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 3hse_1_A DATA FIRST_RESID 3 DATA SEQUENCE GSHMYLSKQL CFLFYVSSKE IIKKYTNYLK EYDLTYTGYI VLMAIENDEX DATA SEQUENCE XNIKKLGERV FLDSGTLTPL LKKLXXKDYX XXXXXXXXXX XXXXXXTEQG DATA SEQUENCE KAIKSPLAEI SVKVFNEFNI SEREASDIIN NLRNFVS 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 3 G C 0.000 174.976 174.900 0.126 0.000 0.946 3 G CA 0.000 45.158 45.100 0.096 0.000 0.502 4 S N 0.008 115.758 115.700 0.082 0.000 2.368 4 S HA -0.132 4.333 4.470 -0.007 0.000 0.225 4 S C 1.897 176.528 174.600 0.052 0.000 1.030 4 S CA 2.358 60.589 58.200 0.052 0.000 0.999 4 S CB -0.748 62.402 63.200 -0.084 0.000 0.844 4 S HN 0.587 nan 8.310 nan 0.000 0.459 5 H N 0.292 119.420 119.070 0.097 0.000 2.387 5 H HA 0.162 4.714 4.556 -0.007 0.000 0.299 5 H C 2.179 177.555 175.328 0.081 0.000 1.090 5 H CA 1.797 57.893 56.048 0.080 0.000 1.332 5 H CB -0.270 29.525 29.762 0.056 0.000 1.386 5 H HN 0.358 nan 8.280 nan 0.000 0.516 6 M N -0.727 118.994 119.600 0.203 0.000 2.132 6 M HA -0.175 4.301 4.480 -0.007 0.000 0.263 6 M C 1.872 178.244 176.300 0.119 0.000 1.065 6 M CA 1.375 56.758 55.300 0.138 0.000 1.122 6 M CB -0.098 32.575 32.600 0.122 0.000 1.365 6 M HN 0.292 nan 8.290 nan 0.000 0.411 7 Y N 0.671 120.996 120.300 0.042 0.000 2.097 7 Y HA -0.254 4.292 4.550 -0.007 0.000 0.282 7 Y C 1.728 177.651 175.900 0.038 0.000 1.152 7 Y CA 2.012 60.127 58.100 0.026 0.000 1.136 7 Y CB -0.504 37.959 38.460 0.006 0.000 0.975 7 Y HN 0.167 nan 8.280 nan 0.000 0.498 8 L N -0.941 120.256 121.223 -0.044 0.000 2.083 8 L HA -0.240 4.096 4.340 -0.007 0.000 0.209 8 L C 2.483 179.322 176.870 -0.052 0.000 1.083 8 L CA 1.468 56.255 54.840 -0.088 0.000 0.752 8 L CB -0.753 41.329 42.059 0.039 0.000 0.899 8 L HN 0.145 nan 8.230 nan 0.000 0.433 9 S N -0.320 115.390 115.700 0.017 0.000 2.348 9 S HA -0.222 4.244 4.470 -0.007 0.000 0.221 9 S C 1.928 176.547 174.600 0.032 0.000 1.033 9 S CA 1.275 59.511 58.200 0.061 0.000 1.010 9 S CB -0.212 63.035 63.200 0.078 0.000 0.891 9 S HN 0.300 nan 8.310 nan 0.000 0.442 10 K N 0.957 121.340 120.400 -0.030 0.000 2.000 10 K HA -0.224 4.092 4.320 -0.007 0.000 0.218 10 K C 2.401 178.977 176.600 -0.040 0.000 1.053 10 K CA 1.636 57.893 56.287 -0.049 0.000 0.946 10 K CB -0.231 32.195 32.500 -0.123 0.000 0.723 10 K HN 0.213 nan 8.250 nan 0.000 0.446 11 Q N 0.536 120.229 119.800 -0.178 0.000 2.062 11 Q HA -0.215 4.121 4.340 -0.007 0.000 0.209 11 Q C 2.321 178.342 176.000 0.035 0.000 0.996 11 Q CA 1.619 57.355 55.803 -0.110 0.000 0.859 11 Q CB -0.530 28.050 28.738 -0.264 0.000 0.920 11 Q HN 0.435 nan 8.270 nan 0.000 0.415 12 L N -0.155 121.102 121.223 0.056 0.000 2.042 12 L HA -0.236 4.100 4.340 -0.007 0.000 0.210 12 L C 2.827 179.879 176.870 0.302 0.000 1.076 12 L CA 1.198 56.131 54.840 0.155 0.000 0.749 12 L CB -0.528 41.708 42.059 0.294 0.000 0.893 12 L HN 0.402 nan 8.230 nan 0.000 0.432 13 C N -0.087 119.364 119.300 0.251 0.000 2.418 13 C HA -0.292 4.164 4.460 -0.007 0.000 0.280 13 C C 2.773 177.932 174.990 0.281 0.000 1.223 13 C CA 1.138 60.304 59.018 0.247 0.000 1.736 13 C CB -0.990 26.842 27.740 0.154 0.000 2.056 13 C HN 0.580 nan 8.230 nan 0.000 0.459 14 F N 1.320 121.318 119.950 0.080 0.000 2.065 14 F HA -0.130 4.393 4.527 -0.007 0.000 0.298 14 F C 2.072 177.940 175.800 0.113 0.000 1.112 14 F CA 2.111 60.166 58.000 0.091 0.000 1.212 14 F CB -0.751 38.265 39.000 0.026 0.000 0.975 14 F HN 0.255 nan 8.300 nan 0.000 0.476 15 L N -1.382 119.846 121.223 0.009 0.000 2.083 15 L HA -0.247 4.089 4.340 -0.007 0.000 0.209 15 L C 2.465 179.198 176.870 -0.228 0.000 1.083 15 L CA 1.240 55.959 54.840 -0.201 0.000 0.752 15 L CB -0.742 41.197 42.059 -0.199 0.000 0.899 15 L HN 0.108 nan 8.230 nan 0.000 0.433 16 F N -1.385 118.509 119.950 -0.094 0.000 2.146 16 F HA -0.236 4.287 4.527 -0.006 0.000 0.298 16 F C 2.469 178.207 175.800 -0.104 0.000 1.096 16 F CA 1.390 59.316 58.000 -0.123 0.000 1.275 16 F CB -0.703 38.221 39.000 -0.127 0.000 1.008 16 F HN -0.011 nan 8.300 nan 0.000 0.480 17 Y N 0.161 120.486 120.300 0.042 0.000 2.070 17 Y HA -0.233 4.313 4.550 -0.007 0.000 0.279 17 Y C 2.459 178.279 175.900 -0.133 0.000 1.134 17 Y CA 1.723 59.803 58.100 -0.034 0.000 1.113 17 Y CB -0.950 37.499 38.460 -0.019 0.000 0.981 17 Y HN -0.171 nan 8.280 nan 0.000 0.487 18 V N 0.497 120.246 119.914 -0.275 0.000 2.324 18 V HA -0.360 3.756 4.120 -0.007 0.000 0.250 18 V C 2.696 178.598 176.094 -0.320 0.000 1.060 18 V CA 2.462 64.508 62.300 -0.424 0.000 1.042 18 V CB -1.134 30.278 31.823 -0.685 0.000 0.650 18 V HN 0.727 nan 8.190 nan 0.000 0.450 19 S N 0.431 115.976 115.700 -0.259 0.000 2.368 19 S HA -0.177 4.289 4.470 -0.007 0.000 0.224 19 S C 2.073 176.569 174.600 -0.173 0.000 1.029 19 S CA 1.567 59.644 58.200 -0.206 0.000 0.988 19 S CB -0.704 62.354 63.200 -0.237 0.000 0.838 19 S HN 0.743 nan 8.310 nan 0.000 0.462 20 S N 1.434 117.033 115.700 -0.168 0.000 2.515 20 S HA 0.112 4.578 4.470 -0.007 0.000 0.231 20 S C 1.674 176.140 174.600 -0.224 0.000 0.987 20 S CA 0.128 58.239 58.200 -0.149 0.000 0.936 20 S CB -0.310 62.832 63.200 -0.096 0.000 0.766 20 S HN 0.452 nan 8.310 nan 0.000 0.528 21 K N 1.310 121.532 120.400 -0.296 0.000 2.098 21 K HA 0.113 4.429 4.320 -0.007 0.000 0.203 21 K C 2.046 178.544 176.600 -0.170 0.000 1.051 21 K CA 1.014 57.120 56.287 -0.301 0.000 0.957 21 K CB -0.257 31.994 32.500 -0.415 0.000 0.738 21 K HN 0.558 nan 8.250 nan 0.000 0.447 22 E N 0.932 121.076 120.200 -0.093 0.000 2.072 22 E HA -0.093 4.253 4.350 -0.007 0.000 0.191 22 E C 2.124 178.795 176.600 0.117 0.000 0.985 22 E CA 0.734 57.157 56.400 0.039 0.000 0.801 22 E CB -0.070 29.748 29.700 0.197 0.000 0.750 22 E HN 0.189 nan 8.360 nan 0.000 0.452 23 I N 0.941 121.576 120.570 0.109 0.000 2.113 23 I HA -0.289 3.877 4.170 -0.007 0.000 0.238 23 I C 2.319 178.402 176.117 -0.057 0.000 1.070 23 I CA 1.132 62.481 61.300 0.081 0.000 1.332 23 I CB -0.217 37.787 38.000 0.005 0.000 1.044 23 I HN 0.101 nan 8.210 nan 0.000 0.402 24 I N 0.681 121.084 120.570 -0.278 0.000 2.208 24 I HA -0.353 3.813 4.170 -0.007 0.000 0.245 24 I C 2.593 178.576 176.117 -0.223 0.000 1.097 24 I CA 1.472 62.457 61.300 -0.527 0.000 1.363 24 I CB -0.576 37.043 38.000 -0.635 0.000 1.051 24 I HN 0.244 nan 8.210 nan 0.000 0.413 25 K N 1.730 122.038 120.400 -0.153 0.000 2.113 25 K HA -0.230 4.086 4.320 -0.007 0.000 0.208 25 K C 2.029 178.579 176.600 -0.084 0.000 1.047 25 K CA 1.677 57.902 56.287 -0.103 0.000 0.928 25 K CB 0.020 32.463 32.500 -0.096 0.000 0.716 25 K HN 0.293 nan 8.250 nan 0.000 0.446 26 K N -0.927 119.417 120.400 -0.092 0.000 2.167 26 K HA -0.095 4.221 4.320 -0.007 0.000 0.203 26 K C 1.987 178.552 176.600 -0.058 0.000 1.052 26 K CA 1.073 57.294 56.287 -0.110 0.000 0.956 26 K CB -0.081 32.297 32.500 -0.202 0.000 0.735 26 K HN 0.171 nan 8.250 nan 0.000 0.451 27 Y N 1.544 121.780 120.300 -0.107 0.000 2.314 27 Y HA -0.171 4.375 4.550 -0.006 0.000 0.293 27 Y C 2.540 178.425 175.900 -0.024 0.000 1.129 27 Y CA 1.229 59.281 58.100 -0.080 0.000 1.201 27 Y CB -0.397 38.012 38.460 -0.085 0.000 0.999 27 Y HN 0.030 nan 8.280 nan 0.000 0.541 28 T N 0.271 114.888 114.554 0.105 0.000 2.665 28 T HA -0.239 4.107 4.350 -0.007 0.000 0.268 28 T C 1.683 176.403 174.700 0.033 0.000 1.035 28 T CA 1.691 63.827 62.100 0.060 0.000 1.151 28 T CB -0.353 68.517 68.868 0.004 0.000 0.862 28 T HN 0.386 nan 8.240 nan 0.000 0.438 29 N N 0.478 119.165 118.700 -0.022 0.000 2.022 29 N HA -0.092 4.644 4.740 -0.007 0.000 0.195 29 N C 1.784 177.242 175.510 -0.087 0.000 1.063 29 N CA 1.503 54.488 53.050 -0.110 0.000 0.851 29 N CB -0.811 37.529 38.487 -0.245 0.000 1.050 29 N HN 0.388 nan 8.380 nan 0.000 0.425 30 Y N 1.748 122.015 120.300 -0.055 0.000 2.228 30 Y HA -0.088 