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 1qdv_1_C DATA FIRST_RESID 33 DATA SEQUENCE ERVVINISGL RFETQLKTLA QFPETLLGDP KKRMRYFDPL RNEYFFDRNR DATA SEQUENCE PSFDAILYYY QSGGRLRRPV NVPLDIFSEE IRFYELGEEA MEMFREDEG 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 0.000 176.630 176.600 0.050 0.000 1.382 33 E CA 0.000 56.422 56.400 0.037 0.000 0.976 33 E CB 0.000 29.721 29.700 0.034 0.000 0.812 34 R N 2.177 122.716 120.500 0.065 0.000 2.428 34 R HA 0.650 4.991 4.340 0.001 0.000 0.294 34 R C -1.515 174.858 176.300 0.121 0.000 1.000 34 R CA -0.406 55.745 56.100 0.085 0.000 0.960 34 R CB 1.743 32.092 30.300 0.081 0.000 1.076 34 R HN 0.201 nan 8.270 nan 0.000 0.475 35 V N 5.051 125.053 119.914 0.147 0.000 2.709 35 V HA 0.629 4.750 4.120 0.001 0.000 0.308 35 V C -1.440 174.803 176.094 0.249 0.000 1.062 35 V CA -0.656 61.782 62.300 0.228 0.000 0.901 35 V CB 2.284 34.247 31.823 0.233 0.000 1.003 35 V HN 0.603 nan 8.190 nan 0.000 0.425 36 V N 7.702 127.799 119.914 0.305 0.000 2.417 36 V HA 0.566 4.686 4.120 0.001 0.000 0.291 36 V C -0.176 176.141 176.094 0.371 0.000 1.024 36 V CA -0.382 62.087 62.300 0.280 0.000 0.861 36 V CB 1.563 33.507 31.823 0.202 0.000 0.985 36 V HN 0.752 nan 8.190 nan 0.000 0.436 37 I N 4.475 125.251 120.570 0.343 0.000 2.410 37 I HA 0.387 4.557 4.170 0.001 0.000 0.286 37 I C -0.061 176.219 176.117 0.271 0.000 1.009 37 I CA -0.186 61.310 61.300 0.327 0.000 1.111 37 I CB 1.417 39.534 38.000 0.195 0.000 1.262 37 I HN 0.649 nan 8.210 nan 0.000 0.443 38 N N 7.513 126.357 118.700 0.241 0.000 2.457 38 N HA 0.366 5.106 4.740 0.001 0.000 0.250 38 N C -0.928 174.571 175.510 -0.018 0.000 0.982 38 N CA -0.594 52.572 53.050 0.194 0.000 0.941 38 N CB 0.883 39.564 38.487 0.323 0.000 1.120 38 N HN 0.411 nan 8.380 nan 0.000 0.505 39 I N 3.419 123.988 120.570 -0.002 0.000 2.310 39 I HA 0.116 4.286 4.170 0.001 0.000 0.287 39 I C 0.560 176.619 176.117 -0.096 0.000 1.073 39 I CA -0.166 61.046 61.300 -0.146 0.000 1.216 39 I CB 0.154 38.085 38.000 -0.115 0.000 1.415 39 I HN 0.653 nan 8.210 nan 0.000 0.480 40 S N 4.816 120.341 115.700 -0.293 0.000 3.614 40 S HA -0.208 4.262 4.470 0.001 0.000 0.360 40 S C 1.383 176.065 174.600 0.137 0.000 1.023 40 S CA 1.035 59.226 58.200 -0.014 0.000 1.114 40 S CB -1.161 62.041 63.200 0.003 0.000 0.907 40 S HN 1.248 nan 8.310 nan 0.000 0.470 41 G N -1.189 107.740 108.800 0.215 0.000 2.234 41 G HA2 -0.274 3.686 3.960 0.001 0.000 0.235 41 G HA3 -0.274 3.686 3.960 0.001 0.000 0.235 41 G C -0.104 174.862 174.900 0.109 0.000 0.997 41 G CA 0.063 45.269 45.100 0.177 0.000 0.623 41 G HN 0.997 nan 8.290 nan 0.000 0.514 42 L N 3.167 124.449 121.223 0.099 0.000 2.283 42 L HA 0.621 4.962 4.340 0.001 0.000 0.287 42 L C 0.516 177.395 176.870 0.015 0.000 1.073 42 L CA -1.055 53.810 54.840 0.041 0.000 0.822 42 L CB 0.328 42.452 42.059 0.108 0.000 1.186 42 L HN 0.185 nan 8.230 nan 0.000 0.436 43 R N 5.455 125.900 120.500 -0.093 0.000 2.265 43 R HA 0.390 4.730 4.340 0.001 0.000 0.314 43 R C -1.086 175.070 176.300 -0.240 0.000 1.053 43 R CA -0.146 55.931 56.100 -0.038 0.000 0.931 43 R CB 0.302 30.603 30.300 0.002 0.000 1.024 43 R HN 0.384 nan 8.270 nan 0.000 0.457 44 F N 0.517 120.532 119.950 0.108 0.000 2.522 44 F HA 0.415 4.943 4.527 0.002 0.000 0.324 44 F C 0.521 176.406 175.800 0.143 0.000 1.077 44 F CA -0.709 57.382 58.000 0.152 0.000 0.944 44 F CB 2.053 41.210 39.000 0.262 0.000 