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 1plk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVXG XXGXGKSALT XQXIQNHFVX XYDXXIEDSY RKQVVIDGXT DATA SEQUENCE CLLDXXDTAG QEEYSAMRDX YMRTGEGFXX VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRXKDSDDVP MXLVGNKCDL AGRTVESRQA XDXARSYGXX XIETSAKTRQ DATA SEQUENCE XVEDAFYXLV REIRQH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 T N 1.475 115.959 114.554 -0.117 0.000 2.799 2 T HA 0.279 4.634 4.350 0.007 0.000 0.296 2 T C -0.699 173.816 174.700 -0.309 0.000 0.947 2 T CA -0.187 61.764 62.100 -0.248 0.000 1.141 2 T CB -0.118 68.551 68.868 -0.332 0.000 0.891 2 T HN 0.475 nan 8.240 nan 0.000 0.533 3 E N 2.933 122.945 120.200 -0.313 0.000 2.114 3 E HA 0.196 4.551 4.350 0.007 0.000 0.266 3 E C -0.980 175.469 176.600 -0.251 0.000 0.896 3 E CA -0.535 55.744 56.400 -0.202 0.000 0.750 3 E CB 1.083 30.726 29.700 -0.096 0.000 1.121 3 E HN 0.588 nan 8.360 nan 0.000 0.413 4 Y N 1.881 122.187 120.300 0.011 0.000 2.336 4 Y HA 0.114 4.668 4.550 0.005 0.000 0.335 4 Y C 0.773 176.671 175.900 -0.004 0.000 1.046 4 Y CA -0.273 57.832 58.100 0.008 0.000 1.198 4 Y CB 0.773 39.250 38.460 0.027 0.000 1.182 4 Y HN 0.098 nan 8.280 nan 0.000 0.502 5 K N 5.461 125.916 120.400 0.092 0.000 2.262 5 K HA 0.385 4.710 4.320 0.007 0.000 0.282 5 K C -1.494 175.072 176.600 -0.056 0.000 1.066 5 K CA -0.198 56.092 56.287 0.004 0.000 0.901 5 K CB 0.106 32.578 32.500 -0.047 0.000 1.089 5 K HN 0.741 nan 8.250 nan 0.000 0.476 6 L N 4.232 125.425 121.223 -0.051 0.000 2.319 6 L HA 0.464 4.808 4.340 0.007 0.000 0.281 6 L C -0.583 176.185 176.870 -0.171 0.000 1.005 6 L CA -1.068 53.704 54.840 -0.114 0.000 0.828 6 L CB 1.958 44.045 42.059 0.047 0.000 1.227 6 L HN 0.091 nan 8.230 nan 0.000 0.415 7 V N 4.450 124.175 119.914 -0.316 0.000 2.445 7 V HA 0.275 4.400 4.120 0.007 0.000 0.283 7 V C 0.342 176.326 176.094 -0.182 0.000 1.014 7 V CA -0.436 61.712 62.300 -0.255 0.000 0.852 7 V CB 2.116 33.771 31.823 -0.280 0.000 1.021 7 V HN 0.470 nan 8.190 nan 0.000 0.435 16 K N 0.364 120.782 120.400 0.031 0.000 1.974 16 K HA -0.003 4.322 4.320 0.007 0.000 0.211 16 K C 2.525 179.145 176.600 0.033 0.000 1.039 16 K CA 1.352 57.654 56.287 0.025 0.000 0.947 16 K CB -0.369 32.140 32.500 0.016 0.000 0.735 16 K HN 0.145 nan 8.250 nan 0.000 0.441 17 S N 1.370 117.091 115.700 0.035 0.000 2.429 17 S HA -0.336 4.139 4.470 0.007 0.000 0.251 17 S C 2.133 176.740 174.600 0.012 0.000 1.104 17 S CA 1.710 59.935 58.200 0.042 0.000 1.130 17 S CB -0.732 62.488 63.200 0.034 0.000 1.000 17 S HN 0.521 nan 8.310 nan 0.000 0.449 18 A N 1.301 124.129 122.820 0.013 0.000 1.906 18 A HA -0.259 4.065 4.320 0.007 0.000 0.222 18 A C 2.090 179.642 177.584 -0.054 0.000 1.282 18 A CA 2.221 54.264 52.037 0.009 0.000 0.675 18 A CB -1.178 17.837 19.000 0.025 0.000 0.838 18 A HN 0.468 nan 8.150 nan 0.000 0.469 19 L N -0.957 120.233 121.223 -0.055 0.000 1.965 19 L HA -0.203 4.141 4.340 0.007 0.000 0.226 19 L C 1.936 178.684 176.870 -0.204 0.000 1.083 19 L CA 1.738 56.516 54.840 -0.103 0.000 0.790 19 L CB -1.234 40.816 42.059 -0.015 0.000 0.898 19 L HN 0.428 nan 8.230 nan 0.000 0.439 25 Q N 0.958 120.628 119.800 -0.216 0.000 2.220 25 Q HA 0.165 4.509 4.340 0.007 0.000 0.205 25 Q C 0.232 176.231 176.000 -0.001 0.000 0.865 25 Q CA 0.034 55.773 55.803 -0.106 0.000 0.960 25 Q CB 0.301 28.972 28.738 -0.112 0.000 1.097 25 Q HN 0.429 nan 8.270 nan 0.000 0.493 26 N N 0.805 119.476 118.700 -0.049 0.000 2.678 26 N HA -0.240 4.504 4.740 0.007 0.000 0.250 26 N C -0.655 174.907 175.510 0.087 0.000 1.136 26 N CA 1.815 54.861 53.050 -0.007 0.000 0.757 26 N CB -0.917 37.569 38.487 -0.003 0.000 1.135 26 N HN 0.719 nan 8.380 nan 0.000 0.565 27 H N -3.245 115.810 119.070 -0.026 0.000 2.959 27 H HA 0.630 5.190 4.556 0.007 0.000 0.296 27 H C -1.590 