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_F 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 0.000 176.631 176.600 0.051 0.000 1.382 33 E CA 0.000 56.424 56.400 0.040 0.000 0.976 33 E CB 0.000 29.719 29.700 0.032 0.000 0.812 34 R N 1.126 121.667 120.500 0.068 0.000 2.807 34 R HA 0.697 5.037 4.340 0.000 0.000 0.276 34 R C -0.772 175.602 176.300 0.123 0.000 0.979 34 R CA -0.612 55.540 56.100 0.085 0.000 0.928 34 R CB 2.722 33.072 30.300 0.083 0.000 1.191 34 R HN 0.099 nan 8.270 nan 0.000 0.471 35 V N -1.090 118.915 119.914 0.152 0.000 3.001 35 V HA 0.675 4.795 4.120 0.000 0.000 0.314 35 V C -0.619 175.626 176.094 0.252 0.000 1.099 35 V CA -0.891 61.554 62.300 0.242 0.000 0.989 35 V CB 2.110 34.145 31.823 0.354 0.000 1.040 35 V HN 0.389 nan 8.190 nan 0.000 0.434 36 V N 3.837 123.932 119.914 0.303 0.000 2.439 36 V HA 0.523 4.643 4.120 0.000 0.000 0.282 36 V C -0.086 176.219 176.094 0.351 0.000 1.039 36 V CA -0.216 62.246 62.300 0.270 0.000 0.913 36 V CB 1.230 33.173 31.823 0.200 0.000 0.983 36 V HN 0.759 nan 8.190 nan 0.000 0.460 37 I N 4.551 125.302 120.570 0.302 0.000 2.410 37 I HA 0.370 4.541 4.170 0.000 0.000 0.286 37 I C -0.030 176.200 176.117 0.188 0.000 1.009 37 I CA -0.176 61.289 61.300 0.276 0.000 1.111 37 I CB 1.375 39.459 38.000 0.140 0.000 1.262 37 I HN 0.633 nan 8.210 nan 0.000 0.443 38 N N 7.396 126.179 118.700 0.137 0.000 2.457 38 N HA 0.351 5.091 4.740 0.000 0.000 0.250 38 N C -0.852 174.506 175.510 -0.254 0.000 0.982 38 N CA -0.597 52.468 53.050 0.026 0.000 0.941 38 N CB 0.824 39.401 38.487 0.150 0.000 1.120 38 N HN 0.405 nan 8.380 nan 0.000 0.505 39 I N 3.461 123.937 120.570 -0.157 0.000 2.313 39 I HA 0.114 4.284 4.170 0.000 0.000 0.286 39 I C 0.539 176.547 176.117 -0.182 0.000 1.091 39 I CA -0.115 61.043 61.300 -0.237 0.000 1.216 39 I CB -0.057 37.841 38.000 -0.170 0.000 1.434 39 I HN 0.641 nan 8.210 nan 0.000 0.487 40 S N 4.586 120.053 115.700 -0.390 0.000 3.581 40 S HA -0.199 4.271 4.470 0.000 0.000 0.354 40 S C 1.330 175.986 174.600 0.092 0.000 1.059 40 S CA 1.009 59.182 58.200 -0.045 0.000 1.060 40 S CB -1.264 61.949 63.200 0.020 0.000 0.908 40 S HN 1.243 nan 8.310 nan 0.000 0.475 41 G N -1.217 107.655 108.800 0.119 0.000 2.213 41 G HA2 -0.241 3.719 3.960 0.000 0.000 0.226 41 G HA3 -0.241 3.719 3.960 0.000 0.000 0.226 41 G C -0.182 174.756 174.900 0.063 0.000 0.992 41 G CA 0.017 45.203 45.100 0.144 0.000 0.632 41 G HN 1.074 nan 8.290 nan 0.000 0.511 42 L N 2.409 123.652 121.223 0.034 0.000 2.257 42 L HA 0.721 5.061 4.340 0.000 0.000 0.290 42 L C 0.523 177.348 176.870 -0.075 0.000 1.044 42 L CA -0.854 53.968 54.840 -0.030 0.000 0.810 42 L CB 0.598 42.669 42.059 0.020 0.000 1.193 42 L HN 0.205 nan 8.230 nan 0.000 0.425 43 R N 4.970 125.372 120.500 -0.163 0.000 2.265 43 R HA 0.474 4.814 4.340 0.000 0.000 0.319 43 R C -1.243 174.915 176.300 -0.237 0.000 1.006 43 R CA -0.340 55.712 56.100 -0.079 0.000 0.880 43 R CB 0.908 31.204 