1.175 44 F HN 0.296 nan 8.300 nan 0.000 0.468 45 E N 0.792 121.172 120.200 0.299 0.000 2.292 45 E HA 0.576 4.926 4.350 0.001 0.000 0.272 45 E C -0.937 175.775 176.600 0.185 0.000 0.881 45 E CA -0.731 55.794 56.400 0.208 0.000 0.754 45 E CB 2.865 32.647 29.700 0.137 0.000 1.201 45 E HN 0.607 nan 8.360 nan 0.000 0.425 46 T N 0.963 115.606 114.554 0.148 0.000 2.671 46 T HA 0.271 4.622 4.350 0.001 0.000 0.300 46 T C -1.561 173.184 174.700 0.074 0.000 1.238 46 T CA -0.505 61.655 62.100 0.101 0.000 1.020 46 T CB 1.578 70.490 68.868 0.073 0.000 1.503 46 T HN 0.377 nan 8.240 nan 0.000 0.497 47 Q N 0.915 120.742 119.800 0.044 0.000 2.226 47 Q HA 0.513 4.853 4.340 0.001 0.000 0.256 47 Q C 1.099 177.108 176.000 0.014 0.000 0.962 47 Q CA -0.659 55.165 55.803 0.035 0.000 0.887 47 Q CB 1.951 30.705 28.738 0.026 0.000 1.282 47 Q HN 0.530 nan 8.270 nan 0.000 0.449 48 L N 1.517 122.752 121.223 0.019 0.000 2.079 48 L HA -0.276 4.064 4.340 0.001 0.000 0.210 48 L C 2.210 179.074 176.870 -0.009 0.000 1.081 48 L CA 1.840 56.682 54.840 0.004 0.000 0.752 48 L CB -0.328 41.738 42.059 0.012 0.000 0.896 48 L HN 0.699 nan 8.230 nan 0.000 0.433 49 K N -1.425 118.972 120.400 -0.006 0.000 2.283 49 K HA -0.110 4.210 4.320 0.001 0.000 0.202 49 K C 1.654 178.242 176.600 -0.019 0.000 1.048 49 K CA 1.629 57.907 56.287 -0.015 0.000 0.948 49 K CB -0.455 32.036 32.500 -0.015 0.000 0.742 49 K HN 0.085 nan 8.250 nan 0.000 0.458 50 T N 1.773 116.320 114.554 -0.011 0.000 2.812 50 T HA 0.050 4.400 4.350 0.001 0.000 0.264 50 T C 1.699 176.421 174.700 0.036 0.000 1.042 50 T CA 0.998 63.100 62.100 0.003 0.000 1.140 50 T CB -0.154 68.716 68.868 0.004 0.000 0.870 50 T HN 0.131 nan 8.240 nan 0.000 0.445 51 L N 0.954 122.143 121.223 -0.057 0.000 2.141 51 L HA 0.019 4.360 4.340 0.001 0.000 0.209 51 L C 2.877 179.806 176.870 0.100 0.000 1.094 51 L CA 0.860 55.630 54.840 -0.115 0.000 0.763 51 L CB -0.650 41.282 42.059 -0.212 0.000 0.908 51 L HN 0.221 nan 8.230 nan 0.000 0.437 52 A N -0.692 122.147 122.820 0.031 0.000 2.216 52 A HA -0.148 4.172 4.320 0.001 0.000 0.214 52 A C 2.182 179.735 177.584 -0.051 0.000 1.160 52 A CA 0.782 52.824 52.037 0.008 0.000 0.725 52 A CB -0.280 18.708 19.000 -0.020 0.000 0.784 52 A HN 0.453 nan 8.150 nan 0.000 0.472 53 Q N -1.298 118.451 119.800 -0.086 0.000 2.124 53 Q HA -0.092 4.248 4.340 0.001 0.000 0.202 53 Q C -0.482 175.083 176.000 -0.724 0.000 0.977 53 Q CA 0.951 56.507 55.803 -0.411 0.000 0.850 53 Q CB -0.061 28.383 28.738 -0.490 0.000 0.901 53 Q HN 0.753 nan 8.270 nan 0.000 0.429 54 F N 0.417 120.390 119.950 0.038 0.000 2.686 54 F HA 0.245 4.773 4.527 0.000 0.000 0.365 54 F C -1.769 174.091 175.800 0.100 0.000 1.196 54 F CA -1.934 56.070 58.000 0.007 0.000 1.198 54 F CB 1.620 40.535 39.000 -0.141 0.000 1.454 54 F HN -0.077 nan 8.300 nan 0.000 0.539 55 P HA -0.080 nan 4.420 nan 0.000 0.233 55 P C 0.673 178.036 177.300 0.106 0.000 1.167 55 P CA 1.097 64.262 63.100 0.108 0.000 0.770 55 P CB 0.463 32.189 31.700 0.044 0.000 0.837 56 E N 0.037 120.308 120.200 0.118 0.000 2.479 56 E HA 0.042 4.393 4.350 0.001 0.000 0.193 56 E C 1.046 177.694 176.600 0.080 0.000 1.049 56 E CA 0.376 56.826 56.400 0.083 0.000 0.870 56 E CB -0.165 29.577 29.700 0.069 0.000 0.944 56 E HN 0.367 nan 8.360 nan 0.000 0.492 57 T N -2.031 112.599 114.554 0.128 0.000 2.824 57 T HA 0.249 4.599 4.350 0.001 0.000 0.277 57 T C 1.422 176.174 174.700 0.087 0.000 