173.816 175.328 0.130 0.000 1.421 27 H CA -0.961 55.109 56.048 0.037 0.000 1.206 27 H CB 0.445 30.212 29.762 0.009 0.000 1.891 27 H HN -0.062 nan 8.280 nan 0.000 0.573 28 F N 3.148 123.229 119.950 0.218 0.000 2.716 28 F HA 0.455 4.986 4.527 0.008 0.000 0.354 28 F C -0.755 175.116 175.800 0.119 0.000 1.168 28 F CA -0.898 57.126 58.000 0.040 0.000 1.045 28 F CB 0.402 39.422 39.000 0.034 0.000 1.311 28 F HN 0.716 nan 8.300 nan 0.000 0.477 37 E N 1.338 121.432 120.200 -0.177 0.000 2.478 37 E HA 0.313 4.667 4.350 0.007 0.000 0.293 37 E C -2.117 174.325 176.600 -0.264 0.000 1.011 37 E CA -0.473 55.773 56.400 -0.256 0.000 0.834 37 E CB 1.759 31.276 29.700 -0.305 0.000 1.226 37 E HN 0.106 nan 8.360 nan 0.000 0.419 38 D N 2.464 122.653 120.400 -0.351 0.000 2.686 38 D HA 0.192 4.837 4.640 0.007 0.000 0.249 38 D C -0.710 175.207 176.300 -0.638 0.000 1.260 38 D CA -0.286 53.361 54.000 -0.588 0.000 0.910 38 D CB 1.987 42.258 40.800 -0.883 0.000 1.323 38 D HN 0.416 nan 8.370 nan 0.000 0.561 39 S N 1.707 117.104 115.700 -0.505 0.000 2.585 39 S HA 0.655 5.130 4.470 0.007 0.000 0.277 39 S C -0.844 173.568 174.600 -0.314 0.000 1.241 39 S CA -0.303 57.702 58.200 -0.324 0.000 1.041 39 S CB 1.060 64.162 63.200 -0.163 0.000 0.987 39 S HN 0.308 nan 8.310 nan 0.000 0.512 40 Y N 0.213 120.500 120.300 -0.022 0.000 2.534 40 Y HA 0.588 5.142 4.550 0.006 0.000 0.345 40 Y C 0.075 175.977 175.900 0.002 0.000 1.031 40 Y CA -1.006 57.084 58.100 -0.016 0.000 1.022 40 Y CB 2.286 40.728 38.460 -0.029 0.000 1.292 40 Y HN 0.711 nan 8.280 nan 0.000 0.459 41 R N 2.073 122.677 120.500 0.173 0.000 2.500 41 R HA 0.532 4.876 4.340 0.007 0.000 0.299 41 R C -1.265 175.076 176.300 0.068 0.000 1.038 41 R CA -0.915 55.245 56.100 0.101 0.000 0.903 41 R CB 2.095 32.440 30.300 0.074 0.000 1.177 41 R HN 0.465 nan 8.270 nan 0.000 0.455 42 K N 1.130 121.569 120.400 0.064 0.000 2.395 42 K HA 0.294 4.618 4.320 0.007 0.000 0.247 42 K C -1.023 175.612 176.600 0.057 0.000 0.973 42 K CA -0.608 55.705 56.287 0.043 0.000 0.828 42 K CB 1.767 34.282 32.500 0.024 0.000 1.272 42 K HN 0.364 nan 8.250 nan 0.000 0.439 43 Q N 2.337 122.162 119.800 0.043 0.000 2.706 43 Q HA 0.267 4.611 4.340 0.007 0.000 0.250 43 Q C -0.207 175.815 176.000 0.036 0.000 1.120 43 Q CA -0.857 54.972 55.803 0.043 0.000 0.972 43 Q CB 0.643 29.398 28.738 0.028 0.000 1.173 43 Q HN 0.473 nan 8.270 nan 0.000 0.522 44 V N -1.597 118.341 119.914 0.040 0.000 3.556 44 V HA 0.539 4.663 4.120 0.007 0.000 0.292 44 V C 0.331 176.412 176.094 -0.023 0.000 1.030 44 V CA -0.916 61.383 62.300 -0.001 0.000 1.009 44 V CB 1.179 32.976 31.823 -0.043 0.000 1.242 44 V HN 0.201 nan 8.190 nan 0.000 0.431 45 V N 1.448 121.322 119.914 -0.067 0.000 2.417 45 V HA 0.523 4.647 4.120 0.007 0.000 0.291 45 V C -0.315 175.661 176.094 -0.196 0.000 1.024 45 V CA -0.200 62.050 62.300 -0.083 0.000 0.861 45 V CB 1.213 33.005 31.823 -0.052 0.000 0.985 45 V HN 0.691 nan 8.190 nan 0.000 0.436 46 I N 4.181 124.621 120.570 -0.216 0.000 2.447 46 I HA 0.421 4.595 4.170 0.007 0.000 0.287 46 I C 0.221 176.237 176.117 -0.168 0.000 1.023 46 I CA -0.474 60.630 61.300 -0.327 0.000 1.083 46 I CB 1.755 39.443 38.000 -0.519 0.000 1.245 46 I HN 0.632 nan 8.210 nan 0.000 0.434 47 D N 4.652 124.970 120.400 -0.136 0.000 2.860 47 D HA -0.188 4.456 4.640 0.007 0.000 0.229 47 D C 0.400 176.674 176.300 -0.043 0.000 1.169 47 D CA 1.619 55.578 54.000 -0.068 0.000 0.737 47 D CB -0.694 40.073 40.800 -0.055 0.000 1.080 47 D HN 1.073 nan 8.370 nan 0.000 0.424 51 C N 4.144 123.491 119.300 0.079 0.000 2.356 51 C HA 0.843 5.307 4.460 0.007 0.000 0.324 51 C C 0.115 175.206 174.990 0.169 0.000 1.167 51 C CA -1.241 57.889 59.018 0.186 0.000 1.420 51 C CB -0.835 27.061 27.740 0.261 0.000 2.036 51 C HN 0.959 nan 8.230 nan 0.000 0.435 52 L N 3.858 125.171 121.223 