4.458 4.550 -0.007 0.000 0.285 30 Y C 2.416 178.359 175.900 0.071 0.000 1.178 30 Y CA 0.816 58.901 58.100 -0.025 0.000 1.202 30 Y CB -0.532 37.869 38.460 -0.097 0.000 0.974 30 Y HN 0.095 nan 8.280 nan 0.000 0.527 31 L N -0.401 120.956 121.223 0.223 0.000 2.291 31 L HA -0.199 4.137 4.340 -0.007 0.000 0.214 31 L C 2.115 179.140 176.870 0.259 0.000 1.120 31 L CA 1.020 56.014 54.840 0.257 0.000 0.799 31 L CB -0.453 41.703 42.059 0.162 0.000 0.925 31 L HN 0.176 nan 8.230 nan 0.000 0.446 32 K N 0.338 120.821 120.400 0.137 0.000 2.218 32 K HA -0.217 4.099 4.320 -0.007 0.000 0.205 32 K C 1.793 178.427 176.600 0.057 0.000 1.046 32 K CA 1.315 57.652 56.287 0.083 0.000 0.933 32 K CB -0.121 32.390 32.500 0.019 0.000 0.728 32 K HN 0.483 nan 8.250 nan 0.000 0.454 33 E N -0.092 120.121 120.200 0.022 0.000 2.058 33 E HA -0.173 4.173 4.350 -0.007 0.000 0.194 33 E C 0.285 176.731 176.600 -0.256 0.000 0.997 33 E CA 1.259 57.547 56.400 -0.187 0.000 0.801 33 E CB -0.173 29.304 29.700 -0.372 0.000 0.746 33 E HN 0.307 nan 8.360 nan 0.000 0.450 34 Y N 0.184 120.563 120.300 0.132 0.000 2.392 34 Y HA 0.162 4.708 4.550 -0.006 0.000 0.323 34 Y C 0.704 176.718 175.900 0.190 0.000 1.291 34 Y CA -0.916 57.309 58.100 0.209 0.000 1.345 34 Y CB 0.524 39.070 38.460 0.143 0.000 1.320 34 Y HN -0.214 nan 8.280 nan 0.000 0.518 35 D N 1.427 122.085 120.400 0.431 0.000 3.110 35 D HA 0.227 4.863 4.640 -0.007 0.000 0.254 35 D C -1.073 175.383 176.300 0.261 0.000 1.283 35 D CA 0.223 54.386 54.000 0.273 0.000 0.944 35 D CB -0.768 40.161 40.800 0.216 0.000 1.066 35 D HN 0.390 nan 8.370 nan 0.000 0.496 36 L N 0.150 121.513 121.223 0.233 0.000 2.334 36 L HA 0.510 4.846 4.340 -0.007 0.000 0.270 36 L C 0.921 177.871 176.870 0.133 0.000 1.018 36 L CA -0.822 54.105 54.840 0.146 0.000 0.811 36 L CB 1.990 44.091 42.059 0.070 0.000 1.271 36 L HN 0.040 nan 8.230 nan 0.000 0.443 37 T N -3.251 111.368 114.554 0.108 0.000 2.952 37 T HA 0.213 4.559 4.350 -0.007 0.000 0.286 37 T C 0.731 175.513 174.700 0.138 0.000 1.024 37 T CA -0.510 61.660 62.100 0.117 0.000 1.029 37 T CB 1.206 70.130 68.868 0.094 0.000 1.094 37 T HN 0.511 nan 8.240 nan 0.000 0.515 38 Y N 2.268 122.581 120.300 0.022 0.000 2.081 38 Y HA -0.214 4.332 4.550 -0.006 0.000 0.280 38 Y C 2.688 178.591 175.900 0.005 0.000 1.163 38 Y CA 2.889 60.976 58.100 -0.022 0.000 1.135 38 Y CB -1.289 37.141 38.460 -0.051 0.000 0.970 38 Y HN 0.887 nan 8.280 nan 0.000 0.498 39 T N -2.347 112.126 114.554 -0.136 0.000 2.746 39 T HA -0.102 4.243 4.350 -0.007 0.000 0.267 39 T C 2.253 176.863 174.700 -0.150 0.000 1.039 39 T CA 1.209 63.174 62.100 -0.225 0.000 1.142 39 T CB -1.475 67.359 68.868 -0.058 0.000 0.866 39 T HN 0.440 nan 8.240 nan 0.000 0.444 40 G N -0.186 108.583 108.800 -0.053 0.000 2.462 40 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.220 40 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.220 40 G C 1.327 176.177 174.900 -0.083 0.000 1.121 40 G CA 0.742 45.816 45.100 -0.042 0.000 0.758 40 G HN 0.613 nan 8.290 nan 0.000 0.559 41 Y N 0.578 120.740 120.300 -0.229 0.000 2.243 41 Y HA 0.116 4.663 4.550 -0.006 0.000 0.293 41 Y C 2.411 178.129 175.900 -0.302 0.000 1.124 41 Y CA 0.701 58.639 58.100 -0.270 0.000 1.159 41 Y CB 0.017 38.336 38.460 -0.234 0.000 1.008 41 Y HN 0.119 nan 8.280 nan 0.000 0.527 42 I N -0.718 119.641 120.570 -0.353 0.000 2.315 42 I HA -0.245 3.921 4.170 -0.007 0.000 0.248 42 I C 2.337 178.274 176.117 -0.299 0.000 1.117 42 I CA 0.980 62.048 61.300 -0.387 0.000 1.404 42 I CB -0.807 36.963 38.000 -0.383 0.000 1.071 42 I HN 0.067 nan 8.210 nan 0.000 0.419 43 V N 0.699 120.475 119.914 -0.230 0.000 2.231 43 V HA -0.333 3.783 4.120 -0.007 0.000 0.248 43 V C 2.451 178.433 176.094 -0.186 0.000 1.054 43 V CA 2.121 64.325 62.300 -0.160 0.000 1.015 43 V CB -0.715 31.041 31.823 -0.111 0.000 0.638 43 V HN 0.356 nan 8.190 