30.300 -0.006 0.000 1.077 43 R HN 0.441 nan 8.270 nan 0.000 0.454 44 F N 0.785 120.770 119.950 0.057 0.000 2.523 44 F HA 0.392 4.919 4.527 0.000 0.000 0.329 44 F C 0.369 176.237 175.800 0.114 0.000 1.061 44 F CA -0.733 57.333 58.000 0.111 0.000 0.967 44 F CB 1.853 40.973 39.000 0.199 0.000 1.218 44 F HN 0.296 nan 8.300 nan 0.000 0.480 45 E N 1.007 121.388 120.200 0.301 0.000 2.275 45 E HA 0.639 4.990 4.350 0.000 0.000 0.270 45 E C -1.642 175.071 176.600 0.188 0.000 0.882 45 E CA -0.851 55.673 56.400 0.206 0.000 0.758 45 E CB 3.188 32.972 29.700 0.140 0.000 1.195 45 E HN 0.363 nan 8.360 nan 0.000 0.419 46 V N 2.326 122.329 119.914 0.149 0.000 3.012 46 V HA 0.234 4.354 4.120 0.000 0.000 0.307 46 V C -1.446 174.691 176.094 0.072 0.000 1.166 46 V CA -0.589 61.772 62.300 0.100 0.000 0.974 46 V CB 2.306 34.169 31.823 0.066 0.000 1.040 46 V HN 0.676 nan 8.190 nan 0.000 0.428 47 Q N 3.601 123.433 119.800 0.054 0.000 2.332 47 Q HA 0.324 4.665 4.340 0.000 0.000 0.263 47 Q C 0.979 176.994 176.000 0.025 0.000 0.979 47 Q CA -0.157 55.672 55.803 0.043 0.000 0.885 47 Q CB 1.514 30.274 28.738 0.038 0.000 1.218 47 Q HN 0.728 nan 8.270 nan 0.000 0.405 48 L N 2.459 123.699 121.223 0.028 0.000 2.079 48 L HA -0.269 4.071 4.340 0.000 0.000 0.210 48 L C 1.985 178.860 176.870 0.009 0.000 1.081 48 L CA 1.529 56.377 54.840 0.014 0.000 0.752 48 L CB -0.341 41.731 42.059 0.023 0.000 0.896 48 L HN 0.675 nan 8.230 nan 0.000 0.433 49 K N -0.777 119.631 120.400 0.013 0.000 2.211 49 K HA -0.138 4.182 4.320 0.000 0.000 0.204 49 K C 1.970 178.581 176.600 0.017 0.000 1.047 49 K CA 1.667 57.959 56.287 0.009 0.000 0.935 49 K CB -0.261 32.242 32.500 0.004 0.000 0.728 49 K HN 0.343 nan 8.250 nan 0.000 0.452 50 T N 1.862 116.434 114.554 0.029 0.000 2.821 50 T HA -0.036 4.314 4.350 0.000 0.000 0.267 50 T C 1.837 176.619 174.700 0.136 0.000 1.046 50 T CA 0.866 63.006 62.100 0.067 0.000 1.139 50 T CB -0.058 68.843 68.868 0.055 0.000 0.871 50 T HN 0.125 nan 8.240 nan 0.000 0.454 51 L N 0.739 121.980 121.223 0.029 0.000 2.156 51 L HA 0.100 4.440 4.340 0.000 0.000 0.208 51 L C 2.888 179.858 176.870 0.168 0.000 1.095 51 L CA 0.756 55.593 54.840 -0.005 0.000 0.770 51 L CB -0.584 41.368 42.059 -0.178 0.000 0.914 51 L HN 0.215 nan 8.230 nan 0.000 0.439 52 A N -0.526 122.341 122.820 0.078 0.000 2.168 52 A HA -0.154 4.166 4.320 0.000 0.000 0.215 52 A C 2.149 179.734 177.584 0.002 0.000 1.152 52 A CA 0.789 52.855 52.037 0.047 0.000 0.716 52 A CB -0.296 18.709 19.000 0.010 0.000 0.794 52 A HN 0.463 nan 8.150 nan 0.000 0.465 53 Q N -1.461 118.320 119.800 -0.032 0.000 2.170 53 Q HA -0.070 4.270 4.340 0.000 0.000 0.203 53 Q C -0.531 175.118 176.000 -0.584 0.000 0.976 53 Q CA 0.838 56.447 55.803 -0.324 0.000 0.858 53 Q CB -0.047 28.433 28.738 -0.430 0.000 0.907 53 Q HN 0.741 nan 8.270 nan 0.000 0.433 54 F N 0.348 120.350 119.950 0.087 0.000 2.449 54 F HA 0.260 4.788 4.527 0.000 0.000 0.344 54 F C -1.828 174.039 