0.149 0.000 2.305 52 L HA 0.568 4.912 4.340 0.007 0.000 0.281 52 L C -0.800 176.195 176.870 0.209 0.000 1.085 52 L CA -0.352 54.565 54.840 0.129 0.000 0.813 52 L CB 0.726 42.824 42.059 0.064 0.000 1.157 52 L HN 0.612 nan 8.230 nan 0.000 0.436 53 L N 5.175 126.507 121.223 0.182 0.000 2.312 53 L HA 0.473 4.817 4.340 0.007 0.000 0.281 53 L C 0.132 177.102 176.870 0.166 0.000 1.070 53 L CA 0.252 55.219 54.840 0.213 0.000 0.805 53 L CB 0.983 43.160 42.059 0.198 0.000 1.174 53 L HN 0.644 nan 8.230 nan 0.000 0.434 58 T N 0.352 114.835 114.554 -0.118 0.000 2.952 58 T HA 0.877 5.232 4.350 0.007 0.000 0.286 58 T C -0.070 174.632 174.700 0.004 0.000 1.024 58 T CA -0.764 61.261 62.100 -0.126 0.000 1.029 58 T CB 1.837 70.612 68.868 -0.155 0.000 1.094 58 T HN 0.592 nan 8.240 nan 0.000 0.515 59 A N 0.418 123.286 122.820 0.080 0.000 2.273 59 A HA 0.696 5.020 4.320 0.007 0.000 0.315 59 A C 0.933 178.717 177.584 0.333 0.000 1.256 59 A CA -0.667 51.490 52.037 0.200 0.000 0.851 59 A CB 0.421 19.579 19.000 0.263 0.000 1.172 59 A HN 1.219 nan 8.150 nan 0.000 0.508 60 G N 1.408 110.355 108.800 0.245 0.000 3.424 60 G HA2 0.305 4.269 3.960 0.007 0.000 0.263 60 G HA3 0.305 4.269 3.960 0.007 0.000 0.263 60 G C 0.312 175.316 174.900 0.174 0.000 1.310 60 G CA -0.035 45.248 45.100 0.306 0.000 1.089 60 G HN 0.652 nan 8.290 nan 0.000 0.534 61 Q N 0.458 120.294 119.800 0.060 0.000 2.349 61 Q HA 0.398 4.742 4.340 0.007 0.000 0.254 61 Q C 0.947 176.795 176.000 -0.254 0.000 0.980 61 Q CA -0.169 55.593 55.803 -0.069 0.000 0.924 61 Q CB 0.985 29.675 28.738 -0.079 0.000 1.209 61 Q HN 0.434 nan 8.270 nan 0.000 0.445 62 E N 2.001 122.127 120.200 -0.123 0.000 3.567 62 E HA -0.499 3.855 4.350 0.007 0.000 0.471 62 E C 0.896 177.357 176.600 -0.233 0.000 1.627 62 E CA 2.504 58.824 56.400 -0.135 0.000 1.218 62 E CB -0.811 28.831 29.700 -0.097 0.000 1.214 62 E HN 0.848 nan 8.360 nan 0.000 0.385 63 E N -1.238 118.772 120.200 -0.316 0.000 2.315 63 E HA -0.326 4.028 4.350 0.007 0.000 0.215 63 E C 1.880 178.390 176.600 -0.151 0.000 1.069 63 E CA 2.138 58.380 56.400 -0.264 0.000 0.859 63 E CB -0.307 29.211 29.700 -0.302 0.000 0.743 63 E HN 0.557 nan 8.360 nan 0.000 0.469 64 Y N -0.230 120.103 120.300 0.055 0.000 2.448 64 Y HA 0.041 4.595 4.550 0.007 0.000 0.289 64 Y C 2.426 178.336 175.900 0.017 0.000 1.114 64 Y CA 0.592 58.731 58.100 0.065 0.000 1.235 64 Y CB -0.550 38.000 38.460 0.150 0.000 1.045 64 Y HN -0.037 nan 8.280 nan 0.000 0.554 65 S N 1.140 116.903 115.700 0.105 0.000 2.636 65 S HA -0.453 4.021 4.470 0.007 0.000 0.344 65 S C 2.050 176.632 174.600 -0.029 0.000 1.333 65 S CA 2.317 60.516 58.200 -0.001 0.000 1.176 65 S CB -1.343 61.838 63.200 -0.032 0.000 1.291 65 S HN 0.614 nan 8.310 nan 0.000 0.453 66 A N -0.114 122.701 122.820 -0.009 0.000 2.275 66 A HA 0.449 4.773 4.320 0.007 0.000 0.212 66 A C 1.856 179.422 177.584 -0.030 0.000 1.201 66 A CA 0.865 52.882 52.037 -0.033 0.000 0.843 66 A CB -0.393 18.596 19.000 -0.018 0.000 0.873 66 A HN 0.523 nan 8.150 nan 0.000 0.492 67 M N -0.501 119.107 119.600 0.014 0.000 2.288 67 M HA -0.025 4.459 4.480 0.007 0.000 0.266 67 M C 2.073 178.314 176.300 -0.098 0.000 1.072 67 M CA 1.108 56.425 55.300 0.028 0.000 1.132 67 M CB -0.095 32.577 32.600 0.119 0.000 1.386 67 M HN 0.395 nan 8.290 nan 0.000 0.432 68 R N 0.645 120.982 120.500 -0.272 0.000 2.097 68 R HA -0.137 4.207 4.340 0.007 0.000 0.236 68 R C 0.620 176.509 176.300 -0.685 0.000 1.135 68 R CA 1.349 56.850 56.100 -0.998 0.000 0.934 68 R CB -1.284 28.686 30.300 -0.550 0.000 0.846 68 R HN 0.381 nan 8.270 nan 0.000 0.431 72 M N 0.723 120.406 119.600 0.138 0.000 2.558 72 M HA 0.187 4.671 4.480 0.007 0.000 0.255 72 M C 1.998 178.480 176.300 0.303 0.000 1.113 72 M CA 1.225 56.742 55.300 0.360 0.000 1.097 72 M CB -0.018 32.651 32.600 0.114 0.000 1.426 