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_D 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 0.000 176.632 176.600 0.054 0.000 1.382 33 E CA 0.000 56.425 56.400 0.042 0.000 0.976 33 E CB 0.000 29.719 29.700 0.032 0.000 0.812 34 R N 1.359 121.900 120.500 0.069 0.000 2.711 34 R HA 0.600 4.939 4.340 -0.000 0.000 0.284 34 R C -0.326 176.048 176.300 0.122 0.000 0.968 34 R CA -0.707 55.445 56.100 0.087 0.000 0.924 34 R CB 2.611 32.962 30.300 0.084 0.000 1.162 34 R HN -0.073 nan 8.270 nan 0.000 0.465 35 V N -1.071 118.936 119.914 0.155 0.000 2.919 35 V HA 0.673 4.793 4.120 -0.000 0.000 0.316 35 V C -0.390 175.851 176.094 0.245 0.000 1.077 35 V CA -0.869 61.571 62.300 0.233 0.000 0.977 35 V CB 2.093 34.126 31.823 0.350 0.000 1.039 35 V HN 0.398 nan 8.190 nan 0.000 0.441 36 V N 3.913 123.996 119.914 0.282 0.000 2.394 36 V HA 0.520 4.640 4.120 -0.000 0.000 0.282 36 V C -0.127 176.178 176.094 0.352 0.000 1.031 36 V CA -0.233 62.225 62.300 0.264 0.000 0.881 36 V CB 1.209 33.145 31.823 0.189 0.000 0.982 36 V HN 0.764 nan 8.190 nan 0.000 0.451 37 I N 4.665 125.437 120.570 0.336 0.000 2.382 37 I HA 0.386 4.556 4.170 -0.000 0.000 0.286 37 I C -0.235 176.036 176.117 0.256 0.000 1.002 37 I CA -0.379 61.116 61.300 0.326 0.000 1.135 37 I CB 1.606 39.740 38.000 0.223 0.000 1.288 37 I HN 0.506 nan 8.210 nan 0.000 0.448 38 N N 8.357 127.178 118.700 0.202 0.000 2.485 38 N HA 0.304 5.044 4.740 -0.000 0.000 0.243 38 N C -0.977 174.458 175.510 -0.125 0.000 0.987 38 N CA -0.456 52.667 53.050 0.123 0.000 0.940 38 N CB 0.909 39.543 38.487 0.245 0.000 1.122 38 N HN 0.355 nan 8.380 nan 0.000 0.509 39 I N 2.778 123.301 120.570 -0.078 0.000 2.282 39 I HA 0.149 4.319 4.170 -0.000 0.000 0.290 39 I C 0.549 176.570 176.117 -0.159 0.000 1.090 39 I CA -0.216 60.961 61.300 -0.205 0.000 1.231 39 I CB -0.416 37.501 38.000 -0.140 0.000 1.434 39 I HN 0.529 nan 8.210 nan 0.000 0.487 40 S N 4.811 120.289 115.700 -0.368 0.000 3.581 40 S HA -0.200 4.269 4.470 -0.000 0.000 0.354 40 S C 1.347 176.008 174.600 0.100 0.000 1.059 40 S CA 1.057 59.224 58.200 -0.055 0.000 1.060 40 S CB -1.196 62.005 63.200 0.002 0.000 0.908 40 S HN 1.255 nan 8.310 nan 0.000 0.475 41 G N -1.199 107.695 108.800 0.157 0.000 2.254 41 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.225 41 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.225 41 G C -0.164 174.786 174.900 0.082 0.000 1.003 41 G CA -0.015 45.176 45.100 0.151 0.000 0.622 41 G HN 0.977 nan 8.290 nan 0.000 0.507 42 L N 2.725 123.985 121.223 0.062 0.000 2.261 42 L HA 0.672 5.012 4.340 -0.000 0.000 0.289 42 L C 0.643 177.500 176.870 -0.022 0.000 1.059 42 L CA -0.700 54.139 54.840 -0.002 0.000 0.816 42 L CB 0.404 42.481 42.059 0.031 0.000 1.191 42 L HN 0.238 nan 8.230 nan 0.000 0.431 43 R N 4.942 125.386 120.500 -0.092 0.000 2.254 43 R HA 0.434 4.774 4.340 -0.000 0.000 0.318 43 R C -1.164 175.046 176.300 -0.150 0.000 1.031 43 R CA -0.319 55.775 56.100 -0.010 0.000 0.905 43 R CB 0.792 31.114 30.300 0.037 