nan 0.000 0.444 44 L N -1.239 119.837 121.223 -0.246 0.000 2.012 44 L HA -0.228 4.107 4.340 -0.007 0.000 0.210 44 L C 2.664 179.360 176.870 -0.290 0.000 1.073 44 L CA 1.500 56.184 54.840 -0.259 0.000 0.748 44 L CB -0.701 41.154 42.059 -0.339 0.000 0.891 44 L HN 0.312 nan 8.230 nan 0.000 0.431 45 M N -0.321 119.021 119.600 -0.429 0.000 2.202 45 M HA -0.164 4.312 4.480 -0.007 0.000 0.262 45 M C 2.415 178.588 176.300 -0.210 0.000 1.063 45 M CA 1.877 56.955 55.300 -0.370 0.000 1.097 45 M CB -1.257 31.047 32.600 -0.492 0.000 1.382 45 M HN 0.337 nan 8.290 nan 0.000 0.413 46 A N 0.208 122.918 122.820 -0.183 0.000 1.878 46 A HA -0.019 4.297 4.320 -0.007 0.000 0.213 46 A C 2.005 179.537 177.584 -0.088 0.000 1.192 46 A CA 0.619 52.590 52.037 -0.110 0.000 0.619 46 A CB -0.458 18.489 19.000 -0.088 0.000 0.837 46 A HN 0.333 nan 8.150 nan 0.000 0.446 47 I N 0.621 121.134 120.570 -0.095 0.000 2.502 47 I HA -0.206 3.960 4.170 -0.007 0.000 0.258 47 I C 2.300 178.379 176.117 -0.062 0.000 1.172 47 I CA 1.734 62.992 61.300 -0.069 0.000 1.430 47 I CB -0.921 37.040 38.000 -0.066 0.000 1.086 47 I HN 0.582 nan 8.210 nan 0.000 0.440 48 E N 0.754 120.905 120.200 -0.082 0.000 2.216 48 E HA -0.156 4.190 4.350 -0.007 0.000 0.192 48 E C 1.767 178.335 176.600 -0.054 0.000 0.973 48 E CA 0.416 56.775 56.400 -0.068 0.000 0.851 48 E CB 0.078 29.724 29.700 -0.090 0.000 0.804 48 E HN 0.343 nan 8.360 nan 0.000 0.477 49 N N 0.859 119.524 118.700 -0.059 0.000 2.244 49 N HA -0.149 4.587 4.740 -0.007 0.000 0.183 49 N C 1.385 176.876 175.510 -0.031 0.000 1.016 49 N CA 1.769 54.794 53.050 -0.042 0.000 0.866 49 N CB 0.076 38.537 38.487 -0.042 0.000 0.980 49 N HN 0.247 nan 8.380 nan 0.000 0.430 50 D N -1.157 119.224 120.400 -0.033 0.000 2.805 50 D HA 0.097 4.733 4.640 -0.007 0.000 0.271 50 D C -0.331 175.955 176.300 -0.023 0.000 1.166 50 D CA 0.470 54.455 54.000 -0.025 0.000 1.004 50 D CB 0.216 41.000 40.800 -0.027 0.000 1.136 50 D HN 0.184 nan 8.370 nan 0.000 0.444 55 I N 2.577 123.132 120.570 -0.024 0.000 2.208 55 I HA -0.238 3.928 4.170 -0.007 0.000 0.245 55 I C 1.940 178.037 176.117 -0.034 0.000 1.097 55 I CA 1.236 62.521 61.300 -0.026 0.000 1.363 55 I CB 0.109 38.098 38.000 -0.019 0.000 1.051 55 I HN 0.453 nan 8.210 nan 0.000 0.413 56 K N 0.295 120.674 120.400 -0.036 0.000 2.365 56 K HA -0.120 4.195 4.320 -0.007 0.000 0.197 56 K C 1.930 178.494 176.600 -0.061 0.000 1.042 56 K CA 0.434 56.694 56.287 -0.045 0.000 0.987 56 K CB 0.019 32.496 32.500 -0.039 0.000 0.779 56 K HN 0.264 nan 8.250 nan 0.000 0.484 57 K N 1.161 121.528 120.400 -0.055 0.000 2.365 57 K HA -0.038 4.277 4.320 -0.007 0.000 0.197 57 K C 1.891 178.448 176.600 -0.071 0.000 1.042 57 K CA 0.267 56.515 56.287 -0.064 0.000 0.987 57 K CB 0.221 32.693 32.500 -0.048 0.000 0.779 57 K HN -0.021 nan 8.250 nan 0.000 0.484 58 L N 0.473 121.661 121.223 -0.059 0.000 2.071 58 L HA 0.185 4.521 4.340 -0.007 0.000 0.201 58 L C 2.159 178.990 176.870 -0.064 0.000 1.076 58 L CA 1.996 56.804 54.840 -0.053 0.000 0.755 58 L CB -1.014 41.021 42.059 -0.040 0.000 0.915 58 L HN 0.184 nan 8.230 nan 0.000 0.445 59 G N -0.923 107.839 108.800 -0.064 0.000 2.581 59 G HA2 -0.296 3.659 3.960 -0.007 0.000 0.223 59 G HA3 -0.296 3.659 3.960 -0.007 0.000 0.223 59 G C 1.349 176.160 174.900 -0.149 0.000 1.094 59 G CA 1.337 46.393 45.100 -0.072 0.000 0.736 59 G HN 0.588 nan 8.290 nan 0.000 0.588 60 E N -0.865 119.215 120.200 -0.201 0.000 2.079 60 E HA 0.099 4.445 4.350 -0.007 0.000 0.191 60 E C 2.544 178.828 176.600 -0.527 0.000 0.961 60 E CA -0.355 55.814 56.400 -0.384 0.000 0.823 60 E CB -0.101 29.439 29.700 -0.266 0.000 0.789 60 E HN 0.148 nan 8.360 nan 0.000 0.459 61 R N 1.423 121.799 120.500 -0.207 0.000 2.193 61 R HA -0.098 4.238 4.340 -0.007 0.000 0.229 61 R C 1.973 178.391 176.300 0.196 0.000 1.110 61 R CA 1.378 57.467 56.100 -0.018 0.000 0.988 