72 M HN 0.379 nan 8.290 nan 0.000 0.488 73 R N 0.903 121.499 120.500 0.159 0.000 2.140 73 R HA -0.011 4.333 4.340 0.007 0.000 0.213 73 R C 1.204 177.576 176.300 0.121 0.000 1.059 73 R CA 1.284 57.454 56.100 0.117 0.000 1.000 73 R CB 0.237 30.570 30.300 0.054 0.000 0.910 73 R HN 0.296 nan 8.270 nan 0.000 0.455 74 T N -1.901 112.718 114.554 0.107 0.000 3.251 74 T HA 0.392 4.746 4.350 0.007 0.000 0.259 74 T C 0.287 175.000 174.700 0.021 0.000 0.998 74 T CA -0.323 61.813 62.100 0.059 0.000 0.905 74 T CB 1.034 69.925 68.868 0.038 0.000 1.067 74 T HN 0.204 nan 8.240 nan 0.000 0.569 75 G N -0.169 108.644 108.800 0.021 0.000 2.498 75 G HA2 0.584 4.548 3.960 0.007 0.000 0.312 75 G HA3 0.584 4.548 3.960 0.007 0.000 0.312 75 G C -0.108 174.755 174.900 -0.063 0.000 1.230 75 G CA -0.771 44.200 45.100 -0.215 0.000 0.968 75 G HN 0.204 nan 8.290 nan 0.000 0.481 76 E N 0.081 120.226 120.200 -0.092 0.000 2.121 76 E HA 0.164 4.519 4.350 0.007 0.000 0.194 76 E C 1.359 178.053 176.600 0.157 0.000 0.940 76 E CA 0.142 56.599 56.400 0.096 0.000 0.884 76 E CB 0.347 30.094 29.700 0.077 0.000 0.874 76 E HN 0.495 nan 8.360 nan 0.000 0.471 77 G N 0.498 109.282 108.800 -0.027 0.000 2.367 77 G HA2 0.484 4.448 3.960 0.007 0.000 0.314 77 G HA3 0.484 4.448 3.960 0.007 0.000 0.314 77 G C -0.917 173.869 174.900 -0.190 0.000 1.130 77 G CA -0.326 44.782 45.100 0.012 0.000 0.864 77 G HN -0.086 nan 8.290 nan 0.000 0.486 82 F N 1.351 121.346 119.950 0.075 0.000 2.691 82 F HA 1.038 5.569 4.527 0.006 0.000 0.334 82 F C 0.045 175.886 175.800 0.069 0.000 1.107 82 F CA -1.873 56.188 58.000 0.101 0.000 0.991 82 F CB 1.260 40.375 39.000 0.192 0.000 1.400 82 F HN 0.671 nan 8.300 nan 0.000 0.503 83 A N 1.075 124.153 122.820 0.429 0.000 2.288 83 A HA 0.603 4.927 4.320 0.007 0.000 0.320 83 A C 0.587 178.269 177.584 0.163 0.000 1.217 83 A CA -0.549 51.641 52.037 0.256 0.000 0.840 83 A CB -0.005 19.086 19.000 0.152 0.000 1.179 83 A HN 0.939 nan 8.150 nan 0.000 0.504 84 I N 1.271 121.909 120.570 0.113 0.000 2.850 84 I HA -0.171 4.003 4.170 0.007 0.000 0.266 84 I C 1.292 177.340 176.117 -0.115 0.000 1.257 84 I CA 1.656 62.924 61.300 -0.053 0.000 1.465 84 I CB -0.889 37.104 38.000 -0.011 0.000 1.091 84 I HN 0.594 nan 8.210 nan 0.000 0.467 85 N N 0.964 119.639 118.700 -0.042 0.000 2.373 85 N HA -0.072 4.672 4.740 0.007 0.000 0.181 85 N C 0.309 175.798 175.510 -0.035 0.000 1.082 85 N CA 0.292 53.318 53.050 -0.040 0.000 0.885 85 N CB -0.715 37.771 38.487 -0.002 0.000 0.977 85 N HN 0.672 nan 8.380 nan 0.000 0.462 86 N N 0.277 118.966 118.700 -0.018 0.000 2.699 86 N HA 0.150 4.894 4.740 0.007 0.000 0.232 86 N C -0.155 175.363 175.510 0.014 0.000 1.027 86 N CA -0.118 52.947 53.050 0.024 0.000 0.920 86 N CB 0.636 39.173 38.487 0.084 0.000 1.148 86 N HN -0.065 nan 8.380 nan 0.000 0.509 87 T N 1.909 116.457 114.554 -0.009 0.000 2.684 87 T HA -0.180 4.174 4.350 0.007 0.000 0.267 87 T C 1.734 176.508 174.700 0.123 0.000 1.036 87 T CA 1.009 63.128 62.100 0.032 0.000 1.148 87 T CB -0.042 68.835 68.868 0.015 0.000 0.863 87 T HN 0.487 nan 8.240 nan 0.000 0.436 88 K N 0.946 121.407 120.400 0.102 0.000 2.160 88 K HA -0.168 4.156 4.320 0.007 0.000 0.206 88 K C 2.681 179.380 176.600 0.166 0.000 1.047 88 K CA 1.669 58.028 56.287 0.120 0.000 0.930 88 K CB -0.243 32.313 32.500 0.094 0.000 0.720 88 K HN 0.472 nan 8.250 nan 0.000 0.450 89 S N 0.057 115.868 115.700 0.185 0.000 2.383 89 S HA -0.159 4.316 4.470 0.007 0.000 0.227 89 S C 1.889 176.705 174.600 0.360 0.000 1.026 89 S CA 0.673 59.023 58.200 0.249 0.000 0.981 89 S CB -0.582 62.766 63.200 0.246 0.000 0.818 89 S HN 0.345 nan 8.310 nan 0.000 0.472 90 F N 3.000 123.034 119.950 0.140 0.000 2.154 90 F HA -0.075 4.456 4.527 0.008 0.000 0.301 90 F C 2.235 178.155 175.800 0.201 0.000 1.087 90 F CA 1.934 60.018 58.000 0.139 