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_A 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 0.000 176.639 176.600 0.065 0.000 1.382 33 E CA 0.000 56.431 56.400 0.052 0.000 0.976 33 E CB 0.000 29.733 29.700 0.054 0.000 0.812 34 R N 1.556 122.102 120.500 0.077 0.000 2.536 34 R HA 0.712 5.049 4.340 -0.005 0.000 0.279 34 R C -1.263 175.116 176.300 0.131 0.000 1.001 34 R CA -0.533 55.623 56.100 0.094 0.000 1.027 34 R CB 1.862 32.212 30.300 0.083 0.000 1.096 34 R HN 0.230 nan 8.270 nan 0.000 0.502 35 V N 4.031 124.038 119.914 0.156 0.000 2.841 35 V HA 0.511 4.628 4.120 -0.005 0.000 0.310 35 V C -1.387 174.848 176.094 0.235 0.000 1.090 35 V CA -0.642 61.797 62.300 0.230 0.000 0.930 35 V CB 2.412 34.396 31.823 0.269 0.000 1.014 35 V HN 0.501 nan 8.190 nan 0.000 0.425 36 V N 7.440 127.514 119.914 0.267 0.000 2.417 36 V HA 0.569 4.686 4.120 -0.005 0.000 0.291 36 V C -0.274 176.010 176.094 0.316 0.000 1.024 36 V CA -0.374 62.068 62.300 0.237 0.000 0.861 36 V CB 1.598 33.512 31.823 0.153 0.000 0.985 36 V HN 0.702 nan 8.190 nan 0.000 0.436 37 I N 4.527 125.281 120.570 0.307 0.000 2.411 37 I HA 0.374 4.541 4.170 -0.005 0.000 0.284 37 I C -0.207 176.065 176.117 0.258 0.000 1.012 37 I CA -0.367 61.110 61.300 0.296 0.000 1.119 37 I CB 1.533 39.632 38.000 0.165 0.000 1.261 37 I HN 0.489 nan 8.210 nan 0.000 0.448 38 N N 8.267 127.119 118.700 0.253 0.000 2.462 38 N HA 0.275 5.012 4.740 -0.005 0.000 0.242 38 N C -0.904 174.703 175.510 0.162 0.000 1.010 38 N CA -0.367 52.835 53.050 0.252 0.000 0.939 38 N CB 0.842 39.525 38.487 0.326 0.000 1.127 38 N HN 0.376 nan 8.380 nan 0.000 0.509 39 I N 2.826 123.467 120.570 0.118 0.000 2.310 39 I HA 0.122 4.290 4.170 -0.005 0.000 0.287 39 I C 0.461 176.607 176.117 0.048 0.000 1.073 39 I CA -0.232 61.055 61.300 -0.022 0.000 1.216 39 I CB -0.394 37.566 38.000 -0.065 0.000 1.415 39 I HN 0.505 nan 8.210 nan 0.000 0.480 40 S N 4.666 120.344 115.700 -0.037 0.000 3.614 40 S HA -0.203 4.265 4.470 -0.005 0.000 0.360 40 S C 1.355 176.070 174.600 0.192 0.000 1.023 40 S CA 0.932 59.202 58.200 0.117 0.000 1.114 40 S CB -1.321 61.914 63.200 0.058 0.000 0.907 40 S HN 1.269 nan 8.310 nan 0.000 0.470 41 G N -1.265 107.688 108.800 0.255 0.000 2.195 41 G HA2 -0.270 3.688 3.960 -0.005 0.000 0.246 41 G HA3 -0.270 3.688 3.960 -0.005 0.000 0.246 41 G C -0.140 174.825 174.900 0.109 0.000 0.984 41 G CA 0.121 45.323 45.100 0.170 0.000 0.633 41 G HN 1.056 nan 8.290 nan 0.000 0.525 42 L N 2.887 124.179 121.223 0.115 0.000 2.255 42 L HA 0.645 4.982 4.340 -0.005 0.000 0.289 42 L C 0.470 177.360 176.870 0.033 0.000 1.046 42 L CA -1.255 53.606 54.840 0.035 0.000 0.816 42 L CB 0.463 42.558 42.059 0.060 0.000 1.197 42 L HN 0.177 nan 8.230 nan 0.000 0.427 43 R N 5.552 126.025 120.500 -0.044 0.000 2.216 43 R HA 0.310 4.647 4.340 -0.005 0.000 0.332 43 R C -1.044 175.203 176.300 -0.088 0.000 1.056 43 R CA -0.211 55.904 56.100 0.026 0.000 0.901 43 R CB -0.055 30.265 30.300 0.035 0.000 1.039 43 R HN 0.357 nan 8.270 nan 0.000 0.456 44 F N 1.128 121.141 119.950 0.105 0.000 2.399 44 F HA 0.323 4.847 4.527 -0.005 0.000 0.334 44 F C 0.794 176.676 175.800 0.136 0.000 1.097 44 F CA -0.461 57.629 58.000 0.149 0.000 1.076 44 F CB 1.426 40.583 39.000 0.262 0.000 1.162 44 F HN 0.297 nan 8.300 nan 0.000 0.495 45 E N 0.961 121.328 120.200 0.279 0.000 2.234 45 E HA 0.551 4.899 4.350 -0.005 0.000 0.266 45 E C -0.684 176.028 176.600 0.186 0.000 0.877 45 E CA -0.729 55.791 56.400 0.200 0.000 0.758 45 E CB 2.632 32.410 29.700 0.130 0.000 1.170 45 E HN 0.596 nan 8.360 nan 0.000 0.415 46 T N 1.085 115.734 114.554 0.157 0.000 2.671 46 T HA 0.258 4.606 4.350 -0.005 0.000 0.300 46 T C -1.499 173.255 174.700 0.091 0.000 1.238 46 T CA -0.532 61.637 62.100 0.115 0.000 1.020 46 T CB 1.519 70.445 68.868 0.097 0.000 1.503 46 T HN 0.383 nan 8.240 nan 0.000 0.497 47 Q N 0.982 120.820 119.800 0.063 0.000 2.226 47 Q HA 0.492 4.829 4.340 -0.005 0.000 0.256 47 Q C 1.048 177.071 176.000 0.039 0.000 0.962 47 Q CA -0.583 55.252 55.803 0.053 0.000 0.887 47 Q CB 2.033 30.795 28.738 0.040 0.000 1.282 47 Q HN 0.549 nan 8.270 nan 0.000 0.449 48 L N 1.954 123.205 121.223 0.047 0.000 2.042 48 L HA -0.270 4.067 4.340 -0.005 0.000 0.210 48 L C 2.292 179.172 176.870 0.015 0.000 1.076 48 L CA 1.807 56.669 54.840 0.037 0.000 0.749 48 L CB -0.191 41.896 42.059 0.047 0.000 0.893 48 L HN 0.699 nan 8.230 nan 0.000 0.432 49 K N -1.726 118.683 120.400 0.014 0.000 2.209 49 K HA -0.136 4.181 4.320 -0.005 0.000 0.204 49 K C 1.656 178.253 176.600 -0.005 0.000 1.048 49 K CA 1.729 58.017 56.287 0.001 0.000 0.940 49 K CB -0.529 31.970 32.500 -0.002 0.000 0.729 49 K HN 0.151 nan 8.250 nan 0.000 0.451 50 T N 2.024 116.580 114.554 0.003 0.000 2.777 50 T HA 0.009 4.356 4.350 -0.005 0.000 0.266 50 T C 1.767 176.492 174.700 0.042 0.000 1.040 50 T CA 1.064 63.173 62.100 0.015 0.000 1.141 50 T CB -0.126 68.754 68.868 0.020 0.000 0.868 50 T HN 0.151 nan 8.240 nan 0.000 0.444 51 L N 0.758 121.958 121.223 -0.039 0.000 2.156 51 L HA 0.066 4.403 4.340 -0.005 0.000 0.208 51 L C 2.847 179.775 176.870 0.096 0.000 1.095 51 L CA 0.794 55.563 54.840 -0.118 0.000 0.770 51 L CB -0.596 41.342 42.059 -0.202 0.000 0.914 51 L HN 0.218 nan 8.230 nan 0.000 0.439 52 A N -0.635 122.212 122.820 0.045 0.000 2.248 52 A HA -0.155 4.162 4.320 -0.005 0.000 0.210 52 A C 2.080 179.657 177.584 -0.012 0.000 1.174 52 A CA 0.759 52.816 52.037 0.034 0.000 0.750 52 A CB -0.334 18.669 19.000 0.005 0.000 0.780 52 A HN 0.457 nan 8.150 nan 0.000 0.478 53 Q N -1.655 118.112 119.800 -0.055 0.000 2.369 53 Q HA 0.029 4.367 4.340 -0.005 0.000 0.206 53 Q C -0.741 174.888 176.000 -0.617 0.000 0.963 53 Q CA 0.677 56.276 55.803 -0.341 0.000 0.894 53 Q CB 0.029 28.502 28.738 -0.442 0.000 0.965 53 Q HN 0.737 nan 8.270 nan 0.000 0.475 54 F N -0.211 119.788 119.950 0.081 0.000 2.769 54 F HA 0.248 4.771 4.527 -0.007 0.000 0.358 54 F C -1.884 173.987 175.800 0.118 0.000 1.285 54 F CA -1.857 56.173 58.000 0.050 0.000 1.199 54 F CB 1.688 40.656 39.000 -0.053 0.000 1.558 54 F HN -0.076 nan 8.300 nan 0.000 0.583 55 P HA -0.129 nan 4.420 nan 0.000 0.226 55 P C 0.869 178.243 177.300 0.123 0.000 1.153 55 P CA 1.287 64.465 63.100 0.130 0.000 0.777 55 P CB 0.445 32.185 31.700 0.068 0.000 0.794 56 E N 0.029 120.310 120.200 0.134 0.000 2.481 56 E HA 0.009 4.356 4.350 -0.005 0.000 0.195 56 E C 1.144 177.792 176.600 0.079 0.000 1.047 56 E CA 0.532 56.986 56.400 0.091 0.000 0.867 56 E CB -0.318 29.428 29.700 0.077 0.000 0.858 56 E HN 0.408 nan 8.360 nan 0.000 0.513 57 T N -1.901 112.727 114.554 0.124 0.000 2.810 57 T HA 0.235 4.583 4.350 -0.005 0.000 0.277 57 T C 1.430 176.179 174.700 0.082 0.000 0.973 57 T CA -0.673 61.484 62.100 0.094 0.000 0.949 57 T CB 1.180 70.156 68.868 0.179 0.000 1.075 57 T HN -0.008 nan 8.240 