61 R CB 0.172 30.472 30.300 0.001 0.000 0.871 61 R HN 0.207 nan 8.270 nan 0.000 0.458 62 V N -4.951 115.037 119.914 0.124 0.000 3.635 62 V HA 0.254 4.370 4.120 -0.007 0.000 0.266 62 V C 0.329 176.633 176.094 0.350 0.000 1.316 62 V CA -0.129 62.296 62.300 0.209 0.000 1.060 62 V CB -0.434 31.414 31.823 0.043 0.000 0.820 62 V HN 0.164 nan 8.190 nan 0.000 0.447 63 F N -0.336 119.594 119.950 -0.033 0.000 2.860 63 F HA -0.111 4.414 4.527 -0.003 0.000 0.355 63 F C -0.191 175.598 175.800 -0.019 0.000 1.024 63 F CA 0.132 58.119 58.000 -0.022 0.000 1.160 63 F CB -1.326 37.663 39.000 -0.018 0.000 1.422 63 F HN 0.210 nan 8.300 nan 0.000 0.766 64 L N 0.622 121.884 121.223 0.065 0.000 2.434 64 L HA 0.426 4.762 4.340 -0.007 0.000 0.260 64 L C -0.329 176.547 176.870 0.010 0.000 0.983 64 L CA -0.995 53.872 54.840 0.045 0.000 0.820 64 L CB 2.006 44.084 42.059 0.033 0.000 1.361 64 L HN -0.042 nan 8.230 nan 0.000 0.410 65 D N 1.254 121.663 120.400 0.016 0.000 2.383 65 D HA 0.016 4.652 4.640 -0.007 0.000 0.252 65 D C 0.892 177.192 176.300 0.000 0.000 1.166 65 D CA 0.073 54.076 54.000 0.005 0.000 0.879 65 D CB 1.627 42.435 40.800 0.012 0.000 1.164 65 D HN 0.590 nan 8.370 nan 0.000 0.462 66 S N 1.296 116.991 115.700 -0.008 0.000 2.641 66 S HA -0.048 4.418 4.470 -0.007 0.000 0.239 66 S C 1.549 176.148 174.600 -0.001 0.000 0.972 66 S CA 0.227 58.423 58.200 -0.008 0.000 0.954 66 S CB -0.050 63.142 63.200 -0.014 0.000 0.767 66 S HN 0.587 nan 8.310 nan 0.000 0.539 67 G N 0.116 108.918 108.800 0.003 0.000 2.986 67 G HA2 0.221 4.176 3.960 -0.007 0.000 0.213 67 G HA3 0.221 4.176 3.960 -0.007 0.000 0.213 67 G C 0.944 175.850 174.900 0.011 0.000 1.156 67 G CA 0.477 45.581 45.100 0.006 0.000 0.763 67 G HN 0.579 nan 8.290 nan 0.000 0.547 68 T N 0.034 114.595 114.554 0.011 0.000 2.954 68 T HA 0.117 4.463 4.350 -0.007 0.000 0.252 68 T C 1.753 176.461 174.700 0.013 0.000 0.983 68 T CA -0.129 61.981 62.100 0.016 0.000 0.941 68 T CB 0.352 69.233 68.868 0.021 0.000 1.141 68 T HN 0.088 nan 8.240 nan 0.000 0.500 69 L N 2.227 123.454 121.223 0.007 0.000 2.249 69 L HA 0.116 4.452 4.340 -0.007 0.000 0.207 69 L C 2.556 179.428 176.870 0.004 0.000 1.090 69 L CA 1.487 56.329 54.840 0.002 0.000 0.802 69 L CB -0.894 41.161 42.059 -0.006 0.000 0.947 69 L HN 0.300 nan 8.230 nan 0.000 0.453 70 T N -1.930 112.627 114.554 0.004 0.000 2.635 70 T HA -0.136 4.209 4.350 -0.007 0.000 0.267 70 T C -0.280 174.427 174.700 0.011 0.000 1.040 70 T CA 1.514 63.618 62.100 0.005 0.000 1.156 70 T CB -2.148 66.723 68.868 0.005 0.000 0.863 70 T HN 0.231 nan 8.240 nan 0.000 0.430 71 P HA -0.036 nan 4.420 nan 0.000 0.213 71 P C 1.837 179.152 177.300 0.025 0.000 1.170 71 P CA 0.475 63.587 63.100 0.020 0.000 0.898 71 P CB -0.320 31.393 31.700 0.022 0.000 0.787 72 L N -0.596 120.642 121.223 0.024 0.000 1.978 72 L HA -0.216 4.120 4.340 -0.007 0.000 0.218 72 L C 2.329 179.217 176.870 0.031 0.000 1.075 72 L CA 1.907 56.763 54.840 0.027 0.000 0.767 72 L CB -1.540 40.528 42.059 0.014 0.000 0.890 72 L HN -0.100 nan 8.230 nan 0.000 0.434 73 L N -0.974 120.260 121.223 0.019 0.000 2.043 73 L HA -0.304 4.032 4.340 -0.007 0.000 0.212 73 L C 2.599 179.488 176.870 0.031 0.000 1.075 73 L CA 1.763 56.615 54.840 0.020 0.000 0.752 73 L CB -0.649 41.414 42.059 0.007 0.000 0.891 73 L HN 0.361 nan 8.230 nan 0.000 0.432 74 K N 0.281 120.697 120.400 0.027 0.000 1.987 74 K HA -0.226 4.089 4.320 -0.007 0.000 0.216 74 K C 2.027 178.650 176.600 0.038 0.000 1.051 74 K CA 1.607 57.910 56.287 0.026 0.000 0.942 74 K CB -0.260 32.253 32.500 0.021 0.000 0.722 74 K HN 0.238 nan 8.250 nan 0.000 0.444 75 K N 1.181 121.610 120.400 0.048 0.000 1.990 75 K HA -0.174 4.142 4.320 -0.007 0.000 0.225 75 K C 1.393 178.050 176.600 0.095 0.000 1.053 75 K CA 1.290 57.617 56.287 0.067 0.000 0.982 75 K CB -0.975 31.573 32.500 0.081 0.000 0.734 75 K HN 0.036 