175.800 0.112 0.000 1.180 54 F CA -2.097 55.949 58.000 0.076 0.000 1.209 54 F CB 1.469 40.496 39.000 0.045 0.000 1.440 54 F HN -0.060 nan 8.300 nan 0.000 0.526 55 P HA -0.118 nan 4.420 nan 0.000 0.241 55 P C 1.002 178.365 177.300 0.105 0.000 1.191 55 P CA 0.892 64.059 63.100 0.112 0.000 0.771 55 P CB 0.273 32.002 31.700 0.049 0.000 0.929 56 E N 0.779 121.052 120.200 0.123 0.000 2.435 56 E HA -0.019 4.331 4.350 0.000 0.000 0.195 56 E C 0.574 177.224 176.600 0.084 0.000 1.029 56 E CA 0.526 56.980 56.400 0.090 0.000 0.865 56 E CB -0.986 28.765 29.700 0.085 0.000 0.833 56 E HN 0.202 nan 8.360 nan 0.000 0.510 57 T N -1.872 112.761 114.554 0.131 0.000 2.881 57 T HA 0.307 4.657 4.350 0.000 0.000 0.278 57 T C 1.379 176.134 174.700 0.091 0.000 0.982 57 T CA -0.622 61.538 62.100 0.101 0.000 0.989 57 T CB 1.613 70.580 68.868 0.165 0.000 1.058 57 T HN 0.092 nan 8.240 nan 0.000 0.529 58 L N 0.404 121.652 121.223 0.042 0.000 1.989 58 L HA 0.003 4.343 4.340 0.000 0.000 0.211 58 L C 2.426 179.343 176.870 0.078 0.000 1.071 58 L CA 1.486 56.343 54.840 0.028 0.000 0.749 58 L CB -0.471 41.528 42.059 -0.100 0.000 0.890 58 L HN 0.717 nan 8.230 nan 0.000 0.431 59 L N -0.747 120.521 121.223 0.075 0.000 2.291 59 L HA -0.047 4.293 4.340 0.000 0.000 0.214 59 L C 2.308 179.161 176.870 -0.028 0.000 1.120 59 L CA 0.808 55.633 54.840 -0.025 0.000 0.799 59 L CB -0.678 41.271 42.059 -0.184 0.000 0.925 59 L HN 0.378 nan 8.230 nan 0.000 0.446 60 G N -1.786 107.078 108.800 0.107 0.000 2.777 60 G HA2 -0.115 3.845 3.960 0.000 0.000 0.211 60 G HA3 -0.115 3.845 3.960 0.000 0.000 0.211 60 G C 0.133 175.085 174.900 0.086 0.000 1.149 60 G CA -0.100 45.080 45.100 0.133 0.000 0.785 60 G HN 0.145 nan 8.290 nan 0.000 0.536 61 D N 0.082 120.528 120.400 0.076 0.000 2.392 61 D HA 0.317 4.957 4.640 0.000 0.000 0.228 61 D C -1.534 174.802 176.300 0.059 0.000 1.074 61 D CA -2.386 51.653 54.000 0.064 0.000 0.838 61 D CB 2.246 43.086 40.800 0.066 0.000 1.067 61 D HN -0.106 nan 8.370 nan 0.000 0.511 62 P HA -0.146 nan 4.420 nan 0.000 0.216 62 P C 0.917 178.263 177.300 0.076 0.000 1.150 62 P CA 1.358 64.490 63.100 0.053 0.000 0.843 62 P CB 0.380 32.100 31.700 0.034 0.000 0.787 63 K N -0.185 120.255 120.400 0.067 0.000 2.103 63 K HA -0.075 4.245 4.320 0.000 0.000 0.204 63 K C 2.020 178.677 176.600 0.096 0.000 1.052 63 K CA 1.210 57.538 56.287 0.069 0.000 0.945 63 K CB -0.189 32.341 32.500 0.049 0.000 0.722 63 K HN 0.173 nan 8.250 nan 0.000 0.443 64 K N 0.868 121.334 120.400 0.110 0.000 2.076 64 K HA -0.104 4.216 4.320 0.000 0.000 0.204 64 K C 2.144 178.908 176.600 0.273 0.000 1.051 64 K CA 1.142 57.521 56.287 0.154 0.000 0.949 64 K CB 0.004 32.575 32.500 0.117 0.000 0.726 64 K HN 0.173 nan 8.250 nan 0.000 0.443 65 R N 0.867 121.523 120.500 0.260 0.000 2.189 65 R HA 0.038 4.378 4.340 0.000 0.000 0.218 65 R C 2.131 178.743 176.300 0.521 0.000 1.074 65 R CA 0.911 57.243 56.100 0.388 0.000 0.991 65 R CB -0.402 29.948 30.300 