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 1r9f_1_A DATA FIRST_RESID 25 DATA SEQUENCE HXTSPFKLPD ESPSWTEWRL HNDETXXXQD NPLGFKESWG FGKVVFKRYL DATA SEQUENCE RYDRTEASLH RVLGSWTGDS VNYAASRFFG FDQIGCTYSI RFRGVSITVS DATA SEQUENCE GGSRTLQHLC EXAIRSKQEX LQXA 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 25 H HA 0.000 nan 4.556 nan 0.000 0.296 25 H C 0.000 175.388 175.328 0.099 0.000 0.993 25 H CA 0.000 56.097 56.048 0.083 0.000 1.023 25 H CB 0.000 29.803 29.762 0.068 0.000 1.292 28 S N 3.375 118.988 115.700 -0.145 0.000 2.584 28 S HA 0.459 4.928 4.470 -0.000 0.000 0.273 28 S C -1.242 173.115 174.600 -0.404 0.000 1.311 28 S CA -1.486 56.442 58.200 -0.454 0.000 1.034 28 S CB 0.721 63.939 63.200 0.029 0.000 0.939 28 S HN 0.523 nan 8.310 nan 0.000 0.513 29 P HA 0.124 nan 4.420 nan 0.000 0.240 29 P C -0.214 176.863 177.300 -0.372 0.000 1.190 29 P CA 0.253 63.032 63.100 -0.535 0.000 0.781 29 P CB -0.029 31.218 31.700 -0.755 0.000 0.931 30 F N 0.743 120.723 119.950 0.050 0.000 2.375 30 F HA 0.274 4.801 4.527 -0.000 0.000 0.333 30 F C 1.854 177.725 175.800 0.118 0.000 1.104 30 F CA -0.374 57.730 58.000 0.174 0.000 1.149 30 F CB 1.118 40.240 39.000 0.204 0.000 1.190 30 F HN -0.362 nan 8.300 nan 0.000 0.533 31 K N 2.097 122.698 120.400 0.336 0.000 2.358 31 K HA 0.336 4.656 4.320 -0.000 0.000 0.200 31 K C -0.482 176.211 176.600 0.156 0.000 1.030 31 K CA 0.201 56.599 56.287 0.185 0.000 1.097 31 K CB 0.521 33.096 32.500 0.125 0.000 0.862 31 K HN 0.458 nan 8.250 nan 0.000 0.534 32 L N 2.247 123.586 121.223 0.192 0.000 2.370 32 L HA 0.459 4.799 4.340 -0.000 0.000 0.266 32 L C -2.420 174.507 176.870 0.094 0.000 1.002 32 L CA -2.388 52.520 54.840 0.114 0.000 0.818 32 L CB 1.954 44.065 42.059 0.085 0.000 1.325 32 L HN -0.130 nan 8.230 nan 0.000 0.418 33 P HA 0.076 nan 4.420 nan 0.000 0.276 33 P C -1.140 176.159 177.300 -0.001 0.000 1.252 33 P CA -0.387 62.740 63.100 0.045 0.000 0.802 33 P CB 0.925 32.654 31.700 0.047 0.000 1.035 34 D N -0.179 120.215 120.400 -0.010 0.000 2.399 34 D HA 0.002 4.641 4.640 -0.000 0.000 0.241 34 D C 0.114 176.416 176.300 0.002 0.000 1.133 34 D CA 0.338 54.318 54.000 -0.033 0.000 0.890 34 D CB 0.362 41.151 40.800 -0.018 0.000 1.201 34 D HN 0.271 nan 8.370 nan 0.000 0.432 35 E N 0.995 121.211 120.200 0.027 0.000 2.995 35 E HA 0.145 4.494 4.350 -0.000 0.000 0.203 35 E C -0.692 175.972 176.600 0.106 0.000 0.980 35 E CA -0.347 56.093 56.400 0.067 0.000 1.172 35 E CB 0.802 30.543 29.700 0.068 0.000 1.088 35 E HN 0.236 nan 8.360 nan 0.000 0.463 36 S N 3.981 119.698 115.700 0.029 0.000 2.544 36 S HA 0.069 4.538 4.470 -0.000 0.000 0.290 36 S C -1.697 172.822 174.600 -0.134 0.000 1.276 36 S CA -0.686 57.425 58.200 -0.148 0.000 1.075 36 S CB 0.127 63.242 63.200 -0.142 0.000 0.849 36 S HN 0.229 nan 8.310 nan 0.000 0.494 37 P HA 0.187 nan 4.420 nan 0.000 0.277 37 P C -0.207 177.091 177.300 -0.005 0.000 1.240 37 P CA -0.572 62.497 63.100 -0.052 0.000 0.798 37 P CB 0.744 32.441 31.700 -0.006 0.000 0.979 38 S N 1.354 117.092 115.700 0.063 0.000 2.600 38 S HA 0.017 4.487 4.470 -0.000 0.000 0.265 38 S C 0.962 175.700 174.600 0.231 0.000 1.325 38 S CA -0.604 57.661 58.200 0.109 0.000 1.002 38 S CB 0.118 63.380 63.200 0.102 0.000 0.921 38 S HN 0.615 nan 8.310 nan 0.000 0.554 39 W N 1.877 123.194 121.300 0.027 0.000 2.342 39 W HA -0.095 4.564 4.660 -0.000 0.000 0.297 39 W C 2.200 178.832 176.519 0.187 0.000 1.213 39 W CA 1.895 59.291 57.345 0.084 0.000 1.251 39 W CB -1.620 27.857 29.460 0.028 0.000 1.136 39 W HN 0.781 nan 8.180 nan 0.000 0.526 40 T N -0.015 114.635 114.554 0.161 0.000 2.737 40 T HA -0.249 4.101 4.350 -0.000 0.000 0.265 40 T C 1.646 176.389 174.700 0.070 0.000 1.038 40 T CA 1.815 63.914 62.100 -0.001 0.000 1.144 40 T CB -0.401 68.457 68.868 -0.017 0.000 0.866 40 T HN 0.294 nan 8.240 nan 0.000 0.434 41 E