nan 8.250 nan 0.000 0.448 80 D N -1.861 118.477 120.400 -0.103 0.000 2.978 80 D HA -0.169 4.467 4.640 -0.007 0.000 0.205 80 D C 0.209 176.504 176.300 -0.009 0.000 1.093 80 D CA 1.376 55.339 54.000 -0.063 0.000 1.006 80 D CB -1.945 38.801 40.800 -0.089 0.000 1.116 80 D HN 0.630 nan 8.370 nan 0.000 0.419 100 E N 0.864 121.083 120.200 0.031 0.000 2.127 100 E HA 0.057 4.403 4.350 -0.007 0.000 0.191 100 E C 2.184 178.809 176.600 0.041 0.000 0.964 100 E CA 1.556 57.974 56.400 0.029 0.000 0.832 100 E CB -0.069 29.645 29.700 0.022 0.000 0.790 100 E HN 0.779 nan 8.360 nan 0.000 0.465 101 Q N -1.056 118.775 119.800 0.051 0.000 2.389 101 Q HA 0.104 4.440 4.340 -0.007 0.000 0.204 101 Q C 1.783 177.850 176.000 0.112 0.000 0.944 101 Q CA 1.107 56.953 55.803 0.071 0.000 0.908 101 Q CB -0.127 28.647 28.738 0.061 0.000 1.002 101 Q HN 0.092 nan 8.270 nan 0.000 0.493 102 G N 1.555 110.423 108.800 0.113 0.000 2.448 102 G HA2 -0.130 3.825 3.960 -0.007 0.000 0.218 102 G HA3 -0.130 3.825 3.960 -0.007 0.000 0.218 102 G C 1.313 176.256 174.900 0.071 0.000 1.135 102 G CA 0.336 45.516 45.100 0.133 0.000 0.784 102 G HN 0.246 nan 8.290 nan 0.000 0.543 103 K N 0.498 120.930 120.400 0.054 0.000 2.076 103 K HA 0.210 4.526 4.320 -0.007 0.000 0.204 103 K C 2.874 179.500 176.600 0.043 0.000 1.051 103 K CA 0.787 57.094 56.287 0.034 0.000 0.949 103 K CB -0.116 32.400 32.500 0.026 0.000 0.726 103 K HN 0.198 nan 8.250 nan 0.000 0.443 104 A N 1.466 124.320 122.820 0.056 0.000 2.019 104 A HA -0.099 4.217 4.320 -0.007 0.000 0.219 104 A C 1.939 179.572 177.584 0.081 0.000 1.164 104 A CA 1.001 53.074 52.037 0.060 0.000 0.644 104 A CB -0.427 18.608 19.000 0.059 0.000 0.805 104 A HN 0.340 nan 8.150 nan 0.000 0.449 105 I N -1.457 119.176 120.570 0.105 0.000 3.793 105 I HA 0.012 4.178 4.170 -0.007 0.000 0.315 105 I C 1.518 177.691 176.117 0.093 0.000 1.275 105 I CA 0.279 61.666 61.300 0.145 0.000 1.214 105 I CB -0.125 38.013 38.000 0.231 0.000 1.018 105 I HN 0.224 nan 8.210 nan 0.000 0.439 106 K N 0.025 120.456 120.400 0.051 0.000 2.209 106 K HA -0.100 4.216 4.320 -0.007 0.000 0.204 106 K C 2.047 178.663 176.600 0.026 0.000 1.048 106 K CA 1.365 57.660 56.287 0.012 0.000 0.940 106 K CB 0.024 32.524 32.500 0.000 0.000 0.729 106 K HN 0.239 nan 8.250 nan 0.000 0.451 107 S N 0.419 116.150 115.700 0.051 0.000 2.406 107 S HA 0.035 4.501 4.470 -0.007 0.000 0.224 107 S C -1.184 173.465 174.600 0.082 0.000 1.030 107 S CA 0.512 58.746 58.200 0.056 0.000 0.958 107 S CB -0.371 62.859 63.200 0.050 0.000 0.811 107 S HN 0.117 nan 8.310 nan 0.000 0.489 108 P HA -0.004 nan 4.420 nan 0.000 0.218 108 P C 1.284 178.692 177.300 0.180 0.000 1.149 108 P CA 0.748 63.949 63.100 0.168 0.000 0.817 108 P CB -0.019 31.824 31.700 0.239 0.000 0.785 109 L N -0.705 120.587 121.223 0.116 0.000 1.970 109 L HA -0.230 4.106 4.340 -0.007 0.000 0.212 109 L C 2.510 179.483 176.870 0.171 0.000 1.071 109 L CA 1.889 56.766 54.840 0.061 0.000 0.751 109 L CB -1.371 40.648 42.059 -0.065 0.000 0.889 109 L HN -0.050 nan 8.230 nan 0.000 0.432 110 A N -0.027 122.856 122.820 0.106 0.000 1.903 110 A HA -0.302 4.014 4.320 -0.007 0.000 0.219 110 A C 2.086 179.746 177.584 0.127 0.000 1.191 110 A CA 2.252 54.361 52.037 0.119 0.000 0.638 110 A CB -0.727 18.313 19.000 0.066 0.000 0.823 110 A HN 0.529 nan 8.150 nan 0.000 0.451 111 E N -0.578 119.673 120.200 0.086 0.000 2.209 111 E HA -0.173 4.173 4.350 -0.007 0.000 0.196 111 E C 1.733 178.310 176.600 -0.038 0.000 0.993 111 E CA 1.106 57.528 56.400 0.037 0.000 0.819 111 E CB -0.359 29.363 29.700 0.036 0.000 0.745 111 E HN 0.746 nan 8.360 nan 0.000 0.477 112 I N 0.698 121.256 120.570 -0.020 0.000 2.208 112 I HA -0.295 3.871 4.170 -0.007 0.000 0.245 112 I C 2.237 178.175 176.117 -0.297 0.000 1.097 112 I CA 0.958 62.126 61.300 -0.219 0.000 1.363 112 I CB -0.128 37.799 38.000 -0.122 0.000 1.051 