0.083 0.000 0.883 65 R HN 0.105 nan 8.270 nan 0.000 0.457 66 M N 1.135 120.938 119.600 0.339 0.000 2.202 66 M HA -0.117 4.364 4.480 0.000 0.000 0.262 66 M C 1.315 177.743 176.300 0.214 0.000 1.063 66 M CA 1.675 57.145 55.300 0.283 0.000 1.097 66 M CB 0.070 32.756 32.600 0.144 0.000 1.382 66 M HN 0.062 nan 8.290 nan 0.000 0.413 67 R N -0.621 119.930 120.500 0.084 0.000 2.193 67 R HA -0.110 4.230 4.340 0.000 0.000 0.229 67 R C 1.029 177.133 176.300 -0.326 0.000 1.110 67 R CA 1.307 57.305 56.100 -0.171 0.000 0.988 67 R CB -1.023 29.061 30.300 -0.360 0.000 0.871 67 R HN 0.557 nan 8.270 nan 0.000 0.458 68 Y N -1.794 118.594 120.300 0.147 0.000 2.458 68 Y HA 0.239 4.790 4.550 0.000 0.000 0.256 68 Y C 0.182 176.124 175.900 0.071 0.000 1.159 68 Y CA -0.985 57.121 58.100 0.010 0.000 1.261 68 Y CB 0.162 38.426 38.460 -0.327 0.000 1.119 68 Y HN -0.126 nan 8.280 nan 0.000 0.524 69 F N 2.148 122.117 119.950 0.032 0.000 2.443 69 F HA 0.256 4.784 4.527 0.000 0.000 0.353 69 F C -0.118 175.573 175.800 -0.183 0.000 1.101 69 F CA -1.041 56.786 58.000 -0.289 0.000 1.226 69 F CB 0.582 39.348 39.000 -0.390 0.000 1.140 69 F HN -0.075 nan 8.300 nan 0.000 0.557 70 D N 8.179 127.969 120.400 -1.018 0.000 2.461 70 D HA 0.362 5.002 4.640 0.000 0.000 0.240 70 D C -2.121 173.514 176.300 -1.109 0.000 1.094 70 D CA -2.614 50.933 54.000 -0.755 0.000 0.868 70 D CB 1.673 42.222 40.800 -0.418 0.000 1.062 70 D HN 0.173 nan 8.370 nan 0.000 0.530 71 P HA -0.061 nan 4.420 nan 0.000 0.220 71 P C 1.615 178.764 177.300 -0.252 0.000 1.148 71 P CA 0.648 63.488 63.100 -0.433 0.000 0.803 71 P CB 0.378 32.047 31.700 -0.052 0.000 0.782 72 L N -0.788 120.297 121.223 -0.231 0.000 2.027 72 L HA -0.066 4.275 4.340 0.000 0.000 0.206 72 L C 2.409 179.199 176.870 -0.134 0.000 1.074 72 L CA 1.505 56.259 54.840 -0.143 0.000 0.745 72 L CB -0.623 41.361 42.059 -0.125 0.000 0.898 72 L HN -0.112 nan 8.230 nan 0.000 0.433 73 R N -0.166 120.227 120.500 -0.179 0.000 2.334 73 R HA 0.068 4.409 4.340 0.000 0.000 0.216 73 R C 0.103 176.330 176.300 -0.121 0.000 0.905 73 R CA -0.072 55.955 56.100 -0.123 0.000 1.064 73 R CB -0.169 30.072 30.300 -0.099 0.000 1.046 73 R HN 0.367 nan 8.270 nan 0.000 0.508 74 N N 2.268 120.841 118.700 -0.212 0.000 2.696 74 N HA -0.202 4.539 4.740 0.000 0.000 0.256 74 N C -1.235 174.253 175.510 -0.036 0.000 1.031 74 N CA 0.749 53.730 53.050 -0.115 0.000 0.730 74 N CB -0.350 38.172 38.487 0.057 0.000 0.894 74 N HN 0.554 nan 8.380 nan 0.000 0.544 75 E N -0.064 119.988 120.200 -0.247 0.000 2.407 75 E HA 0.261 4.611 4.350 0.000 0.000 0.279 75 E C -1.508 175.009 176.600 -0.138 0.000 1.012 75 E CA -0.927 55.469 56.400 -0.007 0.000 0.800 75 E CB 0.632 30.375 29.700 0.071 0.000 1.276 75 E HN 0.149 nan 8.360 nan 0.000 0.452 76 Y N 0.770 121.212 120.300 0.237 0.000 2.313 76 Y HA 0.448 4.998 4.550 0.000 0.000 0.332 76 Y C -0.619 175.325 175.900 0.074 0.000 1.071 76 Y CA -0.549 57.668 58.100 0.195 0.000 1.169 