N -0.472 119.802 120.200 0.123 0.000 2.077 41 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 41 E C 2.009 178.716 176.600 0.179 0.000 0.989 41 E CA 1.172 57.643 56.400 0.118 0.000 0.800 41 E CB -0.190 29.572 29.700 0.103 0.000 0.746 41 E HN 0.647 nan 8.360 nan 0.000 0.452 42 W N 1.650 122.996 121.300 0.076 0.000 2.335 42 W HA -0.185 4.475 4.660 0.000 0.000 0.311 42 W C 2.224 178.824 176.519 0.134 0.000 1.213 42 W CA 1.978 59.396 57.345 0.121 0.000 1.274 42 W CB -0.147 29.398 29.460 0.140 0.000 1.148 42 W HN -0.055 nan 8.180 nan 0.000 0.498 43 R N -0.152 120.435 120.500 0.145 0.000 2.081 43 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 43 R C 2.310 178.496 176.300 -0.189 0.000 1.131 43 R CA 1.942 57.958 56.100 -0.139 0.000 0.960 43 R CB -0.927 29.327 30.300 -0.078 0.000 0.856 43 R HN 0.313 nan 8.270 nan 0.000 0.436 44 L N -0.781 120.393 121.223 -0.081 0.000 2.083 44 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 44 L C 2.532 179.362 176.870 -0.067 0.000 1.083 44 L CA 1.446 56.248 54.840 -0.064 0.000 0.752 44 L CB -0.552 41.499 42.059 -0.014 0.000 0.899 44 L HN 0.280 nan 8.230 nan 0.000 0.433 45 H N 0.394 119.374 119.070 -0.151 0.000 2.357 45 H HA -0.128 4.428 4.556 -0.000 0.000 0.301 45 H C 2.013 177.207 175.328 -0.222 0.000 1.082 45 H CA 1.981 57.940 56.048 -0.147 0.000 1.342 45 H CB -0.074 29.620 29.762 -0.113 0.000 1.389 45 H HN 0.308 nan 8.280 nan 0.000 0.511 46 N N -0.225 118.207 118.700 -0.447 0.000 2.104 46 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 46 N C 0.873 176.176 175.510 -0.344 0.000 1.024 46 N CA 1.152 53.897 53.050 -0.508 0.000 0.853 46 N CB 0.036 38.115 38.487 -0.680 0.000 1.008 46 N HN 0.461 nan 8.380 nan 0.000 0.424 47 D N 0.660 120.902 120.400 -0.263 0.000 2.348 47 D HA -0.076 4.564 4.640 -0.000 0.000 0.216 47 D C 1.024 177.226 176.300 -0.162 0.000 0.970 47 D CA 0.827 54.720 54.000 -0.179 0.000 0.889 47 D CB -0.029 40.690 40.800 -0.135 0.000 0.912 47 D HN 0.473 nan 8.370 nan 0.000 0.524 48 E N 0.065 120.142 120.200 -0.206 0.000 2.340 48 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 48 E C 1.037 177.519 176.600 -0.195 0.000 0.996 48 E CA 0.390 56.689 56.400 -0.169 0.000 0.869 48 E CB 0.515 30.136 29.700 -0.133 0.000 0.835 48 E HN 0.248 nan 8.360 nan 0.000 0.493 54 D N 0.029 120.415 120.400 -0.022 0.000 2.368 54 D HA 0.097 4.736 4.640 -0.000 0.000 0.218 54 D C 0.339 176.617 176.300 -0.037 0.000 1.112 54 D CA 0.192 54.148 54.000 -0.072 0.000 0.834 54 D CB 0.028 40.790 40.800 -0.063 0.000 0.953 54 D HN 0.340 nan 8.370 nan 0.000 0.505 55 N N 0.582 119.308 118.700 0.043 0.000 2.679 55 N HA 0.167 4.907 4.740 -0.000 0.000 0.302 55 N C -2.855 172.827 175.510 0.286 0.000 1.941 55 N CA -1.172 51.956 53.050 0.131 0.000 0.875 55 N CB 1.683 40.229 38.487 0.098 0.000 1.278 55 N HN 0.142 nan 8.380 nan 0.000 0.490 56 P HA 0.088 nan 4.420 nan 0.000 0.277 56 P C 1.029 178.488 177.300 0.265 0.000 1.271 56 P CA -0.436 62.883 63.100 0.365 0.000 0.795 56 P CB 1.704 33.617 31.700 0.355 0.000 1.101 57 L N -1.037 120.262 121.223 0.126 0.000 2.141 57 L HA 0.082 4.422 4.340 -0.000 0.000 0.209 57 L C 1.579 178.580 176.870 0.218 0.000 1.094 57 L CA 1.825 56.674 54.840 0.014 0.000 0.763 57 L CB -0.703 41.375 42.059 0.030 0.000 0.908 57 L HN 0.657 nan 8.230 nan 0.000 0.437 58 G N -1.476 107.498 108.800 0.291 0.000 2.510 58 G HA2 0.364 4.323 3.960 -0.000 0.000 0.277 58 G HA3 0.364 4.323 3.960 -0.000 0.000 0.277 58 G C -1.758 173.129 174.900 -0.022 0.000 1.223 58 G CA -0.288 44.838 45.100 0.042 0.000 0.887 58 G HN -0.032 nan 8.290 nan 0.000 0.485 59 F N -0.868 118.790 119.950 -0.487 0.000 2.640 59 F HA 0.919 5.446 4.527 -0.000 0.000 0.324 59 F C -0.675 174.839 175.800 -0.476 0.000 1.077 59 F CA -1.408 56.416 58.000 -0.294 0.000 0.965 59 F CB 1.801 40.645 39.000 -0.259 0.000 1.351 59 F HN 0.367 