112 I HN -0.005 nan 8.210 nan 0.000 0.413 113 S N 0.024 115.743 115.700 0.033 0.000 2.399 113 S HA -0.123 4.343 4.470 -0.007 0.000 0.231 113 S C 2.057 176.733 174.600 0.128 0.000 1.022 113 S CA 1.192 59.498 58.200 0.176 0.000 0.983 113 S CB -0.217 63.271 63.200 0.480 0.000 0.803 113 S HN 0.252 nan 8.310 nan 0.000 0.480 114 V N 1.816 121.758 119.914 0.046 0.000 2.323 114 V HA -0.081 4.035 4.120 -0.007 0.000 0.244 114 V C 2.429 178.470 176.094 -0.087 0.000 1.041 114 V CA 1.222 63.544 62.300 0.038 0.000 1.025 114 V CB -0.451 31.382 31.823 0.017 0.000 0.656 114 V HN 0.283 nan 8.190 nan 0.000 0.451 115 K N 0.237 120.473 120.400 -0.272 0.000 2.063 115 K HA -0.107 4.209 4.320 -0.007 0.000 0.208 115 K C 2.122 178.450 176.600 -0.454 0.000 1.048 115 K CA 1.167 57.182 56.287 -0.453 0.000 0.928 115 K CB -0.793 31.109 32.500 -0.998 0.000 0.713 115 K HN 0.391 nan 8.250 nan 0.000 0.442 116 V N 0.540 120.104 119.914 -0.583 0.000 2.244 116 V HA -0.193 3.923 4.120 -0.007 0.000 0.244 116 V C 2.113 178.013 176.094 -0.323 0.000 1.042 116 V CA 1.601 63.545 62.300 -0.593 0.000 1.006 116 V CB -0.533 30.596 31.823 -1.156 0.000 0.641 116 V HN 0.067 nan 8.190 nan 0.000 0.446 117 F N 0.643 120.595 119.950 0.004 0.000 2.451 117 F HA -0.053 4.470 4.527 -0.007 0.000 0.299 117 F C 2.211 178.110 175.800 0.165 0.000 1.101 117 F CA 0.828 58.946 58.000 0.196 0.000 1.436 117 F CB -0.661 38.397 39.000 0.096 0.000 1.074 117 F HN 0.197 nan 8.300 nan 0.000 0.553 118 N N 0.306 119.096 118.700 0.149 0.000 2.409 118 N HA -0.101 4.634 4.740 -0.007 0.000 0.179 118 N C 1.358 176.882 175.510 0.023 0.000 1.032 118 N CA 0.664 53.764 53.050 0.084 0.000 0.898 118 N CB -0.209 38.292 38.487 0.023 0.000 0.971 118 N HN 0.421 nan 8.380 nan 0.000 0.441 119 E N -0.870 119.283 120.200 -0.078 0.000 2.511 119 E HA -0.027 4.319 4.350 -0.007 0.000 0.196 119 E C 0.218 176.616 176.600 -0.337 0.000 1.066 119 E CA 0.264 56.525 56.400 -0.231 0.000 0.871 119 E CB -0.011 29.471 29.700 -0.364 0.000 0.863 119 E HN 0.310 nan 8.360 nan 0.000 0.520 120 F N 0.681 120.629 119.950 -0.004 0.000 2.664 120 F HA 0.149 4.672 4.527 -0.007 0.000 0.303 120 F C 0.283 176.091 175.800 0.013 0.000 1.092 120 F CA -0.422 57.583 58.000 0.008 0.000 1.305 120 F CB 0.101 39.129 39.000 0.046 0.000 1.054 120 F HN -0.179 nan 8.300 nan 0.000 0.565 121 N N 2.340 121.115 118.700 0.125 0.000 2.678 121 N HA -0.229 4.506 4.740 -0.007 0.000 0.268 121 N C -0.479 175.087 175.510 0.092 0.000 1.010 121 N CA 1.040 54.138 53.050 0.081 0.000 0.784 121 N CB -1.272 37.240 38.487 0.041 0.000 0.905 121 N HN 0.514 nan 8.380 nan 0.000 0.552 122 I N -3.040 117.594 120.570 0.106 0.000 2.693 122 I HA 0.581 4.747 4.170 -0.007 0.000 0.303 122 I C 0.862 177.007 176.117 0.047 0.000 1.025 122 I CA -1.072 60.271 61.300 0.073 0.000 1.086 122 I CB 2.146 40.190 38.000 0.072 0.000 1.268 122 I HN 0.125 nan 8.210 nan 0.000 0.440 123 S N 2.424 118.140 115.700 0.027 0.000 2.608 123 S HA 0.176 4.642 4.470 -0.007 0.000 0.261 123 S C 0.584 175.189 174.600 0.009 0.000 1.314 123 S CA -0.138 58.072 58.200 0.017 0.000 0.992 123 S CB 1.056 64.263 63.200 0.010 0.000 0.935 123 S HN 0.783 nan 8.310 nan 0.000 0.564 124 E N 0.281 120.484 120.200 0.004 0.000 2.427 124 E HA 0.003 4.349 4.350 -0.007 0.000 0.196 124 E C 2.096 178.689 176.600 -0.012 0.000 1.028 124 E CA 0.532 56.929 56.400 -0.005 0.000 0.864 124 E CB 0.000 29.699 29.700 -0.002 0.000 0.813 124 E HN 0.617 nan 8.360 nan 0.000 0.514 125 R N 0.688 121.183 120.500 -0.008 0.000 2.052 125 R HA 0.031 4.367 4.340 -0.007 0.000 0.224 125 R C 2.031 178.321 176.300 -0.016 0.000 1.149 125 R CA 0.994 57.088 56.100 -0.010 0.000 0.962 125 R CB -0.279 30.018 30.300 -0.005 0.000 0.856 125 R HN 0.098 nan 8.270 nan 0.000 0.433 126 E N 1.454 121.646 120.200 -0.014 0.000 2.097 126 E HA -0.231 4.115 4.350 -0.007 0.000 0.196 126 E C 2.145 178.722 