76 Y CB 1.089 39.730 38.460 0.302 0.000 1.192 76 Y HN 0.456 nan 8.280 nan 0.000 0.487 77 F N 4.355 124.251 119.950 -0.091 0.000 2.482 77 F HA 0.638 5.165 4.527 0.000 0.000 0.331 77 F C -1.699 173.914 175.800 -0.311 0.000 1.115 77 F CA -1.276 56.666 58.000 -0.097 0.000 0.955 77 F CB 0.585 39.546 39.000 -0.066 0.000 1.136 77 F HN 0.279 nan 8.300 nan 0.000 0.452 78 F N 3.875 123.496 119.950 -0.548 0.000 2.529 78 F HA 0.225 4.752 4.527 0.000 0.000 0.320 78 F C -0.058 175.465 175.800 -0.462 0.000 1.118 78 F CA -0.979 56.839 58.000 -0.303 0.000 0.915 78 F CB 1.449 40.296 39.000 -0.254 0.000 1.161 78 F HN 0.335 nan 8.300 nan 0.000 0.445 79 D N 3.591 124.022 120.400 0.052 0.000 2.845 79 D HA 0.164 4.804 4.640 0.000 0.000 0.235 79 D C 0.079 176.353 176.300 -0.043 0.000 1.158 79 D CA 0.215 54.265 54.000 0.083 0.000 0.990 79 D CB -0.010 40.903 40.800 0.187 0.000 1.094 79 D HN 0.307 nan 8.370 nan 0.000 0.486 80 R N 0.292 120.738 120.500 -0.090 0.000 3.018 80 R HA 0.335 4.675 4.340 0.000 0.000 0.243 80 R C 0.035 176.315 176.300 -0.033 0.000 1.315 80 R CA -0.906 55.118 56.100 -0.125 0.000 1.039 80 R CB 0.560 30.741 30.300 -0.199 0.000 1.315 80 R HN 0.209 nan 8.270 nan 0.000 0.492 81 N N 1.558 120.260 118.700 0.004 0.000 2.431 81 N HA -0.017 4.723 4.740 0.000 0.000 0.265 81 N C 0.691 176.273 175.510 0.121 0.000 1.184 81 N CA 0.211 53.301 53.050 0.066 0.000 0.943 81 N CB 0.738 39.275 38.487 0.083 0.000 1.080 81 N HN 0.361 nan 8.380 nan 0.000 0.477 82 R N 3.574 124.143 120.500 0.115 0.000 2.070 82 R HA -0.078 4.263 4.340 0.000 0.000 0.233 82 R C -0.726 175.702 176.300 0.214 0.000 1.137 82 R CA 1.417 57.619 56.100 0.169 0.000 0.945 82 R CB -0.907 29.472 30.300 0.133 0.000 0.845 82 R HN 0.572 nan 8.270 nan 0.000 0.430 83 P HA 0.008 nan 4.420 nan 0.000 0.223 83 P C 0.715 178.111 177.300 0.160 0.000 1.151 83 P CA 1.225 64.412 63.100 0.145 0.000 0.787 83 P CB 0.168 31.923 31.700 0.093 0.000 0.788 84 S N -1.309 114.516 115.700 0.209 0.000 2.428 84 S HA -0.048 4.422 4.470 0.000 0.000 0.230 84 S C 1.465 176.204 174.600 0.232 0.000 1.014 84 S CA 0.415 58.791 58.200 0.294 0.000 0.957 84 S CB -0.939 62.482 63.200 0.368 0.000 0.784 84 S HN 0.076 nan 8.310 nan 0.000 0.499 85 F N 2.781 122.732 119.950 0.001 0.000 2.234 85 F HA -0.092 4.435 4.527 0.000 0.000 0.299 85 F C 1.888 177.525 175.800 -0.272 0.000 1.087 85 F CA 0.948 58.789 58.000 -0.265 0.000 1.340 85 F CB -0.240 38.422 39.000 -0.563 0.000 1.031 85 F HN 0.132 nan 8.300 nan 0.000 0.500 86 D N 0.254 120.636 120.400 -0.030 0.000 2.133 86 D HA -0.232 4.408 4.640 0.000 0.000 0.195 86 D C 2.335 178.591 176.300 -0.074 0.000 0.997 86 D CA 1.592 55.595 54.000 0.005 0.000 0.840 86 D CB -0.411 40.458 40.800 0.115 0.000 0.947 86 D HN 0.384 nan 8.370 nan 0.000 0.452 87 A N 1.032 123.831 122.820 -0.036 0.000 1.930 87 A HA -0.123 4.197 4.320 0.000 0.000 0.217 87 A C 2.224 179.824 177.584 0.026 0.000 1.175 87 A CA 0.681 52.747 52.037 0.048 0.000 