nan 0.000 0.537 58 L N -0.136 121.111 121.223 0.040 0.000 1.994 58 L HA 0.051 4.388 4.340 -0.005 0.000 0.208 58 L C 2.428 179.338 176.870 0.068 0.000 1.071 58 L CA 1.413 56.262 54.840 0.016 0.000 0.745 58 L CB -0.509 41.480 42.059 -0.117 0.000 0.892 58 L HN 0.670 nan 8.230 nan 0.000 0.431 59 L N -0.729 120.537 121.223 0.072 0.000 2.376 59 L HA -0.023 4.315 4.340 -0.005 0.000 0.219 59 L C 2.328 179.175 176.870 -0.038 0.000 1.133 59 L CA 0.709 55.524 54.840 -0.041 0.000 0.816 59 L CB -0.753 41.179 42.059 -0.211 0.000 0.933 59 L HN 0.381 nan 8.230 nan 0.000 0.449 60 G N -1.633 107.227 108.800 0.099 0.000 2.683 60 G HA2 -0.121 3.836 3.960 -0.005 0.000 0.213 60 G HA3 -0.121 3.836 3.960 -0.005 0.000 0.213 60 G C 0.192 175.141 174.900 0.083 0.000 1.142 60 G CA -0.065 45.111 45.100 0.127 0.000 0.793 60 G HN 0.165 nan 8.290 nan 0.000 0.534 61 D N -0.110 120.335 120.400 0.075 0.000 2.329 61 D HA 0.338 4.975 4.640 -0.005 0.000 0.232 61 D C -1.556 174.783 176.300 0.065 0.000 1.088 61 D CA -2.402 51.637 54.000 0.064 0.000 0.835 61 D CB 2.269 43.106 40.800 0.062 0.000 1.078 61 D HN -0.118 nan 8.370 nan 0.000 0.495 62 P HA -0.148 nan 4.420 nan 0.000 0.216 62 P C 0.646 177.991 177.300 0.075 0.000 1.153 62 P CA 1.579 64.718 63.100 0.065 0.000 0.858 62 P CB 0.293 32.017 31.700 0.041 0.000 0.789 63 K N -0.535 119.902 120.400 0.060 0.000 2.362 63 K HA -0.059 4.258 4.320 -0.005 0.000 0.200 63 K C 1.816 178.464 176.600 0.079 0.000 1.046 63 K CA 1.051 57.372 56.287 0.057 0.000 0.952 63 K CB -0.148 32.376 32.500 0.040 0.000 0.753 63 K HN 0.183 nan 8.250 nan 0.000 0.466 64 K N 0.365 120.825 120.400 0.099 0.000 2.313 64 K HA 0.057 4.374 4.320 -0.005 0.000 0.197 64 K C 1.940 178.684 176.600 0.241 0.000 1.061 64 K CA 0.263 56.630 56.287 0.132 0.000 0.980 64 K CB 0.399 32.952 32.500 0.088 0.000 0.888 64 K HN 0.126 nan 8.250 nan 0.000 0.502 65 R N -0.008 120.636 120.500 0.241 0.000 2.246 65 R HA 0.143 4.480 4.340 -0.005 0.000 0.199 65 R C 1.598 178.215 176.300 0.528 0.000 0.984 65 R CA 0.366 56.683 56.100 0.361 0.000 1.015 65 R CB -0.088 30.273 30.300 0.102 0.000 0.930 65 R HN -0.041 nan 8.270 nan 0.000 0.475 66 M N 1.542 121.356 119.600 0.357 0.000 2.374 66 M HA 0.020 4.498 4.480 -0.005 0.000 0.264 66 M C 1.769 178.199 176.300 0.216 0.000 1.067 66 M CA 1.125 56.599 55.300 0.291 0.000 1.103 66 M CB -0.572 32.095 32.600 0.111 0.000 1.402 66 M HN 0.137 nan 8.290 nan 0.000 0.444 67 R N -1.671 118.902 120.500 0.123 0.000 2.237 67 R HA -0.133 4.204 4.340 -0.005 0.000 0.219 67 R C 0.623 176.731 176.300 -0.321 0.000 1.080 67 R CA 0.962 56.981 56.100 -0.136 0.000 0.995 67 R CB -0.117 30.017 30.300 -0.277 0.000 0.875 67 R HN 0.403 nan 8.270 nan 0.000 0.462 68 Y N -1.755 118.622 120.300 0.129 0.000 2.584 68 Y HA 0.170 4.733 4.550 0.021 0.000 0.254 68 Y C 0.041 175.985 175.900 0.074 0.000 1.177 68 Y CA -0.808 57.275 58.100 -0.028 0.000 1.216 68 Y CB 0.274 38.449 38.460 -0.474 0.000 1.172 68 Y HN -0.113 nan 8.280 nan 0.000 0.529 69 F N 1.734 121.719 119.950 0.060 0.000 2.399 69 F HA 0.274 4.790 4.527 -0.019 0.000 0.342 69 F C 0.115 175.839 175.800 -0.127 0.000 1.106 69 F CA -0.769 57.121 58.000 -0.184 0.000 1.196 69 F CB 0.698 39.528 39.000 -0.282 0.000 1.163 69 F HN -0.095 nan 8.300 nan 0.000 0.547 70 D N 8.036 127.974 120.400 -0.770 0.000 2.473 70 D HA 0.265 4.902 4.640 -0.005 0.000 0.226 70 D C -1.788 174.232 176.300 -0.467 0.000 