0.000 1.050 43 R HN 0.397 nan 8.270 nan 0.000 0.456 44 F N 0.988 121.000 119.950 0.103 0.000 2.458 44 F HA 0.329 4.855 4.527 -0.000 0.000 0.330 44 F C 0.443 176.327 175.800 0.140 0.000 1.082 44 F CA -0.702 57.387 58.000 0.148 0.000 0.995 44 F CB 1.729 40.886 39.000 0.262 0.000 1.170 44 F HN 0.304 nan 8.300 nan 0.000 0.478 45 E N 1.622 121.994 120.200 0.288 0.000 2.218 45 E HA 0.574 4.923 4.350 -0.000 0.000 0.263 45 E C -1.497 175.215 176.600 0.188 0.000 0.879 45 E CA -0.726 55.795 56.400 0.202 0.000 0.762 45 E CB 2.820 32.599 29.700 0.132 0.000 1.166 45 E HN 0.366 nan 8.360 nan 0.000 0.415 46 V N 3.195 123.206 119.914 0.162 0.000 2.841 46 V HA 0.224 4.344 4.120 -0.000 0.000 0.310 46 V C -1.044 175.098 176.094 0.080 0.000 1.090 46 V CA -0.634 61.734 62.300 0.113 0.000 0.930 46 V CB 2.138 34.011 31.823 0.084 0.000 1.014 46 V HN 0.677 nan 8.190 nan 0.000 0.425 47 Q N 3.588 123.422 119.800 0.057 0.000 2.361 47 Q HA 0.158 4.498 4.340 -0.000 0.000 0.276 47 Q C 0.988 177.004 176.000 0.027 0.000 1.022 47 Q CA 0.108 55.937 55.803 0.043 0.000 0.898 47 Q CB 1.205 29.961 28.738 0.030 0.000 1.246 47 Q HN 0.778 nan 8.270 nan 0.000 0.410 48 L N 2.813 124.055 121.223 0.031 0.000 2.083 48 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 48 L C 1.967 178.837 176.870 -0.000 0.000 1.083 48 L CA 1.538 56.390 54.840 0.019 0.000 0.752 48 L CB -0.074 42.004 42.059 0.032 0.000 0.899 48 L HN 0.653 nan 8.230 nan 0.000 0.433 49 K N -1.123 119.278 120.400 0.000 0.000 2.147 49 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 49 K C 1.891 178.480 176.600 -0.018 0.000 1.049 49 K CA 1.752 58.031 56.287 -0.013 0.000 0.936 49 K CB -0.291 32.201 32.500 -0.014 0.000 0.722 49 K HN 0.342 nan 8.250 nan 0.000 0.446 50 T N 2.134 116.685 114.554 -0.006 0.000 2.720 50 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 50 T C 1.875 176.608 174.700 0.054 0.000 1.037 50 T CA 1.094 63.202 62.100 0.013 0.000 1.144 50 T CB -0.144 68.735 68.868 0.018 0.000 0.864 50 T HN 0.129 nan 8.240 nan 0.000 0.444 51 L N 0.670 121.874 121.223 -0.032 0.000 2.072 51 L HA 0.045 4.385 4.340 -0.000 0.000 0.205 51 L C 3.068 179.995 176.870 0.095 0.000 1.079 51 L CA 1.006 55.796 54.840 -0.085 0.000 0.752 51 L CB -0.731 41.206 42.059 -0.203 0.000 0.906 51 L HN 0.223 nan 8.230 nan 0.000 0.436 52 A N -0.241 122.595 122.820 0.026 0.000 2.076 52 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 52 A C 2.177 179.742 177.584 -0.033 0.000 1.160 52 A CA 1.319 53.364 52.037 0.012 0.000 0.653 52 A CB -0.441 18.551 19.000 -0.013 0.000 0.801 52 A HN 0.512 nan 8.150 nan 0.000 0.455 53 Q N -1.642 118.089 119.800 -0.114 0.000 2.234 53 Q HA -0.102 4.237 4.340 -0.000 0.000 0.206 53 Q C -0.448 175.196 176.000 -0.593 0.000 0.980 53 Q CA 0.815 56.385 55.803 -0.387 0.000 0.869 53 Q CB -0.130 28.252 28.738 -0.593 0.000 0.912 53 Q HN 0.761 nan 8.270 nan 0.000 0.436 54 F N 0.600 120.597 119.950 0.078 0.000 2.453 54 F HA 0.249 4.776 4.527 -0.000 0.000 0.358 54 F C -1.724 174.144 175.800 