0.627 87 A CB -0.339 18.680 19.000 0.031 0.000 0.815 87 A HN 0.114 nan 8.150 nan 0.000 0.443 88 I N -0.510 119.935 120.570 -0.209 0.000 2.179 88 I HA -0.197 3.973 4.170 0.000 0.000 0.242 88 I C 2.435 178.293 176.117 -0.430 0.000 1.088 88 I CA 1.240 62.264 61.300 -0.459 0.000 1.357 88 I CB -1.306 36.133 38.000 -0.935 0.000 1.051 88 I HN 0.363 nan 8.210 nan 0.000 0.409 89 L N 0.188 120.965 121.223 -0.743 0.000 2.083 89 L HA -0.251 4.089 4.340 0.000 0.000 0.209 89 L C 2.532 179.405 176.870 0.004 0.000 1.083 89 L CA 1.748 56.355 54.840 -0.389 0.000 0.752 89 L CB -1.099 40.703 42.059 -0.428 0.000 0.899 89 L HN 0.178 nan 8.230 nan 0.000 0.433 90 Y N -1.382 118.864 120.300 -0.090 0.000 2.274 90 Y HA -0.303 4.247 4.550 0.000 0.000 0.290 90 Y C 2.451 178.353 175.900 0.004 0.000 1.145 90 Y CA 1.664 59.754 58.100 -0.017 0.000 1.203 90 Y CB -0.602 37.845 38.460 -0.022 0.000 0.984 90 Y HN 0.424 nan 8.280 nan 0.000 0.533 91 Y N -0.551 119.644 120.300 -0.176 0.000 2.081 91 Y HA -0.389 4.161 4.550 0.000 0.000 0.280 91 Y C 1.875 177.519 175.900 -0.426 0.000 1.163 91 Y CA 2.291 60.167 58.100 -0.374 0.000 1.135 91 Y CB -1.010 37.146 38.460 -0.508 0.000 0.970 91 Y HN 0.170 nan 8.280 nan 0.000 0.498 92 Y N 0.309 120.499 120.300 -0.183 0.000 2.163 92 Y HA -0.241 4.309 4.550 0.000 0.000 0.288 92 Y C 2.658 178.493 175.900 -0.109 0.000 1.136 92 Y CA 1.890 59.940 58.100 -0.083 0.000 1.147 92 Y CB -0.810 37.658 38.460 0.013 0.000 0.987 92 Y HN 0.174 nan 8.280 nan 0.000 0.509 93 Q N -0.281 119.516 119.800 -0.005 0.000 2.135 93 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 93 Q C 2.294 178.154 176.000 -0.233 0.000 0.981 93 Q CA 1.971 57.725 55.803 -0.081 0.000 0.856 93 Q CB -0.333 28.383 28.738 -0.036 0.000 0.902 93 Q HN 0.518 nan 8.270 nan 0.000 0.425 94 S N -1.087 114.305 115.700 -0.513 0.000 2.562 94 S HA 0.145 4.615 4.470 0.000 0.000 0.221 94 S C 1.363 175.794 174.600 -0.281 0.000 0.975 94 S CA 0.342 58.235 58.200 -0.512 0.000 0.918 94 S CB 0.327 62.985 63.200 -0.903 0.000 0.772 94 S HN 0.521 nan 8.310 nan 0.000 0.531 95 G N 0.257 108.935 108.800 -0.203 0.000 2.149 95 G HA2 0.194 4.154 3.960 0.000 0.000 0.235 95 G HA3 0.194 4.154 3.960 0.000 0.000 0.235 95 G C 0.837 175.689 174.900 -0.081 0.000 1.018 95 G CA 0.069 45.118 45.100 -0.084 0.000 0.728 95 G HN 1.860 nan 8.290 nan 0.000 0.508 96 G N -1.449 107.075 108.800 -0.460 0.000 2.145 96 G HA2 -0.093 3.868 3.960 0.000 0.000 0.145 96 G HA3 -0.093 3.868 3.960 0.000 0.000 0.145 96 G C 0.183 174.812 174.900 -0.452 0.000 1.017 96 G CA 0.166 44.771 45.100 -0.826 0.000 0.682 96 G HN 0.877 nan 8.290 nan 0.000 0.504 97 R N 0.158 120.465 120.500 -0.322 0.000 2.220 97 R HA 0.397 4.737 4.340 0.000 0.000 0.340 97 R C -0.504 175.846 176.300 0.083 0.000 1.076 97 R CA -0.578 55.475 56.100 -0.077 0.000 0.920 97 R CB 1.288 31.562 30.300 -0.044 0.000 1.062 97 R HN 0.228 nan 8.270 nan 0.000 0.469 98 L N 4.533 125.859 121.223 0.171 0.000 2.264 98 