0.000 1.274 90 F CB -0.539 38.374 39.000 -0.146 0.000 1.009 90 F HN 0.373 nan 8.300 nan 0.000 0.485 91 E N -0.920 119.418 120.200 0.230 0.000 2.299 91 E HA -0.135 4.220 4.350 0.007 0.000 0.193 91 E C 1.568 178.264 176.600 0.160 0.000 0.998 91 E CA 0.788 57.269 56.400 0.135 0.000 0.851 91 E CB -0.175 29.605 29.700 0.133 0.000 0.795 91 E HN 0.411 nan 8.360 nan 0.000 0.492 92 D N 1.042 121.566 120.400 0.207 0.000 2.264 92 D HA -0.108 4.537 4.640 0.007 0.000 0.208 92 D C 1.873 178.361 176.300 0.314 0.000 0.966 92 D CA 0.455 54.602 54.000 0.245 0.000 0.864 92 D CB 0.047 41.027 40.800 0.300 0.000 0.933 92 D HN 0.112 nan 8.370 nan 0.000 0.499 93 I N 0.977 121.702 120.570 0.258 0.000 2.091 93 I HA -0.312 3.862 4.170 0.007 0.000 0.240 93 I C 2.300 178.523 176.117 0.177 0.000 1.046 93 I CA 1.519 62.943 61.300 0.206 0.000 1.306 93 I CB -1.457 36.630 38.000 0.144 0.000 1.018 93 I HN 0.142 nan 8.210 nan 0.000 0.404 94 H N 1.313 120.436 119.070 0.088 0.000 2.518 94 H HA -0.183 4.376 4.556 0.005 0.000 0.292 94 H C 2.233 177.580 175.328 0.031 0.000 1.068 94 H CA 1.788 57.871 56.048 0.059 0.000 1.275 94 H CB 0.014 29.810 29.762 0.056 0.000 1.375 94 H HN 0.599 nan 8.280 nan 0.000 0.563 95 Q N -1.860 117.917 119.800 -0.038 0.000 2.187 95 Q HA -0.135 4.210 4.340 0.007 0.000 0.199 95 Q C 1.404 177.258 176.000 -0.242 0.000 0.957 95 Q CA 0.943 56.642 55.803 -0.173 0.000 0.857 95 Q CB -0.419 28.226 28.738 -0.155 0.000 0.929 95 Q HN 0.452 nan 8.270 nan 0.000 0.453 96 Y N 1.749 121.979 120.300 -0.117 0.000 2.070 96 Y HA -0.157 4.396 4.550 0.006 0.000 0.279 96 Y C 2.782 178.577 175.900 -0.174 0.000 1.134 96 Y CA 1.867 59.903 58.100 -0.105 0.000 1.113 96 Y CB -0.271 38.153 38.460 -0.060 0.000 0.981 96 Y HN 0.052 nan 8.280 nan 0.000 0.487 97 R N 0.497 120.968 120.500 -0.047 0.000 2.140 97 R HA -0.248 4.096 4.340 0.007 0.000 0.250 97 R C 2.001 178.179 176.300 -0.203 0.000 1.150 97 R CA 2.012 58.001 56.100 -0.185 0.000 0.966 97 R CB -0.170 29.945 30.300 -0.309 0.000 0.869 97 R HN 0.332 nan 8.270 nan 0.000 0.445 98 E N 0.358 120.419 120.200 -0.230 0.000 2.086 98 E HA -0.291 4.063 4.350 0.007 0.000 0.200 98 E C 1.813 178.312 176.600 -0.168 0.000 1.012 98 E CA 1.489 57.764 56.400 -0.208 0.000 0.812 98 E CB -0.305 29.243 29.700 -0.253 0.000 0.743 98 E HN 0.565 nan 8.360 nan 0.000 0.453 99 Q N -0.146 119.556 119.800 -0.164 0.000 2.389 99 Q HA 0.003 4.347 4.340 0.007 0.000 0.204 99 Q C 2.022 177.932 176.000 -0.150 0.000 0.944 99 Q CA 0.240 55.955 55.803 -0.146 0.000 0.908 99 Q CB 0.166 28.811 28.738 -0.154 0.000 1.002 99 Q HN 0.265 nan 8.270 nan 0.000 0.493 100 I N -0.324 120.131 120.570 -0.191 0.000 3.030 100 I HA -0.124 4.050 4.170 0.007 0.000 0.270 100 I C 1.796 177.743 176.117 -0.283 0.000 1.211 100 I CA 0.569 61.683 61.300 -0.310 0.000 1.479 100 I CB 0.098 37.768 38.000 -0.551 0.000 1.105 100 I HN -0.042 nan 8.210 nan 0.000 0.447 101 K N 0.596 120.867 120.400 -0.214 0.000 2.167 101 K HA 0.019 4.343 4.320 0.007 0.000 0.203 101 K C 1.451 177.979 176.600 -0.120 0.000 1.052 101 K CA 0.506 56.696 56.287 -0.161 0.000 0.956 101 K CB 0.140 32.560 32.500 -0.134 0.000 0.735 101 K HN 0.182 nan 8.250 nan 0.000 0.451 105 D N 1.411 121.778 120.400 -0.056 0.000 2.995 105 D HA -0.195 4.449 4.640 0.007 0.000 0.208 105 D C -0.593 175.680 176.300 -0.044 0.000 1.218 105 D CA 1.384 55.356 54.000 -0.046 0.000 0.590 105 D CB -0.326 40.456 40.800 -0.031 0.000 1.019 105 D HN 0.106 nan 8.370 nan 0.000 0.397 106 S N -0.860 114.804 115.700 -0.060 0.000 2.592 106 S HA 0.240 4.714 4.470 0.007 0.000 0.275 106 S C -0.053 174.505 174.600 -0.070 0.000 1.169 106 S CA -0.885 57.284 58.200 -0.053 0.000 0.958 106 S CB 1.303 64.477 63.200 -0.043 0.000 1.095 106 S HN -0.101 nan 8.310 nan 0.000 0.471 107 D N 1.921 122.294 120.400 -0.046 0.000 2.347 107 D HA 0.081 