nan 8.300 nan 0.000 0.487 60 K N 1.145 121.516 120.400 -0.049 0.000 2.270 60 K HA 0.467 4.786 4.320 -0.000 0.000 0.255 60 K C -1.307 175.341 176.600 0.081 0.000 0.936 60 K CA -0.779 55.467 56.287 -0.068 0.000 0.809 60 K CB 2.290 34.838 32.500 0.079 0.000 1.131 60 K HN 0.842 nan 8.250 nan 0.000 0.427 61 E N 0.318 120.526 120.200 0.014 0.000 2.393 61 E HA 0.608 4.958 4.350 -0.000 0.000 0.273 61 E C -1.324 175.284 176.600 0.014 0.000 0.918 61 E CA -0.998 55.422 56.400 0.032 0.000 0.773 61 E CB 2.002 31.933 29.700 0.385 0.000 1.275 61 E HN 0.509 nan 8.360 nan 0.000 0.451 62 S N 0.756 116.373 115.700 -0.137 0.000 2.570 62 S HA 0.614 5.084 4.470 -0.000 0.000 0.270 62 S C -1.755 172.745 174.600 -0.167 0.000 1.149 62 S CA -0.998 57.229 58.200 0.044 0.000 0.837 62 S CB 0.797 63.966 63.200 -0.052 0.000 1.124 62 S HN 0.654 nan 8.310 nan 0.000 0.465 63 W N 0.454 121.756 121.300 0.003 0.000 2.619 63 W HA 0.656 5.316 4.660 -0.000 0.000 0.327 63 W C 0.141 176.325 176.519 -0.558 0.000 1.027 63 W CA -0.436 56.708 57.345 -0.336 0.000 1.233 63 W CB 2.510 31.661 29.460 -0.515 0.000 1.370 63 W HN 1.126 nan 8.180 nan 0.000 0.453 64 G N 2.726 111.288 108.800 -0.396 0.000 2.470 64 G HA2 0.750 4.710 3.960 -0.000 0.000 0.320 64 G HA3 0.750 4.710 3.960 -0.000 0.000 0.320 64 G C -1.830 172.707 174.900 -0.606 0.000 1.245 64 G CA -0.595 44.226 45.100 -0.464 0.000 0.935 64 G HN 0.358 nan 8.290 nan 0.000 0.476 65 F N 2.204 122.100 119.950 -0.089 0.000 2.500 65 F HA 0.548 5.075 4.527 -0.000 0.000 0.349 65 F C 1.065 176.702 175.800 -0.272 0.000 1.127 65 F CA 0.130 58.028 58.000 -0.170 0.000 0.998 65 F CB 1.965 40.760 39.000 -0.342 0.000 1.237 65 F HN 1.032 nan 8.300 nan 0.000 0.439 66 G N 3.305 112.137 108.800 0.054 0.000 2.565 66 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.295 66 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.295 66 G C 0.820 175.692 174.900 -0.048 0.000 1.165 66 G CA 0.347 45.461 45.100 0.024 0.000 0.977 66 G HN 0.600 nan 8.290 nan 0.000 0.546 67 K N -0.042 120.321 120.400 -0.061 0.000 2.404 67 K HA 0.425 4.745 4.320 -0.000 0.000 0.194 67 K C 0.322 176.836 176.600 -0.143 0.000 1.023 67 K CA 0.187 56.429 56.287 -0.074 0.000 1.094 67 K CB 0.886 33.371 32.500 -0.025 0.000 0.841 67 K HN 0.251 nan 8.250 nan 0.000 0.523 68 V N 1.527 121.289 119.914 -0.253 0.000 2.472 68 V HA 0.286 4.406 4.120 -0.000 0.000 0.290 68 V C -0.456 175.388 176.094 -0.417 0.000 1.037 68 V CA -0.867 61.215 62.300 -0.363 0.000 0.908 68 V CB 1.893 33.427 31.823 -0.480 0.000 0.985 68 V HN -0.159 nan 8.190 nan 0.000 0.454 69 V N 5.785 125.429 119.914 -0.449 0.000 2.656 69 V HA 0.674 4.794 4.120 -0.000 0.000 0.307 69 V C -1.426 174.425 176.094 -0.406 0.000 1.051 69 V CA -0.456 61.644 62.300 -0.334 0.000 0.893 69 V CB 1.852 33.561 31.823 -0.190 0.000 0.999 69 V HN 0.678 nan 8.190 nan 0.000 0.426 70 F N 5.239 125.223 119.950 0.056 0.000 2.495 70 F HA 0.700 5.226 4.527 -0.000 0.000 0.327 70 F C 0.349 176.364 175.800 0.358 0.000 1.103 70 F CA -0.570 57.580 58.000 0.250 0.000 0.949 70 F CB 2.003 41.223 39.000 0.367 0.000 1.142 70 F HN 0.279 nan 8.300 nan 0.000 0.457 71 K N 2.908 123.529 120.400 0.369 0.000 2.395 71 K HA 0.755 5.075 4.320 -0.000 0.000 0.247 71 K C -0.896 175.624 176.600 -0.133 0.000 0.973 71 K CA -1.317 55.049 56.287 0.131 0.000 0.828 71 K CB 2.598 35.121 32.500 0.039 0.000 1.272 71 K HN 0.417 nan 8.250 nan 0.000 0.439 72 R N 1.461 121.789 120.500 -0.287 0.000 2.584 72 R HA 0.247 4.587 4.340 -0.000 0.000 0.276 72 R C -1.816 174.333 176.300 -0.251 0.000 1.046 72 R CA -0.772 55.095 56.100 -0.388 0.000 0.906 72 R CB 1.552 31.360 30.300 -0.820 0.000 1.215 72 R HN 0.688 nan 8.270 nan 0.000 0.449 73 Y N 3.217 123.343 120.300 -0.290 0.000 2.328 73 Y HA 0.544 5.094 4.550 -0.000 0.000 0.337 73 Y C -1.024 174.663 175.900 -0.355 0.000 0.966 73 Y CA -0.596 