0.975 57 T CA -0.677 61.488 62.100 0.109 0.000 0.966 57 T CB 1.312 70.298 68.868 0.197 0.000 1.054 57 T HN 0.009 nan 8.240 nan 0.000 0.533 58 L N 0.055 121.304 121.223 0.043 0.000 1.989 58 L HA 0.003 4.344 4.340 0.001 0.000 0.211 58 L C 2.504 179.405 176.870 0.052 0.000 1.071 58 L CA 1.472 56.317 54.840 0.009 0.000 0.749 58 L CB -0.517 41.468 42.059 -0.124 0.000 0.890 58 L HN 0.697 nan 8.230 nan 0.000 0.431 59 L N -0.674 120.582 121.223 0.056 0.000 2.291 59 L HA -0.067 4.274 4.340 0.001 0.000 0.214 59 L C 2.409 179.246 176.870 -0.054 0.000 1.120 59 L CA 0.869 55.675 54.840 -0.058 0.000 0.799 59 L CB -0.794 41.146 42.059 -0.199 0.000 0.925 59 L HN 0.397 nan 8.230 nan 0.000 0.446 60 G N -1.638 107.210 108.800 0.080 0.000 2.623 60 G HA2 -0.139 3.822 3.960 0.001 0.000 0.214 60 G HA3 -0.139 3.822 3.960 0.001 0.000 0.214 60 G C 0.215 175.151 174.900 0.059 0.000 1.138 60 G CA -0.028 45.133 45.100 0.102 0.000 0.794 60 G HN 0.176 nan 8.290 nan 0.000 0.535 61 D N -0.184 120.248 120.400 0.054 0.000 2.349 61 D HA 0.338 4.978 4.640 0.001 0.000 0.232 61 D C -1.554 174.772 176.300 0.044 0.000 1.071 61 D CA -2.426 51.602 54.000 0.046 0.000 0.832 61 D CB 2.182 43.012 40.800 0.051 0.000 1.086 61 D HN -0.118 nan 8.370 nan 0.000 0.504 62 P HA -0.163 nan 4.420 nan 0.000 0.216 62 P C 0.946 178.287 177.300 0.068 0.000 1.153 62 P CA 1.458 64.585 63.100 0.045 0.000 0.858 62 P CB 0.347 32.062 31.700 0.026 0.000 0.789 63 K N -0.312 120.122 120.400 0.056 0.000 2.147 63 K HA -0.110 4.210 4.320 0.001 0.000 0.205 63 K C 1.961 178.610 176.600 0.083 0.000 1.049 63 K CA 1.255 57.578 56.287 0.060 0.000 0.936 63 K CB -0.173 32.352 32.500 0.042 0.000 0.722 63 K HN 0.205 nan 8.250 nan 0.000 0.446 64 K N 0.517 120.974 120.400 0.094 0.000 2.137 64 K HA -0.068 4.252 4.320 0.001 0.000 0.202 64 K C 2.046 178.791 176.600 0.241 0.000 1.052 64 K CA 0.856 57.219 56.287 0.127 0.000 0.961 64 K CB 0.125 32.675 32.500 0.082 0.000 0.741 64 K HN 0.169 nan 8.250 nan 0.000 0.452 65 R N 1.391 122.030 120.500 0.233 0.000 2.246 65 R HA 0.059 4.399 4.340 0.001 0.000 0.199 65 R C 2.217 178.817 176.300 0.499 0.000 0.984 65 R CA 0.641 56.964 56.100 0.373 0.000 1.015 65 R CB -0.527 29.822 30.300 0.082 0.000 0.930 65 R HN 0.182 nan 8.270 nan 0.000 0.475 66 M N 1.736 121.527 119.600 0.319 0.000 2.202 66 M HA -0.112 4.369 4.480 0.001 0.000 0.262 66 M C 1.901 178.324 176.300 0.205 0.000 1.063 66 M CA 1.737 57.202 55.300 0.275 0.000 1.097 66 M CB -0.459 32.226 32.600 0.142 0.000 1.382 66 M HN 0.110 nan 8.290 nan 0.000 0.413 67 R N -0.377 120.158 120.500 0.059 0.000 2.285 67 R HA -0.097 4.243 4.340 0.001 0.000 0.213 67 R C 0.509 176.638 176.300 -0.285 0.000 1.068 67 R CA 1.323 57.324 56.100 -0.165 0.000 1.004 67 R CB -0.873 29.222 30.300 -0.342 0.000 0.873 67 R HN 0.523 nan 8.270 nan 0.000 0.467 68 Y N -0.473 119.911 120.300 0.139 0.000 2.458 68 Y HA 0.218 4.768 4.550 0.001 0.000 0.256 68 Y C 0.341 176.289 175.900 0.081 0.000 1.159 68 Y CA -0.937 57.167 58.100 0.007 0.000 1.261 68 Y CB 0.270 38.535 38.460 -0.325 0.000 1.119 68 Y HN -0.058 nan 8.280 nan 0.000 0.524 69 F N 1.972 121.957 119.950 0.058 0.000 2.399 69 F HA 0.293 4.821 4.527 0.001 0.000 0.342 69 F C -0.186 175.507 175.800 -0.179 0.000 1.106 69 F CA -1.044 56.795 58.000 -0.267 0.000 1.196 69 F CB 0.664 39.441 39.000 -0.370 0.000 1.163 69 F HN -0.088 nan 8.300 nan 0.000 0.547 70 D N 7.771 127.486 120.400 -1.141 