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 1qdw_1_H DATA FIRST_RESID 33 DATA SEQUENCE ERVVINISGL RFETQLKTLA 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 0.000 176.638 176.600 0.064 0.000 1.382 33 E CA 0.000 56.428 56.400 0.047 0.000 0.976 33 E CB 0.000 29.723 29.700 0.038 0.000 0.812 34 R N 0.603 121.146 120.500 0.070 0.000 1.639 34 R HA -0.152 4.188 4.340 -0.000 0.000 0.381 34 R C -1.453 174.921 176.300 0.123 0.000 1.282 34 R CA 0.453 56.607 56.100 0.090 0.000 1.204 34 R CB -0.309 30.040 30.300 0.081 0.000 3.444 34 R HN 0.290 nan 8.270 nan 0.000 0.482 35 V N 5.271 125.276 119.914 0.151 0.000 2.680 35 V HA 0.731 4.851 4.120 -0.000 0.000 0.309 35 V C -0.541 175.700 176.094 0.246 0.000 1.052 35 V CA -0.640 61.797 62.300 0.227 0.000 0.908 35 V CB 2.328 34.301 31.823 0.250 0.000 1.001 35 V HN 0.407 nan 8.190 nan 0.000 0.431 36 V N 7.588 127.675 119.914 0.288 0.000 2.427 36 V HA 0.532 4.652 4.120 -0.000 0.000 0.286 36 V C -0.082 176.225 176.094 0.355 0.000 1.034 36 V CA -0.348 62.113 62.300 0.268 0.000 0.893 36 V CB 1.504 33.444 31.823 0.196 0.000 0.982 36 V HN 0.725 nan 8.190 nan 0.000 0.452 37 I N 4.474 125.245 120.570 0.334 0.000 2.411 37 I HA 0.350 4.520 4.170 -0.000 0.000 0.284 37 I C -0.205 176.085 176.117 0.288 0.000 1.012 37 I CA -0.382 61.111 61.300 0.322 0.000 1.119 37 I CB 1.456 39.557 38.000 0.168 0.000 1.261 37 I HN 0.500 nan 8.210 nan 0.000 0.448 38 N N 8.192 127.076 118.700 0.307 0.000 2.437 38 N HA 0.264 5.004 4.740 -0.000 0.000 0.243 38 N C -0.812 174.844 175.510 0.244 0.000 1.041 38 N CA -0.352 52.882 53.050 0.307 0.000 0.940 38 N CB 0.865 39.568 38.487 0.359 0.000 1.133 38 N HN 0.380 nan 8.380 nan 0.000 0.506 39 I N 2.830 123.503 120.570 0.173 0.000 2.310 39 I HA 0.109 4.279 4.170 -0.000 0.000 0.287 39 I C 0.553 176.741 176.117 0.119 0.000 1.073 39 I CA -0.207 61.111 61.300 0.030 0.000 1.216 39 I CB -0.451 37.507 38.000 -0.069 0.000 1.415 39 I HN 0.494 nan 8.210 nan 0.000 0.480 40 S N 4.818 120.571 115.700 0.088 0.000 3.614 40 S HA -0.205 4.265 4.470 -0.000 0.000 0.360 40 S C 1.371 176.123 174.600 0.254 0.000 1.023 40 S CA 1.018 59.355 58.200 0.227 0.000 1.114 40 S CB -1.161 62.104 63.200 0.109 0.000 0.907 40 S HN 1.224 nan 8.310 nan 0.000 0.470 41 G N -1.121 107.857 108.800 0.298 0.000 2.279 41 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.223 41 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.223 41 G C -0.129 174.854 174.900 0.138 0.000 1.015 41 G CA -0.017 45.191 45.100 0.180 0.000 0.621 41 G HN 0.978 nan 8.290 nan 0.000 0.506 42 L N 3.049 124.367 121.223 0.160 0.000 2.283 42 L HA 0.617 4.957 4.340 -0.000 0.000 0.287 42 L C 1.053 178.000 176.870 0.128 0.000 1.073 42 L CA -0.828 54.076 54.840 0.106 0.000 0.822 42 L CB 0.478 42.639 42.059 0.170 0.000 1.186 42 L HN 0.468 nan 8.230 nan 0.000 0.436 43 R N 3.990 124.492 120.500 0.004 0.000 2.308 43 R HA 0.457 4.797 4.340 -0.000 0.000 0.305 43 R C -1.506 174.739 176.300 -0.092 0.000 1.053 43 R CA -0.309 55.829 56.100 