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 2rk9_1_B DATA FIRST_RESID 4 DATA SEQUENCE TLRVVPELYC FDINVSQSFF VDVLGFEVKY ERPDEEFVYL TLDGVDVXLE DATA SEQUENCE GXXXXXXXXX XXXLEFPLGS GVNFQWDVID IEPLYQRVNE SAADSIYLAL DATA SEQUENCE ESKSYQXXXX IATQKQFXVQ TPDGYLFRFC QDI 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.701 174.700 0.002 0.000 1.109 4 T CA 0.000 62.105 62.100 0.008 0.000 1.349 4 T CB 0.000 68.879 68.868 0.017 0.000 0.612 5 L N 3.001 124.221 121.223 -0.006 0.000 2.426 5 L HA 0.530 4.871 4.340 0.001 0.000 0.271 5 L C 0.411 177.225 176.870 -0.093 0.000 1.169 5 L CA 0.023 54.846 54.840 -0.028 0.000 0.836 5 L CB 0.301 42.353 42.059 -0.013 0.000 1.112 5 L HN 0.085 nan 8.230 nan 0.000 0.465 6 R N 1.817 122.234 120.500 -0.139 0.000 2.752 6 R HA 0.557 4.898 4.340 0.001 0.000 0.271 6 R C -1.541 174.572 176.300 -0.312 0.000 1.026 6 R CA -0.790 55.189 56.100 -0.201 0.000 0.901 6 R CB 2.145 32.396 30.300 -0.083 0.000 1.243 6 R HN 0.327 nan 8.270 nan 0.000 0.463 7 V N 1.439 121.143 119.914 -0.350 0.000 2.448 7 V HA 0.517 4.638 4.120 0.001 0.000 0.295 7 V C -1.045 175.004 176.094 -0.075 0.000 1.025 7 V CA -0.538 61.589 62.300 -0.289 0.000 0.859 7 V CB 1.716 33.280 31.823 -0.431 0.000 0.988 7 V HN 0.426 nan 8.190 nan 0.000 0.431 8 V N 9.085 129.002 119.914 0.006 0.000 2.350 8 V HA 0.446 4.567 4.120 0.001 0.000 0.285 8 V C -2.391 173.699 176.094 -0.008 0.000 1.014 8 V CA -1.814 60.487 62.300 0.001 0.000 0.831 8 V CB 1.628 33.469 31.823 0.030 0.000 1.000 8 V HN 0.812 nan 8.190 nan 0.000 0.433 9 P HA 0.241 nan 4.420 nan 0.000 0.276 9 P C -0.595 176.582 177.300 -0.206 0.000 1.230 9 P CA -0.102 62.914 63.100 -0.141 0.000 0.776 9 P CB 0.760 32.394 31.700 -0.109 0.000 0.888 10 E N 3.310 123.363 120.200 -0.245 0.000 2.145 10 E HA 0.394 4.744 4.350 0.001 0.000 0.270 10 E C -1.261 175.198 176.600 -0.236 0.000 0.906 10 E CA -0.569 55.714 56.400 -0.195 0.000 0.761 10 E CB 0.480 30.129 29.700 -0.084 0.000 1.116 10 E HN 0.340 nan 8.360 nan 0.000 0.408 11 L N 4.664 125.740 121.223 -0.245 0.000 2.322 11 L HA 0.393 4.734 4.340 0.001 0.000 0.281 11 L C -0.471 176.282 176.870 -0.195 0.000 1.014 11 L CA -1.293 53.411 54.840 -0.226 0.000 0.815 11 L CB 0.913 42.820 42.059 -0.253 0.000 1.247 11 L HN 0.605 nan 8.230 nan 0.000 0.421 12 Y N 2.722 122.873 120.300 -0.250 0.000 2.346 12 Y HA 0.324 4.875 4.550 0.001 0.000 0.330 12 Y C -0.361 175.344 175.900 -0.325 0.000 1.178 12 Y CA -0.472 57.473 58.100 -0.259 0.000 1.331 12 Y CB 0.899 39.195 38.460 -0.272 0.000 1.253 12 Y HN 0.576 nan 8.280 nan 0.000 0.529 13 C N 7.431 125.969 119.300 -1.270 0.000 2.441 13 C HA 0.283 4.744 4.460 0.001 0.000 0.318 13 C C 1.036 175.396 174.990 -1.051 0.000 1.222 13 C CA -0.996 57.473 59.018 -0.915 0.000 1.474 13 C CB 0.257 27.706 27.740 -0.484 0.000 2.125 13 C HN 1.008 nan 8.230 nan 0.000 0.479 14 F N 0.684 120.373 119.950 -0.435 0.000 2.102 14 F HA -0.050 4.478 4.527 0.001 0.000 0.298 14 F C 1.473 177.168 175.800 -0.175 0.000 1.105 14 F CA 1.597 59.472 58.000 -0.207 0.000 1.239 14 F CB 0.077 39.034 39.000 -0.071 0.000 0.991 14 F HN 0.526 nan 8.300 nan 0.000 0.474 15 D N -0.318 120.092 120.400 0.017 0.000 2.421 15 D HA 0.115 4.756 4.640 0.001 0.000 0.254 15 D C 0.912 177.166 176.300 -0.076 0.000 1.238 15 D CA -0.274 53.715 54.000 -0.018 0.000 0.919 15 D CB 1.069 41.879 40.800 0.017 0.000 1.152 15 D HN 0.040 nan 8.370 nan 0.000 0.552 16 I N 4.523 125.026 120.570 -0.112 0.000 2.335 16 I HA -0.205 3.966 4.170 0.001 0.000 0.251 16 I C 1.487 177.554 176.117 -0.084 0.000 1.129 16 I CA 1.671 62.892 61.300 -0.131 0.000 1.402 16 I CB -0.254 37.671 38.000 -0.126 0.000 1.069 16 I HN 0.422 nan 8.210 nan 0.000 0.424 17 N N -0.838 