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 3jrn_1_A DATA FIRST_RESID 7 DATA SEQUENCE TKYDVFLSFR GHDTRHNFIS FLYKELVRRS IRTFKDDKXX XXXXXXXXXX DATA SEQUENCE XXPIEVSRFA VVVVSENYAA SSWCLDELVT IMDFEKKGSI TVMPIFYGVE DATA SEQUENCE PNHVRWQTGV LAEQFKKHAS REDPEKVLKW RQALTNFAQL SGDCSGDDDS DATA SEQUENCE KLVDKIANEI SNKKT 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.656 174.700 -0.073 0.000 1.109 7 T CA 0.000 62.067 62.100 -0.055 0.000 1.349 7 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 8 K N 0.242 120.574 120.400 -0.113 0.000 2.366 8 K HA 0.180 4.500 4.320 0.000 0.000 0.198 8 K C -0.625 175.690 176.600 -0.476 0.000 1.044 8 K CA 0.960 57.070 56.287 -0.295 0.000 0.973 8 K CB 0.172 32.457 32.500 -0.358 0.000 0.767 8 K HN 0.345 nan 8.250 nan 0.000 0.475 9 Y N -0.424 119.911 120.300 0.057 0.000 2.470 9 Y HA 0.124 4.675 4.550 0.000 0.000 0.341 9 Y C 0.264 176.237 175.900 0.121 0.000 1.021 9 Y CA -1.300 56.872 58.100 0.121 0.000 1.025 9 Y CB 1.766 40.339 38.460 0.188 0.000 1.266 9 Y HN -0.145 nan 8.280 nan 0.000 0.448 10 D N 1.170 121.763 120.400 0.322 0.000 2.249 10 D HA 0.068 4.708 4.640 0.000 0.000 0.205 10 D C -0.293 176.254 176.300 0.412 0.000 0.962 10 D CA 1.238 55.416 54.000 0.296 0.000 0.860 10 D CB 0.820 41.784 40.800 0.273 0.000 0.955 10 D HN 0.130 nan 8.370 nan 0.000 0.505 11 V N 1.041 121.190 119.914 0.391 0.000 2.733 11 V HA 0.255 4.375 4.120 0.000 0.000 0.306 11 V C -1.191 175.117 176.094 0.358 0.000 1.084 11 V CA -0.991 61.536 62.300 0.378 0.000 0.905 11 V CB 2.613 34.596 31.823 0.268 0.000 1.010 11 V HN -0.090 nan 8.190 nan 0.000 0.424 12 F N 5.793 125.888 119.950 0.242 0.000 2.411 12 F HA 0.692 5.220 4.527 0.001 0.000 0.352 12 F C -0.589 175.355 175.800 0.239 0.000 1.123 12 F CA -0.627 57.509 58.000 0.227 0.000 1.044 12 F CB 1.073 40.189 39.000 0.193 0.000 1.135 12 F HN 0.338 nan 8.300 nan 0.000 0.461 13 L N 5.763 126.724 121.223 -0.437 0.000 2.257 13 L HA 0.370 4.710 4.340 0.000 0.000 0.290 13 L C 0.052 176.784 176.870 -0.229 0.000 1.044 13 L CA -0.544 54.201 54.840 -0.158 0.000 0.810 13 L CB 1.272 43.322 42.059 -0.015 0.000 1.193 13 L HN 0.607 nan 8.230 nan 0.000 0.425 14 S N 4.468 120.237 115.700 0.115 0.000 2.449 14 S HA 0.827 5.297 4.470 0.000 0.000 0.310 14 S C -0.732 174.076 174.600 0.348 0.000 1.096 14 S CA -0.461 57.852 58.200 0.188 0.000 1.095 14 S CB 0.387 63.808 63.200 0.368 0.000 1.007 14 S HN 0.420 nan 8.310 nan 0.000 0.474 15 F N 1.610 121.662 119.950 0.171 0.000 2.741 15 F HA 0.664 5.191 4.527 0.001 0.000 0.311 15 F C -1.071 174.827 175.800 0.163 0.000 1.149 15 F