0.000 2.462 70 D HA 0.329 4.970 4.640 0.001 0.000 0.245 70 D C -2.059 173.535 176.300 -1.176 0.000 1.122 70 D CA -2.543 50.956 54.000 -0.836 0.000 0.864 70 D CB 1.803 42.320 40.800 -0.472 0.000 1.098 70 D HN 0.188 nan 8.370 nan 0.000 0.541 71 P HA -0.102 nan 4.420 nan 0.000 0.218 71 P C 1.762 178.929 177.300 -0.222 0.000 1.149 71 P CA 0.552 63.449 63.100 -0.338 0.000 0.817 71 P CB 0.671 32.358 31.700 -0.023 0.000 0.785 72 L N -0.490 120.602 121.223 -0.219 0.000 1.994 72 L HA -0.105 4.235 4.340 0.001 0.000 0.208 72 L C 2.871 179.657 176.870 -0.140 0.000 1.071 72 L CA 1.666 56.419 54.840 -0.145 0.000 0.745 72 L CB -0.676 41.301 42.059 -0.135 0.000 0.892 72 L HN -0.115 nan 8.230 nan 0.000 0.431 73 R N -0.372 120.014 120.500 -0.191 0.000 2.300 73 R HA 0.023 4.364 4.340 0.001 0.000 0.199 73 R C 0.207 176.426 176.300 -0.135 0.000 0.920 73 R CA 0.009 56.024 56.100 -0.141 0.000 1.046 73 R CB -0.087 30.133 30.300 -0.134 0.000 0.984 73 R HN 0.413 nan 8.270 nan 0.000 0.493 74 N N 1.839 120.401 118.700 -0.230 0.000 2.708 74 N HA -0.195 4.545 4.740 0.001 0.000 0.255 74 N C -1.274 174.192 175.510 -0.073 0.000 1.046 74 N CA 0.754 53.722 53.050 -0.137 0.000 0.715 74 N CB -0.422 38.088 38.487 0.038 0.000 0.895 74 N HN 0.541 nan 8.380 nan 0.000 0.545 75 E N -0.178 119.833 120.200 -0.316 0.000 2.423 75 E HA 0.283 4.634 4.350 0.001 0.000 0.280 75 E C -1.547 174.926 176.600 -0.212 0.000 1.030 75 E CA -0.925 55.438 56.400 -0.061 0.000 0.812 75 E CB 0.637 30.371 29.700 0.057 0.000 1.313 75 E HN 0.154 nan 8.360 nan 0.000 0.456 76 Y N 0.649 121.086 120.300 0.229 0.000 2.320 76 Y HA 0.488 5.038 4.550 0.001 0.000 0.334 76 Y C -0.688 175.269 175.900 0.096 0.000 1.055 76 Y CA -0.686 57.528 58.100 0.189 0.000 1.143 76 Y CB 1.185 39.819 38.460 0.291 0.000 1.193 76 Y HN 0.448 nan 8.280 nan 0.000 0.477 77 F N 4.524 124.425 119.950 -0.081 0.000 2.467 77 F HA 0.653 5.180 4.527 0.000 0.000 0.336 77 F C -1.772 173.852 175.800 -0.294 0.000 1.123 77 F CA -1.512 56.435 58.000 -0.089 0.000 0.964 77 F CB 0.571 39.537 39.000 -0.057 0.000 1.136 77 F HN 0.270 nan 8.300 nan 0.000 0.447 78 F N 4.265 123.820 119.950 -0.659 0.000 2.518 78 F HA 0.247 4.775 4.527 0.000 0.000 0.323 78 F C 0.066 175.402 175.800 -0.773 0.000 1.129 78 F CA -0.963 56.748 58.000 -0.480 0.000 0.920 78 F CB 1.327 40.136 39.000 -0.319 0.000 1.160 78 F HN 0.316 nan 8.300 nan 0.000 0.440 79 D N 4.163 124.415 120.400 -0.247 0.000 2.896 79 D HA 0.214 4.855 4.640 0.001 0.000 0.240 79 D C 0.143 176.374 176.300 -0.115 0.000 1.193 79 D CA 0.270 54.194 54.000 -0.127 0.000 0.983 79 D CB -0.022 40.846 40.800 0.113 0.000 1.074 79 D HN 0.527 nan 8.370 nan 0.000 0.496 80 R N -0.012 120.397 120.500 -0.151 0.000 3.076 80 R HA 0.329 4.669 4.340 0.001 0.000 0.239 80 R C 0.275 176.536 176.300 -0.064 0.000 1.392 80 R CA -0.974 55.036 56.100 -0.149 0.000 1.044 80 R CB 0.656 30.813 30.300 -0.239 0.000 1.389 80 R HN 0.053 nan 8.270 nan 0.000 0.498 81 N N 1.580 120.260 118.700 -0.034 0.000 2.434 81 N HA -0.047 4.693 4.740 0.001 0.000 0.268 81 N C 0.506 176.073 175.510 0.096 0.000 1.256 81 N CA 0.250 53.322 53.050 0.036 0.000 0.914 81 N CB 0.671 39.190 38.487 0.052 0.000 1.088 81 N HN 0.372 nan 8.380 nan 0.000 0.478 82 R N 3.746 124.309 120.500 0.106 0.000 2.062 82 R HA -0.052 4.288 4.340 0.001 0.000 0.231 82 R C -0.676 175.758 176.300 0.223 0.000 1.136 82 R CA 1.204 57.408 56.100 0.173 0.000 0.948 