117.835 118.700 -0.046 0.000 2.142 17 N HA -0.138 4.603 4.740 0.001 0.000 0.186 17 N C 1.857 177.367 175.510 0.000 0.000 1.023 17 N CA 1.329 54.366 53.050 -0.022 0.000 0.852 17 N CB -0.001 38.481 38.487 -0.010 0.000 0.998 17 N HN 0.214 nan 8.380 nan 0.000 0.424 18 V N 0.488 120.405 119.914 0.004 0.000 2.307 18 V HA -0.194 3.926 4.120 0.001 0.000 0.245 18 V C 2.110 178.246 176.094 0.070 0.000 1.045 18 V CA 1.585 63.905 62.300 0.032 0.000 1.024 18 V CB -0.442 31.391 31.823 0.017 0.000 0.651 18 V HN 0.272 nan 8.190 nan 0.000 0.449 19 S N -0.841 114.877 115.700 0.030 0.000 2.368 19 S HA -0.267 4.204 4.470 0.001 0.000 0.224 19 S C 1.973 176.668 174.600 0.157 0.000 1.029 19 S CA 1.690 59.942 58.200 0.085 0.000 0.988 19 S CB -0.310 62.856 63.200 -0.056 0.000 0.838 19 S HN 0.678 nan 8.310 nan 0.000 0.462 20 Q N 1.140 120.948 119.800 0.014 0.000 2.084 20 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 20 Q C 2.002 178.053 176.000 0.086 0.000 0.978 20 Q CA 1.617 57.415 55.803 -0.008 0.000 0.844 20 Q CB -0.173 28.527 28.738 -0.064 0.000 0.898 20 Q HN 0.447 nan 8.270 nan 0.000 0.426 21 S N 0.247 115.998 115.700 0.086 0.000 2.382 21 S HA -0.137 4.334 4.470 0.001 0.000 0.228 21 S C 1.379 176.041 174.600 0.104 0.000 1.027 21 S CA 1.084 59.331 58.200 0.078 0.000 0.991 21 S CB -0.408 62.830 63.200 0.064 0.000 0.823 21 S HN 0.455 nan 8.310 nan 0.000 0.469 22 F N 1.492 121.456 119.950 0.024 0.000 2.075 22 F HA -0.063 4.464 4.527 0.001 0.000 0.297 22 F C 1.727 177.475 175.800 -0.088 0.000 1.113 22 F CA 1.257 59.237 58.000 -0.033 0.000 1.218 22 F CB -0.421 38.551 39.000 -0.047 0.000 0.984 22 F HN 0.111 nan 8.300 nan 0.000 0.472 23 F N -0.233 119.677 119.950 -0.066 0.000 2.134 23 F HA -0.183 4.345 4.527 0.001 0.000 0.299 23 F C 2.323 178.046 175.800 -0.128 0.000 1.097 23 F CA 1.584 59.415 58.000 -0.282 0.000 1.264 23 F CB -1.088 37.625 39.000 -0.477 0.000 1.001 23 F HN -0.192 nan 8.300 nan 0.000 0.479 24 V N -0.192 119.790 119.914 0.113 0.000 2.255 24 V HA -0.225 3.896 4.120 0.001 0.000 0.243 24 V C 1.986 178.086 176.094 0.010 0.000 1.038 24 V CA 2.017 64.373 62.300 0.093 0.000 1.008 24 V CB -0.518 31.344 31.823 0.065 0.000 0.645 24 V HN 0.194 nan 8.190 nan 0.000 0.449 25 D N 0.158 120.534 120.400 -0.040 0.000 2.084 25 D HA -0.107 4.534 4.640 0.001 0.000 0.196 25 D C 2.149 178.357 176.300 -0.153 0.000 0.985 25 D CA 1.376 55.332 54.000 -0.075 0.000 0.826 25 D CB -0.382 40.384 40.800 -0.056 0.000 0.978 25 D HN 0.310 nan 8.370 nan 0.000 0.456 26 V N 0.874 120.599 119.914 -0.315 0.000 2.407 26 V HA -0.098 4.022 4.120 0.001 0.000 0.245 26 V C 2.410 178.279 176.094 -0.376 0.000 1.041 26 V CA 1.045 63.074 62.300 -0.452 0.000 1.040 26 V CB -0.260 30.988 31.823 -0.958 0.000 0.671 26 V HN 0.146 nan 8.190 nan 0.000 0.455 27 L N -0.026 120.979 121.223 -0.364 0.000 2.554 27 L HA 0.370 4.710 4.340 0.001 0.000 0.225 27 L C 1.705 178.630 176.870 0.090 0.000 1.104 27 L CA 0.841 55.614 54.840 -0.112 0.000 0.866 27 L CB -0.221 41.786 42.059 -0.086 0.000 1.047 27 L HN 0.553 nan 8.230 nan 0.000 0.468 28 G N 0.157 109.002 108.800 0.074 0.000 2.136 28 G HA2 -0.286 3.675 3.960 0.001 0.000 0.242 28 G HA3 -0.286 3.675 3.960 0.001 0.000 0.242 28 G C 0.097 175.070 174.900 0.121 0.000 0.989 28 G CA -0.336 44.802 45.100 0.063 0.000 0.682 28 G HN 0.093 nan 8.290 nan 0.000 0.522 29 F N 0.989 120.934 119.950 -0.009 0.000 2.440 29 F HA 0.504 5.032 4.527 0.001 0.000 0.323 29 F C 1.191 176.998 175.800 0.011 0.000 1.192 29 F CA -0.177 57.840 58.000 0.028 0.000 1.252 29 F CB 0.557 39.624 39.000 0.111 0.000 1.214 29 F HN 0.190 nan 8.300 nan 0.000 0.578 30 E N 0.219 120.520 120.200 0.167 0.000 2.199 30 E HA 0.428 4.779 4.350 