4.726 4.640 0.007 0.000 0.215 107 D C -0.182 176.098 176.300 -0.033 0.000 0.976 107 D CA 0.831 54.809 54.000 -0.038 0.000 0.884 107 D CB 0.081 40.871 40.800 -0.018 0.000 0.915 107 D HN 0.697 nan 8.370 nan 0.000 0.526 108 D N -0.279 120.101 120.400 -0.033 0.000 2.440 108 D HA 0.302 4.946 4.640 0.007 0.000 0.252 108 D C -0.693 175.583 176.300 -0.040 0.000 1.180 108 D CA -0.753 53.230 54.000 -0.028 0.000 0.894 108 D CB 1.245 42.042 40.800 -0.005 0.000 1.111 108 D HN -0.252 nan 8.370 nan 0.000 0.544 109 V N 2.602 122.472 119.914 -0.073 0.000 2.539 109 V HA 0.484 4.608 4.120 0.007 0.000 0.292 109 V C -1.926 174.163 176.094 -0.009 0.000 1.045 109 V CA -1.805 60.451 62.300 -0.072 0.000 0.945 109 V CB 1.386 33.068 31.823 -0.234 0.000 0.993 109 V HN 0.519 nan 8.190 nan 0.000 0.464 110 P HA 0.209 nan 4.420 nan 0.000 0.260 110 P C -0.493 176.861 177.300 0.090 0.000 1.185 110 P CA 0.472 63.615 63.100 0.071 0.000 0.763 110 P CB 0.303 32.060 31.700 0.095 0.000 0.776 114 V N 3.139 122.798 119.914 -0.425 0.000 2.370 114 V HA 0.672 4.796 4.120 0.007 0.000 0.283 114 V C 0.748 176.412 176.094 -0.716 0.000 1.023 114 V CA -0.006 62.055 62.300 -0.398 0.000 0.857 114 V CB 1.582 33.250 31.823 -0.259 0.000 0.985 114 V HN 0.876 nan 8.190 nan 0.000 0.443 115 G N 3.662 112.300 108.800 -0.271 0.000 3.058 115 G HA2 0.277 4.241 3.960 0.007 0.000 0.316 115 G HA3 0.277 4.241 3.960 0.007 0.000 0.316 115 G C -0.180 174.787 174.900 0.111 0.000 0.951 115 G CA -0.295 44.879 45.100 0.124 0.000 1.535 115 G HN 0.609 nan 8.290 nan 0.000 0.500 116 N N 0.884 119.649 118.700 0.108 0.000 2.476 116 N HA 0.344 5.089 4.740 0.007 0.000 0.276 116 N C 0.599 176.171 175.510 0.103 0.000 1.204 116 N CA -0.553 52.538 53.050 0.068 0.000 0.974 116 N CB 0.618 39.123 38.487 0.029 0.000 1.204 116 N HN 0.379 nan 8.380 nan 0.000 0.543 117 K N -0.200 120.221 120.400 0.037 0.000 3.167 117 K HA -0.172 4.152 4.320 0.007 0.000 0.272 117 K C 0.504 177.115 176.600 0.018 0.000 1.137 117 K CA 0.722 57.023 56.287 0.023 0.000 0.800 117 K CB -2.399 30.131 32.500 0.051 0.000 1.253 117 K HN 0.691 nan 8.250 nan 0.000 0.497 118 C N -0.662 118.643 119.300 0.007 0.000 2.576 118 C HA 0.053 4.517 4.460 0.007 0.000 0.267 118 C C 1.766 176.749 174.990 -0.012 0.000 1.364 118 C CA 0.548 59.569 59.018 0.005 0.000 1.723 118 C CB -0.403 27.343 27.740 0.010 0.000 1.778 118 C HN 0.553 nan 8.230 nan 0.000 0.572 119 D N 0.983 121.368 120.400 -0.025 0.000 2.340 119 D HA 0.063 4.707 4.640 0.007 0.000 0.220 119 D C 0.799 177.093 176.300 -0.009 0.000 1.039 119 D CA 0.063 54.049 54.000 -0.023 0.000 0.866 119 D CB -0.281 40.497 40.800 -0.038 0.000 0.913 119 D HN 0.554 nan 8.370 nan 0.000 0.523 120 L N 0.008 121.228 121.223 -0.004 0.000 2.479 120 L HA 0.474 4.819 4.340 0.007 0.000 0.249 120 L C 0.948 177.818 176.870 -0.000 0.000 1.178 120 L CA -0.487 54.356 54.840 0.005 0.000 0.811 120 L CB 0.689 42.755 42.059 0.012 0.000 1.187 120 L HN -0.037 nan 8.230 nan 0.000 0.480 121 A N 0.324 123.145 122.820 0.002 0.000 2.705 121 A HA 0.582 4.906 4.320 0.007 0.000 0.294 121 A C 0.320 177.900 177.584 -0.006 0.000 1.039 121 A CA 0.203 52.239 52.037 -0.003 0.000 1.005 121 A CB 0.107 19.108 19.000 0.001 0.000 1.192 121 A HN 0.800 nan 8.150 nan 0.000 0.513 122 G N 1.180 109.974 108.800 -0.010 0.000 3.748 122 G HA2 0.431 4.396 3.960 0.007 0.000 0.292 122 G HA3 0.431 4.396 3.960 0.007 0.000 0.292 122 G C -0.629 174.256 174.900 -0.024 0.000 3.340 122 G CA -0.781 44.310 45.100 -0.015 0.000 0.603 122 G HN 0.569 nan 8.290 nan 0.000 0.290 123 R N 0.238 120.714 120.500 -0.039 0.000 2.393 123 R HA 0.642 4.987 4.340 0.007 0.000 0.310 123 R C 0.820 177.068 176.300 -0.086 0.000 0.968 123 R CA -0.232 55.831 56.100 -0.061 0.000 0.867 123 R CB 1.483 31.740 30.300 -0.072 0.000 1.124 123 R HN 0.221 nan 8.270 nan 0.000 0.450 