0.114 0.000 1.129 54 F CA -2.187 55.854 58.000 0.068 0.000 1.200 54 F CB 1.413 40.423 39.000 0.017 0.000 1.431 54 F HN -0.068 nan 8.300 nan 0.000 0.503 55 P HA -0.101 nan 4.420 nan 0.000 0.233 55 P C 0.554 177.925 177.300 0.117 0.000 1.167 55 P CA 1.152 64.325 63.100 0.121 0.000 0.770 55 P CB 0.304 32.040 31.700 0.060 0.000 0.837 56 E N -0.119 120.161 120.200 0.132 0.000 2.478 56 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 56 E C 1.011 177.662 176.600 0.085 0.000 1.045 56 E CA 0.282 56.736 56.400 0.091 0.000 0.868 56 E CB -0.101 29.644 29.700 0.076 0.000 0.885 56 E HN 0.378 nan 8.360 nan 0.000 0.505 57 T N -2.148 112.488 114.554 0.137 0.000 2.824 57 T HA 0.193 4.543 4.350 -0.000 0.000 0.277 57 T C 1.187 175.953 174.700 0.109 0.000 0.975 57 T CA -0.747 61.424 62.100 0.120 0.000 0.966 57 T CB 1.348 70.348 68.868 0.219 0.000 1.054 57 T HN 0.011 nan 8.240 nan 0.000 0.533 58 L N 0.056 121.321 121.223 0.071 0.000 1.994 58 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 58 L C 2.511 179.438 176.870 0.095 0.000 1.071 58 L CA 1.446 56.313 54.840 0.046 0.000 0.745 58 L CB -0.498 41.517 42.059 -0.072 0.000 0.892 58 L HN 0.695 nan 8.230 nan 0.000 0.431 59 L N -0.729 120.556 121.223 0.103 0.000 2.291 59 L HA -0.066 4.274 4.340 -0.000 0.000 0.214 59 L C 2.308 179.170 176.870 -0.012 0.000 1.120 59 L CA 0.851 55.687 54.840 -0.007 0.000 0.799 59 L CB -0.713 41.251 42.059 -0.159 0.000 0.925 59 L HN 0.388 nan 8.230 nan 0.000 0.446 60 G N -1.723 107.151 108.800 0.123 0.000 2.777 60 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.211 60 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.211 60 G C 0.113 175.067 174.900 0.090 0.000 1.149 60 G CA -0.095 45.090 45.100 0.141 0.000 0.785 60 G HN 0.166 nan 8.290 nan 0.000 0.536 61 D N 0.073 120.522 120.400 0.081 0.000 2.349 61 D HA 0.293 4.933 4.640 -0.000 0.000 0.232 61 D C -1.322 175.013 176.300 0.059 0.000 1.071 61 D CA -2.492 51.547 54.000 0.066 0.000 0.832 61 D CB 2.397 43.238 40.800 0.068 0.000 1.086 61 D HN -0.101 nan 8.370 nan 0.000 0.504 62 P HA -0.180 nan 4.420 nan 0.000 0.216 62 P C 0.775 178.119 177.300 0.075 0.000 1.150 62 P CA 1.426 64.558 63.100 0.054 0.000 0.843 62 P CB 0.408 32.129 31.700 0.035 0.000 0.787 63 K N -0.098 120.342 120.400 0.066 0.000 2.155 63 K HA -0.061 4.258 4.320 -0.000 0.000 0.203 63 K C 2.145 178.803 176.600 0.097 0.000 1.052 63 K CA 1.119 57.448 56.287 0.069 0.000 0.948 63 K CB -0.158 32.372 32.500 0.049 0.000 0.728 63 K HN 0.185 nan 8.250 nan 0.000 0.448 64 K N 0.771 121.237 120.400 0.110 0.000 2.098 64 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 64 K C 2.132 178.890 176.600 0.263 0.000 1.051 64 K CA 1.006 57.384 56.287 0.152 0.000 0.957 64 K CB 0.035 32.602 32.500 0.112 0.000 0.738 64 K HN 0.161 nan 8.250 nan 0.000 0.447 65 R N 1.020 121.656 120.500 0.226 0.000 2.189 65 R HA 0.033 4.373 4.340 -0.000 0.000 0.218 65 R C 2.111 178.697 176.300 0.478 0.000 1.074 65 R CA 0.969 57.251 56.100 0.302 0.000 0.991 65 R CB -0.400 