0.001 0.000 0.269 30 E C -1.353 175.303 176.600 0.094 0.000 0.899 30 E CA -0.958 55.499 56.400 0.095 0.000 0.772 30 E CB 2.307 32.035 29.700 0.046 0.000 1.155 30 E HN 0.162 nan 8.360 nan 0.000 0.408 31 V N 3.759 123.709 119.914 0.060 0.000 2.470 31 V HA -0.003 4.118 4.120 0.001 0.000 0.276 31 V C 1.342 177.474 176.094 0.063 0.000 1.040 31 V CA 0.304 62.620 62.300 0.026 0.000 1.008 31 V CB 0.922 32.746 31.823 0.002 0.000 0.990 31 V HN 0.741 nan 8.190 nan 0.000 0.477 32 K N 4.781 125.237 120.400 0.092 0.000 2.128 32 K HA 0.081 4.401 4.320 0.001 0.000 0.202 32 K C 0.115 176.870 176.600 0.258 0.000 1.050 32 K CA 0.741 57.137 56.287 0.182 0.000 0.966 32 K CB 0.365 33.039 32.500 0.289 0.000 0.759 32 K HN 0.792 nan 8.250 nan 0.000 0.454 33 Y N -2.008 118.338 120.300 0.077 0.000 2.741 33 Y HA 0.451 5.001 4.550 0.001 0.000 0.339 33 Y C -1.707 174.242 175.900 0.082 0.000 1.226 33 Y CA -1.350 56.782 58.100 0.053 0.000 1.072 33 Y CB 0.935 39.403 38.460 0.014 0.000 1.331 33 Y HN -0.060 nan 8.280 nan 0.000 0.453 34 E N 0.568 120.913 120.200 0.242 0.000 2.459 34 E HA 0.652 5.003 4.350 0.001 0.000 0.275 34 E C -1.543 175.239 176.600 0.303 0.000 0.987 34 E CA -1.528 54.978 56.400 0.177 0.000 0.828 34 E CB 2.603 32.344 29.700 0.069 0.000 1.428 34 E HN 0.589 nan 8.360 nan 0.000 0.457 35 R N 0.727 121.404 120.500 0.296 0.000 2.818 35 R HA 0.206 4.546 4.340 0.001 0.000 0.258 35 R C -2.355 174.038 176.300 0.156 0.000 1.797 35 R CA -1.354 54.877 56.100 0.219 0.000 1.532 35 R CB 1.119 31.546 30.300 0.212 0.000 1.413 35 R HN 0.281 nan 8.270 nan 0.000 0.622 36 P HA -0.254 nan 4.420 nan 0.000 0.217 36 P C 0.742 178.076 177.300 0.058 0.000 1.162 36 P CA 1.660 64.799 63.100 0.064 0.000 0.901 36 P CB 0.187 31.916 31.700 0.047 0.000 0.793 37 D N -0.988 119.444 120.400 0.053 0.000 2.403 37 D HA -0.154 4.486 4.640 0.001 0.000 0.227 37 D C 1.184 177.514 176.300 0.050 0.000 0.995 37 D CA 0.992 55.018 54.000 0.044 0.000 0.928 37 D CB -0.923 39.898 40.800 0.035 0.000 0.887 37 D HN 0.319 nan 8.370 nan 0.000 0.529 38 E N -0.340 119.903 120.200 0.072 0.000 2.562 38 E HA 0.074 4.424 4.350 0.001 0.000 0.214 38 E C -0.358 176.306 176.600 0.108 0.000 0.979 38 E CA -0.189 56.261 56.400 0.082 0.000 1.002 38 E CB 0.285 30.032 29.700 0.078 0.000 1.048 38 E HN 0.192 nan 8.360 nan 0.000 0.488 39 E N 0.029 120.282 120.200 0.088 0.000 2.476 39 E HA -0.244 4.106 4.350 0.001 0.000 0.251 39 E C -0.772 175.874 176.600 0.076 0.000 1.130 39 E CA 0.260 56.691 56.400 0.051 0.000 0.736 39 E CB -1.342 28.371 29.700 0.020 0.000 1.298 39 E HN 0.197 nan 8.360 nan 0.000 0.400 40 F N 0.339 120.263 119.950 -0.043 0.000 2.443 40 F HA 0.514 5.042 4.527 0.001 0.000 0.335 40 F C -0.369 175.381 175.800 -0.083 0.000 1.104 40 F CA -0.726 57.237 58.000 -0.060 0.000 1.013 40 F CB 1.223 40.212 39.000 -0.019 0.000 1.136 40 F HN -0.217 nan 8.300 nan 0.000 0.470 41 V N 6.489 125.844 119.914 -0.931 0.000 2.686 41 V HA 0.276 4.397 4.120 0.001 0.000 0.306 41 V C -1.618 173.861 176.094 -1.025 0.000 1.065 41 V CA -1.026 60.830 62.300 -0.740 0.000 0.894 41 V CB 1.665 33.224 31.823 -0.441 0.000 1.004 41 V HN 0.705 nan 8.190 nan 0.000 0.424 42 Y N 5.074 124.820 120.300 -0.924 0.000 2.334 42 Y HA 0.778 5.329 4.550 0.001 0.000 0.336 42 Y C -0.811 174.820 175.900 -0.449 0.000 0.960 42 Y CA -0.453 57.167 58.100 -0.800 0.000 1.164 42 Y CB 1.239 38.994 38.460 -1.175 0.000 1.155 42 Y HN 0.576 nan 8.280 nan 0.000 0.478 43 L N 3.906 124.860 121.223 -0.449 0.000 2.286 43 L HA 0.797 5.138 4.340 0.001 0.000 0.265 43 L C -0.122 176.744 176.870 -0.007 0.000 1.012 43 L CA -0.762 54.012 54.840 -0.110 0.000 0.818 43 L CB 2.224 44.260 42.059 -0.038 0.000 1.337 43 L HN 0.550 nan 8.230 