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_F 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 0.000 176.634 176.600 0.057 0.000 1.382 33 E CA 0.000 56.426 56.400 0.044 0.000 0.976 33 E CB 0.000 29.721 29.700 0.035 0.000 0.812 34 R N 1.312 121.855 120.500 0.072 0.000 2.494 34 R HA 0.650 4.990 4.340 0.000 0.000 0.305 34 R C -1.395 174.980 176.300 0.126 0.000 0.959 34 R CA -0.780 55.373 56.100 0.089 0.000 0.864 34 R CB 2.987 33.336 30.300 0.082 0.000 1.159 34 R HN 0.066 nan 8.270 nan 0.000 0.446 35 V N 3.981 123.983 119.914 0.148 0.000 2.604 35 V HA 0.522 4.642 4.120 0.000 0.000 0.305 35 V C -0.821 175.420 176.094 0.246 0.000 1.043 35 V CA -0.606 61.830 62.300 0.227 0.000 0.888 35 V CB 2.073 34.029 31.823 0.223 0.000 0.995 35 V HN 0.463 nan 8.190 nan 0.000 0.429 36 V N 7.720 127.815 119.914 0.302 0.000 2.481 36 V HA 0.553 4.673 4.120 0.000 0.000 0.286 36 V C -0.056 176.258 176.094 0.366 0.000 1.042 36 V CA -0.347 62.118 62.300 0.276 0.000 0.928 36 V CB 1.509 33.456 31.823 0.206 0.000 0.986 36 V HN 0.765 nan 8.190 nan 0.000 0.462 37 I N 4.154 124.919 120.570 0.324 0.000 2.439 37 I HA 0.352 4.522 4.170 0.000 0.000 0.283 37 I C -0.444 175.826 176.117 0.254 0.000 1.023 37 I CA -0.411 61.077 61.300 0.313 0.000 1.100 37 I CB 1.732 39.830 38.000 0.164 0.000 1.238 37 I HN 0.521 nan 8.210 nan 0.000 0.445 38 N N 8.246 127.103 118.700 0.262 0.000 2.462 38 N HA 0.297 5.037 4.740 0.000 0.000 0.242 38 N C -0.942 174.627 175.510 0.099 0.000 1.010 38 N CA -0.392 52.798 53.050 0.235 0.000 0.939 38 N CB 0.859 39.540 38.487 0.323 0.000 1.127 38 N HN 0.364 nan 8.380 nan 0.000 0.509 39 I N 2.807 123.416 120.570 0.065 0.000 2.287 39 I HA 0.124 4.294 4.170 0.000 0.000 0.290 39 I C 0.557 176.686 176.117 0.019 0.000 1.069 39 I CA -0.205 61.056 61.300 -0.065 0.000 1.237 39 I CB -0.305 37.632 38.000 -0.105 0.000 1.418 39 I HN 0.526 nan 8.210 nan 0.000 0.481 40 S N 4.893 120.544 115.700 -0.082 0.000 3.521 40 S HA -0.220 4.250 4.470 0.000 0.000 0.362 40 S C 1.373 176.099 174.600 0.208 0.000 1.044 40 S CA 1.033 59.306 58.200 0.122 0.000 1.091 40 S CB -1.237 62.008 63.200 0.075 0.000 0.908 40 S HN 1.256 nan 8.310 nan 0.000 0.473 41 G N -1.271 107.690 108.800 0.268 0.000 2.232 41 G HA2 -0.254 3.706 3.960 0.000 0.000 0.226 41 G HA3 -0.254 3.706 3.960 0.000 0.000 0.226 41 G C -0.148 174.828 174.900 0.126 0.000 0.996 41 G CA 0.006 45.219 45.100 0.188 0.000 0.626 41 G HN 0.947 nan 8.290 nan 0.000 0.509 42 L N 1.978 123.281 121.223 0.133 0.000 2.261 42 L HA 0.802 5.142 4.340 0.000 0.000 0.289 42 L C 0.548 177.462 176.870 0.073 0.000 1.059 42 L CA -1.138 53.746 54.840 0.074 0.000 0.816 42 L CB 0.628 42.770 42.059 0.138 0.000 1.191 42 L HN 0.175 nan 8.230 nan 0.000 0.431 43 R N 4.448 124.925 120.500 -0.039 0.000 2.248 43 R HA 0.427 4.767 4.340 0.000 0.000 0.328 43 R C -1.150 175.065 176.300 -0.141 0.000 1.067 43 R CA 0.378 56.480 56.100 0.004 0.000 0.924 43 R CB 0.137 30.444 30.300 