1.089 70 D CA -2.556 51.170 54.000 -0.457 0.000 0.883 70 D CB 1.403 41.977 40.800 -0.376 0.000 1.029 70 D HN 0.171 nan 8.370 nan 0.000 0.517 71 P HA -0.223 nan 4.420 nan 0.000 0.214 71 P C 1.707 178.982 177.300 -0.043 0.000 1.169 71 P CA 0.605 63.721 63.100 0.027 0.000 0.908 71 P CB 0.318 32.045 31.700 0.045 0.000 0.791 72 L N -0.278 120.897 121.223 -0.080 0.000 2.042 72 L HA -0.100 4.237 4.340 -0.005 0.000 0.210 72 L C 2.268 179.077 176.870 -0.102 0.000 1.076 72 L CA 1.905 56.698 54.840 -0.077 0.000 0.749 72 L CB -0.992 41.017 42.059 -0.083 0.000 0.893 72 L HN -0.172 nan 8.230 nan 0.000 0.432 73 R N -0.627 119.772 120.500 -0.169 0.000 2.312 73 R HA 0.098 4.435 4.340 -0.005 0.000 0.205 73 R C 0.415 176.610 176.300 -0.175 0.000 0.904 73 R CA 0.555 56.559 56.100 -0.159 0.000 1.052 73 R CB -0.349 29.849 30.300 -0.170 0.000 1.014 73 R HN 0.552 nan 8.270 nan 0.000 0.503 74 N N 1.699 120.245 118.700 -0.257 0.000 2.756 74 N HA -0.183 4.554 4.740 -0.005 0.000 0.248 74 N C -1.174 174.172 175.510 -0.273 0.000 1.062 74 N CA 0.675 53.620 53.050 -0.176 0.000 0.696 74 N CB -0.378 38.116 38.487 0.012 0.000 0.946 74 N HN 0.555 nan 8.380 nan 0.000 0.548 75 E N -0.784 119.020 120.200 -0.660 0.000 2.445 75 E HA 0.311 4.659 4.350 -0.005 0.000 0.279 75 E C -1.441 174.765 176.600 -0.657 0.000 1.018 75 E CA -0.926 55.236 56.400 -0.397 0.000 0.816 75 E CB 0.679 30.318 29.700 -0.102 0.000 1.356 75 E HN 0.135 nan 8.360 nan 0.000 0.462 76 Y N 0.422 120.690 120.300 -0.053 0.000 2.352 76 Y HA 0.534 5.079 4.550 -0.009 0.000 0.326 76 Y C -0.611 175.323 175.900 0.057 0.000 1.166 76 Y CA -0.672 57.445 58.100 0.028 0.000 1.182 76 Y CB 1.275 39.880 38.460 0.242 0.000 1.216 76 Y HN 0.472 nan 8.280 nan 0.000 0.474 77 F N 3.815 123.710 119.950 -0.091 0.000 2.518 77 F HA 0.652 5.172 4.527 -0.012 0.000 0.323 77 F C -2.044 173.608 175.800 -0.247 0.000 1.129 77 F CA -1.642 56.308 58.000 -0.083 0.000 0.920 77 F CB 0.665 39.621 39.000 -0.073 0.000 1.160 77 F HN 0.273 nan 8.300 nan 0.000 0.440 78 F N 4.282 123.795 119.950 -0.729 0.000 2.518 78 F HA 0.266 4.796 4.527 0.006 0.000 0.323 78 F C -0.106 175.116 175.800 -0.964 0.000 1.129 78 F CA -0.934 56.687 58.000 -0.632 0.000 0.920 78 F CB 1.473 40.252 39.000 -0.368 0.000 1.160 78 F HN 0.343 nan 8.300 nan 0.000 0.440 79 D N 4.167 124.240 120.400 -0.544 0.000 2.767 79 D HA 0.263 4.900 4.640 -0.005 0.000 0.241 79 D C -0.113 176.076 176.300 -0.185 0.000 1.187 79 D CA 0.157 53.957 54.000 -0.332 0.000 0.999 79 D CB -0.040 40.721 40.800 -0.065 0.000 1.042 79 D HN 0.505 nan 8.370 nan 0.000 0.510 80 R N 0.467 120.860 120.500 -0.179 0.000 2.869 80 R HA 0.328 4.665 4.340 -0.005 0.000 0.263 80 R C 0.057 176.323 176.300 -0.055 0.000 1.066 80 R CA -1.000 55.008 56.100 -0.153 0.000 0.960 80 R CB 1.005 31.164 30.300 -0.234 0.000 1.221 80 R HN 0.145 nan 8.270 nan 0.000 0.474 81 N N 1.258 119.944 118.700 -0.023 0.000 2.411 81 N HA -0.072 4.665 4.740 -0.005 0.000 0.261 81 N C 0.455 176.031 175.510 0.110 0.000 1.248 81 N CA 0.376 53.455 53.050 0.049 0.000 0.885 81 N CB 0.710 39.235 38.487 0.063 0.000 1.062 81 N HN 0.391 nan 8.380 nan 0.000 0.471 82 R N 3.682 124.261 120.500 0.130 0.000 2.057 82 R HA -0.025 4.312 4.340 -0.005 0.000 0.229 82 R C -0.724 175.733 176.300 0.260 0.000 1.136 82 R CA 1.193 57.420 56.100 0.211 0.000 0.952 82 R CB -0.870 29.539 30.300 0.181 0.000 0.848 82 R HN 0.585 nan 8.270 nan 0.000 