nan 0.000 0.438 44 T N 0.531 115.169 114.554 0.141 0.000 2.889 44 T HA 0.659 5.010 4.350 0.001 0.000 0.315 44 T C -2.117 172.466 174.700 -0.195 0.000 1.291 44 T CA -0.348 61.772 62.100 0.033 0.000 1.028 44 T CB 1.139 70.044 68.868 0.062 0.000 1.235 44 T HN 0.476 nan 8.240 nan 0.000 0.491 45 L N 4.245 125.208 121.223 -0.433 0.000 2.442 45 L HA 0.502 4.843 4.340 0.001 0.000 0.261 45 L C -0.405 176.278 176.870 -0.311 0.000 1.000 45 L CA 0.169 54.624 54.840 -0.642 0.000 0.882 45 L CB 0.718 42.009 42.059 -1.279 0.000 1.207 45 L HN 0.818 nan 8.230 nan 0.000 0.443 46 D N 4.284 124.569 120.400 -0.191 0.000 2.708 46 D HA -0.211 4.430 4.640 0.001 0.000 0.236 46 D C 1.079 177.333 176.300 -0.078 0.000 1.146 46 D CA 1.489 55.421 54.000 -0.113 0.000 0.662 46 D CB -0.979 39.755 40.800 -0.112 0.000 1.059 46 D HN 1.161 nan 8.370 nan 0.000 0.428 47 G N -2.373 106.393 108.800 -0.057 0.000 2.213 47 G HA2 -0.291 3.670 3.960 0.001 0.000 0.236 47 G HA3 -0.291 3.670 3.960 0.001 0.000 0.236 47 G C 0.313 175.205 174.900 -0.013 0.000 0.991 47 G CA 0.070 45.158 45.100 -0.019 0.000 0.629 47 G HN 0.586 nan 8.290 nan 0.000 0.517 48 V N 2.600 122.485 119.914 -0.048 0.000 2.364 48 V HA 0.521 4.642 4.120 0.001 0.000 0.272 48 V C -0.381 175.707 176.094 -0.010 0.000 1.036 48 V CA -0.839 61.443 62.300 -0.028 0.000 0.880 48 V CB 1.475 33.273 31.823 -0.042 0.000 0.991 48 V HN 0.263 nan 8.190 nan 0.000 0.460 49 D N 3.126 123.530 120.400 0.006 0.000 2.229 49 D HA 0.726 5.367 4.640 0.001 0.000 0.249 49 D C -0.170 176.043 176.300 -0.145 0.000 1.027 49 D CA -0.141 53.818 54.000 -0.069 0.000 0.923 49 D CB 2.647 43.424 40.800 -0.039 0.000 1.174 49 D HN 0.387 nan 8.370 nan 0.000 0.443 53 E N 0.911 120.965 120.200 -0.244 0.000 2.260 53 E HA 0.632 4.983 4.350 0.001 0.000 0.266 53 E C -0.262 176.228 176.600 -0.183 0.000 0.887 53 E CA -0.322 56.026 56.400 -0.087 0.000 0.777 53 E CB 2.082 31.831 29.700 0.081 0.000 1.205 53 E HN 0.684 nan 8.360 nan 0.000 0.414 68 E N 2.461 122.680 120.200 0.032 0.000 2.321 68 E HA 0.345 4.696 4.350 0.001 0.000 0.278 68 E C -1.294 175.339 176.600 0.055 0.000 0.902 68 E CA -0.858 55.575 56.400 0.055 0.000 0.758 68 E CB 3.321 33.048 29.700 0.045 0.000 1.213 68 E HN 0.331 nan 8.360 nan 0.000 0.426 69 F N 5.018 124.946 119.950 -0.035 0.000 2.607 69 F HA 0.162 4.690 4.527 0.001 0.000 0.374 69 F C -1.746 174.028 175.800 -0.043 0.000 1.104 69 F CA -0.869 57.099 58.000 -0.054 0.000 1.296 69 F CB 0.553 39.530 39.000 -0.038 0.000 1.085 69 F HN 0.231 nan 8.300 nan 0.000 0.584 70 P HA 0.323 nan 4.420 nan 0.000 0.288 70 P C -1.064 175.916 177.300 -0.532 0.000 1.267 70 P CA -0.432 61.961 63.100 -1.179 0.000 0.815 70 P CB 1.730 32.685 31.700 -1.243 0.000 0.989 71 L N 0.866 121.782 121.223 -0.511 0.000 2.454 71 L HA 0.477 4.818 4.340 0.001 0.000 0.256 71 L C 1.569 178.197 176.870 -0.402 0.000 1.136 71 L CA 0.068 54.662 54.840 -0.410 0.000 0.804 71 L CB 0.163 41.936 42.059 -0.476 0.000 1.181 71 L HN 0.797 nan 8.230 nan 0.000 0.469 72 G N 0.501 109.253 108.800 -0.079 0.000 2.160 72 G HA2 -0.287 3.674 3.960 0.001 0.000 0.251 72 G HA3 -0.287 3.674 3.960 0.001 0.000 0.251 72 G C 0.279 175.154 174.900 -0.042 0.000 1.008 72 G CA 0.303 45.468 45.100 0.108 0.000 0.724 72 G HN 0.802 nan 8.290 nan 0.000 0.514 73 S N -0.745 114.899 115.700 -0.093 0.000 2.558 73 S HA 0.447 4.918 4.470 0.001 0.000 0.293 73 S C 1.796 176.332 174.600 -0.107 0.000 1.292 73 S CA 1.161 59.291 58.200 -0.117 0.000 1.063 73 S CB 1.436 64.574 63.200 -0.103 0.000 0.831 73 S HN 2.305 nan 8.310 nan 0.000 0.499 74 G N 1.349 110.066 108.800 -0.139 0.000 2.225 74 G HA2 -0.230 3.731 3.960 0.001 0.000 0.254 74 G HA3 -0.230 3.731 3.960 0.001 0.000 0.254 74 