82 R CB -0.960 29.427 30.300 0.146 0.000 0.845 82 R HN 0.566 nan 8.270 nan 0.000 0.430 83 P HA -0.019 nan 4.420 nan 0.000 0.222 83 P C 0.634 178.045 177.300 0.184 0.000 1.147 83 P CA 1.311 64.507 63.100 0.160 0.000 0.790 83 P CB 0.147 31.912 31.700 0.107 0.000 0.780 84 S N -1.209 114.623 115.700 0.219 0.000 2.436 84 S HA -0.023 4.447 4.470 0.001 0.000 0.228 84 S C 1.465 176.196 174.600 0.218 0.000 1.014 84 S CA 0.298 58.677 58.200 0.298 0.000 0.950 84 S CB -0.906 62.474 63.200 0.298 0.000 0.784 84 S HN 0.079 nan 8.310 nan 0.000 0.504 85 F N 3.490 123.433 119.950 -0.011 0.000 2.259 85 F HA -0.110 4.418 4.527 0.000 0.000 0.298 85 F C 1.975 177.594 175.800 -0.302 0.000 1.088 85 F CA 1.400 59.220 58.000 -0.300 0.000 1.358 85 F CB -0.244 38.397 39.000 -0.600 0.000 1.040 85 F HN 0.230 nan 8.300 nan 0.000 0.505 86 D N 0.343 120.754 120.400 0.018 0.000 2.178 86 D HA -0.199 4.442 4.640 0.001 0.000 0.201 86 D C 2.028 178.317 176.300 -0.019 0.000 0.980 86 D CA 1.313 55.374 54.000 0.103 0.000 0.842 86 D CB -1.110 39.892 40.800 0.337 0.000 0.948 86 D HN 0.301 nan 8.370 nan 0.000 0.472 87 A N 0.662 123.489 122.820 0.012 0.000 1.968 87 A HA -0.013 4.308 4.320 0.001 0.000 0.217 87 A C 2.351 179.960 177.584 0.040 0.000 1.169 87 A CA 0.785 52.881 52.037 0.098 0.000 0.638 87 A CB -0.442 18.643 19.000 0.143 0.000 0.812 87 A HN 0.205 nan 8.150 nan 0.000 0.446 88 I N -0.583 119.847 120.570 -0.233 0.000 2.202 88 I HA -0.181 3.989 4.170 0.001 0.000 0.242 88 I C 2.427 178.332 176.117 -0.355 0.000 1.091 88 I CA 1.180 62.219 61.300 -0.435 0.000 1.368 88 I CB -1.200 36.271 38.000 -0.880 0.000 1.058 88 I HN 0.366 nan 8.210 nan 0.000 0.410 89 L N 0.377 121.186 121.223 -0.689 0.000 2.083 89 L HA -0.255 4.086 4.340 0.001 0.000 0.209 89 L C 2.568 179.471 176.870 0.056 0.000 1.083 89 L CA 1.774 56.416 54.840 -0.331 0.000 0.752 89 L CB -1.121 40.720 42.059 -0.363 0.000 0.899 89 L HN 0.217 nan 8.230 nan 0.000 0.433 90 Y N -1.371 118.910 120.300 -0.031 0.000 2.274 90 Y HA -0.307 4.243 4.550 0.001 0.000 0.290 90 Y C 2.456 178.408 175.900 0.086 0.000 1.145 90 Y CA 1.740 59.866 58.100 0.044 0.000 1.203 90 Y CB -0.618 37.864 38.460 0.035 0.000 0.984 90 Y HN 0.418 nan 8.280 nan 0.000 0.533 91 Y N -0.297 119.941 120.300 -0.103 0.000 2.114 91 Y HA -0.381 4.169 4.550 0.001 0.000 0.282 91 Y C 1.756 177.547 175.900 -0.182 0.000 1.165 91 Y CA 2.186 60.148 58.100 -0.229 0.000 1.148 91 Y CB -1.052 37.218 38.460 -0.317 0.000 0.972 91 Y HN 0.208 nan 8.280 nan 0.000 0.504 92 Y N 0.289 120.494 120.300 -0.158 0.000 2.163 92 Y HA -0.224 4.326 4.550 0.001 0.000 0.288 92 Y C 2.672 178.474 175.900 -0.164 0.000 1.136 92 Y CA 1.908 59.962 58.100 -0.077 0.000 1.147 92 Y CB -0.829 37.631 38.460 -0.000 0.000 0.987 92 Y HN 0.169 nan 8.280 nan 0.000 0.509 93 Q N -0.350 119.436 119.800 -0.023 0.000 2.124 93 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 93 Q C 2.241 178.096 176.000 -0.242 0.000 0.977 93 Q CA 1.939 57.682 55.803 -0.100 0.000 0.850 93 Q CB -0.277 28.444 28.738 -0.028 0.000 0.901 93 Q HN 0.525 nan 8.270 nan 0.000 0.429 94 S N -1.418 113.983 115.700 -0.497 0.000 2.528 94 S HA 0.184 4.654 4.470 0.001 0.000 0.219 94 S C 1.376 175.819 174.600 -0.261 0.000 0.985 94 S CA 0.290 58.210 58.200 -0.467 0.000 0.914 94 S CB 0.535 63.272 63.200 -0.772 0.000 0.776 94 S HN 0.502 nan 8.310 nan 0.000 0.526 95 G N 0.314 108.971 108.800 -0.239 0.000 2.137 95 G HA2 0.158 