0.013 0.000 1.013 43 R HN 0.384 nan 8.270 nan 0.000 0.454 44 F N 0.827 120.832 119.950 0.092 0.000 2.507 44 F HA 0.463 4.991 4.527 0.000 0.000 0.327 44 F C 0.417 176.296 175.800 0.130 0.000 1.068 44 F CA -0.611 57.469 58.000 0.134 0.000 0.965 44 F CB 1.892 41.027 39.000 0.225 0.000 1.192 44 F HN 0.316 nan 8.300 nan 0.000 0.476 45 E N 0.582 120.959 120.200 0.296 0.000 2.292 45 E HA 0.539 4.889 4.350 0.000 0.000 0.272 45 E C -1.060 175.649 176.600 0.182 0.000 0.881 45 E CA -0.714 55.810 56.400 0.207 0.000 0.754 45 E CB 2.751 32.534 29.700 0.138 0.000 1.201 45 E HN 0.583 nan 8.360 nan 0.000 0.425 46 T N 0.944 115.586 114.554 0.146 0.000 2.731 46 T HA 0.256 4.606 4.350 0.000 0.000 0.300 46 T C -1.558 173.187 174.700 0.076 0.000 1.283 46 T CA -0.586 61.575 62.100 0.101 0.000 1.005 46 T CB 1.493 70.404 68.868 0.071 0.000 1.420 46 T HN 0.362 nan 8.240 nan 0.000 0.503 47 Q N 1.503 121.335 119.800 0.054 0.000 2.235 47 Q HA 0.449 4.789 4.340 0.000 0.000 0.250 47 Q C 1.184 177.202 176.000 0.031 0.000 0.909 47 Q CA -0.535 55.295 55.803 0.046 0.000 0.910 47 Q CB 1.763 30.525 28.738 0.040 0.000 1.223 47 Q HN 0.544 nan 8.270 nan 0.000 0.432 48 L N 1.962 123.206 121.223 0.034 0.000 2.013 48 L HA -0.299 4.041 4.340 0.000 0.000 0.212 48 L C 2.462 179.342 176.870 0.016 0.000 1.073 48 L CA 1.821 56.674 54.840 0.022 0.000 0.753 48 L CB -0.320 41.756 42.059 0.028 0.000 0.890 48 L HN 0.735 nan 8.230 nan 0.000 0.432 49 K N -0.580 119.832 120.400 0.020 0.000 2.113 49 K HA -0.216 4.104 4.320 0.000 0.000 0.208 49 K C 1.804 178.424 176.600 0.034 0.000 1.047 49 K CA 2.129 58.426 56.287 0.017 0.000 0.928 49 K CB -0.171 32.335 32.500 0.011 0.000 0.716 49 K HN 0.210 nan 8.250 nan 0.000 0.446 50 T N 1.183 115.763 114.554 0.043 0.000 2.788 50 T HA -0.100 4.250 4.350 0.000 0.000 0.268 50 T C 1.650 176.446 174.700 0.159 0.000 1.044 50 T CA 1.498 63.649 62.100 0.085 0.000 1.139 50 T CB -0.087 68.817 68.868 0.059 0.000 0.867 50 T HN 0.172 nan 8.240 nan 0.000 0.454 51 L N 0.516 121.761 121.223 0.036 0.000 2.127 51 L HA 0.136 4.476 4.340 0.000 0.000 0.203 51 L C 3.072 180.058 176.870 0.193 0.000 1.080 51 L CA 0.803 55.634 54.840 -0.015 0.000 0.768 51 L CB -0.695 41.238 42.059 -0.210 0.000 0.924 51 L HN 0.188 nan 8.230 nan 0.000 0.444 52 A N -0.128 122.745 122.820 0.088 0.000 2.032 52 A HA -0.298 4.022 4.320 0.000 0.000 0.221 52 A C 2.188 179.792 177.584 0.035 0.000 1.165 52 A CA 1.735 53.808 52.037 0.060 0.000 0.645 52 A CB -0.549 18.461 19.000 0.017 0.000 0.807 52 A HN 0.512 nan 8.150 nan 0.000 0.453 53 Q N -1.712 118.102 119.800 0.023 0.000 2.133 53 Q HA -0.184 4.156 4.340 0.000 0.000 0.208 53 Q C -0.318 175.361 176.000 -0.535 0.000 0.991 53 Q CA 1.287 56.929 55.803 -0.267 0.000 0.867 53 Q CB -0.188 28.365 28.738 -0.308 0.000 0.911 53 Q HN 0.746 nan 8.270 nan 0.000 0.417 54 F N 0.116 120.126 119.950 0.099 0.000 2.389 54 F HA 0.249 4.777 4.527 0.000 0.000 0.327 54 F C -1.692 174.174 175.800 