0.064 0.000 0.957 43 R CB 0.544 30.878 30.300 0.057 0.000 1.022 43 R HN 0.370 nan 8.270 nan 0.000 0.461 44 F N 1.067 121.081 119.950 0.106 0.000 2.538 44 F HA 0.458 4.986 4.527 0.000 0.000 0.325 44 F C 0.108 175.994 175.800 0.144 0.000 1.066 44 F CA -0.769 57.323 58.000 0.152 0.000 0.946 44 F CB 2.327 41.482 39.000 0.258 0.000 1.199 44 F HN 0.524 nan 8.300 nan 0.000 0.473 45 E N 0.610 120.986 120.200 0.293 0.000 2.292 45 E HA 0.558 4.908 4.350 -0.000 0.000 0.272 45 E C -1.115 175.597 176.600 0.186 0.000 0.881 45 E CA -0.682 55.843 56.400 0.209 0.000 0.754 45 E CB 2.860 32.642 29.700 0.137 0.000 1.201 45 E HN 0.617 nan 8.360 nan 0.000 0.425 46 T N 1.028 115.673 114.554 0.153 0.000 2.739 46 T HA 0.238 4.588 4.350 -0.000 0.000 0.303 46 T C -1.480 173.272 174.700 0.086 0.000 1.389 46 T CA -0.556 61.611 62.100 0.111 0.000 1.001 46 T CB 1.510 70.433 68.868 0.091 0.000 1.436 46 T HN 0.362 nan 8.240 nan 0.000 0.500 47 Q N 1.207 121.045 119.800 0.064 0.000 2.306 47 Q HA 0.449 4.789 4.340 -0.000 0.000 0.241 47 Q C 1.217 177.243 176.000 0.042 0.000 0.948 47 Q CA -0.319 55.516 55.803 0.053 0.000 0.886 47 Q CB 1.224 29.987 28.738 0.042 0.000 1.227 47 Q HN 0.550 nan 8.270 nan 0.000 0.457 48 L N 1.758 123.007 121.223 0.043 0.000 2.046 48 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 48 L C 2.293 179.176 176.870 0.022 0.000 1.077 48 L CA 1.552 56.412 54.840 0.034 0.000 0.747 48 L CB -0.169 41.913 42.059 0.038 0.000 0.896 48 L HN 0.694 nan 8.230 nan 0.000 0.432 49 K N -0.986 119.427 120.400 0.021 0.000 2.152 49 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 49 K C 1.783 178.397 176.600 0.023 0.000 1.048 49 K CA 1.858 58.153 56.287 0.014 0.000 0.933 49 K CB -0.004 32.500 32.500 0.007 0.000 0.721 49 K HN 0.291 nan 8.250 nan 0.000 0.447 50 T N 1.269 115.844 114.554 0.035 0.000 2.821 50 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 50 T C 1.656 176.433 174.700 0.129 0.000 1.046 50 T CA 1.128 63.268 62.100 0.068 0.000 1.139 50 T CB -0.011 68.891 68.868 0.056 0.000 0.871 50 T HN 0.165 nan 8.240 nan 0.000 0.454 51 L N 0.633 121.870 121.223 0.024 0.000 2.095 51 L HA 0.129 4.469 4.340 -0.000 0.000 0.204 51 L C 3.048 180.019 176.870 0.167 0.000 1.080 51 L CA 0.844 55.666 54.840 -0.029 0.000 0.759 51 L CB -0.684 41.262 42.059 -0.189 0.000 0.914 51 L HN 0.195 nan 8.230 nan 0.000 0.439 52 A N -0.281 122.586 122.820 0.078 0.000 2.076 52 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 52 A C 2.181 179.781 177.584 0.027 0.000 1.160 52 A CA 1.406 53.477 52.037 0.057 0.000 0.653 52 A CB -0.465 18.545 19.000 0.016 0.000 0.801 52 A HN 0.496 nan 8.150 nan 0.000 0.455 53 Q N -1.513 118.289 119.800 0.004 0.000 2.133 53 Q HA -0.175 4.165 4.340 -0.000 0.000 0.208 53 Q C -0.297 175.417 176.000 -0.477 0.000 0.991 53 Q CA 1.262 56.905 55.803 -0.267 0.000 0.867 53 Q CB -0.178 28.340 28.738 -0.368 0.000 0.911 53 Q HN 0.748 nan 8.270 nan 0.000 0.417 54 F N 0.451 120.441 119.950 0.068 0.000 2.366 54 F HA 0.232 4.759 4.527 -0.001 