57.327 58.100 -0.295 0.000 1.136 73 Y CB 1.103 39.467 38.460 -0.161 0.000 1.170 73 Y HN 0.466 nan 8.280 nan 0.000 0.470 74 L N 6.663 127.366 121.223 -0.867 0.000 2.365 74 L HA 0.584 4.924 4.340 -0.000 0.000 0.273 74 L C -0.537 176.056 176.870 -0.461 0.000 1.000 74 L CA -1.367 53.126 54.840 -0.580 0.000 0.819 74 L CB 1.483 43.151 42.059 -0.651 0.000 1.284 74 L HN 0.531 nan 8.230 nan 0.000 0.418 75 R N 1.896 122.339 120.500 -0.096 0.000 2.537 75 R HA 0.267 4.607 4.340 -0.000 0.000 0.280 75 R C -1.097 175.298 176.300 0.157 0.000 1.058 75 R CA -0.168 55.961 56.100 0.047 0.000 1.057 75 R CB 0.272 30.621 30.300 0.081 0.000 0.973 75 R HN 0.461 nan 8.270 nan 0.000 0.438 76 Y N 1.834 122.164 120.300 0.050 0.000 2.401 76 Y HA 0.158 4.708 4.550 -0.000 0.000 0.330 76 Y C -0.754 175.209 175.900 0.106 0.000 1.071 76 Y CA -1.632 56.519 58.100 0.085 0.000 1.049 76 Y CB 1.498 40.026 38.460 0.113 0.000 1.239 76 Y HN 0.688 nan 8.280 nan 0.000 0.437 77 D N 3.576 123.726 120.400 -0.416 0.000 2.501 77 D HA 0.191 4.831 4.640 -0.000 0.000 0.224 77 D C 0.237 176.251 176.300 -0.477 0.000 1.202 77 D CA -0.055 53.752 54.000 -0.321 0.000 0.829 77 D CB 0.087 40.815 40.800 -0.121 0.000 1.023 77 D HN 0.730 nan 8.370 nan 0.000 0.499 78 R N -0.932 118.894 120.500 -1.122 0.000 3.954 78 R HA -0.140 4.200 4.340 -0.000 0.000 0.422 78 R C -0.015 176.136 176.300 -0.248 0.000 1.091 78 R CA 1.294 56.998 56.100 -0.659 0.000 1.168 78 R CB -2.951 27.224 30.300 -0.208 0.000 1.752 78 R HN 0.543 nan 8.270 nan 0.000 0.547 79 T N -3.425 111.001 114.554 -0.212 0.000 2.902 79 T HA 0.517 4.867 4.350 -0.000 0.000 0.280 79 T C 1.564 176.282 174.700 0.030 0.000 0.992 79 T CA -0.023 62.045 62.100 -0.053 0.000 1.015 79 T CB 1.656 70.502 68.868 -0.037 0.000 1.044 79 T HN 0.242 nan 8.240 nan 0.000 0.520 80 E N 0.482 120.708 120.200 0.043 0.000 2.110 80 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 80 E C 2.429 179.087 176.600 0.097 0.000 0.988 80 E CA 1.656 58.098 56.400 0.069 0.000 0.804 80 E CB -1.266 28.457 29.700 0.037 0.000 0.745 80 E HN 0.938 nan 8.360 nan 0.000 0.458 81 A N 0.447 123.310 122.820 0.071 0.000 1.877 81 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 81 A C 2.688 180.359 177.584 0.144 0.000 1.186 81 A CA 2.386 54.478 52.037 0.092 0.000 0.620 81 A CB -0.809 18.224 19.000 0.054 0.000 0.822 81 A HN 0.513 nan 8.150 nan 0.000 0.443 82 S N -0.860 114.915 115.700 0.125 0.000 2.368 82 S HA -0.143 4.326 4.470 -0.000 0.000 0.225 82 S C 1.940 176.719 174.600 0.299 0.000 1.030 82 S CA 1.525 59.836 58.200 0.184 0.000 0.999 82 S CB -0.472 62.790 63.200 0.102 0.000 0.844 82 S HN 0.487 nan 8.310 nan 0.000 0.459 83 L N 1.444 122.872 121.223 0.340 0.000 2.046 83 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 83 L C 2.163 179.095 176.870 0.103 0.000 1.077 83 L CA 2.700 57.697 54.840 0.263 0.000 0.747 83 L CB -1.187 41.008 42.059 0.227 0.000 0.896 83 L HN 0.547 nan 8.230 nan 0.000 0.432 84 H N -0.488 118.613 119.070 0.051 0.000 2.321 84 H HA -0.182 4.374 4.556 -0.000 0.000 0.300 84 H C 2.501 177.837 175.328 0.012 0.000 1.087 84 H CA 2.251 58.306 56.048 0.012 0.000 1.319 84 H CB -0.061 29.709 29.762 0.014 0.000 1.379 84 H HN 0.311 nan 8.280 nan 0.000 0.501 85 R N 0.239 120.752 120.500 0.023 0.000 2.080 85 R HA -0.131 4.209 4.340 -0.000 0.000 0.236 85 R C 2.366 178.639 176.300 -0.045 0.000 1.137 85 R CA 2.172 58.262 56.100 -0.016 0.000 0.943 85 R CB -0.446 29.904 30.300 0.084 0.000 0.846 85 R HN 0.422 nan 8.270 nan 0.000 0.431 86 V N -1.112 118.816 119.914 0.023 0.000 2.626 86 V HA -0.091 4.029 4.120 -0.000 0.000 0.252 86 V C 2.098 178.168 176.094 -0.040 0.000 1.067 86 V CA 1.348 63.683 62.300 0.058 0.000 1.081 86 V CB -0.573 31.373 31.823 0.205 0.000 0.686 86 V HN 0.253 nan 8.190 nan 0.000 0.468 87 L N 1.272 122.397 121.223 -0.164 0.000 2.456 87 L HA 0.105 