0.109 0.000 1.204 54 F CA -2.377 55.670 58.000 0.078 0.000 1.209 54 F CB 1.076 40.097 39.000 0.034 0.000 1.460 54 F HN -0.036 nan 8.300 nan 0.000 0.537 55 P HA -0.221 nan 4.420 nan 0.000 0.223 55 P C 1.093 178.455 177.300 0.103 0.000 1.144 55 P CA 1.363 64.525 63.100 0.104 0.000 0.783 55 P CB 0.275 32.000 31.700 0.042 0.000 0.771 56 E N 0.842 121.113 120.200 0.119 0.000 2.358 56 E HA -0.040 4.310 4.350 0.000 0.000 0.195 56 E C 0.665 177.313 176.600 0.081 0.000 1.010 56 E CA 0.561 57.011 56.400 0.085 0.000 0.856 56 E CB -1.274 28.471 29.700 0.075 0.000 0.795 56 E HN 0.251 nan 8.360 nan 0.000 0.504 57 T N -0.846 113.787 114.554 0.131 0.000 2.816 57 T HA 0.213 4.563 4.350 0.000 0.000 0.282 57 T C 1.255 176.007 174.700 0.086 0.000 0.993 57 T CA -0.454 61.710 62.100 0.105 0.000 0.994 57 T CB 1.173 70.156 68.868 0.192 0.000 1.025 57 T HN 0.038 nan 8.240 nan 0.000 0.529 58 L N 0.645 121.892 121.223 0.040 0.000 1.994 58 L HA 0.098 4.438 4.340 0.000 0.000 0.208 58 L C 2.199 179.094 176.870 0.041 0.000 1.071 58 L CA 1.569 56.413 54.840 0.006 0.000 0.745 58 L CB -1.423 40.562 42.059 -0.124 0.000 0.892 58 L HN 0.795 nan 8.230 nan 0.000 0.431 59 L N -0.594 120.656 121.223 0.044 0.000 2.217 59 L HA -0.015 4.325 4.340 0.000 0.000 0.211 59 L C 2.315 179.149 176.870 -0.061 0.000 1.107 59 L CA 0.890 55.691 54.840 -0.066 0.000 0.783 59 L CB -1.015 40.926 42.059 -0.198 0.000 0.919 59 L HN 0.485 nan 8.230 nan 0.000 0.442 60 G N -1.676 107.177 108.800 0.088 0.000 2.712 60 G HA2 -0.135 3.825 3.960 0.000 0.000 0.212 60 G HA3 -0.135 3.825 3.960 0.000 0.000 0.212 60 G C 0.280 175.224 174.900 0.074 0.000 1.142 60 G CA -0.054 45.122 45.100 0.126 0.000 0.789 60 G HN 0.155 nan 8.290 nan 0.000 0.535 61 D N 0.419 120.854 120.400 0.058 0.000 2.427 61 D HA 0.227 4.867 4.640 0.000 0.000 0.226 61 D C -1.322 175.004 176.300 0.042 0.000 1.076 61 D CA -2.191 51.839 54.000 0.049 0.000 0.849 61 D CB 2.322 43.154 40.800 0.054 0.000 1.052 61 D HN 0.000 nan 8.370 nan 0.000 0.515 62 P HA -0.143 nan 4.420 nan 0.000 0.223 62 P C 1.058 178.399 177.300 0.068 0.000 1.144 62 P CA 0.774 63.900 63.100 0.043 0.000 0.783 62 P CB 0.677 32.393 31.700 0.027 0.000 0.771 63 K N 0.228 120.664 120.400 0.060 0.000 2.186 63 K HA -0.004 4.316 4.320 0.000 0.000 0.202 63 K C 2.105 178.759 176.600 0.091 0.000 1.052 63 K CA 0.966 57.291 56.287 0.064 0.000 0.965 63 K CB 0.066 32.593 32.500 0.045 0.000 0.746 63 K HN 0.022 nan 8.250 nan 0.000 0.457 64 K N 0.004 120.465 120.400 0.102 0.000 2.243 64 K HA -0.051 4.269 4.320 0.000 0.000 0.201 64 K C 1.877 178.632 176.600 0.258 0.000 1.051 64 K CA 0.824 57.195 56.287 0.139 0.000 0.970 64 K CB 0.219 32.775 32.500 0.092 0.000 0.755 64 K HN 0.147 nan 8.250 nan 0.000 0.465 65 R N 0.603 121.251 120.500 0.247 0.000 2.246 65 R HA 0.139 4.479 4.340 0.000 0.000 0.199 65 R C 2.082 178.724 176.300 0.569 0.000 0.984 65 R CA 0.455 56.791 56.100 0.395 0.000 1.015 65 R CB -0.337 29.999 30.300 0.061 