29.893 30.300 -0.012 0.000 0.883 65 R HN 0.098 nan 8.270 nan 0.000 0.457 66 M N 1.149 120.954 119.600 0.342 0.000 2.279 66 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 66 M C 1.703 178.154 176.300 0.251 0.000 1.062 66 M CA 1.584 57.067 55.300 0.305 0.000 1.099 66 M CB 0.054 32.743 32.600 0.148 0.000 1.394 66 M HN 0.176 nan 8.290 nan 0.000 0.426 67 R N -1.014 119.581 120.500 0.159 0.000 2.237 67 R HA -0.126 4.214 4.340 -0.000 0.000 0.219 67 R C 0.522 176.643 176.300 -0.299 0.000 1.080 67 R CA 1.003 57.046 56.100 -0.096 0.000 0.995 67 R CB -0.059 30.102 30.300 -0.231 0.000 0.875 67 R HN 0.492 nan 8.270 nan 0.000 0.462 68 Y N -1.395 119.001 120.300 0.159 0.000 2.555 68 Y HA 0.157 4.706 4.550 -0.000 0.000 0.259 68 Y C 0.051 176.018 175.900 0.112 0.000 1.179 68 Y CA -0.903 57.210 58.100 0.022 0.000 1.230 68 Y CB 0.225 38.464 38.460 -0.368 0.000 1.146 68 Y HN -0.107 nan 8.280 nan 0.000 0.526 69 F N 2.039 122.049 119.950 0.100 0.000 2.412 69 F HA 0.315 4.842 4.527 0.000 0.000 0.348 69 F C -0.098 175.622 175.800 -0.134 0.000 1.102 69 F CA -1.032 56.865 58.000 -0.172 0.000 1.196 69 F CB 0.649 39.520 39.000 -0.214 0.000 1.144 69 F HN -0.068 nan 8.300 nan 0.000 0.541 70 D N 8.276 128.059 120.400 -1.027 0.000 2.427 70 D HA 0.317 4.957 4.640 -0.000 0.000 0.226 70 D C -1.975 173.649 176.300 -1.127 0.000 1.076 70 D CA -2.622 50.914 54.000 -0.774 0.000 0.849 70 D CB 1.668 42.204 40.800 -0.440 0.000 1.052 70 D HN 0.248 nan 8.370 nan 0.000 0.515 71 P HA -0.048 nan 4.420 nan 0.000 0.229 71 P C 1.626 178.789 177.300 -0.228 0.000 1.160 71 P CA 0.386 63.255 63.100 -0.384 0.000 0.777 71 P CB 0.635 32.302 31.700 -0.056 0.000 0.814 72 L N -0.474 120.609 121.223 -0.234 0.000 2.044 72 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 72 L C 2.511 179.296 176.870 -0.142 0.000 1.075 72 L CA 1.496 56.245 54.840 -0.152 0.000 0.747 72 L CB -0.489 41.486 42.059 -0.141 0.000 0.903 72 L HN -0.088 nan 8.230 nan 0.000 0.435 73 R N -0.625 119.759 120.500 -0.192 0.000 2.362 73 R HA 0.097 4.437 4.340 -0.000 0.000 0.227 73 R C 0.123 176.348 176.300 -0.126 0.000 0.905 73 R CA -0.055 55.967 56.100 -0.132 0.000 1.067 73 R CB 0.030 30.264 30.300 -0.110 0.000 1.078 73 R HN 0.316 nan 8.270 nan 0.000 0.516 74 N N 2.068 120.636 118.700 -0.220 0.000 2.708 74 N HA -0.198 4.542 4.740 -0.000 0.000 0.255 74 N C -1.152 174.330 175.510 -0.047 0.000 1.046 74 N CA 0.727 53.718 53.050 -0.099 0.000 0.715 74 N CB -0.320 38.200 38.487 0.053 0.000 0.895 74 N HN 0.582 nan 8.380 nan 0.000 0.545 75 E N -0.221 119.826 120.200 -0.255 0.000 2.437 75 E HA 0.282 4.632 4.350 -0.000 0.000 0.280 75 E C -1.496 174.980 176.600 -0.206 0.000 1.044 75 E CA -0.909 55.452 56.400 -0.065 0.000 0.826 75 E CB 0.682 30.411 29.700 0.049 0.000 1.358 75 E HN 0.156 nan 8.360 nan 0.000 0.459 76 Y N 0.549 120.963 120.300 0.190 0.000 2.323 76 Y HA 0.498 5.048 4.550 -0.000 0.000 0.331 76 Y C -0.636 175.298 175.900 0.056 0.000 1.092 76 Y CA -0.624 57.562 58.100 0.143 0.000 1.150 76 Y CB 