176.600 -0.038 0.000 1.000 126 E CA 1.299 57.687 56.400 -0.021 0.000 0.804 126 E CB -0.236 29.456 29.700 -0.013 0.000 0.740 126 E HN 0.405 nan 8.360 nan 0.000 0.454 127 A N 1.502 124.299 122.820 -0.039 0.000 1.892 127 A HA -0.266 4.049 4.320 -0.007 0.000 0.218 127 A C 2.368 179.903 177.584 -0.081 0.000 1.188 127 A CA 2.319 54.313 52.037 -0.071 0.000 0.631 127 A CB -0.747 18.216 19.000 -0.061 0.000 0.822 127 A HN 0.366 nan 8.150 nan 0.000 0.447 128 S N -0.506 115.163 115.700 -0.053 0.000 2.428 128 S HA -0.119 4.347 4.470 -0.007 0.000 0.230 128 S C 1.395 175.975 174.600 -0.034 0.000 1.014 128 S CA 1.078 59.251 58.200 -0.045 0.000 0.957 128 S CB -0.376 62.807 63.200 -0.029 0.000 0.784 128 S HN 0.535 nan 8.310 nan 0.000 0.499 129 D N 2.223 122.605 120.400 -0.030 0.000 2.084 129 D HA -0.011 4.625 4.640 -0.007 0.000 0.194 129 D C 1.959 178.247 176.300 -0.020 0.000 0.990 129 D CA 1.301 55.290 54.000 -0.018 0.000 0.826 129 D CB -0.372 40.417 40.800 -0.018 0.000 0.971 129 D HN 0.431 nan 8.370 nan 0.000 0.453 130 I N 1.112 121.655 120.570 -0.044 0.000 2.248 130 I HA -0.265 3.901 4.170 -0.007 0.000 0.248 130 I C 2.453 178.552 176.117 -0.029 0.000 1.107 130 I CA 0.842 62.110 61.300 -0.054 0.000 1.373 130 I CB -0.220 37.718 38.000 -0.104 0.000 1.055 130 I HN -0.011 nan 8.210 nan 0.000 0.418 131 I N 0.616 121.160 120.570 -0.044 0.000 2.315 131 I HA -0.251 3.915 4.170 -0.007 0.000 0.248 131 I C 2.131 178.256 176.117 0.012 0.000 1.117 131 I CA 1.104 62.388 61.300 -0.028 0.000 1.404 131 I CB -0.522 37.448 38.000 -0.050 0.000 1.071 131 I HN 0.312 nan 8.210 nan 0.000 0.419 132 N N 1.122 119.829 118.700 0.012 0.000 2.188 132 N HA -0.137 4.599 4.740 -0.007 0.000 0.184 132 N C 1.466 177.012 175.510 0.059 0.000 1.018 132 N CA 1.337 54.403 53.050 0.026 0.000 0.858 132 N CB -0.498 37.998 38.487 0.016 0.000 0.989 132 N HN 0.513 nan 8.380 nan 0.000 0.426 133 N N 0.551 119.300 118.700 0.081 0.000 2.148 133 N HA 0.078 4.814 4.740 -0.007 0.000 0.186 133 N C 1.573 177.257 175.510 0.289 0.000 1.031 133 N CA 0.334 53.479 53.050 0.159 0.000 0.848 133 N CB -0.046 38.520 38.487 0.133 0.000 1.005 133 N HN 0.051 nan 8.380 nan 0.000 0.427 134 L N 0.985 122.341 121.223 0.222 0.000 2.447 134 L HA -0.098 4.238 4.340 -0.007 0.000 0.225 134 L C 2.098 179.148 176.870 0.301 0.000 1.148 134 L CA 0.705 55.712 54.840 0.278 0.000 0.808 134 L CB -0.183 41.940 42.059 0.106 0.000 0.928 134 L HN 0.191 nan 8.230 nan 0.000 0.448 135 R N -0.183 120.431 120.500 0.190 0.000 2.093 135 R HA -0.055 4.281 4.340 -0.007 0.000 0.224 135 R C 1.880 178.224 176.300 0.074 0.000 1.101 135 R CA 1.001 57.168 56.100 0.111 0.000 0.979 135 R CB -0.187 30.145 30.300 0.054 0.000 0.877 135 R HN 0.446 nan 8.270 nan 0.000 0.441 136 N N 0.494 119.208 118.700 0.022 0.000 2.503 136 N HA -0.174 4.562 4.740 -0.007 0.000 0.189 136 N C 0.394 175.661 175.510 -0.404 0.000 1.048 136 N CA 1.164 54.086 53.050 -0.212 0.000 0.905 136 N CB -0.122 38.161 38.487 -0.339 0.000 0.951 136 N HN 0.233 nan 8.380 nan 0.000 0.446 137 F N -0.555 119.385 119.950 -0.018 0.000 2.668 137 F HA 0.250 4.773 4.527 -0.007 0.000 0.297 137 F C 1.523 177.289 175.800 -0.057 0.000 1.124 137 F CA -0.270 57.694 58.000 -0.060 0.000 1.353 137 F CB 0.540 39.470 39.000 -0.117 0.000 0.992 137 F HN -0.187 nan 8.300 nan 0.000 0.524 138 V N -1.973 117.977 119.914 0.060 0.000 3.264 138 V HA 0.150 4.266 4.120 -0.007 0.000 0.262 138 V C 0.816 176.926 176.094 0.027 0.000 1.616 138 V CA 0.623 62.954 62.300 0.052 0.000 1.033 138 V CB 0.219 32.075 31.823 0.054 0.000 0.865 138 V HN 0.242 nan 8.190 nan 0.000 0.420 139 S N 0.000 115.696 115.700 -0.007 0.000 2.498 139 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 139 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 139 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 139 S HN 0.000 nan 8.310 nan 0.000 0.517