0.430 83 P HA -0.017 nan 4.420 nan 0.000 0.222 83 P C 0.718 178.127 177.300 0.180 0.000 1.147 83 P CA 1.309 64.510 63.100 0.169 0.000 0.790 83 P CB 0.133 31.897 31.700 0.107 0.000 0.780 84 S N -0.896 114.936 115.700 0.220 0.000 2.383 84 S HA -0.104 4.363 4.470 -0.005 0.000 0.227 84 S C 1.539 176.281 174.600 0.237 0.000 1.026 84 S CA 0.692 59.079 58.200 0.312 0.000 0.981 84 S CB -1.071 62.337 63.200 0.345 0.000 0.818 84 S HN 0.087 nan 8.310 nan 0.000 0.472 85 F N 2.714 122.665 119.950 0.002 0.000 2.293 85 F HA -0.110 4.415 4.527 -0.003 0.000 0.300 85 F C 1.417 177.029 175.800 -0.313 0.000 1.086 85 F CA 1.121 58.944 58.000 -0.294 0.000 1.375 85 F CB -0.415 38.233 39.000 -0.587 0.000 1.045 85 F HN 0.147 nan 8.300 nan 0.000 0.516 86 D N 0.302 120.713 120.400 0.019 0.000 2.123 86 D HA -0.201 4.437 4.640 -0.005 0.000 0.196 86 D C 2.328 178.612 176.300 -0.026 0.000 0.992 86 D CA 1.458 55.523 54.000 0.108 0.000 0.833 86 D CB -0.566 40.395 40.800 0.269 0.000 0.954 86 D HN 0.333 nan 8.370 nan 0.000 0.455 87 A N 0.536 123.359 122.820 0.004 0.000 1.968 87 A HA -0.089 4.229 4.320 -0.005 0.000 0.217 87 A C 2.059 179.665 177.584 0.038 0.000 1.169 87 A CA 0.636 52.727 52.037 0.091 0.000 0.638 87 A CB -0.386 18.672 19.000 0.098 0.000 0.812 87 A HN 0.097 nan 8.150 nan 0.000 0.446 88 I N -0.492 119.941 120.570 -0.229 0.000 2.226 88 I HA -0.189 3.979 4.170 -0.005 0.000 0.245 88 I C 2.415 178.309 176.117 -0.372 0.000 1.100 88 I CA 1.220 62.254 61.300 -0.443 0.000 1.374 88 I CB -1.195 36.267 38.000 -0.897 0.000 1.057 88 I HN 0.380 nan 8.210 nan 0.000 0.413 89 L N 0.225 121.026 121.223 -0.703 0.000 2.093 89 L HA -0.234 4.103 4.340 -0.005 0.000 0.208 89 L C 2.540 179.446 176.870 0.059 0.000 1.085 89 L CA 1.705 56.342 54.840 -0.338 0.000 0.755 89 L CB -1.118 40.704 42.059 -0.395 0.000 0.904 89 L HN 0.206 nan 8.230 nan 0.000 0.435 90 Y N -1.207 119.073 120.300 -0.034 0.000 2.274 90 Y HA -0.304 4.243 4.550 -0.005 0.000 0.290 90 Y C 2.456 178.409 175.900 0.089 0.000 1.145 90 Y CA 1.760 59.886 58.100 0.043 0.000 1.203 90 Y CB -0.638 37.842 38.460 0.034 0.000 0.984 90 Y HN 0.430 nan 8.280 nan 0.000 0.533 91 Y N -0.419 119.814 120.300 -0.113 0.000 2.165 91 Y HA -0.367 4.180 4.550 -0.006 0.000 0.286 91 Y C 1.777 177.576 175.900 -0.167 0.000 1.155 91 Y CA 2.158 60.120 58.100 -0.230 0.000 1.164 91 Y CB -1.012 37.258 38.460 -0.317 0.000 0.978 91 Y HN 0.186 nan 8.280 nan 0.000 0.513 92 Y N 0.455 120.709 120.300 -0.077 0.000 2.163 92 Y HA -0.254 4.293 4.550 -0.004 0.000 0.288 92 Y C 2.686 178.498 175.900 -0.146 0.000 1.136 92 Y CA 1.997 60.083 58.100 -0.024 0.000 1.147 92 Y CB -0.842 37.639 38.460 0.035 0.000 0.987 92 Y HN 0.171 nan 8.280 nan 0.000 0.509 93 Q N -0.339 119.460 119.800 -0.000 0.000 2.135 93 Q HA -0.176 4.161 4.340 -0.005 0.000 0.204 93 Q C 2.315 178.191 176.000 -0.207 0.000 0.981 93 Q CA 2.027 57.788 55.803 -0.070 0.000 0.856 93 Q CB -0.293 28.454 28.738 0.015 0.000 0.902 93 Q HN 0.533 nan 8.270 nan 0.000 0.425 94 S N -1.431 113.996 115.700 -0.455 0.000 2.527 94 S HA 0.158 4.625 4.470 -0.005 0.000 0.222 94 S C 1.420 175.853 174.600 -0.279 0.000 0.985 94 S CA 0.367 58.298 58.200 -0.448 0.000 0.921 94 S CB 0.485 63.198 63.200 -0.811 0.000 0.772 94 S HN 0.521 nan 8.310 nan 0.000 0.529 95 G N 0.194 108.830 108.800 -0.275 0.000 2.132 95 G HA2 0.157 4.114 3.960 -0.005 0.000 0.234 95 G HA3 0.157 4.114 3.960 -0.005 0.000 