -0.069 0.000 0.806 112 E CB -0.289 29.396 29.700 -0.026 0.000 0.750 112 E HN 0.412 nan 8.360 nan 0.000 0.458 113 I N 0.791 121.150 120.570 -0.352 0.000 2.208 113 I HA -0.295 3.875 4.170 0.000 0.000 0.245 113 I C 2.605 178.604 176.117 -0.198 0.000 1.097 113 I CA 1.254 62.342 61.300 -0.353 0.000 1.363 113 I CB -0.179 37.557 38.000 -0.441 0.000 1.051 113 I HN 0.007 nan 8.210 nan 0.000 0.413 114 R N -0.308 120.108 120.500 -0.141 0.000 2.090 114 R HA -0.137 4.203 4.340 0.000 0.000 0.228 114 R C 2.324 178.573 176.300 -0.085 0.000 1.110 114 R CA 1.342 57.383 56.100 -0.100 0.000 0.973 114 R CB -0.356 29.905 30.300 -0.064 0.000 0.869 114 R HN 0.261 nan 8.270 nan 0.000 0.440 115 F N 0.253 120.074 119.950 -0.214 0.000 2.102 115 F HA -0.204 4.323 4.527 0.000 0.000 0.298 115 F C 1.292 176.880 175.800 -0.354 0.000 1.105 115 F CA 1.461 59.279 58.000 -0.303 0.000 1.239 115 F CB -0.201 38.529 39.000 -0.451 0.000 0.991 115 F HN -0.040 nan 8.300 nan 0.000 0.474 116 Y N 0.682 120.846 120.300 -0.226 0.000 2.529 116 Y HA 0.086 4.636 4.550 0.000 0.000 0.290 116 Y C 0.558 176.281 175.900 -0.295 0.000 1.177 116 Y CA 0.613 58.515 58.100 -0.330 0.000 1.305 116 Y CB -0.554 37.783 38.460 -0.205 0.000 1.047 116 Y HN 0.155 nan 8.280 nan 0.000 0.522 117 E N -0.414 119.684 120.200 -0.170 0.000 2.416 117 E HA -0.247 4.103 4.350 0.000 0.000 0.249 117 E C 0.518 177.003 176.600 -0.193 0.000 1.124 117 E CA 0.198 56.504 56.400 -0.158 0.000 0.732 117 E CB -1.680 27.945 29.700 -0.125 0.000 1.286 117 E HN 0.544 nan 8.360 nan 0.000 0.394 118 L N -0.653 120.380 121.223 -0.316 0.000 2.341 118 L HA 0.091 4.432 4.340 0.000 0.000 0.214 118 L C 1.793 178.422 176.870 -0.402 0.000 1.115 118 L CA 0.664 55.162 54.840 -0.569 0.000 0.820 118 L CB -0.326 41.135 42.059 -0.997 0.000 0.944 118 L HN 0.295 nan 8.230 nan 0.000 0.452 119 G N 0.000 108.648 108.800 -0.253 0.000 5.446 119 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 119 G CA 0.000 45.007 45.100 -0.154 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925