4.119 3.960 0.001 0.000 0.237 95 G HA3 0.158 4.119 3.960 0.001 0.000 0.237 95 G C 0.787 175.633 174.900 -0.090 0.000 1.002 95 G CA 0.056 45.042 45.100 -0.190 0.000 0.702 95 G HN 1.826 nan 8.290 nan 0.000 0.515 96 G N -1.566 107.085 108.800 -0.249 0.000 2.200 96 G HA2 -0.067 3.893 3.960 0.001 0.000 0.145 96 G HA3 -0.067 3.893 3.960 0.001 0.000 0.145 96 G C 0.140 175.013 174.900 -0.045 0.000 1.021 96 G CA 0.157 45.075 45.100 -0.303 0.000 0.720 96 G HN 0.773 nan 8.290 nan 0.000 0.494 97 R N 0.323 120.793 120.500 -0.050 0.000 2.220 97 R HA 0.477 4.817 4.340 0.001 0.000 0.340 97 R C -0.697 175.753 176.300 0.250 0.000 1.076 97 R CA -0.493 55.672 56.100 0.108 0.000 0.920 97 R CB 1.146 31.512 30.300 0.110 0.000 1.062 97 R HN 0.168 nan 8.270 nan 0.000 0.469 98 L N 4.468 125.851 121.223 0.267 0.000 2.280 98 L HA 0.366 4.707 4.340 0.001 0.000 0.287 98 L C -0.749 176.239 176.870 0.197 0.000 1.023 98 L CA -0.190 54.779 54.840 0.215 0.000 0.819 98 L CB 0.709 42.779 42.059 0.017 0.000 1.212 98 L HN 0.390 nan 8.230 nan 0.000 0.420 99 R N 4.677 125.275 120.500 0.165 0.000 2.502 99 R HA 0.368 4.709 4.340 0.001 0.000 0.300 99 R C -0.778 175.392 176.300 -0.215 0.000 0.984 99 R CA -0.750 55.374 56.100 0.040 0.000 0.882 99 R CB 1.729 32.051 30.300 0.037 0.000 1.180 99 R HN 0.676 nan 8.270 nan 0.000 0.444 100 R N 3.770 124.018 120.500 -0.419 0.000 2.401 100 R HA 0.213 4.553 4.340 0.001 0.000 0.299 100 R C -1.982 174.003 176.300 -0.525 0.000 1.064 100 R CA -1.150 54.312 56.100 -1.064 0.000 1.000 100 R CB 0.340 30.215 30.300 -0.707 0.000 0.973 100 R HN 0.214 nan 8.270 nan 0.000 0.438 101 P HA -0.082 nan 4.420 nan 0.000 0.264 101 P C 0.658 177.864 177.300 -0.155 0.000 1.183 101 P CA -0.191 62.783 63.100 -0.210 0.000 0.763 101 P CB 0.732 32.360 31.700 -0.120 0.000 0.807 102 V N 2.204 122.060 119.914 -0.096 0.000 2.380 102 V HA -0.270 3.850 4.120 0.001 0.000 0.251 102 V C 1.607 177.677 176.094 -0.039 0.000 1.063 102 V CA 1.967 64.229 62.300 -0.063 0.000 1.055 102 V CB -0.969 30.828 31.823 -0.044 0.000 0.657 102 V HN 0.567 nan 8.190 nan 0.000 0.455 103 N N -0.215 118.468 118.700 -0.028 0.000 2.521 103 N HA 0.011 4.751 4.740 0.001 0.000 0.188 103 N C 0.150 175.666 175.510 0.011 0.000 1.146 103 N CA 0.337 53.385 53.050 -0.004 0.000 0.893 103 N CB 0.102 38.593 38.487 0.006 0.000 0.975 103 N HN 0.384 nan 8.380 nan 0.000 0.451 104 V N 2.569 122.483 119.914 0.001 0.000 2.347 104 V HA 0.317 4.437 4.120 0.001 0.000 0.280 104 V C -2.131 173.994 176.094 0.052 0.000 1.021 104 V CA -1.966 60.359 62.300 0.042 0.000 0.847 104 V CB 1.725 33.591 31.823 0.072 0.000 0.990 104 V HN -0.101 nan 8.190 nan 0.000 0.444 105 P HA 0.065 nan 4.420 nan 0.000 0.268 105 P C 1.027 178.413 177.300 0.144 0.000 1.208 105 P CA -0.244 62.905 63.100 0.082 0.000 0.777 105 P CB 0.665 32.406 31.700 0.068 0.000 0.875 106 L N 2.418 123.732 121.223 0.152 0.000 1.990 106 L HA -0.200 4.140 4.340 0.001 0.000 0.213 106 L C 1.767 178.800 176.870 0.272 0.000 1.072 106 L CA 2.555 57.549 54.840 0.256 0.000 0.755 106 L CB -1.251 40.903 42.059 0.158 0.000 0.889 106 L HN 0.538 nan 8.230 nan 0.000 0.432 107 D N -1.147 119.350 120.400 0.162 0.000 2.224 107 D HA -0.192 4.449 4.640 0.001 0.000 0.205 107 D C 2.204 178.560 176.300 0.092 0.000 0.965 107 D CA 0.902 54.975 54.000 0.121 0.000 0.852 107 D CB -0.472 40.374 40.800 0.077 0.000 0.947 107 D HN 0.415 nan 8.370 nan 0.000 0.494 108 I