G C 0.012 174.824 174.900 -0.147 0.000 0.988 74 G CA -0.031 45.002 45.100 -0.112 0.000 0.625 74 G HN 1.346 nan 8.290 nan 0.000 0.527 75 V N 0.777 120.560 119.914 -0.218 0.000 2.483 75 V HA 0.716 4.837 4.120 0.001 0.000 0.295 75 V C -0.043 175.765 176.094 -0.478 0.000 1.035 75 V CA -0.538 61.529 62.300 -0.387 0.000 0.896 75 V CB 1.794 33.306 31.823 -0.518 0.000 0.986 75 V HN 0.450 nan 8.190 nan 0.000 0.447 76 N N 2.861 121.246 118.700 -0.524 0.000 2.461 76 N HA 0.477 5.217 4.740 0.001 0.000 0.284 76 N C -1.431 173.773 175.510 -0.510 0.000 1.049 76 N CA -0.474 52.318 53.050 -0.431 0.000 0.889 76 N CB 1.087 39.439 38.487 -0.226 0.000 1.365 76 N HN 0.384 nan 8.380 nan 0.000 0.499 77 F N 1.839 121.583 119.950 -0.344 0.000 2.404 77 F HA 0.256 4.784 4.527 0.002 0.000 0.359 77 F C 1.064 176.747 175.800 -0.195 0.000 1.134 77 F CA -0.492 57.299 58.000 -0.348 0.000 1.160 77 F CB 0.929 39.484 39.000 -0.742 0.000 1.186 77 F HN 0.426 nan 8.300 nan 0.000 0.526 78 Q N 5.003 124.839 119.800 0.061 0.000 2.344 78 Q HA 0.031 4.372 4.340 0.001 0.000 0.253 78 Q C -1.134 174.971 176.000 0.175 0.000 1.050 78 Q CA -0.291 55.568 55.803 0.093 0.000 0.912 78 Q CB 0.500 29.295 28.738 0.096 0.000 1.258 78 Q HN 0.714 nan 8.270 nan 0.000 0.443 79 W N 5.914 127.205 121.300 -0.014 0.000 2.318 79 W HA 0.274 4.935 4.660 0.001 0.000 0.315 79 W C -1.287 175.345 176.519 0.187 0.000 1.033 79 W CA -0.898 56.498 57.345 0.086 0.000 1.275 79 W CB 1.179 30.678 29.460 0.066 0.000 1.250 79 W HN 0.624 nan 8.180 nan 0.000 0.421 80 D N 4.515 125.015 120.400 0.166 0.000 2.390 80 D HA 0.179 4.820 4.640 0.001 0.000 0.249 80 D C 0.301 176.807 176.300 0.344 0.000 1.144 80 D CA 0.448 54.574 54.000 0.210 0.000 0.880 80 D CB 1.696 42.538 40.800 0.071 0.000 1.182 80 D HN 0.183 nan 8.370 nan 0.000 0.451 81 V N -0.365 119.760 119.914 0.351 0.000 2.960 81 V HA 0.453 4.573 4.120 0.001 0.000 0.315 81 V C 1.132 177.340 176.094 0.189 0.000 1.087 81 V CA -0.850 61.637 62.300 0.313 0.000 0.982 81 V CB 1.766 33.768 31.823 0.299 0.000 1.039 81 V HN 0.437 nan 8.190 nan 0.000 0.437 82 I N -0.367 120.292 120.570 0.148 0.000 2.400 82 I HA 0.142 4.313 4.170 0.001 0.000 0.248 82 I C 0.480 176.653 176.117 0.094 0.000 1.109 82 I CA 1.301 62.664 61.300 0.105 0.000 1.425 82 I CB 0.265 38.315 38.000 0.085 0.000 1.094 82 I HN 0.704 nan 8.210 nan 0.000 0.425 83 D N 0.493 120.949 120.400 0.093 0.000 2.363 83 D HA 0.242 4.883 4.640 0.001 0.000 0.258 83 D C 0.625 176.984 176.300 0.099 0.000 1.259 83 D CA -0.105 53.944 54.000 0.082 0.000 0.921 83 D CB 1.624 42.459 40.800 0.059 0.000 1.201 83 D HN 0.075 nan 8.370 nan 0.000 0.524 84 I N 1.801 122.451 120.570 0.133 0.000 2.394 84 I HA -0.181 3.989 4.170 0.001 0.000 0.251 84 I C 1.860 178.084 176.117 0.178 0.000 1.136 84 I CA 0.922 62.339 61.300 0.195 0.000 1.425 84 I CB 0.516 38.662 38.000 0.243 0.000 1.079 84 I HN 0.234 nan 8.210 nan 0.000 0.425 85 E N 1.271 121.541 120.200 0.115 0.000 2.023 85 E HA -0.193 4.158 4.350 0.001 0.000 0.196 85 E C -0.482 176.166 176.600 0.081 0.000 1.003 85 E CA 1.859 58.316 56.400 0.095 0.000 0.809 85 E CB -1.874 27.863 29.700 0.062 0.000 0.755 85 E HN 0.483 nan 8.360 nan 0.000 0.449 86 P HA -0.124 nan 4.420 nan 0.000 0.218 86 P C 1.879 179.182 177.300 0.005 0.000 1.149 86 P CA 0.849 63.961 63.100 0.021 0.000 0.817 86 P CB -0.021 31.688 31.700 0.015 0.000 0.785 87 L N -0.543 120.700 121.223 0.033 0.000 1.994 87 L HA -0.156 4.185 4.340 0.001 0.000 0.208 87 L C 2.667 179.533 176.870 -0.008 0.000 1.071 87 L CA 1.813 56.661 54.840 0.013 0.000 0.745 87 L CB -1.910 40.170 42.059 0.034 0.000 0.892 87 L HN -0.174 nan 8.230 nan 0.000 0.431 88 Y N 0.845 121.040 120.300 -0.176 0.000 2.165 88 