4.445 4.340 -0.000 0.000 0.224 87 L C 2.378 179.049 176.870 -0.332 0.000 1.148 87 L CA 1.128 55.800 54.840 -0.279 0.000 0.825 87 L CB -0.719 41.180 42.059 -0.267 0.000 0.937 87 L HN 0.551 nan 8.230 nan 0.000 0.450 88 G N -1.200 107.449 108.800 -0.251 0.000 3.141 88 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.218 88 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.218 88 G C 1.547 176.404 174.900 -0.071 0.000 1.170 88 G CA 0.567 45.545 45.100 -0.203 0.000 0.769 88 G HN 0.440 nan 8.290 nan 0.000 0.546 89 S N -0.089 115.607 115.700 -0.006 0.000 2.447 89 S HA 0.036 4.505 4.470 -0.000 0.000 0.233 89 S C 0.781 175.654 174.600 0.456 0.000 1.006 89 S CA 0.311 58.657 58.200 0.242 0.000 0.957 89 S CB -0.400 63.025 63.200 0.374 0.000 0.773 89 S HN 0.728 nan 8.310 nan 0.000 0.507 90 W N -0.152 121.271 121.300 0.206 0.000 3.153 90 W HA 0.570 5.230 4.660 -0.000 0.000 0.316 90 W C -1.251 175.289 176.519 0.035 0.000 1.255 90 W CA -0.475 56.935 57.345 0.108 0.000 1.192 90 W CB 0.414 29.945 29.460 0.120 0.000 1.400 90 W HN 0.099 nan 8.180 nan 0.000 0.568 91 T N -2.559 112.188 114.554 0.322 0.000 2.864 91 T HA 0.524 4.874 4.350 -0.000 0.000 0.289 91 T C 0.906 175.776 174.700 0.283 0.000 1.082 91 T CA 0.044 62.243 62.100 0.165 0.000 1.009 91 T CB 1.610 70.495 68.868 0.028 0.000 1.234 91 T HN 0.795 nan 8.240 nan 0.000 0.526 92 G N 0.215 109.122 108.800 0.179 0.000 2.442 92 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 92 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 92 G C 0.945 175.853 174.900 0.013 0.000 1.141 92 G CA 0.851 46.021 45.100 0.116 0.000 0.763 92 G HN 0.770 nan 8.290 nan 0.000 0.554 93 D N 0.685 121.089 120.400 0.007 0.000 2.097 93 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 93 D C 3.012 179.289 176.300 -0.038 0.000 0.984 93 D CA 1.585 55.571 54.000 -0.023 0.000 0.826 93 D CB -0.412 40.370 40.800 -0.031 0.000 0.973 93 D HN 0.451 nan 8.370 nan 0.000 0.460 94 S N 0.017 115.699 115.700 -0.029 0.000 2.402 94 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 94 S C 2.201 176.695 174.600 -0.176 0.000 1.021 94 S CA 0.761 58.931 58.200 -0.050 0.000 0.974 94 S CB -0.569 62.628 63.200 -0.006 0.000 0.800 94 S HN 0.073 nan 8.310 nan 0.000 0.484 95 V N 2.897 122.646 119.914 -0.274 0.000 2.379 95 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 95 V C 2.757 178.540 176.094 -0.518 0.000 1.044 95 V CA 2.057 64.007 62.300 -0.583 0.000 1.036 95 V CB -1.262 30.018 31.823 -0.906 0.000 0.664 95 V HN 0.607 nan 8.190 nan 0.000 0.453 96 N N -0.345 118.173 118.700 -0.303 0.000 2.120 96 N HA -0.242 4.498 4.740 -0.000 0.000 0.188 96 N C 1.819 177.162 175.510 -0.278 0.000 1.024 96 N CA 1.709 54.617 53.050 -0.238 0.000 0.852 96 N CB -0.373 38.063 38.487 -0.085 0.000 1.003 96 N HN 0.545 nan 8.380 nan 0.000 0.424 97 Y N 0.530 120.644 120.300 -0.310 0.000 2.200 97 Y HA 0.021 4.571 4.550 -0.000 0.000 0.290 97 Y C 2.209 177.880 175.900 -0.383 0.000 1.137 97 Y CA 1.622 59.547 58.100 -0.292 0.000 1.163 97 Y CB -0.746 37.588 38.460 -0.211 0.000 0.988 97 Y HN 0.171 nan 8.280 nan 0.000 0.518 98 A N 0.207 122.734 122.820 -0.489 0.000 1.898 98 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 98 A C 2.410 179.557 177.584 -0.728 0.000 1.181 98 A CA 1.683 53.375 52.037 -0.575 0.000 0.620 98 A CB -1.411 17.286 19.000 -0.506 0.000 0.819 98 A HN 0.547 nan 8.150 nan 0.000 0.442 99 A N 0.452 122.561 122.820 -1.185 0.000 1.930 99 A HA -0.065 4.254 4.320 -0.000 0.000 0.217 99 A C 2.453 179.243 177.584 -1.322 0.000 1.175 99 A CA 2.145 53.300 52.037 -1.471 0.000 0.627 99 A CB -0.996 17.144 19.000 -1.433 0.000 0.815 99 A HN 1.002 nan 8.150 nan 0.000 0.443 100 S N -0.021 114.867 115.700 -1.355 0.000 2.419 100 S HA -0.226 4.244 4.470 -0.000 0.000 0.235 100 S C 1.866 175.897 174.600 -0.950 0.000 1.019 100 S CA 1.453 58.742 58.200 -1.520 0.000 0.982 100 S CB -0.408 62.407 63.200 -0.641 0.000 0.789 100 S HN 0.510 nan 8.310 nan 0.000 0.490 101 R N 1.138 121.146 120.500 -0.819 0.000 2.193 101 R HA 0.072 4.412 4.340 -0.000 0.000 0.229 101 R C 0.811 176.642 176.300 -0.782 0.000 1.110 101 R CA 1.309 56.934 56.100 -0.791 0.000 0.988 101 R CB -0.821 28.894 30.300 -0.974 0.000 0.871 101 R HN 0.581 nan 8.270 nan 0.000 0.458 102 F N -1.063 118.670 119.950 -0.361 0.000 2.695 102 F HA 0.321 4.848 4.527 -0.000 0.000 0.303 102 F C -0.071 175.773 175.800 0.073 0.000 1.091 102 F CA -0.816 57.121 58.000 -0.106 0.000 1.300 102 F CB 0.038 39.035 39.000 -0.005 0.000 1.071 102 F HN -0.234 nan 8.300 nan 0.000 0.578 103 F N 1.061 121.040 119.950 0.047 0.000 2.459 103 F HA 0.540 5.066 4.527 -0.000 0.000 0.346 103 F C 0.937 176.744 175.800 0.011 0.000 1.128 103 F CA -1.125 56.890 58.000 0.025 0.000 1.268 103 F CB 0.055 39.042 39.000 -0.021 0.000 1.161 103 F HN 0.015 nan 8.300 nan 0.000 0.583 104 G N 0.293 109.220 108.800 0.211 0.000 2.947 104 G HA2 0.462 4.422 3.960 -0.000 0.000 0.293 104 G HA3 0.462 4.422 3.960 -0.000 0.000 0.293 104 G C 0.398 175.331 174.900 0.054 0.000 1.243 104 G CA -0.075 45.089 45.100 0.107 0.000 0.802 104 G HN 0.581 nan 8.290 nan 0.000 0.560 105 F N 0.177 120.149 119.950 0.036 0.000 2.075 105 F HA 0.115 4.642 4.527 -0.000 0.000 0.297 105 F C 1.111 176.913 175.800 0.004 0.000 1.113 105 F CA 1.847 59.856 58.000 0.015 0.000 1.218 105 F CB -0.862 38.146 39.000 0.014 0.000 0.984 105 F HN 0.374 nan 8.300 nan 0.000 0.472 106 D N -0.739 119.670 120.400 0.015 0.000 2.348 106 D HA 0.299 4.939 4.640 -0.000 0.000 0.249 106 D C -0.361 175.940 176.300 0.001 0.000 1.110 106 D CA -0.227 53.778 54.000 0.007 0.000 0.967 106 D CB 1.057 41.868 40.800 0.018 0.000 1.139 106 D HN 0.580 nan 8.370 nan 0.000 0.466 107 Q N 0.665 120.457 119.800 -0.014 0.000 2.340 107 Q HA 0.385 4.725 4.340 -0.000 0.000 0.249 107 Q C -0.384 175.630 176.000 0.023 0.000 0.957 107 Q CA -0.383 55.402 55.803 -0.030 0.000 0.882 107 Q CB 0.769 29.485 28.738 -0.037 0.000 1.235 107 Q HN 0.493 nan 8.270 nan 0.000 0.439 108 I N -0.916 119.687 120.570 0.054 0.000 2.797 108 I HA 0.721 4.890 4.170 -0.000 0.000 0.307 108 I C 0.128 176.315 176.117 0.116 0.000 1.033 108 I CA -1.272 60.095 61.300 0.111 0.000 1.071 108 I CB 1.767 39.885 38.000 0.197 0.000 1.255 108 I HN 0.597 nan 8.210 nan 0.000 0.445 109 G N 2.898 111.760 108.800 0.103 0.000 2.370 109 G HA2 0.489 4.449 3.960 -0.000 0.000 0.272 109 G HA3 0.489 4.449 3.960 -0.000 0.000 0.272 109 G C -0.778 174.208 174.900 0.143 0.000 1.208 109 G CA -0.256 44.902 45.100 0.097 0.000 0.856 109 G HN 0.759 nan 8.290 nan 0.000 0.500 110 C N 1.014 120.419 119.300 0.174 0.000 2.507 110 C HA 0.886 5.345 4.460 -0.000 0.000 0.319 110 C C 0.170 175.258 174.990 0.164 0.000 1.208 110 C CA -0.445 58.725 59.018 0.254 0.000 1.619 110 C CB 1.501 29.489 27.740 0.414 0.000 2.230 110 C HN 0.803 nan 8.230 nan 0.000 0.492 111 T N 1.764 116.376 114.554 0.096 0.000 2.993 111 T HA 0.444 4.794 4.350 -0.000 0.000 0.312 111 T C -1.673 172.877 174.700 -0.250 0.000 1.115 111 T CA -0.376 61.700 62.100 -0.039 0.000 1.027 111 T CB 1.268 70.082 68.868 -0.090 0.000 1.116 111 T HN 0.567 nan 8.240 nan 0.000 0.464 112 Y N 1.533 121.479 120.300 -0.591 0.000 2.376 112 Y HA 0.704 5.254 4.550 -0.000 0.000 0.340 112 Y C -0.763 174.818 175.900 -0.531 0.000 0.965 112 Y CA -0.539 56.921 58.100 -1.066 0.000 1.078 112 Y CB 1.574 39.052 38.460 -1.637 0.000 1.193 112 Y HN 0.636 nan 8.280 nan 0.000 0.452 113 S N 6.858 121.826 115.700 -1.221 0.000 2.548 113 S HA 0.679 5.149 4.470 -0.000 0.000 0.286 113 S C -1.613 172.462 174.600 -0.875 0.000 1.098 113 S CA -0.758 56.969 58.200 -0.788 0.000 0.930 113 S CB 1.623 64.579 63.200 -0.406 0.000 1.070 113 S HN 0.713 nan 8.310 nan 0.000 0.480 114 I N 2.278 122.572 120.570 -0.460 0.000 2.607 114 I HA 0.572 4.742 4.170 -0.000 0.000 0.290 114 I C -1.150 174.949 176.117 -0.030 0.000 1.129 114 I CA -0.648 60.538 61.300 -0.190 0.000 1.042 114 I CB 1.500 39.459 38.000 -0.069 0.000 1.242 114 I HN 0.651 nan 8.210 nan 0.000 0.421 115 R N 6.742 127.289 120.500 0.078 0.000 2.534 115 R HA 0.629 4.969 4.340 -0.000 0.000 0.301 115 R C -2.287 174.190 176.300 0.296 0.000 0.961 115 R CA -0.435 55.744 56.100 0.131 0.000 0.871 115 R CB 1.614 31.971 30.300 0.094 0.000 1.170 115 R HN 0.558 nan 8.270 nan 0.000 0.446 116 F N 3.963 123.948 119.950 0.059 0.000 2.651 116 F HA 0.356 4.882 4.527 -0.000 0.000 0.329 116 F C -0.646 175.201 175.800 0.079 0.000 1.186 116 F CA -0.770 57.283 58.000 0.088 0.000 1.046 116 F CB 1.230 40.248 39.000 0.030 0.000 1.296 116 F HN 0.774 nan 8.300 nan 0.000 0.497 117 R N 4.008 124.303 120.500 -0.341 0.000 3.336 117 R HA -0.146 4.194 4.340 -0.000 0.000 0.260 117 R C 1.011 177.242 176.300 -0.114 0.000 1.032 117 R CA 0.978 56.878 56.100 -0.333 0.000 0.693 117 R CB -1.793 28.162 30.300 -0.575 0.000 1.134 117 R HN 1.737 nan 8.270 nan 0.000 0.433 118 G N -1.831 106.954 108.800 -0.024 0.000 2.212 118 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.266 118 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.266 118 G C 0.238 175.145 174.900 0.011 0.000 0.978 118 G CA 0.212 45.314 45.100 0.003 0.000 0.632 118 G HN 0.337 nan 8.290 nan 0.000 0.537 119 V N 0.518 120.443 119.914 0.018 0.000 2.581 119 V HA 0.803 4.923 4.120 -0.000 0.000 0.303 119 V C 0.295 176.416 176.094 0.044 0.000 1.041 119 V CA 0.064 62.381 62.300 0.028 0.000 0.907 119 V CB 1.844 33.685 31.823 0.030 0.000 0.994 119 V HN 0.679 nan 8.190 nan 0.000 0.442 120 S N 4.635 120.348 115.700 0.023 0.000 2.521 120 S HA 0.789 5.259 4.470 -0.000 0.000 0.295 120 S C -1.105 173.490 174.600 -0.008 0.000 1.098 120 S CA -0.556 57.648 58.200 0.006 0.000 0.999 120 S CB 1.028 64.221 63.200 -0.012 0.000 1.034 120 S HN 0.548 nan 8.310 nan 0.000 0.483 121 I N 3.301 123.856 120.570 -0.025 0.000 2.498 121 I HA 0.394 4.563 4.170 -0.000 0.000 0.290 121 I C -0.603 175.472 176.117 -0.071 0.000 1.032 121 I CA -0.491 60.797 61.300 -0.021 0.000 1.073 121 I CB 2.563 40.574 38.000 0.018 0.000 1.251 121 I HN 0.535 nan 8.210 nan 0.000 0.426 122 T N 5.204 119.723 114.554 -0.059 0.000 2.841 122 T HA 0.470 4.820 4.350 -0.000 0.000 0.285 122 T C -0.539 174.139 174.700 -0.036 0.000 0.991 122 T CA -0.460 61.583 62.100 -0.096 0.000 0.966 122 T CB 2.078 70.887 68.868 -0.098 0.000 0.962 122 T HN 0.155 nan 8.240 nan 0.000 0.438 123 V N 3.342 123.242 119.914 -0.023 0.000 2.384 123 V HA 0.666 4.786 4.120 -0.000 0.000 0.287 123 V C -0.121 175.983 176.094 0.016 0.000 1.020 123 V CA -0.521 61.796 62.300 0.029 0.000 0.850 123 V CB 1.454 33.327 31.823 0.083 0.000 0.987 123 V HN 0.988 nan 8.190 nan 0.000 0.436 124 S N 2.349 118.069 115.700 0.032 0.000 2.599 124 S HA 1.005 5.475 4.470 -0.000 0.000 0.287 124 S C 0.094 174.735 174.600 0.068 0.000 1.105 124 S CA -0.274 57.952 58.200 0.044 0.000 0.899 124 S CB 2.263 65.471 63.200 0.014 0.000 1.100 124 S HN 1.289 nan 8.310 nan 0.000 0.482 125 G N -0.326 108.524 108.800 0.084 0.000 2.322 125 G HA2 0.524 4.483 3.960 -0.000 0.000 0.295 125 G HA3 0.524 4.483 3.960 -0.000 0.000 0.295 125 G C -0.608 174.347 174.900 0.091 0.000 1.369 125 G CA -0.255 44.894 45.100 0.082 0.000 0.821 125 G HN 0.902 nan 8.290 nan 0.000 0.536 126 G N -0.758 108.083 108.800 0.069 0.000 2.539 126 G HA2 0.512 4.472 3.960 -0.000 0.000 0.258 126 G HA3 0.512 4.472 3.960 -0.000 0.000 0.258 126 G C 1.427 176.360 174.900 0.054 0.000 1.202 126 G CA 1.008 46.140 45.100 0.054 0.000 0.851 126 G HN 1.701 nan 8.290 nan 0.000 0.556 127 S N 0.741 116.454 115.700 0.022 0.000 2.440 127 S HA -0.179 4.291 4.470 -0.000 0.000 0.238 127 S C 1.982 176.483 174.600 -0.165 0.000 1.010 