0.000 0.930 65 R HN 0.044 nan 8.270 nan 0.000 0.475 66 M N 1.733 121.552 119.600 0.364 0.000 2.144 66 M HA -0.188 4.292 4.480 0.000 0.000 0.260 66 M C 2.465 178.906 176.300 0.235 0.000 1.067 66 M CA 1.811 57.281 55.300 0.284 0.000 1.095 66 M CB -0.100 32.582 32.600 0.135 0.000 1.365 66 M HN 0.237 nan 8.290 nan 0.000 0.406 67 R N -0.572 120.014 120.500 0.143 0.000 2.200 67 R HA -0.188 4.152 4.340 0.000 0.000 0.234 67 R C 0.497 176.615 176.300 -0.303 0.000 1.127 67 R CA 1.706 57.735 56.100 -0.119 0.000 0.989 67 R CB -0.214 29.926 30.300 -0.265 0.000 0.869 67 R HN 0.520 nan 8.270 nan 0.000 0.459 68 Y N -1.321 119.071 120.300 0.154 0.000 2.507 68 Y HA 0.199 4.749 4.550 0.000 0.000 0.254 68 Y C -0.171 175.773 175.900 0.074 0.000 1.171 68 Y CA -0.897 57.207 58.100 0.007 0.000 1.238 68 Y CB 0.215 38.458 38.460 -0.362 0.000 1.148 68 Y HN -0.065 nan 8.280 nan 0.000 0.525 69 F N 2.115 122.074 119.950 0.016 0.000 2.412 69 F HA 0.280 4.807 4.527 0.000 0.000 0.348 69 F C 0.008 175.706 175.800 -0.170 0.000 1.102 69 F CA -1.080 56.751 58.000 -0.282 0.000 1.196 69 F CB 0.647 39.437 39.000 -0.350 0.000 1.144 69 F HN -0.067 nan 8.300 nan 0.000 0.541 70 D N 7.886 127.726 120.400 -0.935 0.000 2.464 70 D HA 0.339 4.979 4.640 0.000 0.000 0.243 70 D C -2.179 173.520 176.300 -1.002 0.000 1.104 70 D CA -2.525 51.071 54.000 -0.673 0.000 0.883 70 D CB 1.648 42.203 40.800 -0.408 0.000 1.050 70 D HN 0.184 nan 8.370 nan 0.000 0.524 71 P HA -0.069 nan 4.420 nan 0.000 0.217 71 P C 1.756 178.907 177.300 -0.249 0.000 1.150 71 P CA 0.709 63.586 63.100 -0.372 0.000 0.832 71 P CB 0.373 32.042 31.700 -0.051 0.000 0.787 72 L N -1.028 120.061 121.223 -0.223 0.000 2.083 72 L HA -0.138 4.202 4.340 0.000 0.000 0.209 72 L C 2.080 178.860 176.870 -0.151 0.000 1.083 72 L CA 1.605 56.355 54.840 -0.151 0.000 0.752 72 L CB -0.519 41.459 42.059 -0.135 0.000 0.899 72 L HN -0.037 nan 8.230 nan 0.000 0.433 73 R N -0.563 119.811 120.500 -0.210 0.000 2.432 73 R HA 0.089 4.429 4.340 0.000 0.000 0.260 73 R C 0.151 176.356 176.300 -0.159 0.000 0.935 73 R CA -0.127 55.882 56.100 -0.153 0.000 1.080 73 R CB 0.001 30.222 30.300 -0.133 0.000 1.155 73 R HN 0.169 nan 8.270 nan 0.000 0.531 74 N N 2.849 121.391 118.700 -0.264 0.000 2.705 74 N HA -0.220 4.520 4.740 0.000 0.000 0.255 74 N C -1.290 174.164 175.510 -0.094 0.000 1.008 74 N CA 1.300 54.249 53.050 -0.168 0.000 0.742 74 N CB -0.632 37.882 38.487 0.045 0.000 0.906 74 N HN 0.678 nan 8.380 nan 0.000 0.541 75 E N -1.093 118.905 120.200 -0.337 0.000 2.407 75 E HA 0.323 4.673 4.350 0.000 0.000 0.279 75 E C -1.307 175.186 176.600 -0.179 0.000 1.012 75 E CA -0.986 55.382 56.400 -0.053 0.000 0.800 75 E CB 0.594 30.322 29.700 0.048 0.000 1.276 75 E HN 0.106 nan 8.360 nan 0.000 0.452 76 Y N 0.918 121.365 120.300 0.245 0.000 2.313 76 Y HA 0.428 4.978 4.550 0.000 0.000 0.332 76 Y C -0.590 175.394 175.900 0.140 0.000 1.071 76 Y CA -0.528 57.715 58.100 0.238 0.000 1.169 76 Y CB 