0.000 0.328 54 F C -1.628 174.229 175.800 0.095 0.000 1.180 54 F CA -2.240 55.785 58.000 0.041 0.000 1.232 54 F CB 1.059 40.038 39.000 -0.035 0.000 1.513 54 F HN -0.002 nan 8.300 nan 0.000 0.540 55 P HA -0.224 nan 4.420 nan 0.000 0.226 55 P C 1.056 178.418 177.300 0.103 0.000 1.146 55 P CA 1.357 64.519 63.100 0.103 0.000 0.773 55 P CB 0.255 31.980 31.700 0.042 0.000 0.772 56 E N 0.780 121.053 120.200 0.122 0.000 2.358 56 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 56 E C 0.695 177.347 176.600 0.085 0.000 1.010 56 E CA 0.541 56.994 56.400 0.088 0.000 0.856 56 E CB -1.199 28.550 29.700 0.082 0.000 0.795 56 E HN 0.256 nan 8.360 nan 0.000 0.504 57 T N -1.507 113.129 114.554 0.137 0.000 2.816 57 T HA 0.257 4.607 4.350 -0.000 0.000 0.282 57 T C 1.405 176.157 174.700 0.086 0.000 0.993 57 T CA -0.559 61.611 62.100 0.117 0.000 0.994 57 T CB 1.458 70.459 68.868 0.221 0.000 1.025 57 T HN 0.115 nan 8.240 nan 0.000 0.529 58 L N 0.143 121.387 121.223 0.035 0.000 2.046 58 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 58 L C 2.334 179.231 176.870 0.044 0.000 1.077 58 L CA 1.369 56.210 54.840 0.001 0.000 0.747 58 L CB -0.401 41.568 42.059 -0.149 0.000 0.896 58 L HN 0.692 nan 8.230 nan 0.000 0.432 59 L N -0.917 120.338 121.223 0.052 0.000 2.341 59 L HA 0.016 4.356 4.340 -0.000 0.000 0.214 59 L C 2.289 179.138 176.870 -0.035 0.000 1.115 59 L CA 0.731 55.543 54.840 -0.046 0.000 0.820 59 L CB -0.624 41.337 42.059 -0.164 0.000 0.944 59 L HN 0.331 nan 8.230 nan 0.000 0.452 60 G N -1.712 107.148 108.800 0.101 0.000 2.985 60 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.209 60 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.209 60 G C 0.096 175.043 174.900 0.078 0.000 1.165 60 G CA -0.036 45.143 45.100 0.132 0.000 0.776 60 G HN 0.117 nan 8.290 nan 0.000 0.541 61 D N 0.055 120.489 120.400 0.057 0.000 2.440 61 D HA 0.247 4.887 4.640 -0.000 0.000 0.239 61 D C -1.425 174.897 176.300 0.037 0.000 1.084 61 D CA -2.040 51.988 54.000 0.046 0.000 0.843 61 D CB 2.641 43.471 40.800 0.051 0.000 1.097 61 D HN -0.061 nan 8.370 nan 0.000 0.531 62 P HA -0.190 nan 4.420 nan 0.000 0.219 62 P C 1.200 178.534 177.300 0.057 0.000 1.146 62 P CA 0.954 64.076 63.100 0.037 0.000 0.808 62 P CB 0.581 32.296 31.700 0.025 0.000 0.779 63 K N 0.834 121.263 120.400 0.049 0.000 2.103 63 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 63 K C 2.042 178.687 176.600 0.074 0.000 1.052 63 K CA 1.243 57.562 56.287 0.052 0.000 0.945 63 K CB -0.094 32.429 32.500 0.038 0.000 0.722 63 K HN -0.010 nan 8.250 nan 0.000 0.443 64 K N 0.356 120.806 120.400 0.082 0.000 2.186 64 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 64 K C 2.231 178.961 176.600 0.217 0.000 1.052 64 K CA 1.203 57.559 56.287 0.115 0.000 0.965 64 K CB 0.052 32.599 32.500 0.077 0.000 0.746 64 K HN 0.276 nan 8.250 nan 0.000 0.457 65 R N 0.927 121.546 120.500 0.198 0.000 2.161 65 R HA 0.075 4.415 4.340 -0.000 0.000 0.213 65 R C 2.194 178.775 176.300 0.469 0.000 1.055 65 