L HA 0.310 4.650 4.340 0.000 0.000 0.287 98 L C -0.256 176.709 176.870 0.157 0.000 1.039 98 L CA -0.012 54.957 54.840 0.216 0.000 0.829 98 L CB 0.485 42.632 42.059 0.147 0.000 1.211 98 L HN 0.387 nan 8.230 nan 0.000 0.427 99 R N 4.271 124.861 120.500 0.149 0.000 2.534 99 R HA 0.432 4.772 4.340 0.000 0.000 0.301 99 R C -0.624 175.593 176.300 -0.138 0.000 0.961 99 R CA -0.908 55.215 56.100 0.038 0.000 0.871 99 R CB 2.149 32.462 30.300 0.022 0.000 1.170 99 R HN 0.563 nan 8.270 nan 0.000 0.446 100 R N 4.024 124.384 120.500 -0.232 0.000 2.347 100 R HA 0.190 4.531 4.340 0.000 0.000 0.304 100 R C -2.061 173.945 176.300 -0.491 0.000 1.072 100 R CA -1.234 54.467 56.100 -0.665 0.000 0.980 100 R CB 0.519 30.610 30.300 -0.347 0.000 0.986 100 R HN 0.287 nan 8.270 nan 0.000 0.448 101 P HA -0.020 nan 4.420 nan 0.000 0.271 101 P C 0.698 177.861 177.300 -0.229 0.000 1.216 101 P CA -0.293 62.612 63.100 -0.325 0.000 0.771 101 P CB 1.007 32.536 31.700 -0.284 0.000 0.864 102 V N 2.183 122.009 119.914 -0.147 0.000 2.392 102 V HA -0.264 3.856 4.120 0.000 0.000 0.249 102 V C 1.998 178.046 176.094 -0.077 0.000 1.059 102 V CA 2.412 64.652 62.300 -0.099 0.000 1.051 102 V CB -1.193 30.586 31.823 -0.073 0.000 0.658 102 V HN 0.685 nan 8.190 nan 0.000 0.455 103 N N 0.016 118.673 118.700 -0.071 0.000 2.461 103 N HA -0.022 4.718 4.740 0.000 0.000 0.188 103 N C 0.076 175.566 175.510 -0.034 0.000 1.134 103 N CA 0.361 53.386 53.050 -0.043 0.000 0.878 103 N CB -0.128 38.341 38.487 -0.029 0.000 0.972 103 N HN 0.367 nan 8.380 nan 0.000 0.456 104 V N 1.778 121.656 119.914 -0.060 0.000 2.384 104 V HA 0.393 4.513 4.120 0.000 0.000 0.287 104 V C -2.318 173.769 176.094 -0.011 0.000 1.020 104 V CA -2.009 60.278 62.300 -0.023 0.000 0.850 104 V CB 1.642 33.454 31.823 -0.019 0.000 0.987 104 V HN -0.024 nan 8.190 nan 0.000 0.436 105 P HA 0.029 nan 4.420 nan 0.000 0.267 105 P C 0.755 178.098 177.300 0.071 0.000 1.200 105 P CA -0.185 62.934 63.100 0.033 0.000 0.772 105 P CB 0.729 32.450 31.700 0.034 0.000 0.855 106 L N 3.385 124.645 121.223 0.062 0.000 2.079 106 L HA -0.200 4.141 4.340 0.000 0.000 0.210 106 L C 1.761 178.694 176.870 0.106 0.000 1.081 106 L CA 2.123 57.022 54.840 0.099 0.000 0.752 106 L CB -1.130 40.967 42.059 0.063 0.000 0.896 106 L HN 0.428 nan 8.230 nan 0.000 0.433 107 D N -0.701 119.741 120.400 0.069 0.000 2.144 107 D HA -0.250 4.390 4.640 0.000 0.000 0.200 107 D C 2.176 178.512 176.300 0.059 0.000 0.978 107 D CA 1.891 55.922 54.000 0.051 0.000 0.833 107 D CB -0.626 40.194 40.800 0.033 0.000 0.961 107 D HN 0.506 nan 8.370 nan 0.000 0.470 108 I N -0.509 120.109 120.570 0.081 0.000 2.202 108 I HA -0.184 3.986 4.170 0.000 0.000 0.242 108 I C 2.403 178.595 176.117 0.125 0.000 1.091 108 I CA 0.761 62.114 61.300 0.087 0.000 1.368 108 I CB -0.302 37.754 38.000 0.094 0.000 1.058 108 I HN -0.147 nan 8.210 nan 0.000 0.410 109 F N 1.481 121.437 119.950 0.009 0.000 2.134 109 F HA -0.225 4.302 4.527 