Y HA -0.313 4.238 4.550 0.001 0.000 0.286 88 Y C 2.686 178.394 175.900 -0.321 0.000 1.155 88 Y CA 2.312 60.091 58.100 -0.535 0.000 1.164 88 Y CB -0.478 37.626 38.460 -0.594 0.000 0.978 88 Y HN 0.629 nan 8.280 nan 0.000 0.513 89 Q N -0.303 119.384 119.800 -0.188 0.000 2.170 89 Q HA -0.215 4.126 4.340 0.001 0.000 0.203 89 Q C 2.344 178.207 176.000 -0.228 0.000 0.976 89 Q CA 1.709 57.379 55.803 -0.223 0.000 0.858 89 Q CB -0.542 28.147 28.738 -0.082 0.000 0.907 89 Q HN 0.448 nan 8.270 nan 0.000 0.433 90 R N 0.742 121.139 120.500 -0.172 0.000 2.073 90 R HA -0.062 4.279 4.340 0.001 0.000 0.229 90 R C 2.109 178.309 176.300 -0.165 0.000 1.120 90 R CA 1.157 57.175 56.100 -0.137 0.000 0.967 90 R CB -0.024 30.220 30.300 -0.094 0.000 0.862 90 R HN 0.197 nan 8.270 nan 0.000 0.436 91 V N 1.310 121.096 119.914 -0.213 0.000 2.343 91 V HA -0.241 3.879 4.120 0.001 0.000 0.247 91 V C 2.029 177.969 176.094 -0.256 0.000 1.051 91 V CA 2.134 64.322 62.300 -0.186 0.000 1.036 91 V CB -0.749 30.990 31.823 -0.139 0.000 0.654 91 V HN 0.510 nan 8.190 nan 0.000 0.451 92 N N -0.626 117.800 118.700 -0.456 0.000 2.223 92 N HA -0.184 4.556 4.740 0.001 0.000 0.185 92 N C 1.891 177.261 175.510 -0.233 0.000 1.016 92 N CA 1.106 53.899 53.050 -0.428 0.000 0.863 92 N CB 0.125 38.225 38.487 -0.646 0.000 0.983 92 N HN 0.600 nan 8.380 nan 0.000 0.429 93 E N -0.353 119.729 120.200 -0.197 0.000 2.033 93 E HA -0.069 4.282 4.350 0.001 0.000 0.189 93 E C 1.749 178.294 176.600 -0.091 0.000 0.979 93 E CA 1.276 57.601 56.400 -0.124 0.000 0.802 93 E CB 0.141 29.777 29.700 -0.107 0.000 0.763 93 E HN 0.360 nan 8.360 nan 0.000 0.449 94 S N -0.800 114.847 115.700 -0.088 0.000 2.535 94 S HA 0.355 4.826 4.470 0.001 0.000 0.214 94 S C 0.859 175.430 174.600 -0.048 0.000 0.980 94 S CA 0.100 58.264 58.200 -0.061 0.000 0.907 94 S CB 1.231 64.399 63.200 -0.054 0.000 0.790 94 S HN 0.177 nan 8.310 nan 0.000 0.510 95 A N 0.284 123.071 122.820 -0.055 0.000 3.214 95 A HA 0.827 5.148 4.320 0.001 0.000 0.203 95 A C 1.145 178.716 177.584 -0.022 0.000 0.960 95 A CA 0.055 52.077 52.037 -0.025 0.000 1.113 95 A CB -0.525 18.473 19.000 -0.004 0.000 1.280 95 A HN 0.477 nan 8.150 nan 0.000 0.573 96 A N 0.214 123.006 122.820 -0.046 0.000 1.986 96 A HA -0.157 4.164 4.320 0.001 0.000 0.220 96 A C 1.416 179.007 177.584 0.012 0.000 1.171 96 A CA 2.070 54.080 52.037 -0.045 0.000 0.640 96 A CB -0.321 18.644 19.000 -0.058 0.000 0.811 96 A HN 0.475 nan 8.150 nan 0.000 0.451 97 D N -0.325 120.088 120.400 0.022 0.000 2.378 97 D HA -0.005 4.636 4.640 0.001 0.000 0.222 97 D C 1.549 177.902 176.300 0.088 0.000 0.980 97 D CA 0.970 54.999 54.000 0.048 0.000 0.907 97 D CB -0.046 40.774 40.800 0.034 0.000 0.899 97 D HN 0.372 nan 8.370 nan 0.000 0.527 98 S N -0.190 115.569 115.700 0.099 0.000 2.548 98 S HA 0.156 4.627 4.470 0.001 0.000 0.215 98 S C 1.028 175.761 174.600 0.223 0.000 0.976 98 S CA -0.297 57.995 58.200 0.152 0.000 0.908 98 S CB 0.633 63.912 63.200 0.132 0.000 0.781 98 S HN 0.213 nan 8.310 nan 0.000 0.519 99 I N 1.788 122.481 120.570 0.205 0.000 2.517 99 I HA 0.022 4.193 4.170 0.001 0.000 0.285 99 I C 0.918 177.219 176.117 0.307 0.000 1.106 99 I CA 0.151 61.627 61.300 0.293 0.000 1.402 99 I CB 0.529 38.664 38.000 0.224 0.000 1.399 99 I HN 0.210 nan 8.210 nan 0.000 0.535 100 Y N 7.501 127.935 120.300 0.224 0.000 2.441 100 Y HA 0.347 4.898 4.550 0.001 0.000 0.288 100 Y C 0.052 176.046 175.900 0.156 0.000 1.118 100 Y CA 0.221 58.418 58.100 0.163 0.000 1.215 100 Y CB 0.715 39.264 38.460 0.148 0.000 1.118 100 Y HN 0.462 nan 8.280 nan 0.000 0.547 101 L N 0.856 122.292 121.223 0.355 0.000 2.470 101 L HA 0.747 5.088 4.340 0.001 0.000 0.268 101 L C -0.669 176.377 