R CA 0.695 56.976 56.100 0.303 0.000 0.996 65 R CB -0.507 29.749 30.300 -0.073 0.000 0.901 65 R HN 0.081 nan 8.270 nan 0.000 0.456 66 M N 1.777 121.571 119.600 0.323 0.000 2.103 66 M HA -0.280 4.200 4.480 -0.000 0.000 0.255 66 M C 2.514 178.967 176.300 0.255 0.000 1.074 66 M CA 2.115 57.587 55.300 0.285 0.000 1.090 66 M CB -0.221 32.458 32.600 0.131 0.000 1.325 66 M HN 0.243 nan 8.290 nan 0.000 0.403 67 R N -0.708 119.861 120.500 0.116 0.000 2.211 67 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 67 R C 0.695 176.823 176.300 -0.287 0.000 1.144 67 R CA 1.816 57.836 56.100 -0.134 0.000 0.992 67 R CB -0.258 29.853 30.300 -0.315 0.000 0.869 67 R HN 0.586 nan 8.270 nan 0.000 0.462 68 Y N -1.440 118.971 120.300 0.185 0.000 2.458 68 Y HA 0.153 4.702 4.550 -0.000 0.000 0.256 68 Y C 0.010 176.005 175.900 0.158 0.000 1.159 68 Y CA -0.872 57.253 58.100 0.041 0.000 1.261 68 Y CB 0.223 38.456 38.460 -0.380 0.000 1.119 68 Y HN -0.069 nan 8.280 nan 0.000 0.524 69 F N 2.431 122.449 119.950 0.114 0.000 2.484 69 F HA 0.153 4.680 4.527 -0.000 0.000 0.360 69 F C 0.265 175.984 175.800 -0.135 0.000 1.101 69 F CA -0.831 57.038 58.000 -0.218 0.000 1.251 69 F CB 0.533 39.376 39.000 -0.262 0.000 1.132 69 F HN -0.038 nan 8.300 nan 0.000 0.570 70 D N 8.400 128.298 120.400 -0.836 0.000 2.477 70 D HA 0.281 4.920 4.640 -0.000 0.000 0.239 70 D C -2.086 173.588 176.300 -1.044 0.000 1.102 70 D CA -2.221 51.392 54.000 -0.646 0.000 0.901 70 D CB 1.439 42.010 40.800 -0.383 0.000 1.026 70 D HN 0.227 nan 8.370 nan 0.000 0.515 71 P HA -0.160 nan 4.420 nan 0.000 0.216 71 P C 1.706 178.803 177.300 -0.339 0.000 1.150 71 P CA 0.620 63.374 63.100 -0.577 0.000 0.843 71 P CB 0.359 31.980 31.700 -0.131 0.000 0.787 72 L N -1.021 120.039 121.223 -0.271 0.000 2.046 72 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 72 L C 2.002 178.768 176.870 -0.174 0.000 1.077 72 L CA 1.988 56.722 54.840 -0.176 0.000 0.747 72 L CB -1.672 40.298 42.059 -0.148 0.000 0.896 72 L HN 0.074 nan 8.230 nan 0.000 0.432 73 R N -0.468 119.892 120.500 -0.234 0.000 2.362 73 R HA 0.071 4.411 4.340 -0.000 0.000 0.227 73 R C 0.284 176.484 176.300 -0.168 0.000 0.905 73 R CA -0.025 55.972 56.100 -0.171 0.000 1.067 73 R CB -0.126 30.082 30.300 -0.153 0.000 1.078 73 R HN 0.245 nan 8.270 nan 0.000 0.516 74 N N 2.250 120.781 118.700 -0.281 0.000 2.714 74 N HA -0.218 4.522 4.740 -0.000 0.000 0.253 74 N C -1.238 174.244 175.510 -0.047 0.000 1.024 74 N CA 1.326 54.289 53.050 -0.144 0.000 0.726 74 N CB -0.666 37.842 38.487 0.035 0.000 0.908 74 N HN 0.693 nan 8.380 nan 0.000 0.542 75 E N -1.470 118.585 120.200 -0.242 0.000 2.454 75 E HA 0.423 4.773 4.350 -0.000 0.000 0.279 75 E C -1.300 175.225 176.600 -0.125 0.000 1.029 75 E CA -0.979 55.410 56.400 -0.018 0.000 0.831 75 E CB 0.726 30.463 29.700 0.061 0.000 1.405 75 E HN 0.100 nan 8.360 nan 0.000 0.463 76 Y N 0.329 120.792 120.300 0.273 0.000 2.387 76 Y HA 0.543 5.093 4.550 -0.000 0.000 0.336 76 Y C -0.786 175.229 175.900 0.191 0.000 1.067 