1.237 39.840 38.460 0.238 0.000 1.200 76 Y HN 0.441 nan 8.280 nan 0.000 0.472 77 F N 4.188 124.068 119.950 -0.118 0.000 2.493 77 F HA 0.638 5.165 4.527 -0.000 0.000 0.329 77 F C -1.835 173.775 175.800 -0.316 0.000 1.126 77 F CA -1.427 56.507 58.000 -0.111 0.000 0.937 77 F CB 0.674 39.632 39.000 -0.070 0.000 1.146 77 F HN 0.289 nan 8.300 nan 0.000 0.442 78 F N 4.128 123.746 119.950 -0.554 0.000 2.493 78 F HA 0.287 4.814 4.527 -0.000 0.000 0.329 78 F C 0.011 175.427 175.800 -0.641 0.000 1.126 78 F CA -0.883 56.883 58.000 -0.390 0.000 0.937 78 F CB 1.360 40.170 39.000 -0.315 0.000 1.146 78 F HN 0.330 nan 8.300 nan 0.000 0.442 79 D N 4.571 124.912 120.400 -0.099 0.000 2.845 79 D HA 0.172 4.812 4.640 -0.000 0.000 0.235 79 D C 0.404 176.656 176.300 -0.080 0.000 1.158 79 D CA 0.285 54.279 54.000 -0.009 0.000 0.990 79 D CB 0.081 40.988 40.800 0.177 0.000 1.094 79 D HN 0.465 nan 8.370 nan 0.000 0.486 80 R N 0.137 120.558 120.500 -0.131 0.000 2.987 80 R HA 0.305 4.645 4.340 -0.000 0.000 0.248 80 R C 0.259 176.528 176.300 -0.053 0.000 1.264 80 R CA -0.918 55.097 56.100 -0.143 0.000 1.026 80 R CB 1.372 31.527 30.300 -0.242 0.000 1.286 80 R HN 0.070 nan 8.270 nan 0.000 0.483 81 N N 1.232 119.922 118.700 -0.016 0.000 2.447 81 N HA -0.042 4.698 4.740 -0.000 0.000 0.263 81 N C 0.455 176.026 175.510 0.102 0.000 1.226 81 N CA 0.239 53.319 53.050 0.050 0.000 0.906 81 N CB 0.768 39.299 38.487 0.074 0.000 1.060 81 N HN 0.393 nan 8.380 nan 0.000 0.468 82 R N 3.608 124.174 120.500 0.111 0.000 2.062 82 R HA -0.031 4.309 4.340 -0.000 0.000 0.229 82 R C -0.753 175.683 176.300 0.226 0.000 1.128 82 R CA 1.268 57.474 56.100 0.176 0.000 0.960 82 R CB -0.931 29.457 30.300 0.148 0.000 0.855 82 R HN 0.570 nan 8.270 nan 0.000 0.432 83 P HA -0.036 nan 4.420 nan 0.000 0.220 83 P C 0.749 178.143 177.300 0.157 0.000 1.148 83 P CA 1.319 64.505 63.100 0.144 0.000 0.803 83 P CB 0.139 31.892 31.700 0.088 0.000 0.782 84 S N -1.449 114.378 115.700 0.211 0.000 2.428 84 S HA -0.078 4.392 4.470 -0.000 0.000 0.230 84 S C 1.490 176.247 174.600 0.262 0.000 1.014 84 S CA 0.558 58.947 58.200 0.314 0.000 0.957 84 S CB -0.970 62.472 63.200 0.402 0.000 0.784 84 S HN 0.104 nan 8.310 nan 0.000 0.499 85 F N 2.703 122.661 119.950 0.014 0.000 2.325 85 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 85 F C 1.800 177.442 175.800 -0.262 0.000 1.090 85 F CA 0.795 58.646 58.000 -0.248 0.000 1.392 85 F CB -0.233 38.459 39.000 -0.513 0.000 1.053 85 F HN 0.099 nan 8.300 nan 0.000 0.521 86 D N 0.360 120.755 120.400 -0.007 0.000 2.133 86 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 86 D C 2.338 178.600 176.300 -0.063 0.000 0.997 86 D CA 1.596 55.614 54.000 0.030 0.000 0.840 86 D CB -0.408 40.471 40.800 0.132 0.000 0.947 86 D HN 0.389 nan 8.370 nan 0.000 0.452 87 A N 0.913 123.719 122.820 -0.025 0.000 1.929 87 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 87 A C 2.235 179.857 177.584 0.063 0.000 1.176 87 A CA 0.606 52.682 52.037 0.065 0.000 0.628 87 A CB -0.326 18.695 19.000 0.036 0.000 0.816 87 A HN 0.106 nan 8.150 nan 0.000 0.444 88 I N -0.420 120.063 120.570 -0.145 0.000 2.179 88 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 88 I C 2.459 178.371 176.117 -0.343 0.000 1.088 88 I CA 1.328 62.412 61.300 -0.361 0.000 1.357 88 I CB -1.265 36.267 38.000 -0.780 0.000 1.051 88 I HN 0.377 nan 8.210 nan 0.000 0.409 89 L N 0.320 121.123 121.223 -0.700 0.000 2.046 89 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 89 L C 2.567 179.444 176.870 0.011 0.000 1.077 89 L CA 1.762 56.360 54.840 -0.404 0.000 0.747 89 L CB -1.136 40.609 42.059 -0.523 0.000 0.896 89 L HN 0.229 nan 8.230 nan 0.000 0.432 90 Y N -1.295 118.960 120.300 -0.075 0.000 2.333 90 Y HA -0.304 4.246 4.550 -0.000 0.000 0.290 90 Y C 2.439 178.363 175.900 0.041 0.000 1.144 90 Y CA 1.733 59.835 58.100 0.003 0.000 1.228 90 Y CB -0.596 37.862 38.460 -0.004 0.000 0.985 90 Y HN 0.439 nan 8.280 nan 0.000 0.542 91 Y N -0.424 119.793 120.300 -0.137 0.000 2.165 91 Y HA -0.360 4.190 4.550 -0.000 0.000 0.286 91 Y C 1.639 177.372 175.900 -0.278 0.000 1.155 91 Y CA 2.121 60.045 58.100 -0.293 0.000 1.164 91 Y CB -0.985 37.252 38.460 -0.372 0.000 0.978 91 Y HN 0.197 nan 8.280 nan 0.000 0.513 92 Y N 0.377 120.549 120.300 -0.213 0.000 2.184 92 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 92 Y C 2.672 178.481 175.900 -0.152 0.000 1.129 92 Y CA 1.848 59.880 58.100 -0.114 0.000 1.144 92 Y CB -0.764 37.695 38.460 -0.002 0.000 0.995 92 Y HN 0.139 nan 8.280 nan 0.000 0.513 93 Q N -0.260 119.541 119.800 0.002 0.000 2.135 93 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 93 Q C 2.234 178.120 176.000 -0.191 0.000 0.981 93 Q CA 2.012 57.779 55.803 -0.061 0.000 0.856 93 Q CB -0.324 28.419 28.738 0.009 0.000 0.902 93 Q HN 0.517 nan 8.270 nan 0.000 0.425 94 S N -1.333 114.106 115.700 -0.435 0.000 2.562 94 S HA 0.183 4.653 4.470 -0.000 0.000 0.221 94 S C 1.344 175.785 174.600 -0.266 0.000 0.975 94 S CA 0.296 58.225 58.200 -0.453 0.000 0.918 94 S CB 0.517 63.195 63.200 -0.870 0.000 0.772 94 S HN 0.516 nan 8.310 nan 0.000 0.531 95 G N 0.239 108.905 108.800 -0.222 0.000 2.149 95 G HA2 0.173 4.133 3.960 -0.000 0.000 0.235 95 G HA3 0.173 4.133 3.960 -0.000 0.000 0.235 95 G C 0.807 175.658 174.900 -0.081 0.000 1.018 95 G CA 0.067 45.090 45.100 -0.128 0.000 0.728 95 G HN 1.827 nan 8.290 nan 0.000 0.508 96 G N -1.524 107.066 108.800 -0.350 0.000 2.198 96 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.156 96 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.156 96 G C 0.160 174.963 174.900 -0.161 0.000 1.012 96 G CA 0.180 45.007 45.100 -0.455 0.000 0.692 96 G HN 0.903 nan 8.290 nan 0.000 0.492 97 R N 0.192 120.601 120.500 -0.151 0.000 2.210 97 R HA 0.536 4.876 4.340 -0.000 0.000 0.338 97 R C -0.653 175.730 176.300 0.139 0.000 1.062 97 R CA -0.518 55.585 56.100 0.006 0.000 0.902 97 R CB 1.345 31.640 30.300 -0.008 0.000 1.050 97 R HN 0.157 nan 8.270 nan 0.000 0.461 98 L N 4.187 125.514 121.223 0.173 0.000 2.276 98 