0.997 39.687 38.460 0.384 0.000 1.192 76 Y HN 0.471 nan 8.280 nan 0.000 0.487 77 F N 4.740 124.645 119.950 -0.075 0.000 2.467 77 F HA 0.650 5.177 4.527 0.000 0.000 0.336 77 F C -1.856 173.768 175.800 -0.294 0.000 1.123 77 F CA -1.606 56.344 58.000 -0.083 0.000 0.964 77 F CB 0.531 39.489 39.000 -0.069 0.000 1.136 77 F HN 0.257 nan 8.300 nan 0.000 0.447 78 F N 4.386 123.792 119.950 -0.906 0.000 2.507 78 F HA 0.237 4.764 4.527 0.000 0.000 0.328 78 F C -0.020 175.206 175.800 -0.957 0.000 1.136 78 F CA -1.012 56.593 58.000 -0.657 0.000 0.930 78 F CB 1.343 40.152 39.000 -0.318 0.000 1.166 78 F HN 0.333 nan 8.300 nan 0.000 0.436 79 D N 4.194 124.318 120.400 -0.461 0.000 2.845 79 D HA 0.205 4.845 4.640 0.000 0.000 0.235 79 D C 0.088 176.311 176.300 -0.127 0.000 1.158 79 D CA 0.283 54.167 54.000 -0.193 0.000 0.990 79 D CB -0.046 40.808 40.800 0.091 0.000 1.094 79 D HN 0.520 nan 8.370 nan 0.000 0.486 80 R N 0.152 120.569 120.500 -0.139 0.000 3.018 80 R HA 0.338 4.678 4.340 0.000 0.000 0.243 80 R C 0.261 176.546 176.300 -0.026 0.000 1.315 80 R CA -1.029 55.003 56.100 -0.113 0.000 1.039 80 R CB 0.540 30.724 30.300 -0.194 0.000 1.315 80 R HN 0.070 nan 8.270 nan 0.000 0.492 81 N N 1.438 120.141 118.700 0.006 0.000 2.440 81 N HA -0.055 4.686 4.740 0.000 0.000 0.265 81 N C 0.374 175.954 175.510 0.116 0.000 1.239 81 N CA 0.336 53.425 53.050 0.066 0.000 0.909 81 N CB 0.720 39.258 38.487 0.084 0.000 1.066 81 N HN 0.408 nan 8.380 nan 0.000 0.474 82 R N 3.823 124.397 120.500 0.124 0.000 2.055 82 R HA -0.032 4.308 4.340 0.000 0.000 0.228 82 R C -0.590 175.848 176.300 0.231 0.000 1.143 82 R CA 1.241 57.453 56.100 0.186 0.000 0.945 82 R CB -0.952 29.448 30.300 0.166 0.000 0.841 82 R HN 0.606 nan 8.270 nan 0.000 0.429 83 P HA -0.064 nan 4.420 nan 0.000 0.223 83 P C 0.493 177.887 177.300 0.157 0.000 1.144 83 P CA 1.400 64.591 63.100 0.151 0.000 0.783 83 P CB 0.192 31.948 31.700 0.093 0.000 0.771 84 S N -1.184 114.637 115.700 0.203 0.000 2.446 84 S HA 0.016 4.486 4.470 0.000 0.000 0.225 84 S C 1.431 176.169 174.600 0.231 0.000 1.016 84 S CA 0.073 58.444 58.200 0.285 0.000 0.943 84 S CB -0.879 62.548 63.200 0.379 0.000 0.786 84 S HN 0.053 nan 8.310 nan 0.000 0.508 85 F N 2.958 122.891 119.950 -0.029 0.000 2.293 85 F HA -0.092 4.435 4.527 0.000 0.000 0.300 85 F C 1.839 177.457 175.800 -0.305 0.000 1.086 85 F CA 0.832 58.643 58.000 -0.315 0.000 1.375 85 F CB -0.235 38.366 39.000 -0.665 0.000 1.045 85 F HN 0.111 nan 8.300 nan 0.000 0.516 86 D N 0.171 120.561 120.400 -0.017 0.000 2.116 86 D HA -0.219 4.421 4.640 0.000 0.000 0.193 86 D C 2.360 178.637 176.300 -0.039 0.000 0.998 86 D CA 1.605 55.647 54.000 0.070 0.000 0.836 86 D CB -0.435 40.463 40.800 0.163 0.000 0.951 86 D HN 0.357 nan 8.370 nan 0.000 0.449 87 A N 0.993 123.809 122.820 -0.007 0.000 1.930 87 A HA -0.127 4.193 4.320 0.000 0.000 0.217 87 A C 2.209 179.814 177.584 0.035 0.000 1.175 87 A CA 0.727 52.816 52.037 0.086 0.000 0.627 