76 Y CA -0.829 57.430 58.100 0.266 0.000 1.114 76 Y CB 1.564 40.261 38.460 0.394 0.000 1.208 76 Y HN 0.475 nan 8.280 nan 0.000 0.458 77 F N 3.965 123.895 119.950 -0.034 0.000 2.520 77 F HA 0.693 5.220 4.527 -0.000 0.000 0.322 77 F C -1.980 173.598 175.800 -0.371 0.000 1.103 77 F CA -1.863 56.089 58.000 -0.080 0.000 0.926 77 F CB 0.736 39.705 39.000 -0.052 0.000 1.154 77 F HN 0.280 nan 8.300 nan 0.000 0.453 78 F N 4.387 123.830 119.950 -0.844 0.000 2.539 78 F HA 0.223 4.750 4.527 -0.000 0.000 0.328 78 F C -0.083 175.124 175.800 -0.989 0.000 1.148 78 F CA -0.994 56.567 58.000 -0.731 0.000 0.940 78 F CB 1.315 40.076 39.000 -0.399 0.000 1.194 78 F HN 0.346 nan 8.300 nan 0.000 0.438 79 D N 4.370 124.353 120.400 -0.695 0.000 2.801 79 D HA 0.178 4.817 4.640 -0.000 0.000 0.232 79 D C 0.075 176.253 176.300 -0.203 0.000 1.128 79 D CA 0.371 54.148 54.000 -0.372 0.000 1.003 79 D CB -0.047 40.691 40.800 -0.103 0.000 1.110 79 D HN 0.514 nan 8.370 nan 0.000 0.477 80 R N 0.203 120.596 120.500 -0.178 0.000 2.922 80 R HA 0.324 4.663 4.340 -0.000 0.000 0.256 80 R C 0.213 176.498 176.300 -0.025 0.000 1.138 80 R CA -1.036 54.988 56.100 -0.126 0.000 0.995 80 R CB 0.615 30.796 30.300 -0.199 0.000 1.226 80 R HN 0.074 nan 8.270 nan 0.000 0.481 81 N N 1.345 120.051 118.700 0.009 0.000 2.411 81 N HA -0.077 4.663 4.740 -0.000 0.000 0.265 81 N C 0.325 175.907 175.510 0.120 0.000 1.266 81 N CA 0.388 53.479 53.050 0.069 0.000 0.889 81 N CB 0.694 39.234 38.487 0.088 0.000 1.069 81 N HN 0.413 nan 8.380 nan 0.000 0.476 82 R N 4.030 124.609 120.500 0.131 0.000 2.057 82 R HA -0.024 4.315 4.340 -0.000 0.000 0.229 82 R C -0.560 175.883 176.300 0.237 0.000 1.136 82 R CA 1.214 57.433 56.100 0.198 0.000 0.952 82 R CB -0.966 29.447 30.300 0.188 0.000 0.848 82 R HN 0.602 nan 8.270 nan 0.000 0.430 83 P HA -0.137 nan 4.420 nan 0.000 0.217 83 P C 0.772 178.159 177.300 0.146 0.000 1.148 83 P CA 1.526 64.712 63.100 0.144 0.000 0.828 83 P CB 0.074 31.824 31.700 0.084 0.000 0.783 84 S N -0.779 115.037 115.700 0.193 0.000 2.368 84 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 84 S C 1.601 176.350 174.600 0.247 0.000 1.029 84 S CA 0.735 59.106 58.200 0.286 0.000 0.988 84 S CB -1.135 62.301 63.200 0.394 0.000 0.838 84 S HN 0.066 nan 8.310 nan 0.000 0.462 85 F N 2.727 122.669 119.950 -0.013 0.000 2.250 85 F HA -0.151 4.376 4.527 -0.000 0.000 0.301 85 F C 1.962 177.617 175.800 -0.243 0.000 1.077 85 F CA 1.000 58.826 58.000 -0.291 0.000 1.348 85 F CB -0.317 38.277 39.000 -0.676 0.000 1.040 85 F HN 0.150 nan 8.300 nan 0.000 0.509 86 D N 0.014 120.442 120.400 0.048 0.000 2.123 86 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 86 D C 2.338 178.636 176.300 -0.004 0.000 0.992 86 D CA 1.555 55.632 54.000 0.127 0.000 0.833 86 D CB -0.352 40.551 40.800 0.171 0.000 0.954 86 D HN 0.368 nan 8.370 nan 0.000 0.455 87 A N 0.825 123.636 122.820 -0.015 0.000 1.968 87 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 87 A C 2.189 179.806 177.584 0.055 0.000 1.169 