176.870 0.293 0.000 0.964 101 L CA -0.847 54.133 54.840 0.233 0.000 0.839 101 L CB 1.305 43.526 42.059 0.271 0.000 1.276 101 L HN 0.103 nan 8.230 nan 0.000 0.403 102 A N 3.726 126.658 122.820 0.186 0.000 2.386 102 A HA 0.420 4.741 4.320 0.001 0.000 0.248 102 A C -0.250 177.320 177.584 -0.022 0.000 1.082 102 A CA -0.400 51.732 52.037 0.159 0.000 0.789 102 A CB 0.160 19.234 19.000 0.123 0.000 1.025 102 A HN 0.839 nan 8.150 nan 0.000 0.490 103 L N 1.289 122.233 121.223 -0.466 0.000 2.578 103 L HA 0.219 4.560 4.340 0.001 0.000 0.279 103 L C 0.508 177.258 176.870 -0.201 0.000 1.227 103 L CA 1.339 55.857 54.840 -0.538 0.000 0.900 103 L CB -0.199 41.169 42.059 -1.152 0.000 1.144 103 L HN 0.868 nan 8.230 nan 0.000 0.496 104 E N 1.960 122.107 120.200 -0.090 0.000 2.392 104 E HA 0.514 4.864 4.350 0.001 0.000 0.279 104 E C -1.483 175.096 176.600 -0.034 0.000 0.964 104 E CA -0.906 55.465 56.400 -0.049 0.000 0.777 104 E CB 1.161 30.849 29.700 -0.020 0.000 1.249 104 E HN 0.390 nan 8.360 nan 0.000 0.449 105 S N 1.344 117.018 115.700 -0.043 0.000 2.420 105 S HA 0.296 4.767 4.470 0.001 0.000 0.313 105 S C -0.693 173.856 174.600 -0.085 0.000 1.079 105 S CA -0.813 57.356 58.200 -0.051 0.000 1.104 105 S CB 0.479 63.652 63.200 -0.046 0.000 0.969 105 S HN 0.293 nan 8.310 nan 0.000 0.471 106 K N 2.181 122.508 120.400 -0.120 0.000 2.185 106 K HA 0.588 4.909 4.320 0.001 0.000 0.269 106 K C -0.506 175.854 176.600 -0.402 0.000 0.987 106 K CA -0.415 55.739 56.287 -0.222 0.000 0.865 106 K CB 1.430 33.810 32.500 -0.200 0.000 1.090 106 K HN 0.439 nan 8.250 nan 0.000 0.450 107 S N 1.671 117.099 115.700 -0.453 0.000 2.568 107 S HA 0.620 5.091 4.470 0.001 0.000 0.293 107 S C -1.375 172.886 174.600 -0.564 0.000 1.089 107 S CA -0.857 57.042 58.200 -0.501 0.000 0.945 107 S CB 0.758 63.834 63.200 -0.208 0.000 1.077 107 S HN 0.442 nan 8.310 nan 0.000 0.485 108 Y N -0.285 120.003 120.300 -0.021 0.000 2.581 108 Y HA 0.498 5.049 4.550 0.001 0.000 0.345 108 Y C 0.285 176.168 175.900 -0.028 0.000 1.036 108 Y CA -1.352 56.731 58.100 -0.028 0.000 1.042 108 Y CB 0.881 39.316 38.460 -0.041 0.000 1.289 108 Y HN 0.474 nan 8.280 nan 0.000 0.471 115 A N 4.280 127.129 122.820 0.048 0.000 2.276 115 A HA 0.893 5.214 4.320 0.001 0.000 0.316 115 A C -0.293 177.294 177.584 0.005 0.000 1.229 115 A CA -0.278 51.799 52.037 0.067 0.000 0.851 115 A CB 0.866 19.957 19.000 0.151 0.000 1.165 115 A HN 0.570 nan 8.150 nan 0.000 0.513 116 T N 2.000 116.545 114.554 -0.015 0.000 2.887 116 T HA 0.618 4.968 4.350 0.001 0.000 0.288 116 T C -0.597 174.088 174.700 -0.025 0.000 1.021 116 T CA -0.445 61.611 62.100 -0.073 0.000 1.000 116 T CB 1.506 70.341 68.868 -0.056 0.000 1.034 116 T HN 0.715 nan 8.240 nan 0.000 0.467 117 Q N 1.826 121.595 119.800 -0.052 0.000 2.263 117 Q HA 0.370 4.711 4.340 0.001 0.000 0.266 117 Q C -1.345 174.663 176.000 0.012 0.000 1.002 117 Q CA -0.736 55.077 55.803 0.018 0.000 0.790 117 Q CB 1.295 30.076 28.738 0.072 0.000 1.272 117 Q HN 0.477 nan 8.270 nan 0.000 0.435 118 K N 2.859 123.286 120.400 0.044 0.000 2.174 118 K HA 0.289 4.609 4.320 0.001 0.000 0.275 118 K C -0.626 176.036 176.600 0.103 0.000 1.015 118 K CA -0.197 56.121 56.287 0.052 0.000 0.933 118 K CB 1.211 33.745 32.500 0.057 0.000 1.025 118 K HN 0.643 nan 8.250 nan 0.000 0.463 119 Q N 1.903 121.769 119.800 0.110 0.000 2.522 119 Q HA 0.558 4.899 4.340 0.001 0.000 0.285 119 Q C -1.285 174.852 176.000 0.227 0.000 0.982 119 Q CA -1.034 54.865 55.803 0.160 0.000 0.805 119 Q CB 1.417 30.222 28.738 0.112 0.000 1.457 119 Q HN 0.563 nan 8.270 nan 0.000 0.394 123 Q N 2.754 122.695 119.800 0.235 0.000 2.322 123 Q HA 0.676 5.017 4.340 0.001 0.000 0.265 123 Q C -0.102 176.019 