N -0.536 120.097 120.570 0.105 0.000 2.233 108 I HA -0.157 4.013 4.170 0.001 0.000 0.243 108 I C 2.258 178.430 176.117 0.093 0.000 1.093 108 I CA 0.647 61.996 61.300 0.082 0.000 1.380 108 I CB -0.267 37.786 38.000 0.087 0.000 1.067 108 I HN -0.150 nan 8.210 nan 0.000 0.413 109 F N 1.522 121.461 119.950 -0.018 0.000 2.171 109 F HA -0.207 4.320 4.527 0.001 0.000 0.300 109 F C 2.672 178.330 175.800 -0.236 0.000 1.090 109 F CA 1.434 59.371 58.000 -0.104 0.000 1.293 109 F CB -0.240 38.710 39.000 -0.083 0.000 1.013 109 F HN -0.061 nan 8.300 nan 0.000 0.486 110 S N -0.151 115.478 115.700 -0.119 0.000 2.370 110 S HA -0.261 4.210 4.470 0.001 0.000 0.226 110 S C 1.864 176.339 174.600 -0.207 0.000 1.033 110 S CA 1.515 59.587 58.200 -0.214 0.000 1.011 110 S CB -0.452 62.799 63.200 0.085 0.000 0.852 110 S HN 0.495 nan 8.310 nan 0.000 0.457 111 E N 1.628 121.757 120.200 -0.119 0.000 2.110 111 E HA -0.158 4.193 4.350 0.001 0.000 0.193 111 E C 1.813 178.323 176.600 -0.150 0.000 0.988 111 E CA 1.239 57.576 56.400 -0.104 0.000 0.804 111 E CB -0.214 29.447 29.700 -0.066 0.000 0.745 111 E HN 0.308 nan 8.360 nan 0.000 0.458 112 E N 0.269 120.343 120.200 -0.211 0.000 2.106 112 E HA -0.109 4.241 4.350 0.001 0.000 0.192 112 E C 2.322 178.801 176.600 -0.201 0.000 0.984 112 E CA 0.977 57.268 56.400 -0.180 0.000 0.806 112 E CB -0.278 29.342 29.700 -0.134 0.000 0.750 112 E HN 0.455 nan 8.360 nan 0.000 0.458 113 I N 0.857 121.143 120.570 -0.473 0.000 2.226 113 I HA -0.253 3.918 4.170 0.001 0.000 0.245 113 I C 2.810 178.764 176.117 -0.272 0.000 1.100 113 I CA 1.011 62.029 61.300 -0.469 0.000 1.374 113 I CB -0.274 37.318 38.000 -0.679 0.000 1.057 113 I HN 0.020 nan 8.210 nan 0.000 0.413 114 R N 0.763 121.132 120.500 -0.218 0.000 2.073 114 R HA -0.233 4.107 4.340 0.001 0.000 0.234 114 R C 2.477 178.704 176.300 -0.121 0.000 1.134 114 R CA 1.981 57.999 56.100 -0.138 0.000 0.952 114 R CB -0.441 29.805 30.300 -0.091 0.000 0.850 114 R HN 0.283 nan 8.270 nan 0.000 0.433 115 F N 0.357 120.142 119.950 -0.276 0.000 2.134 115 F HA -0.182 4.345 4.527 0.001 0.000 0.299 115 F C 1.255 176.811 175.800 -0.406 0.000 1.097 115 F CA 1.417 59.204 58.000 -0.356 0.000 1.264 115 F CB -0.334 38.351 39.000 -0.526 0.000 1.001 115 F HN 0.041 nan 8.300 nan 0.000 0.479 116 Y N 0.868 121.004 120.300 -0.273 0.000 2.578 116 Y HA 0.067 4.617 4.550 0.001 0.000 0.297 116 Y C 0.521 176.252 175.900 -0.281 0.000 1.176 116 Y CA 0.505 58.396 58.100 -0.348 0.000 1.315 116 Y CB -0.698 37.636 38.460 -0.209 0.000 1.031 116 Y HN 0.121 nan 8.280 nan 0.000 0.524 117 E N 0.057 120.155 120.200 -0.169 0.000 2.252 117 E HA -0.261 4.090 4.350 0.001 0.000 0.218 117 E C 0.507 177.033 176.600 -0.123 0.000 1.253 117 E CA 0.129 56.446 56.400 -0.138 0.000 0.705 117 E CB -1.571 28.055 29.700 -0.123 0.000 1.172 117 E HN 0.593 nan 8.360 nan 0.000 0.369 118 L N -0.374 120.727 121.223 -0.204 0.000 2.465 118 L HA 0.035 4.375 4.340 0.001 0.000 0.224 118 L C 1.307 178.019 176.870 -0.263 0.000 1.145 118 L CA 0.896 55.541 54.840 -0.326 0.000 0.834 118 L CB -0.512 41.175 42.059 -0.620 0.000 0.944 118 L HN 0.569 nan 8.230 nan 0.000 0.451 119 G N 0.069 108.767 108.800 -0.169 0.000 2.662 119 G HA2 -0.179 3.781 3.960 0.001 0.000 0.686 119 G HA3 -0.179 3.781 3.960 0.001 0.000 0.686 119 G C 0.125 174.969 174.900 -0.093 0.000 1.271 119 G CA -0.351 44.688 45.100 -0.101 0.000 0.816 119 G HN 0.188 nan 8.290 nan 