87 A CA 0.597 52.669 52.037 0.059 0.000 0.638 87 A CB -0.293 18.700 19.000 -0.011 0.000 0.812 87 A HN 0.128 nan 8.150 nan 0.000 0.446 88 I N -0.512 119.944 120.570 -0.190 0.000 2.179 88 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 88 I C 2.418 178.310 176.117 -0.374 0.000 1.088 88 I CA 1.194 62.232 61.300 -0.437 0.000 1.357 88 I CB -1.261 36.148 38.000 -0.986 0.000 1.051 88 I HN 0.366 nan 8.210 nan 0.000 0.409 89 L N 0.198 121.041 121.223 -0.633 0.000 2.056 89 L HA -0.240 4.100 4.340 -0.000 0.000 0.207 89 L C 2.563 179.462 176.870 0.049 0.000 1.078 89 L CA 1.716 56.378 54.840 -0.297 0.000 0.749 89 L CB -1.117 40.787 42.059 -0.259 0.000 0.901 89 L HN 0.186 nan 8.230 nan 0.000 0.433 90 Y N -1.228 119.046 120.300 -0.042 0.000 2.274 90 Y HA -0.327 4.223 4.550 -0.000 0.000 0.290 90 Y C 2.480 178.400 175.900 0.032 0.000 1.145 90 Y CA 1.840 59.950 58.100 0.016 0.000 1.203 90 Y CB -0.649 37.816 38.460 0.008 0.000 0.984 90 Y HN 0.434 nan 8.280 nan 0.000 0.533 91 Y N -0.416 119.792 120.300 -0.154 0.000 2.114 91 Y HA -0.375 4.175 4.550 -0.001 0.000 0.282 91 Y C 1.862 177.512 175.900 -0.417 0.000 1.165 91 Y CA 2.181 60.071 58.100 -0.350 0.000 1.148 91 Y CB -1.130 37.050 38.460 -0.467 0.000 0.972 91 Y HN 0.192 nan 8.280 nan 0.000 0.504 92 Y N 0.442 120.561 120.300 -0.302 0.000 2.133 92 Y HA -0.250 4.300 4.550 -0.000 0.000 0.287 92 Y C 2.712 178.534 175.900 -0.131 0.000 1.134 92 Y CA 2.005 59.996 58.100 -0.181 0.000 1.133 92 Y CB -0.915 37.522 38.460 -0.039 0.000 0.987 92 Y HN 0.158 nan 8.280 nan 0.000 0.502 93 Q N -0.310 119.494 119.800 0.006 0.000 2.135 93 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 93 Q C 2.251 178.132 176.000 -0.199 0.000 0.981 93 Q CA 1.974 57.739 55.803 -0.063 0.000 0.856 93 Q CB -0.390 28.336 28.738 -0.019 0.000 0.902 93 Q HN 0.521 nan 8.270 nan 0.000 0.425 94 S N -0.989 114.439 115.700 -0.453 0.000 2.603 94 S HA 0.151 4.621 4.470 -0.000 0.000 0.220 94 S C 1.318 175.765 174.600 -0.255 0.000 0.967 94 S CA 0.333 58.252 58.200 -0.468 0.000 0.920 94 S CB 0.303 62.992 63.200 -0.852 0.000 0.773 94 S HN 0.523 nan 8.310 nan 0.000 0.529 95 G N 0.130 108.820 108.800 -0.182 0.000 2.182 95 G HA2 0.151 4.111 3.960 -0.000 0.000 0.248 95 G HA3 0.151 4.111 3.960 -0.000 0.000 0.248 95 G C 0.894 175.779 174.900 -0.025 0.000 1.042 95 G CA 0.218 45.283 45.100 -0.058 0.000 0.775 95 G HN 1.834 nan 8.290 nan 0.000 0.501 96 G N -1.891 106.687 108.800 -0.370 0.000 2.260 96 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.179 96 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.179 96 G C 0.287 175.059 174.900 -0.214 0.000 1.002 96 G CA 0.356 45.140 45.100 -0.528 0.000 0.677 96 G HN 0.876 nan 8.290 nan 0.000 0.486 97 R N 1.005 121.410 120.500 -0.158 0.000 2.309 97 R HA 0.453 4.793 4.340 -0.000 0.000 0.331 97 R C 0.339 176.751 176.300 0.187 0.000 1.116 97 R CA -0.336 55.781 56.100 0.028 0.000 0.970 97 R CB 0.223 30.534 30.300 0.017 0.000 1.024 97 R HN 0.288 nan 8.270 nan 0.000 0.472 98 L N 5.223 