176.000 0.202 0.000 0.985 123 Q CA -0.101 55.819 55.803 0.195 0.000 0.849 123 Q CB 1.929 30.774 28.738 0.177 0.000 1.274 123 Q HN 1.061 nan 8.270 nan 0.000 0.449 124 T N 0.846 115.534 114.554 0.223 0.000 2.788 124 T HA 0.287 4.638 4.350 0.001 0.000 0.287 124 T C -1.830 172.992 174.700 0.203 0.000 1.007 124 T CA -1.328 60.881 62.100 0.182 0.000 1.005 124 T CB 0.599 69.598 68.868 0.218 0.000 1.012 124 T HN 0.466 nan 8.240 nan 0.000 0.530 125 P HA -0.075 nan 4.420 nan 0.000 0.217 125 P C 0.965 178.414 177.300 0.247 0.000 1.148 125 P CA 1.057 64.247 63.100 0.149 0.000 0.828 125 P CB 0.007 31.753 31.700 0.077 0.000 0.783 126 D N -2.230 118.306 120.400 0.226 0.000 2.347 126 D HA 0.041 4.682 4.640 0.001 0.000 0.215 126 D C 1.601 177.894 176.300 -0.011 0.000 0.976 126 D CA 1.333 55.436 54.000 0.172 0.000 0.884 126 D CB 0.091 40.941 40.800 0.083 0.000 0.915 126 D HN 0.243 nan 8.370 nan 0.000 0.526 127 G N 0.316 109.121 108.800 0.009 0.000 2.211 127 G HA2 -0.234 3.727 3.960 0.001 0.000 0.201 127 G HA3 -0.234 3.727 3.960 0.001 0.000 0.201 127 G C -0.044 174.729 174.900 -0.211 0.000 0.997 127 G CA -0.559 44.372 45.100 -0.281 0.000 0.652 127 G HN 0.193 nan 8.290 nan 0.000 0.500 128 Y N 0.861 121.232 120.300 0.118 0.000 2.511 128 Y HA 0.523 5.074 4.550 0.001 0.000 0.332 128 Y C 1.243 177.267 175.900 0.207 0.000 1.177 128 Y CA -0.094 58.122 58.100 0.194 0.000 1.422 128 Y CB 0.502 39.195 38.460 0.388 0.000 1.271 128 Y HN 0.133 nan 8.280 nan 0.000 0.550 129 L N 4.657 126.015 121.223 0.224 0.000 2.282 129 L HA 0.429 4.770 4.340 0.001 0.000 0.288 129 L C -0.934 175.980 176.870 0.073 0.000 1.033 129 L CA -0.364 54.506 54.840 0.050 0.000 0.807 129 L CB 0.666 42.565 42.059 -0.267 0.000 1.209 129 L HN 0.511 nan 8.230 nan 0.000 0.423 130 F N 2.667 122.555 119.950 -0.104 0.000 2.482 130 F HA 0.468 4.996 4.527 0.001 0.000 0.331 130 F C 0.369 175.894 175.800 -0.458 0.000 1.115 130 F CA -0.647 57.167 58.000 -0.310 0.000 0.955 130 F CB 1.744 40.332 39.000 -0.687 0.000 1.136 130 F HN 0.366 nan 8.300 nan 0.000 0.452 131 R N 4.843 125.189 120.500 -0.257 0.000 2.287 131 R HA 0.350 4.690 4.340 0.001 0.000 0.316 131 R C -1.557 174.607 176.300 -0.227 0.000 1.050 131 R CA -0.536 55.447 56.100 -0.194 0.000 0.983 131 R CB 0.246 30.515 30.300 -0.052 0.000 1.140 131 R HN 0.456 nan 8.270 nan 0.000 0.528 132 F N 2.948 122.797 119.950 -0.168 0.000 2.456 132 F HA 0.242 4.770 4.527 0.001 0.000 0.358 132 F C 0.392 176.192 175.800 0.000 0.000 1.095 132 F CA -0.052 57.894 58.000 -0.091 0.000 1.216 132 F CB 0.879 39.651 39.000 -0.380 0.000 1.125 132 F HN 0.361 nan 8.300 nan 0.000 0.549 133 C N 3.036 122.516 119.300 0.300 0.000 2.626 133 C HA 0.591 5.051 4.460 0.001 0.000 0.310 133 C C -0.569 174.550 174.990 0.217 0.000 1.191 133 C CA -1.015 58.133 59.018 0.218 0.000 1.517 133 C CB 1.673 29.518 27.740 0.176 0.000 2.102 133 C HN 0.751 nan 8.230 nan 0.000 0.479 134 Q N 1.657 121.559 119.800 0.169 0.000 2.292 134 Q HA 0.380 4.720 4.340 0.001 0.000 0.270 134 Q C -1.455 174.608 176.000 0.106 0.000 1.024 134 Q CA -0.222 55.666 55.803 0.141 0.000 0.768 134 Q CB 1.480 30.300 28.738 0.136 0.000 1.250 134 Q HN 0.784 nan 8.270 nan 0.000 0.447 135 D N 3.251 123.708 120.400 0.095 0.000 2.358 135 D HA 0.374 5.014 4.640 0.001 0.000 0.244 135 D C 0.606 176.942 176.300 0.059 0.000 1.163 135 D CA 0.174 54.221 54.000 0.077 0.000 0.945 135 D CB 0.610 41.454 40.800 0.074 0.000 1.152 135 D HN 0.462 nan 8.370 nan 0.000 0.451 136 I N 0.000 120.598 120.570 0.046 0.000 2.984 136 I HA 0.000 4.171 4.170 0.001 0.000 0.288 136 I CA 0.000 61.320 61.300 0.034 0.000 1.566 136 I CB 0.000 38.020 38.000 0.034 0.000 1.214 136 I HN 0.000 nan 8.210 nan 0.000 0.494