87 A CB -0.398 18.689 19.000 0.145 0.000 0.815 87 A HN 0.136 nan 8.150 nan 0.000 0.443 88 I N -0.430 120.003 120.570 -0.228 0.000 2.208 88 I HA -0.206 3.964 4.170 0.000 0.000 0.245 88 I C 2.415 178.278 176.117 -0.424 0.000 1.097 88 I CA 1.262 62.271 61.300 -0.484 0.000 1.363 88 I CB -1.331 36.060 38.000 -1.015 0.000 1.051 88 I HN 0.361 nan 8.210 nan 0.000 0.413 89 L N 0.190 121.013 121.223 -0.667 0.000 2.056 89 L HA -0.220 4.120 4.340 0.000 0.000 0.207 89 L C 2.532 179.406 176.870 0.007 0.000 1.078 89 L CA 1.679 56.316 54.840 -0.338 0.000 0.749 89 L CB -1.214 40.635 42.059 -0.350 0.000 0.901 89 L HN 0.178 nan 8.230 nan 0.000 0.433 90 Y N -1.131 119.120 120.300 -0.082 0.000 2.256 90 Y HA -0.329 4.221 4.550 0.000 0.000 0.288 90 Y C 2.513 178.398 175.900 -0.024 0.000 1.155 90 Y CA 1.881 59.969 58.100 -0.021 0.000 1.203 90 Y CB -0.642 37.809 38.460 -0.015 0.000 0.980 90 Y HN 0.432 nan 8.280 nan 0.000 0.530 91 Y N -0.575 119.623 120.300 -0.171 0.000 2.128 91 Y HA -0.373 4.177 4.550 0.000 0.000 0.284 91 Y C 1.872 177.477 175.900 -0.492 0.000 1.154 91 Y CA 2.216 60.096 58.100 -0.367 0.000 1.149 91 Y CB -1.052 37.128 38.460 -0.467 0.000 0.976 91 Y HN 0.181 nan 8.280 nan 0.000 0.505 92 Y N 0.428 120.508 120.300 -0.367 0.000 2.200 92 Y HA -0.235 4.315 4.550 0.000 0.000 0.290 92 Y C 2.650 178.430 175.900 -0.201 0.000 1.137 92 Y CA 1.954 59.874 58.100 -0.300 0.000 1.163 92 Y CB -0.684 37.721 38.460 -0.091 0.000 0.988 92 Y HN 0.201 nan 8.280 nan 0.000 0.518 93 Q N -0.380 119.382 119.800 -0.063 0.000 2.079 93 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 93 Q C 2.301 178.141 176.000 -0.266 0.000 0.974 93 Q CA 1.823 57.556 55.803 -0.116 0.000 0.840 93 Q CB -0.330 28.362 28.738 -0.076 0.000 0.898 93 Q HN 0.509 nan 8.270 nan 0.000 0.430 94 S N -0.708 114.656 115.700 -0.560 0.000 2.555 94 S HA 0.096 4.566 4.470 0.000 0.000 0.230 94 S C 1.379 175.791 174.600 -0.314 0.000 0.978 94 S CA 0.405 58.265 58.200 -0.566 0.000 0.934 94 S CB 0.098 62.744 63.200 -0.923 0.000 0.766 94 S HN 0.535 nan 8.310 nan 0.000 0.533 95 G N 0.101 108.748 108.800 -0.255 0.000 2.171 95 G HA2 0.183 4.143 3.960 0.000 0.000 0.238 95 G HA3 0.183 4.143 3.960 0.000 0.000 0.238 95 G C 0.857 175.679 174.900 -0.131 0.000 1.039 95 G CA 0.202 45.252 45.100 -0.084 0.000 0.759 95 G HN 1.809 nan 8.290 nan 0.000 0.501 96 G N -1.156 107.275 108.800 -0.616 0.000 2.260 96 G HA2 -0.095 3.865 3.960 0.000 0.000 0.179 96 G HA3 -0.095 3.865 3.960 0.000 0.000 0.179 96 G C 0.373 174.992 174.900 -0.469 0.000 1.002 96 G CA 0.682 45.280 45.100 -0.836 0.000 0.677 96 G HN 1.284 nan 8.290 nan 0.000 0.486 97 R N 1.332 121.640 120.500 -0.320 0.000 2.357 97 R HA 0.399 4.739 4.340 0.000 0.000 0.330 97 R C -0.164 176.205 176.300 0.115 0.000 1.102 97 R CA -0.484 55.579 56.100 -0.062 0.000 0.974 97 R CB -0.087 30.191 30.300 -0.037 0.000 1.002 97 R HN 0.125 nan 8.270 nan 0.000 0.463 98 L N 5.924 127.279 121.223 0.221 0.000 2.260 