126.579 121.223 0.223 0.000 2.302 98 L HA 0.328 4.668 4.340 -0.000 0.000 0.285 98 L C -0.401 176.565 176.870 0.160 0.000 1.090 98 L CA -0.314 54.635 54.840 0.182 0.000 0.866 98 L CB 0.057 42.125 42.059 0.015 0.000 1.244 98 L HN 0.411 nan 8.230 nan 0.000 0.435 99 R N 4.117 124.726 120.500 0.181 0.000 2.532 99 R HA 0.407 4.747 4.340 -0.000 0.000 0.295 99 R C -0.388 175.883 176.300 -0.049 0.000 0.968 99 R CA -0.694 55.453 56.100 0.078 0.000 0.916 99 R CB 1.928 32.258 30.300 0.050 0.000 1.124 99 R HN 0.571 nan 8.270 nan 0.000 0.463 100 R N 3.068 123.473 120.500 -0.158 0.000 2.308 100 R HA 0.330 4.670 4.340 -0.000 0.000 0.305 100 R C -2.134 173.872 176.300 -0.489 0.000 1.053 100 R CA -1.443 54.330 56.100 -0.545 0.000 0.957 100 R CB 0.617 30.763 30.300 -0.256 0.000 1.022 100 R HN 0.249 nan 8.270 nan 0.000 0.461 101 P HA -0.020 nan 4.420 nan 0.000 0.271 101 P C 0.452 177.602 177.300 -0.250 0.000 1.216 101 P CA -0.312 62.571 63.100 -0.362 0.000 0.771 101 P CB 1.183 32.681 31.700 -0.337 0.000 0.864 102 V N 2.669 122.487 119.914 -0.159 0.000 2.759 102 V HA -0.166 3.954 4.120 -0.000 0.000 0.256 102 V C 1.845 177.890 176.094 -0.082 0.000 1.080 102 V CA 1.727 63.963 62.300 -0.106 0.000 1.101 102 V CB -0.800 30.976 31.823 -0.078 0.000 0.698 102 V HN 0.691 nan 8.190 nan 0.000 0.477 103 N N -0.018 118.634 118.700 -0.081 0.000 2.398 103 N HA -0.024 4.715 4.740 -0.000 0.000 0.188 103 N C 0.150 175.635 175.510 -0.042 0.000 1.122 103 N CA 0.270 53.291 53.050 -0.049 0.000 0.866 103 N CB 0.530 38.997 38.487 -0.034 0.000 0.970 103 N HN 0.326 nan 8.380 nan 0.000 0.462 104 V N 3.130 122.999 119.914 -0.075 0.000 2.347 104 V HA 0.380 4.500 4.120 -0.000 0.000 0.280 104 V C -2.195 173.888 176.094 -0.020 0.000 1.021 104 V CA -1.733 60.543 62.300 -0.041 0.000 0.847 104 V CB 1.385 33.167 31.823 -0.069 0.000 0.990 104 V HN 0.032 nan 8.190 nan 0.000 0.444 105 P HA 0.017 nan 4.420 nan 0.000 0.265 105 P C 0.725 178.070 177.300 0.076 0.000 1.187 105 P CA -0.159 62.961 63.100 0.033 0.000 0.766 105 P CB 0.693 32.413 31.700 0.034 0.000 0.820 106 L N 3.822 125.086 121.223 0.069 0.000 2.042 106 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 106 L C 1.816 178.753 176.870 0.111 0.000 1.076 106 L CA 2.144 57.051 54.840 0.111 0.000 0.749 106 L CB -1.215 40.887 42.059 0.071 0.000 0.893 106 L HN 0.458 nan 8.230 nan 0.000 0.432 107 D N -0.741 119.699 120.400 0.067 0.000 2.144 107 D HA -0.261 4.379 4.640 -0.000 0.000 0.199 107 D C 2.170 178.503 176.300 0.055 0.000 0.984 107 D CA 1.936 55.964 54.000 0.047 0.000 0.834 107 D CB -0.623 40.195 40.800 0.030 0.000 0.955 107 D HN 0.512 nan 8.370 nan 0.000 0.465 108 I N -0.652 119.966 120.570 0.079 0.000 2.286 108 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 108 I C 2.363 178.561 176.117 0.135 0.000 1.104 108 I CA 0.674 62.026 61.300 0.087 0.000 1.397 108 I CB -0.308 37.745 38.000 0.088 0.000 1.072 108 I HN -0.132 nan 8.210 nan 0.000 0.417 109 F N 1.674 121.626 119.950 0.004 0.000 2.134 109 F HA -0.200 