0.234 95 G C 0.799 175.600 174.900 -0.165 0.000 0.989 95 G CA 0.059 45.008 45.100 -0.250 0.000 0.676 95 G HN 1.830 nan 8.290 nan 0.000 0.522 96 G N -1.531 107.078 108.800 -0.317 0.000 2.276 96 G HA2 -0.069 3.888 3.960 -0.005 0.000 0.177 96 G HA3 -0.069 3.888 3.960 -0.005 0.000 0.177 96 G C 0.144 174.994 174.900 -0.083 0.000 1.017 96 G CA 0.202 45.083 45.100 -0.366 0.000 0.750 96 G HN 0.691 nan 8.290 nan 0.000 0.506 97 R N 0.296 120.744 120.500 -0.086 0.000 2.242 97 R HA 0.431 4.769 4.340 -0.005 0.000 0.334 97 R C -0.816 175.631 176.300 0.245 0.000 1.071 97 R CA -0.430 55.721 56.100 0.084 0.000 0.922 97 R CB 1.002 31.347 30.300 0.076 0.000 1.023 97 R HN 0.161 nan 8.270 nan 0.000 0.458 98 L N 5.315 126.709 121.223 0.286 0.000 2.295 98 L HA 0.344 4.681 4.340 -0.005 0.000 0.281 98 L C -0.677 176.369 176.870 0.293 0.000 1.018 98 L CA -0.170 54.826 54.840 0.260 0.000 0.841 98 L CB 0.676 42.785 42.059 0.083 0.000 1.218 98 L HN 0.446 nan 8.230 nan 0.000 0.424 99 R N 4.358 125.009 120.500 0.251 0.000 2.513 99 R HA 0.427 4.764 4.340 -0.005 0.000 0.301 99 R C -0.673 175.568 176.300 -0.097 0.000 0.968 99 R CA -0.921 55.274 56.100 0.158 0.000 0.872 99 R CB 2.118 32.476 30.300 0.097 0.000 1.177 99 R HN 0.567 nan 8.270 nan 0.000 0.444 100 R N 3.567 123.958 120.500 -0.182 0.000 2.370 100 R HA 0.157 4.494 4.340 -0.005 0.000 0.309 100 R C -2.042 173.989 176.300 -0.448 0.000 1.059 100 R CA -1.154 54.474 56.100 -0.787 0.000 0.981 100 R CB 0.324 30.446 30.300 -0.298 0.000 0.972 100 R HN 0.259 nan 8.270 nan 0.000 0.437 101 P HA -0.102 nan 4.420 nan 0.000 0.264 101 P C 0.996 178.202 177.300 -0.157 0.000 1.193 101 P CA -0.180 62.785 63.100 -0.225 0.000 0.763 101 P CB 0.782 32.383 31.700 -0.164 0.000 0.810 102 V N 1.419 121.275 119.914 -0.096 0.000 2.317 102 V HA -0.345 3.772 4.120 -0.005 0.000 0.251 102 V C 1.258 177.327 176.094 -0.043 0.000 1.065 102 V CA 2.202 64.465 62.300 -0.062 0.000 1.049 102 V CB -1.662 30.134 31.823 -0.043 0.000 0.651 102 V HN 0.432 nan 8.190 nan 0.000 0.450 103 N N 0.278 118.957 118.700 -0.034 0.000 2.521 103 N HA 0.141 4.878 4.740 -0.005 0.000 0.188 103 N C -0.010 175.500 175.510 -0.000 0.000 1.146 103 N CA 0.396 53.439 53.050 -0.012 0.000 0.893 103 N CB 0.219 38.705 38.487 -0.002 0.000 0.975 103 N HN 0.481 nan 8.380 nan 0.000 0.451 104 V N 2.346 122.251 119.914 -0.015 0.000 2.370 104 V HA 0.303 4.421 4.120 -0.005 0.000 0.283 104 V C -2.106 174.012 176.094 0.040 0.000 1.023 104 V CA -2.086 60.228 62.300 0.023 0.000 0.857 104 V CB 1.480 33.319 31.823 0.027 0.000 0.985 104 V HN -0.067 nan 8.190 nan 0.000 0.443 105 P HA 0.066 nan 4.420 nan 0.000 0.269 105 P C 0.760 178.143 177.300 0.139 0.000 1.215 105 P CA -0.298 62.849 63.100 0.078 0.000 0.780 105 P CB 0.788 32.527 31.700 0.065 0.000 0.898 106 L N 2.716 124.022 121.223 0.138 0.000 2.012 106 L HA -0.206 4.131 4.340 -0.005 0.000 0.210 106 L C 1.807 178.808 176.870 0.219 0.000 1.073 106 L CA 2.222 57.190 54.840 0.214 0.000 0.748 106 L CB -1.215 40.927 42.059 0.139 0.000 0.891 106 L HN 0.450 nan 8.230 nan 0.000 0.431 107 D N -0.765 119.716 120.400 0.135 0.000 2.117 107 D HA -0.242 4.395 4.640 -0.005 0.000 0.198 107 D C 2.234 178.588 176.300 0.090 0.000 0.982 107 D CA 1.881 55.941 54.000 0.100 0.000 0.828 107 D CB -0.687 40.151 40.800 0.063 0.000 0.967 107 D HN 0.503 nan 8.370 nan 0.000 0.464 108 I N -0.392 120.239 120.570 0.101 0.000 2.179 108 