98 L HA 0.377 4.717 4.340 0.000 0.000 0.289 98 L C -0.801 176.181 176.870 0.186 0.000 1.057 98 L CA 0.029 55.017 54.840 0.247 0.000 0.811 98 L CB 0.786 42.918 42.059 0.122 0.000 1.184 98 L HN 0.690 nan 8.230 nan 0.000 0.429 99 R N 4.897 125.519 120.500 0.203 0.000 2.561 99 R HA 0.385 4.725 4.340 0.000 0.000 0.297 99 R C -0.548 175.719 176.300 -0.056 0.000 0.969 99 R CA -0.713 55.439 56.100 0.087 0.000 0.879 99 R CB 2.128 32.462 30.300 0.058 0.000 1.178 99 R HN 0.612 nan 8.270 nan 0.000 0.445 100 R N 3.515 123.886 120.500 -0.215 0.000 2.265 100 R HA 0.327 4.667 4.340 0.000 0.000 0.314 100 R C -2.081 173.888 176.300 -0.551 0.000 1.053 100 R CA -1.408 54.233 56.100 -0.764 0.000 0.931 100 R CB 0.614 30.617 30.300 -0.494 0.000 1.024 100 R HN 0.231 nan 8.270 nan 0.000 0.457 101 P HA -0.084 nan 4.420 nan 0.000 0.265 101 P C 0.738 177.888 177.300 -0.250 0.000 1.193 101 P CA -0.199 62.699 63.100 -0.337 0.000 0.765 101 P CB 0.856 32.386 31.700 -0.283 0.000 0.823 102 V N 0.421 120.238 119.914 -0.161 0.000 3.078 102 V HA -0.153 3.967 4.120 0.000 0.000 0.265 102 V C 1.325 177.367 176.094 -0.088 0.000 1.122 102 V CA 1.746 63.979 62.300 -0.112 0.000 1.141 102 V CB -1.235 30.539 31.823 -0.081 0.000 0.735 102 V HN 0.587 nan 8.190 nan 0.000 0.498 103 N N 0.522 119.169 118.700 -0.088 0.000 2.336 103 N HA 0.061 4.801 4.740 0.000 0.000 0.189 103 N C 0.145 175.626 175.510 -0.048 0.000 1.113 103 N CA 0.253 53.270 53.050 -0.055 0.000 0.858 103 N CB 0.751 39.215 38.487 -0.038 0.000 0.970 103 N HN 0.481 nan 8.380 nan 0.000 0.471 104 V N 2.085 121.949 119.914 -0.084 0.000 2.407 104 V HA 0.373 4.493 4.120 0.000 0.000 0.291 104 V C -2.364 173.706 176.094 -0.041 0.000 1.018 104 V CA -1.818 60.450 62.300 -0.053 0.000 0.842 104 V CB 1.733 33.518 31.823 -0.063 0.000 0.996 104 V HN -0.075 nan 8.190 nan 0.000 0.426 105 P HA -0.035 nan 4.420 nan 0.000 0.263 105 P C 0.823 178.158 177.300 0.060 0.000 1.175 105 P CA 0.044 63.157 63.100 0.022 0.000 0.761 105 P CB 0.643 32.360 31.700 0.029 0.000 0.794 106 L N 4.504 125.758 121.223 0.052 0.000 2.043 106 L HA -0.235 4.105 4.340 0.000 0.000 0.212 106 L C 1.645 178.580 176.870 0.109 0.000 1.075 106 L CA 2.295 57.191 54.840 0.092 0.000 0.752 106 L CB -1.106 40.987 42.059 0.057 0.000 0.891 106 L HN 0.405 nan 8.230 nan 0.000 0.432 107 D N -0.726 119.716 120.400 0.070 0.000 2.144 107 D HA -0.239 4.401 4.640 0.000 0.000 0.200 107 D C 2.140 178.478 176.300 0.064 0.000 0.978 107 D CA 1.901 55.933 54.000 0.054 0.000 0.833 107 D CB -0.737 40.084 40.800 0.034 0.000 0.961 107 D HN 0.523 nan 8.370 nan 0.000 0.470 108 I N -0.855 119.766 120.570 0.085 0.000 2.353 108 I HA -0.148 4.022 4.170 0.000 0.000 0.248 108 I C 2.140 178.345 176.117 0.146 0.000 1.119 108 I CA 0.609 61.964 61.300 0.092 0.000 1.417 108 I CB -0.223 37.832 38.000 0.093 0.000 1.078 108 I HN -0.130 nan 8.210 nan 0.000 0.421 109 F N 0.963 120.916 119.950 0.006 0.000 2.206 109 F HA -0.180 4.347 4.527 