127 S CA 0.993 59.161 58.200 -0.053 0.000 0.972 127 S CB -0.176 62.876 63.200 -0.246 0.000 0.774 127 S HN 0.625 nan 8.310 nan 0.000 0.501 128 R N 1.185 121.607 120.500 -0.131 0.000 2.235 128 R HA 0.007 4.347 4.340 -0.000 0.000 0.213 128 R C 1.856 178.141 176.300 -0.025 0.000 1.059 128 R CA 1.445 57.478 56.100 -0.111 0.000 0.997 128 R CB -0.412 29.841 30.300 -0.078 0.000 0.884 128 R HN 0.762 nan 8.270 nan 0.000 0.462 129 T N -2.280 112.293 114.554 0.032 0.000 3.134 129 T HA 0.092 4.442 4.350 -0.000 0.000 0.260 129 T C 1.465 176.235 174.700 0.116 0.000 1.027 129 T CA -0.316 61.848 62.100 0.107 0.000 0.913 129 T CB 0.162 69.116 68.868 0.143 0.000 1.046 129 T HN -0.014 nan 8.240 nan 0.000 0.553 130 L N 2.048 123.323 121.223 0.087 0.000 2.051 130 L HA -0.123 4.217 4.340 -0.000 0.000 0.214 130 L C 2.978 179.904 176.870 0.092 0.000 1.076 130 L CA 2.824 57.739 54.840 0.124 0.000 0.758 130 L CB -1.304 40.831 42.059 0.126 0.000 0.890 130 L HN 0.518 nan 8.230 nan 0.000 0.433 131 Q N -1.487 118.318 119.800 0.007 0.000 2.030 131 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 131 Q C 2.259 178.250 176.000 -0.013 0.000 0.986 131 Q CA 2.147 57.919 55.803 -0.052 0.000 0.843 131 Q CB -1.373 27.256 28.738 -0.183 0.000 0.904 131 Q HN 0.749 nan 8.270 nan 0.000 0.420 132 H N -0.537 118.580 119.070 0.078 0.000 2.389 132 H HA -0.008 4.548 4.556 -0.000 0.000 0.299 132 H C 2.242 177.636 175.328 0.109 0.000 1.081 132 H CA 1.487 57.582 56.048 0.080 0.000 1.345 132 H CB -0.264 29.534 29.762 0.061 0.000 1.393 132 H HN 0.380 nan 8.280 nan 0.000 0.520 133 L N 0.421 121.796 121.223 0.253 0.000 2.012 133 L HA -0.175 4.164 4.340 -0.000 0.000 0.210 133 L C 2.616 179.652 176.870 0.276 0.000 1.073 133 L CA 1.313 56.299 54.840 0.244 0.000 0.748 133 L CB -0.754 41.469 42.059 0.273 0.000 0.891 133 L HN 0.243 nan 8.230 nan 0.000 0.431 134 C N -0.825 118.647 119.300 0.288 0.000 2.425 134 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 134 C C 1.531 176.709 174.990 0.313 0.000 1.280 134 C CA -0.280 58.946 59.018 0.346 0.000 1.744 134 C CB -0.949 26.949 27.740 0.264 0.000 1.989 134 C HN 0.496 nan 8.230 nan 0.000 0.491 138 I N 1.391 122.115 120.570 0.256 0.000 2.394 138 I HA -0.058 4.111 4.170 -0.000 0.000 0.251 138 I C 2.163 178.278 176.117 -0.003 0.000 1.136 138 I CA 1.798 63.124 61.300 0.045 0.000 1.425 138 I CB -0.306 37.647 38.000 -0.078 0.000 1.079 138 I HN 0.375 nan 8.210 nan 0.000 0.425 139 R N -0.538 119.987 120.500 0.041 0.000 2.073 139 R HA -0.058 4.282 4.340 -0.000 0.000 0.229 139 R C 2.335 178.649 176.300 0.025 0.000 1.120 139 R CA 1.521 57.635 56.100 0.022 0.000 0.967 139 R CB -0.423 29.900 30.300 0.039 0.000 0.862 139 R HN 0.313 nan 8.270 nan 0.000 0.436 140 S N 1.014 116.750 115.700 0.059 0.000 2.383 140 S HA -0.150 4.320 4.470 -0.000 0.000 0.227 140 S C 1.769 176.398 174.600 0.047 0.000 1.026 140 S CA 1.150 59.391 58.200 0.068 0.000 0.981 140 S CB -0.072 63.198 63.200 0.116 0.000 0.818 140 S HN 0.295 nan 8.310 nan 0.000 0.472 141 K N 1.274 121.711 120.400 0.061 0.000 2.026 141 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 141 K C 2.251 178.753 176.600 -0.163 0.000 1.048 141 K CA 1.442 57.715 56.287 -0.024 0.000 0.929 141 K CB -0.163 32.347 32.500 0.017 0.000 0.713 141 K HN 0.386 nan 8.250 nan 0.000 0.439 142 Q N 0.390 120.115 119.800 -0.125 0.000 2.084 142 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 142 Q C 0.583 176.529 176.000 -0.089 0.000 0.978 142 Q CA 0.898 56.623 55.803 -0.130 0.000 0.844 142 Q CB -0.064 28.622 28.738 -0.086 0.000 0.898 142 Q HN 0.274 nan 8.270 nan 0.000 0.426 148 A N 0.000 122.868 122.820 0.080 0.000 2.254 148 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 148 A CA 0.000 52.075 52.037 0.063 0.000 0.836 148 A CB 0.000 19.026 19.000 0.044 0.000 0.831 148 A HN 0.000 nan 8.150 nan 0.000 0.486