4.327 4.527 0.000 0.000 0.299 109 F C 2.674 178.474 175.800 0.000 0.000 1.097 109 F CA 1.443 59.445 58.000 0.004 0.000 1.264 109 F CB -0.416 38.578 39.000 -0.009 0.000 1.001 109 F HN -0.074 nan 8.300 nan 0.000 0.479 110 S N -0.287 115.386 115.700 -0.045 0.000 2.382 110 S HA -0.252 4.217 4.470 -0.000 0.000 0.228 110 S C 1.961 176.478 174.600 -0.137 0.000 1.027 110 S CA 1.374 59.489 58.200 -0.141 0.000 0.991 110 S CB -0.455 62.720 63.200 -0.042 0.000 0.823 110 S HN 0.575 nan 8.310 nan 0.000 0.469 111 E N 0.849 121.008 120.200 -0.069 0.000 2.110 111 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 111 E C 1.785 178.348 176.600 -0.063 0.000 0.988 111 E CA 1.010 57.379 56.400 -0.051 0.000 0.804 111 E CB 0.071 29.755 29.700 -0.027 0.000 0.745 111 E HN 0.296 nan 8.360 nan 0.000 0.458 112 E N 0.511 120.661 120.200 -0.083 0.000 2.072 112 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 112 E C 2.227 178.809 176.600 -0.030 0.000 0.985 112 E CA 0.766 57.156 56.400 -0.017 0.000 0.801 112 E CB -0.238 29.500 29.700 0.064 0.000 0.750 112 E HN 0.452 nan 8.360 nan 0.000 0.452 113 I N 0.848 121.242 120.570 -0.294 0.000 2.208 113 I HA -0.303 3.866 4.170 -0.000 0.000 0.245 113 I C 2.543 178.552 176.117 -0.180 0.000 1.097 113 I CA 1.226 62.328 61.300 -0.329 0.000 1.363 113 I CB -0.191 37.523 38.000 -0.477 0.000 1.051 113 I HN 0.029 nan 8.210 nan 0.000 0.413 114 R N -0.086 120.333 120.500 -0.134 0.000 2.066 114 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 114 R C 2.364 178.610 176.300 -0.090 0.000 1.131 114 R CA 1.626 57.669 56.100 -0.096 0.000 0.955 114 R CB -0.581 29.683 30.300 -0.060 0.000 0.851 114 R HN 0.235 nan 8.270 nan 0.000 0.432 115 F N 0.749 120.564 119.950 -0.224 0.000 2.095 115 F HA -0.243 4.285 4.527 0.000 0.000 0.298 115 F C 1.488 177.067 175.800 -0.369 0.000 1.104 115 F CA 1.487 59.294 58.000 -0.321 0.000 1.232 115 F CB -0.412 38.289 39.000 -0.499 0.000 0.987 115 F HN -0.023 nan 8.300 nan 0.000 0.475 116 Y N 0.771 120.917 120.300 -0.258 0.000 2.632 116 Y HA 0.013 4.563 4.550 -0.000 0.000 0.301 116 Y C 0.643 176.376 175.900 -0.277 0.000 1.172 116 Y CA 0.714 58.609 58.100 -0.342 0.000 1.328 116 Y CB -0.799 37.554 38.460 -0.179 0.000 1.016 116 Y HN 0.171 nan 8.280 nan 0.000 0.529 117 E N -0.287 119.812 120.200 -0.167 0.000 2.252 117 E HA -0.266 4.084 4.350 -0.000 0.000 0.218 117 E C 0.611 177.144 176.600 -0.112 0.000 1.253 117 E CA 0.120 56.443 56.400 -0.129 0.000 0.705 117 E CB -1.514 28.117 29.700 -0.114 0.000 1.172 117 E HN 0.574 nan 8.360 nan 0.000 0.369 118 L N -0.565 120.544 121.223 -0.190 0.000 2.162 118 L HA 0.051 4.391 4.340 -0.000 0.000 0.205 118 L C 1.910 178.634 176.870 -0.243 0.000 1.086 118 L CA 0.833 55.480 54.840 -0.321 0.000 0.778 118 L CB -0.548 41.123 42.059 -0.648 0.000 0.928 118 L HN 0.391 nan 8.230 nan 0.000 0.446 119 G N 0.000 108.680 108.800 -0.200 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 45.020 45.100 -0.133 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925