0.000 0.000 0.298 109 F C 2.820 178.622 175.800 0.004 0.000 1.090 109 F CA 1.440 59.444 58.000 0.007 0.000 1.323 109 F CB -0.409 38.587 39.000 -0.006 0.000 1.028 109 F HN -0.060 nan 8.300 nan 0.000 0.492 110 S N -0.205 115.513 115.700 0.030 0.000 2.359 110 S HA -0.218 4.252 4.470 0.000 0.000 0.224 110 S C 2.183 176.726 174.600 -0.096 0.000 1.035 110 S CA 1.491 59.652 58.200 -0.066 0.000 1.018 110 S CB -0.499 62.700 63.200 -0.002 0.000 0.876 110 S HN 0.388 nan 8.310 nan 0.000 0.448 111 E N 1.138 121.311 120.200 -0.045 0.000 2.085 111 E HA -0.130 4.220 4.350 0.000 0.000 0.194 111 E C 2.141 178.703 176.600 -0.063 0.000 0.994 111 E CA 1.252 57.628 56.400 -0.041 0.000 0.801 111 E CB -0.352 29.333 29.700 -0.025 0.000 0.743 111 E HN 0.530 nan 8.360 nan 0.000 0.453 112 E N 0.394 120.542 120.200 -0.086 0.000 2.047 112 E HA -0.116 4.235 4.350 0.000 0.000 0.191 112 E C 2.403 178.973 176.600 -0.051 0.000 0.987 112 E CA 0.475 56.849 56.400 -0.043 0.000 0.799 112 E CB -0.403 29.310 29.700 0.021 0.000 0.752 112 E HN 0.362 nan 8.360 nan 0.000 0.449 113 I N 0.727 121.128 120.570 -0.282 0.000 2.151 113 I HA -0.337 3.833 4.170 0.000 0.000 0.243 113 I C 2.722 178.738 176.117 -0.168 0.000 1.080 113 I CA 1.397 62.512 61.300 -0.308 0.000 1.339 113 I CB -0.396 37.368 38.000 -0.394 0.000 1.039 113 I HN 0.090 nan 8.210 nan 0.000 0.409 114 R N 0.708 121.135 120.500 -0.121 0.000 2.070 114 R HA -0.228 4.112 4.340 0.000 0.000 0.232 114 R C 2.487 178.737 176.300 -0.083 0.000 1.138 114 R CA 1.826 57.875 56.100 -0.085 0.000 0.936 114 R CB -0.631 29.641 30.300 -0.048 0.000 0.839 114 R HN 0.179 nan 8.270 nan 0.000 0.429 115 F N 0.429 120.244 119.950 -0.226 0.000 2.087 115 F HA -0.288 4.239 4.527 0.000 0.000 0.299 115 F C 1.438 177.025 175.800 -0.355 0.000 1.100 115 F CA 1.812 59.621 58.000 -0.319 0.000 1.226 115 F CB -0.504 38.196 39.000 -0.499 0.000 0.983 115 F HN 0.144 nan 8.300 nan 0.000 0.479 116 Y N 0.426 120.611 120.300 -0.193 0.000 2.632 116 Y HA 0.020 4.570 4.550 0.000 0.000 0.301 116 Y C 0.658 176.402 175.900 -0.261 0.000 1.172 116 Y CA 0.657 58.581 58.100 -0.294 0.000 1.328 116 Y CB -0.627 37.730 38.460 -0.173 0.000 1.016 116 Y HN 0.156 nan 8.280 nan 0.000 0.529 117 E N -0.540 119.574 120.200 -0.142 0.000 2.246 117 E HA -0.253 4.097 4.350 0.000 0.000 0.211 117 E C 0.406 176.923 176.600 -0.138 0.000 1.278 117 E CA 0.062 56.385 56.400 -0.127 0.000 0.694 117 E CB -1.580 28.054 29.700 -0.110 0.000 1.166 117 E HN 0.499 nan 8.360 nan 0.000 0.370 118 L N -0.350 120.738 121.223 -0.225 0.000 2.071 118 L HA 0.082 4.422 4.340 0.000 0.000 0.201 118 L C 1.891 178.587 176.870 -0.290 0.000 1.076 118 L CA 1.422 56.026 54.840 -0.393 0.000 0.755 118 L CB -0.352 41.304 42.059 -0.671 0.000 0.915 118 L HN 0.348 nan 8.230 nan 0.000 0.445 119 G N 0.000 108.663 108.800 -0.228 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 45.017 45.100 -0.139 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925