I HA -0.221 3.947 4.170 -0.005 0.000 0.242 108 I C 2.473 178.659 176.117 0.115 0.000 1.088 108 I CA 0.947 62.300 61.300 0.088 0.000 1.357 108 I CB -0.362 37.694 38.000 0.093 0.000 1.051 108 I HN -0.134 nan 8.210 nan 0.000 0.409 109 F N 1.645 121.603 119.950 0.014 0.000 2.134 109 F HA -0.217 4.309 4.527 -0.003 0.000 0.299 109 F C 2.742 178.475 175.800 -0.112 0.000 1.097 109 F CA 1.557 59.537 58.000 -0.034 0.000 1.264 109 F CB -0.379 38.620 39.000 -0.002 0.000 1.001 109 F HN -0.066 nan 8.300 nan 0.000 0.479 110 S N 0.226 115.917 115.700 -0.015 0.000 2.370 110 S HA -0.225 4.242 4.470 -0.005 0.000 0.226 110 S C 1.869 176.366 174.600 -0.171 0.000 1.033 110 S CA 1.643 59.775 58.200 -0.112 0.000 1.011 110 S CB -0.454 62.798 63.200 0.087 0.000 0.852 110 S HN 0.511 nan 8.310 nan 0.000 0.457 111 E N 0.860 121.001 120.200 -0.099 0.000 2.077 111 E HA -0.160 4.187 4.350 -0.005 0.000 0.193 111 E C 2.031 178.548 176.600 -0.138 0.000 0.989 111 E CA 0.878 57.224 56.400 -0.091 0.000 0.800 111 E CB -0.228 29.438 29.700 -0.056 0.000 0.746 111 E HN 0.458 nan 8.360 nan 0.000 0.452 112 E N 0.930 121.012 120.200 -0.195 0.000 2.077 112 E HA -0.130 4.217 4.350 -0.005 0.000 0.193 112 E C 2.264 178.735 176.600 -0.214 0.000 0.989 112 E CA 0.595 56.885 56.400 -0.184 0.000 0.800 112 E CB -0.321 29.297 29.700 -0.138 0.000 0.746 112 E HN 0.352 nan 8.360 nan 0.000 0.452 113 I N 1.165 121.443 120.570 -0.488 0.000 2.163 113 I HA -0.298 3.869 4.170 -0.005 0.000 0.243 113 I C 2.551 178.495 176.117 -0.288 0.000 1.085 113 I CA 1.192 62.194 61.300 -0.498 0.000 1.347 113 I CB -0.235 37.349 38.000 -0.694 0.000 1.044 113 I HN 0.023 nan 8.210 nan 0.000 0.408 114 R N 0.218 120.584 120.500 -0.223 0.000 2.073 114 R HA -0.203 4.134 4.340 -0.005 0.000 0.234 114 R C 2.356 178.572 176.300 -0.140 0.000 1.134 114 R CA 1.708 57.718 56.100 -0.150 0.000 0.952 114 R CB -1.094 29.149 30.300 -0.096 0.000 0.850 114 R HN 0.322 nan 8.270 nan 0.000 0.433 115 F N 0.886 120.668 119.950 -0.280 0.000 2.134 115 F HA -0.212 4.309 4.527 -0.009 0.000 0.299 115 F C 1.601 177.155 175.800 -0.411 0.000 1.097 115 F CA 1.403 59.182 58.000 -0.368 0.000 1.264 115 F CB -0.351 38.324 39.000 -0.543 0.000 1.001 115 F HN -0.051 nan 8.300 nan 0.000 0.479 116 Y N 0.663 120.809 120.300 -0.257 0.000 2.529 116 Y HA 0.085 4.631 4.550 -0.006 0.000 0.290 116 Y C 0.537 176.264 175.900 -0.288 0.000 1.177 116 Y CA 0.457 58.361 58.100 -0.327 0.000 1.305 116 Y CB -0.572 37.771 38.460 -0.194 0.000 1.047 116 Y HN 0.117 nan 8.280 nan 0.000 0.522 117 E N 0.004 120.092 120.200 -0.187 0.000 2.252 117 E HA -0.261 4.086 4.350 -0.005 0.000 0.218 117 E C 0.573 177.077 176.600 -0.159 0.000 1.253 117 E CA 0.112 56.413 56.400 -0.165 0.000 0.705 117 E CB -1.564 28.049 29.700 -0.145 0.000 1.172 117 E HN 0.583 nan 8.360 nan 0.000 0.369 118 L N -0.463 120.610 121.223 -0.251 0.000 2.362 118 L HA 0.019 4.356 4.340 -0.005 0.000 0.219 118 L C 1.296 177.991 176.870 -0.291 0.000 1.134 118 L CA 0.982 55.592 54.840 -0.385 0.000 0.807 118 L CB -0.474 41.161 42.059 -0.707 0.000 0.927 118 L HN 0.544 nan 8.230 nan 0.000 0.447 119 G N 0.147 108.827 108.800 -0.199 0.000 2.587 119 G HA2 -0.178 3.780 3.960 -0.005 0.000 0.686 119 G HA3 -0.178 3.780 3.960 -0.005 0.000 0.686 119 G C 0.080 174.915 174.900 -0.109 0.000 1.236 119 G CA -0.137 44.888 45.100 -0.125 0.000 0.820 119 G HN 0.063 nan 8.290 nan 0.000 0.645 120 E N -0.122 120.040 120.200 -0.064 0.000 2.110 120 E HA -0.084 4.263 4.350 -0.005 0.000 0.193 120 E C 2.063 178.645 176.600 -0.030 0.000 0.988 120 E CA 2.225 58.600 56.400 -0.042 0.000 0.804 120 E CB -0.065 29.620 29.700 -0.024 0.000 0.745 120 E HN 0.597 nan 8.360 nan 0.000 0.458 121 E N -0.388 119.798 120.200 -0.025 0.000 2.038 121 E HA -0.229 4.118 4.350 -0.005 0.000 0.195 121 E C 1.967 178.562 176.600 -0.010 0.000 1.000 121 E CA 1.185 57.581 56.400 -0.006 0.000 0.803 121 E CB -0.251 29.454 29.700 0.009 0.000 0.750 121 E HN 0.367 nan 8.360 nan 0.000 0.448 122 A N 0.748 123.537 122.820 -0.052 0.000 1.940 122 A HA -0.218 4.099 4.320 -0.005 0.000 0.219 122 A C 2.057 179.610 177.584 -0.053 0.000 1.176 122 A CA 1.829 53.814 52.037 -0.086 0.000 0.631 122 A CB -0.443 18.392 19.000 -0.276 0.000 0.814 122 A HN 0.272 nan 8.150 nan 0.000 0.446 123 M N 0.313 119.876 119.600 -0.062 0.000 2.132 123 M HA -0.098 4.380 4.480 -0.005 0.000 0.263 123 M C 1.717 178.079 176.300 0.102 0.000 1.065 123 M CA 2.080 57.389 55.300 0.015 0.000 1.122 123 M CB -0.582 31.999 32.600 -0.032 0.000 1.365 123 M HN 0.547 nan 8.290 nan 0.000 0.411 124 E N -0.329 119.900 120.200 0.049 0.000 2.038 124 E HA -0.251 4.096 4.350 -0.005 0.000 0.195 124 E C 1.985 178.618 176.600 0.055 0.000 1.000 124 E CA 2.074 58.500 56.400 0.044 0.000 0.803 124 E CB -0.573 29.140 29.700 0.023 0.000 0.750 124 E HN 0.535 nan 8.360 nan 0.000 0.448 125 M N 0.051 119.689 119.600 0.063 0.000 2.108 125 M HA -0.147 4.330 4.480 -0.005 0.000 0.261 125 M C 2.293 178.648 176.300 0.093 0.000 1.066 125 M CA 1.377 56.717 55.300 0.067 0.000 1.107 125 M CB -0.349 32.294 32.600 0.073 0.000 1.356 125 M HN 0.126 nan 8.290 nan 0.000 0.406 126 F N 1.391 121.338 119.950 -0.004 0.000 2.171 126 F HA -0.153 4.373 4.527 -0.003 0.000 0.300 126 F C 2.339 178.150 175.800 0.018 0.000 1.090 126 F CA 1.532 59.541 58.000 0.015 0.000 1.293 126 F CB -0.197 38.809 39.000 0.010 0.000 1.013 126 F HN -0.035 nan 8.300 nan 0.000 0.486 127 R N 0.381 120.842 120.500 -0.064 0.000 2.120 127 R HA -0.142 4.196 4.340 -0.005 0.000 0.234 127 R C 2.084 178.286 176.300 -0.165 0.000 1.123 127 R CA 1.592 57.605 56.100 -0.144 0.000 0.975 127 R CB -0.659 29.635 30.300 -0.010 0.000 0.866 127 R HN 0.448 nan 8.270 nan 0.000 0.446 128 E N 0.778 120.916 120.200 -0.105 0.000 2.077 128 E HA -0.177 4.171 4.350 -0.005 0.000 0.193 128 E C 1.443 177.978 176.600 -0.108 0.000 0.989 128 E CA 1.283 57.635 56.400 -0.081 0.000 0.800 128 E CB -0.019 29.658 29.700 -0.039 0.000 0.746 128 E HN 0.380 nan 8.360 nan 0.000 0.452 129 D N 0.620 120.931 120.400 -0.148 0.000 2.178 129 D HA -0.122 4.515 4.640 -0.005 0.000 0.202 129 D C 1.660 177.858 176.300 -0.169 0.000 0.974 129 D CA 0.818 54.735 54.000 -0.138 0.000 0.841 129 D CB -0.107 40.619 40.800 -0.123 0.000 0.953 129 D HN 0.228 nan 8.370 nan 0.000 0.478 130 E N 0.470 120.511 120.200 -0.264 0.000 2.299 130 E HA 0.222 4.569 4.350 -0.005 0.000 0.193 130 E C 1.321 177.837 176.600 -0.139 0.000 0.998 130 E CA 0.369 56.637 56.400 -0.220 0.000 0.851 130 E CB 0.923 30.433 29.700 -0.317 0.000 0.795 130 E HN 0.239 nan 8.360 nan 0.000 0.492 131 G N 0.000 108.722 108.800 -0.130 0.000 5.446 131 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 131 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 131 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 131 G HN 0.000 nan 8.290 nan 0.000 0.925