L HA 0.383 4.723 4.340 -0.000 0.000 0.286 98 L C -0.736 176.218 176.870 0.140 0.000 1.024 98 L CA -0.200 54.736 54.840 0.160 0.000 0.826 98 L CB 0.675 42.741 42.059 0.011 0.000 1.211 98 L HN 0.438 nan 8.230 nan 0.000 0.422 99 R N 4.174 124.763 120.500 0.148 0.000 2.628 99 R HA 0.440 4.780 4.340 -0.000 0.000 0.288 99 R C -0.848 175.362 176.300 -0.151 0.000 0.980 99 R CA -0.825 55.297 56.100 0.037 0.000 0.891 99 R CB 2.036 32.352 30.300 0.027 0.000 1.188 99 R HN 0.638 nan 8.270 nan 0.000 0.450 100 R N 3.033 123.368 120.500 -0.275 0.000 2.298 100 R HA 0.301 4.641 4.340 -0.000 0.000 0.310 100 R C -2.009 173.994 176.300 -0.496 0.000 1.068 100 R CA -1.369 54.303 56.100 -0.712 0.000 0.957 100 R CB 0.539 30.587 30.300 -0.419 0.000 1.003 100 R HN 0.243 nan 8.270 nan 0.000 0.454 101 P HA -0.036 nan 4.420 nan 0.000 0.267 101 P C 0.619 177.789 177.300 -0.216 0.000 1.205 101 P CA -0.255 62.664 63.100 -0.302 0.000 0.765 101 P CB 0.891 32.441 31.700 -0.250 0.000 0.828 102 V N 2.933 122.764 119.914 -0.139 0.000 2.380 102 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 102 V C 1.952 178.002 176.094 -0.073 0.000 1.063 102 V CA 2.335 64.578 62.300 -0.095 0.000 1.055 102 V CB -1.210 30.572 31.823 -0.068 0.000 0.657 102 V HN 0.754 nan 8.190 nan 0.000 0.455 103 N N -0.222 118.439 118.700 -0.066 0.000 2.521 103 N HA -0.032 4.708 4.740 -0.000 0.000 0.188 103 N C 0.017 175.511 175.510 -0.028 0.000 1.146 103 N CA -0.011 53.017 53.050 -0.037 0.000 0.893 103 N CB 0.338 38.810 38.487 -0.024 0.000 0.975 103 N HN 0.376 nan 8.380 nan 0.000 0.451 104 V N 2.419 122.302 119.914 -0.052 0.000 2.409 104 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 104 V C -2.183 173.910 176.094 -0.001 0.000 1.020 104 V CA -1.809 60.485 62.300 -0.010 0.000 0.848 104 V CB 1.376 33.205 31.823 0.011 0.000 0.990 104 V HN 0.085 nan 8.190 nan 0.000 0.430 105 P HA 0.056 nan 4.420 nan 0.000 0.268 105 P C 0.742 178.087 177.300 0.076 0.000 1.208 105 P CA -0.251 62.871 63.100 0.036 0.000 0.777 105 P CB 0.719 32.441 31.700 0.036 0.000 0.875 106 L N 3.136 124.397 121.223 0.062 0.000 2.042 106 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 106 L C 1.739 178.670 176.870 0.103 0.000 1.076 106 L CA 2.147 57.045 54.840 0.096 0.000 0.749 106 L CB -1.205 40.890 42.059 0.059 0.000 0.893 106 L HN 0.438 nan 8.230 nan 0.000 0.432 107 D N -0.761 119.679 120.400 0.066 0.000 2.144 107 D HA -0.246 4.394 4.640 -0.000 0.000 0.200 107 D C 2.179 178.513 176.300 0.057 0.000 0.978 107 D CA 1.877 55.906 54.000 0.049 0.000 0.833 107 D CB -0.669 40.150 40.800 0.031 0.000 0.961 107 D HN 0.501 nan 8.370 nan 0.000 0.470 108 I N -0.520 120.097 120.570 0.077 0.000 2.202 108 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 108 I C 2.391 178.582 176.117 0.124 0.000 1.091 108 I CA 0.799 62.148 61.300 0.083 0.000 1.368 108 I CB -0.322 37.730 38.000 0.086 0.000 1.058 108 I HN -0.140 nan 8.210 nan 0.000 0.410 109 F N 1.599 121.554 119.950 0.009 0.000 2.171 109 F HA -0.216 4.311 4.527 -0.000 0.000 0.300 109 F C 2.675 178.480 175.800 0.008 0.000 1.090 109 F CA 1.529 59.536 58.000 0.012 0.000 1.293 109 F CB -0.358 38.642 39.000 -0.000 0.000 1.013 109 F HN -0.062 nan 8.300 nan 0.000 0.486 110 S N -0.273 115.427 115.700 -0.000 0.000 2.399 110 S HA -0.222 4.248 4.470 -0.000 0.000 0.231 110 S C 1.837 176.369 174.600 -0.112 0.000 1.022 110 S CA 1.339 59.484 58.200 -0.091 0.000 0.983 110 S CB -0.375 62.817 63.200 -0.014 0.000 0.803 110 S HN 0.425 nan 8.310 nan 0.000 0.480 111 E N 1.694 121.857 120.200 -0.062 0.000 2.106 111 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 111 E C 1.878 178.439 176.600 -0.065 0.000 0.984 111 E CA 1.145 57.516 56.400 -0.047 0.000 0.806 111 E CB -0.197 29.489 29.700 -0.022 0.000 0.750 111 E HN 0.289 nan 8.360 nan 0.000 0.458 112 E N 0.280 120.420 120.200 -0.101 0.000 2.072 112 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 112 E C 2.355 178.925 176.600 -0.050 0.000 0.985 112 E CA 0.902 57.268 56.400 -0.056 0.000 0.801 112 E CB -0.357 29.339 29.700 -0.007 0.000 0.750 112 E HN 0.412 nan 8.360 nan 0.000 0.452 113 I N 0.958 121.347 120.570 -0.301 0.000 2.163 113 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 113 I C 2.602 178.628 176.117 -0.151 0.000 1.085 113 I CA 1.311 62.436 61.300 -0.291 0.000 1.347 113 I CB -0.208 37.548 38.000 -0.406 0.000 1.044 113 I HN 0.024 nan 8.210 nan 0.000 0.408 114 R N -0.152 120.275 120.500 -0.121 0.000 2.081 114 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 114 R C 2.371 178.619 176.300 -0.088 0.000 1.131 114 R CA 1.710 57.756 56.100 -0.089 0.000 0.960 114 R CB -0.586 29.680 30.300 -0.057 0.000 0.856 114 R HN 0.292 nan 8.270 nan 0.000 0.436 115 F N 0.531 120.352 119.950 -0.216 0.000 2.134 115 F HA -0.223 4.304 4.527 0.000 0.000 0.299 115 F C 1.411 176.985 175.800 -0.377 0.000 1.097 115 F CA 1.461 59.269 58.000 -0.321 0.000 1.264 115 F CB -0.245 38.472 39.000 -0.472 0.000 1.001 115 F HN -0.039 nan 8.300 nan 0.000 0.479 116 Y N 0.844 121.032 120.300 -0.187 0.000 2.578 116 Y HA 0.061 4.611 4.550 -0.000 0.000 0.297 116 Y C 0.506 176.270 175.900 -0.228 0.000 1.176 116 Y CA 0.499 58.447 58.100 -0.254 0.000 1.315 116 Y CB -0.681 37.711 38.460 -0.113 0.000 1.031 116 Y HN 0.135 nan 8.280 nan 0.000 0.524 117 E N -0.041 120.079 120.200 -0.134 0.000 2.252 117 E HA -0.263 4.087 4.350 -0.000 0.000 0.218 117 E C 0.513 177.044 176.600 -0.115 0.000 1.253 117 E CA 0.177 56.506 56.400 -0.119 0.000 0.705 117 E CB -1.578 28.057 29.700 -0.108 0.000 1.172 117 E HN 0.593 nan 8.360 nan 0.000 0.369 118 L N -0.566 120.541 121.223 -0.194 0.000 2.249 118 L HA 0.078 4.417 4.340 -0.000 0.000 0.207 118 L C 1.881 178.572 176.870 -0.298 0.000 1.090 118 L CA 0.590 55.222 54.840 -0.346 0.000 0.802 118 L CB -0.503 41.175 42.059 -0.635 0.000 0.947 118 L HN 0.388 nan 8.230 nan 0.000 0.453 119 G N 0.000 108.669 108.800 -0.219 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 45.004 45.100 -0.160 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925