0.000 0.608 120 E N 0.164 120.335 120.200 -0.047 0.000 2.118 120 E HA -0.143 4.208 4.350 0.001 0.000 0.195 120 E C 2.242 178.829 176.600 -0.021 0.000 0.992 120 E CA 1.717 58.100 56.400 -0.028 0.000 0.804 120 E CB 0.017 29.711 29.700 -0.011 0.000 0.741 120 E HN 0.746 nan 8.360 nan 0.000 0.458 121 E N 0.726 120.916 120.200 -0.016 0.000 2.072 121 E HA -0.163 4.188 4.350 0.001 0.000 0.191 121 E C 2.157 178.748 176.600 -0.014 0.000 0.985 121 E CA 0.939 57.339 56.400 0.001 0.000 0.801 121 E CB -0.154 29.562 29.700 0.027 0.000 0.750 121 E HN 0.205 nan 8.360 nan 0.000 0.452 122 A N 1.465 124.236 122.820 -0.081 0.000 1.930 122 A HA -0.142 4.179 4.320 0.001 0.000 0.217 122 A C 2.207 179.737 177.584 -0.091 0.000 1.175 122 A CA 1.274 53.210 52.037 -0.168 0.000 0.627 122 A CB -0.459 18.242 19.000 -0.497 0.000 0.815 122 A HN 0.122 nan 8.150 nan 0.000 0.443 123 M N -1.144 118.412 119.600 -0.074 0.000 2.229 123 M HA -0.099 4.382 4.480 0.001 0.000 0.264 123 M C 2.060 178.417 176.300 0.095 0.000 1.063 123 M CA 1.188 56.501 55.300 0.022 0.000 1.114 123 M CB -0.216 32.375 32.600 -0.015 0.000 1.387 123 M HN 0.330 nan 8.290 nan 0.000 0.420 124 E N 0.978 121.205 120.200 0.045 0.000 2.107 124 E HA -0.135 4.216 4.350 0.001 0.000 0.191 124 E C 1.925 178.553 176.600 0.047 0.000 0.982 124 E CA 1.192 57.616 56.400 0.040 0.000 0.809 124 E CB -0.206 29.507 29.700 0.021 0.000 0.756 124 E HN 0.666 nan 8.360 nan 0.000 0.459 125 M N -1.262 118.374 119.600 0.060 0.000 2.229 125 M HA -0.060 4.420 4.480 0.001 0.000 0.264 125 M C 2.145 178.510 176.300 0.109 0.000 1.063 125 M CA 1.242 56.583 55.300 0.068 0.000 1.114 125 M CB -0.610 32.033 32.600 0.073 0.000 1.387 125 M HN -0.031 nan 8.290 nan 0.000 0.420 126 F N 1.942 121.886 119.950 -0.010 0.000 2.113 126 F HA -0.040 4.487 4.527 0.001 0.000 0.297 126 F C 2.367 178.176 175.800 0.016 0.000 1.103 126 F CA 1.618 59.629 58.000 0.018 0.000 1.248 126 F CB -0.401 38.613 39.000 0.024 0.000 0.999 126 F HN 0.040 nan 8.300 nan 0.000 0.475 127 R N 0.444 120.851 120.500 -0.155 0.000 2.083 127 R HA -0.162 4.179 4.340 0.001 0.000 0.237 127 R C 2.198 178.381 176.300 -0.194 0.000 1.137 127 R CA 1.925 57.874 56.100 -0.251 0.000 0.951 127 R CB -0.585 29.669 30.300 -0.078 0.000 0.851 127 R HN 0.456 nan 8.270 nan 0.000 0.434 128 E N 0.365 120.506 120.200 -0.099 0.000 2.077 128 E HA -0.187 4.163 4.350 0.001 0.000 0.193 128 E C 1.236 177.787 176.600 -0.082 0.000 0.989 128 E CA 0.976 57.334 56.400 -0.069 0.000 0.800 128 E CB -0.102 29.581 29.700 -0.028 0.000 0.746 128 E HN 0.275 nan 8.360 nan 0.000 0.452 129 D N -0.011 120.336 120.400 -0.088 0.000 2.363 129 D HA -0.049 4.591 4.640 0.001 0.000 0.220 129 D C 1.340 177.561 176.300 -0.131 0.000 0.994 129 D CA 0.518 54.472 54.000 -0.078 0.000 0.890 129 D CB 0.267 41.053 40.800 -0.025 0.000 0.906 129 D HN 0.109 nan 8.370 nan 0.000 0.530 130 E N -0.630 119.432 120.200 -0.229 0.000 2.465 130 E HA 0.313 4.663 4.350 0.001 0.000 0.209 130 E C 1.151 177.643 176.600 -0.180 0.000 0.951 130 E CA 0.247 56.496 56.400 -0.252 0.000 0.997 130 E CB 1.553 30.958 29.700 -0.491 0.000 1.025 130 E HN 0.161 nan 8.360 nan 0.000 0.500 131 G N 0.000 108.705 108.800 -0.158 0.000 5.446 131 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 131 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 131 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 131 G HN 0.000 nan 8.290 nan 0.000 0.925