124 T N -1.294 113.201 114.554 -0.099 0.000 3.057 124 T HA 0.077 4.431 4.350 0.007 0.000 0.254 124 T C 0.602 175.181 174.700 -0.202 0.000 1.094 124 T CA -0.011 62.021 62.100 -0.114 0.000 1.088 124 T CB 0.333 69.155 68.868 -0.077 0.000 0.934 124 T HN 0.271 nan 8.240 nan 0.000 0.497 125 V N 2.431 122.159 119.914 -0.309 0.000 2.311 125 V HA 0.390 4.514 4.120 0.007 0.000 0.275 125 V C -0.010 175.818 176.094 -0.443 0.000 1.022 125 V CA -1.022 60.952 62.300 -0.543 0.000 0.830 125 V CB 0.769 32.013 31.823 -0.966 0.000 1.012 125 V HN 0.441 nan 8.190 nan 0.000 0.452 126 E N 3.176 123.167 120.200 -0.348 0.000 2.414 126 E HA 0.073 4.427 4.350 0.007 0.000 0.263 126 E C 1.314 177.784 176.600 -0.217 0.000 1.000 126 E CA 0.375 56.643 56.400 -0.219 0.000 0.914 126 E CB 1.013 30.618 29.700 -0.157 0.000 0.948 126 E HN 0.687 nan 8.360 nan 0.000 0.444 127 S N 3.649 119.274 115.700 -0.125 0.000 2.381 127 S HA -0.305 4.169 4.470 0.007 0.000 0.230 127 S C 1.735 176.309 174.600 -0.044 0.000 1.052 127 S CA 1.636 59.797 58.200 -0.064 0.000 1.068 127 S CB -0.309 62.879 63.200 -0.020 0.000 0.918 127 S HN 0.543 nan 8.310 nan 0.000 0.448 128 R N 1.750 122.221 120.500 -0.049 0.000 2.119 128 R HA -0.207 4.138 4.340 0.007 0.000 0.246 128 R C 2.361 178.659 176.300 -0.003 0.000 1.146 128 R CA 2.127 58.214 56.100 -0.022 0.000 0.962 128 R CB -0.527 29.755 30.300 -0.030 0.000 0.863 128 R HN 0.775 nan 8.270 nan 0.000 0.442 129 Q N -1.318 118.454 119.800 -0.046 0.000 2.432 129 Q HA 0.231 4.575 4.340 0.007 0.000 0.205 129 Q C 0.455 176.590 176.000 0.225 0.000 0.945 129 Q CA 0.536 56.354 55.803 0.024 0.000 0.924 129 Q CB 0.164 28.859 28.738 -0.072 0.000 1.016 129 Q HN 0.259 nan 8.270 nan 0.000 0.503 135 R N 1.514 122.020 120.500 0.009 0.000 2.159 135 R HA -0.129 4.215 4.340 0.007 0.000 0.237 135 R C 2.108 178.400 176.300 -0.014 0.000 1.131 135 R CA 2.402 58.510 56.100 0.014 0.000 0.982 135 R CB -0.185 30.119 30.300 0.007 0.000 0.868 135 R HN 0.669 nan 8.270 nan 0.000 0.453 136 S N -0.815 114.814 115.700 -0.118 0.000 2.428 136 S HA -0.112 4.363 4.470 0.007 0.000 0.230 136 S C 1.515 176.145 174.600 0.051 0.000 1.014 136 S CA 0.529 58.671 58.200 -0.097 0.000 0.957 136 S CB -0.321 62.749 63.200 -0.216 0.000 0.784 136 S HN 0.378 nan 8.310 nan 0.000 0.499 137 Y N 2.523 122.836 120.300 0.022 0.000 2.201 137 Y HA 0.453 5.004 4.550 0.003 0.000 0.292 137 Y C 1.896 177.802 175.900 0.011 0.000 1.119 137 Y CA -0.082 58.028 58.100 0.016 0.000 1.127 137 Y CB -0.938 37.532 38.460 0.016 0.000 1.019 137 Y HN 0.608 nan 8.280 nan 0.000 0.514 143 E N 3.357 123.580 120.200 0.038 0.000 2.102 143 E HA 0.371 4.725 4.350 0.007 0.000 0.263 143 E C -0.804 175.806 176.600 0.016 0.000 0.894 143 E CA -0.505 55.925 56.400 0.049 0.000 0.746 143 E CB 1.922 31.659 29.700 0.063 0.000 1.129 143 E HN 0.585 nan 8.360 nan 0.000 0.416 144 T N -0.201 114.356 114.554 0.006 0.000 2.829 144 T HA 0.369 4.723 4.350 0.007 0.000 0.282 144 T C -0.033 174.644 174.700 -0.038 0.000 0.990 144 T CA -0.771 61.316 62.100 -0.023 0.000 1.028 144 T CB 1.671 70.521 68.868 -0.030 0.000 0.951 144 T HN 0.152 nan 8.240 nan 0.000 0.460 145 S N 1.816 117.476 115.700 -0.066 0.000 2.594 145 S HA 0.559 5.033 4.470 0.007 0.000 0.322 145 S C 1.183 175.686 174.600 -0.162 0.000 1.085 145 S CA -0.398 57.739 58.200 -0.106 0.000 1.116 145 S CB 0.088 63.229 63.200 -0.098 0.000 0.979 145 S HN 1.010 nan 8.310 nan 0.000 0.465 146 A N 4.525 127.228 122.820 -0.196 0.000 2.209 146 A HA 0.077 4.401 4.320 0.007 0.000 0.212 146 A C 1.847 179.106 177.584 -0.541 0.000 1.158 146 A CA 0.988 52.863 52.037 -0.271 0.000 0.742 146 A CB -0.199 18.679 19.000 -0.205 0.000 0.790 146 A HN 0.763 nan 8.150 nan 0.000 0.472 147 K N -0.781 119.271 120.400 -0.579 0.000 2.352 147 K HA -0.018 4.306 4.320 0.007 0.000 0.194 147 K C 1.658 178.034 