0.000 0.000 0.299 109 F C 2.715 178.518 175.800 0.005 0.000 1.097 109 F CA 1.550 59.555 58.000 0.009 0.000 1.264 109 F CB -0.361 38.637 39.000 -0.002 0.000 1.001 109 F HN -0.065 nan 8.300 nan 0.000 0.479 110 S N -0.195 115.515 115.700 0.016 0.000 2.370 110 S HA -0.263 4.207 4.470 0.000 0.000 0.226 110 S C 1.869 176.405 174.600 -0.107 0.000 1.033 110 S CA 1.501 59.659 58.200 -0.070 0.000 1.011 110 S CB -0.444 62.755 63.200 -0.001 0.000 0.852 110 S HN 0.502 nan 8.310 nan 0.000 0.457 111 E N 1.672 121.835 120.200 -0.061 0.000 2.077 111 E HA -0.164 4.186 4.350 0.000 0.000 0.193 111 E C 1.838 178.392 176.600 -0.077 0.000 0.989 111 E CA 1.313 57.682 56.400 -0.053 0.000 0.800 111 E CB -0.242 29.440 29.700 -0.030 0.000 0.746 111 E HN 0.313 nan 8.360 nan 0.000 0.452 112 E N 0.469 120.602 120.200 -0.113 0.000 2.047 112 E HA -0.136 4.214 4.350 0.000 0.000 0.191 112 E C 2.391 178.933 176.600 -0.097 0.000 0.987 112 E CA 1.136 57.486 56.400 -0.083 0.000 0.799 112 E CB -0.418 29.271 29.700 -0.018 0.000 0.752 112 E HN 0.438 nan 8.360 nan 0.000 0.449 113 I N 1.027 121.401 120.570 -0.328 0.000 2.194 113 I HA -0.319 3.851 4.170 0.000 0.000 0.246 113 I C 2.847 178.856 176.117 -0.179 0.000 1.093 113 I CA 1.290 62.400 61.300 -0.316 0.000 1.355 113 I CB -0.327 37.435 38.000 -0.396 0.000 1.046 113 I HN 0.069 nan 8.210 nan 0.000 0.413 114 R N 0.795 121.216 120.500 -0.132 0.000 2.080 114 R HA -0.252 4.088 4.340 0.000 0.000 0.236 114 R C 2.506 178.753 176.300 -0.088 0.000 1.137 114 R CA 2.182 58.228 56.100 -0.089 0.000 0.943 114 R CB -0.536 29.735 30.300 -0.047 0.000 0.846 114 R HN 0.276 nan 8.270 nan 0.000 0.431 115 F N 0.474 120.287 119.950 -0.229 0.000 2.134 115 F HA -0.202 4.325 4.527 0.000 0.000 0.299 115 F C 1.382 176.961 175.800 -0.367 0.000 1.097 115 F CA 1.536 59.345 58.000 -0.319 0.000 1.264 115 F CB -0.383 38.330 39.000 -0.479 0.000 1.001 115 F HN 0.073 nan 8.300 nan 0.000 0.479 116 Y N 0.746 120.903 120.300 -0.238 0.000 2.578 116 Y HA 0.046 4.596 4.550 0.000 0.000 0.297 116 Y C 0.605 176.330 175.900 -0.291 0.000 1.176 116 Y CA 0.623 58.522 58.100 -0.335 0.000 1.315 116 Y CB -0.607 37.732 38.460 -0.202 0.000 1.031 116 Y HN 0.157 nan 8.280 nan 0.000 0.524 117 E N -0.409 119.691 120.200 -0.167 0.000 2.416 117 E HA -0.260 4.090 4.350 0.000 0.000 0.249 117 E C 0.591 177.101 176.600 -0.151 0.000 1.124 117 E CA 0.237 56.551 56.400 -0.143 0.000 0.732 117 E CB -1.719 27.909 29.700 -0.120 0.000 1.286 117 E HN 0.569 nan 8.360 nan 0.000 0.394 118 L N -0.466 120.608 121.223 -0.248 0.000 2.240 118 L HA 0.043 4.383 4.340 0.000 0.000 0.211 118 L C 1.883 178.572 176.870 -0.302 0.000 1.106 118 L CA 0.742 55.322 54.840 -0.433 0.000 0.793 118 L CB -0.555 41.032 42.059 -0.787 0.000 0.927 118 L HN 0.337 nan 8.230 nan 0.000 0.446 119 G N 0.000 108.675 108.800 -0.208 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 45.023 45.100 -0.129 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925