176.600 -0.374 0.000 1.038 147 K CA 1.291 57.065 56.287 -0.855 0.000 1.023 147 K CB 0.199 32.337 32.500 -0.603 0.000 0.840 147 K HN 0.549 nan 8.250 nan 0.000 0.519 148 T N -2.947 111.472 114.554 -0.225 0.000 3.056 148 T HA 0.203 4.557 4.350 0.007 0.000 0.243 148 T C 0.771 175.416 174.700 -0.091 0.000 0.995 148 T CA 0.006 62.038 62.100 -0.113 0.000 1.091 148 T CB 0.269 69.091 68.868 -0.076 0.000 0.990 148 T HN 0.232 nan 8.240 nan 0.000 0.464 149 R N 0.153 120.584 120.500 -0.114 0.000 3.220 149 R HA -0.071 4.273 4.340 0.007 0.000 0.440 149 R C -0.188 176.065 176.300 -0.078 0.000 0.998 149 R CA 0.237 56.278 56.100 -0.097 0.000 0.951 149 R CB -1.671 28.587 30.300 -0.071 0.000 1.793 149 R HN 0.638 nan 8.270 nan 0.000 0.474 153 E N -0.118 119.895 120.200 -0.310 0.000 2.340 153 E HA -0.015 4.340 4.350 0.007 0.000 0.198 153 E C 1.409 177.826 176.600 -0.306 0.000 0.961 153 E CA 0.658 56.713 56.400 -0.575 0.000 0.905 153 E CB 0.259 29.521 29.700 -0.731 0.000 0.884 153 E HN 0.465 nan 8.360 nan 0.000 0.491 154 D N 1.363 121.689 120.400 -0.124 0.000 2.144 154 D HA -0.113 4.531 4.640 0.007 0.000 0.199 154 D C 1.823 178.121 176.300 -0.004 0.000 0.984 154 D CA 1.365 55.348 54.000 -0.028 0.000 0.834 154 D CB 0.092 40.880 40.800 -0.021 0.000 0.955 154 D HN 0.155 nan 8.370 nan 0.000 0.465 155 A N -0.331 122.486 122.820 -0.006 0.000 1.832 155 A HA -0.066 4.258 4.320 0.007 0.000 0.214 155 A C 2.213 179.819 177.584 0.036 0.000 1.204 155 A CA 0.880 52.925 52.037 0.015 0.000 0.606 155 A CB -1.190 17.829 19.000 0.032 0.000 0.849 155 A HN 0.213 nan 8.150 nan 0.000 0.445 156 F N -0.448 119.411 119.950 -0.150 0.000 2.010 156 F HA -0.082 4.450 4.527 0.009 0.000 0.296 156 F C 1.298 177.092 175.800 -0.009 0.000 1.146 156 F CA 0.902 58.830 58.000 -0.120 0.000 1.181 156 F CB -1.037 37.838 39.000 -0.209 0.000 0.965 156 F HN 0.217 nan 8.300 nan 0.000 0.480 160 V N 1.213 121.071 119.914 -0.094 0.000 2.287 160 V HA -0.257 3.867 4.120 0.007 0.000 0.248 160 V C 2.550 178.556 176.094 -0.146 0.000 1.053 160 V CA 2.534 64.702 62.300 -0.220 0.000 1.027 160 V CB -0.690 30.892 31.823 -0.401 0.000 0.646 160 V HN 0.382 nan 8.190 nan 0.000 0.447 161 R N -0.320 120.132 120.500 -0.080 0.000 2.117 161 R HA -0.192 4.152 4.340 0.007 0.000 0.243 161 R C 2.319 178.618 176.300 -0.002 0.000 1.143 161 R CA 1.612 57.693 56.100 -0.032 0.000 0.968 161 R CB -0.315 29.981 30.300 -0.007 0.000 0.863 161 R HN 0.573 nan 8.270 nan 0.000 0.444 162 E N 0.639 120.841 120.200 0.002 0.000 2.047 162 E HA -0.148 4.206 4.350 0.007 0.000 0.191 162 E C 2.124 178.749 176.600 0.040 0.000 0.987 162 E CA 0.950 57.362 56.400 0.021 0.000 0.799 162 E CB -0.203 29.508 29.700 0.019 0.000 0.752 162 E HN 0.390 nan 8.360 nan 0.000 0.449 163 I N 0.989 121.590 120.570 0.050 0.000 2.185 163 I HA -0.324 3.850 4.170 0.007 0.000 0.246 163 I C 2.470 178.657 176.117 0.116 0.000 1.088 163 I CA 1.394 62.756 61.300 0.103 0.000 1.347 163 I CB -0.395 37.716 38.000 0.185 0.000 1.041 163 I HN 0.009 nan 8.210 nan 0.000 0.415 164 R N 0.358 120.922 120.500 0.107 0.000 2.237 164 R HA -0.054 4.291 4.340 0.007 0.000 0.219 164 R C 0.430 176.768 176.300 0.062 0.000 1.080 164 R CA 0.691 56.854 56.100 0.104 0.000 0.995 164 R CB -0.088 30.263 30.300 0.084 0.000 0.875 164 R HN 0.506 nan 8.270 nan 0.000 0.462 165 Q N -0.646 119.183 119.800 0.048 0.000 2.932 165 Q HA 0.241 4.586 4.340 0.007 0.000 0.248 165 Q C -0.794 175.229 176.000 0.037 0.000 0.982 165 Q CA -0.266 55.560 55.803 0.038 0.000 0.730 165 Q CB 1.587 30.343 28.738 0.029 0.000 1.249 165 Q HN 0.433 nan 8.270 nan 0.000 0.476 166 H N 0.000 119.095 119.070 0.041 0.000 2.539 166 H HA 0.000 4.560 4.556 0.007 0.000 0.296 166 H CA 0.000 56.071 56.048 0.038 0.000 1.023 166 H CB 0.000 nan 29.762 nan 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496