CA -1.407 56.715 58.000 0.204 0.000 0.930 15 F CB 0.866 39.891 39.000 0.042 0.000 1.312 15 F HN 0.423 nan 8.300 nan 0.000 0.450 16 R N 1.522 122.229 120.500 0.345 0.000 2.235 16 R HA 0.507 4.847 4.340 0.000 0.000 0.338 16 R C 1.028 177.476 176.300 0.246 0.000 1.087 16 R CA 0.303 56.490 56.100 0.144 0.000 0.948 16 R CB 0.556 30.975 30.300 0.198 0.000 1.099 16 R HN 0.974 nan 8.270 nan 0.000 0.483 17 G N 2.599 111.480 108.800 0.135 0.000 2.574 17 G HA2 -0.421 3.539 3.960 0.000 0.000 0.220 17 G HA3 -0.421 3.539 3.960 0.000 0.000 0.220 17 G C 1.212 176.175 174.900 0.105 0.000 1.173 17 G CA 1.430 46.658 45.100 0.213 0.000 0.772 17 G HN 0.888 nan 8.290 nan 0.000 0.585 18 H N 0.977 120.066 119.070 0.033 0.000 2.394 18 H HA -0.089 4.467 4.556 0.000 0.000 0.297 18 H C 1.932 177.299 175.328 0.065 0.000 1.113 18 H CA 2.230 58.301 56.048 0.040 0.000 1.277 18 H CB -0.062 29.724 29.762 0.040 0.000 1.370 18 H HN 0.327 nan 8.280 nan 0.000 0.506 19 D N -1.427 118.949 120.400 -0.039 0.000 2.197 19 D HA -0.046 4.594 4.640 0.000 0.000 0.212 19 D C 1.928 178.215 176.300 -0.023 0.000 0.963 19 D CA 2.155 56.119 54.000 -0.060 0.000 0.864 19 D CB -0.231 40.630 40.800 0.101 0.000 1.009 19 D HN 0.619 nan 8.370 nan 0.000 0.479 20 T N -2.382 112.177 114.554 0.008 0.000 3.003 20 T HA 0.187 4.537 4.350 0.000 0.000 0.261 20 T C 1.627 176.223 174.700 -0.174 0.000 1.003 20 T CA -0.366 61.694 62.100 -0.067 0.000 0.917 20 T CB 0.910 69.703 68.868 -0.124 0.000 1.084 20 T HN -0.079 nan 8.240 nan 0.000 0.522 21 R N 1.071 121.453 120.500 -0.196 0.000 2.094 21 R HA -0.191 4.150 4.340 0.000 0.000 0.239 21 R C 1.853 177.923 176.300 -0.383 0.000 1.137 21 R CA 2.067 57.935 56.100 -0.388 0.000 0.943 21 R CB -0.375 29.705 30.300 -0.367 0.000 0.850 21 R HN 0.484 nan 8.270 nan 0.000 0.433 22 H N -0.545 118.470 119.070 -0.092 0.000 2.551 22 H HA 0.019 4.575 4.556 0.001 0.000 0.266 22 H C 0.796 176.066 175.328 -0.096 0.000 0.977 22 H CA 1.191 57.178 56.048 -0.103 0.000 1.163 22 H CB -0.005 29.721 29.762 -0.060 0.000 1.381 22 H HN 0.542 nan 8.280 nan 0.000 0.581 23 N N -0.685 118.038 118.700 0.038 0.000 2.690 23 N HA -0.052 4.688 4.740 0.000 0.000 0.187 23 N C 1.462 177.094 175.510 0.204 0.000 1.295 23 N CA -0.387 52.749 53.050 0.144 0.000 1.100 23 N CB -0.755 37.854 38.487 0.203 0.000 1.336 23 N HN -0.092 nan 8.380 nan 0.000 0.458 24 F N 1.188 121.153 119.950 0.024 0.000 2.087 24 F HA -0.089 4.438 4.527 0.000 0.000 0.299 24 F C 1.857 177.597 175.800 -0.100 0.000 1.100 24 F CA 1.477 59.453 58.000 -0.041 0.000 1.226 24 F CB -0.225 38.511 39.000 -0.441 0.000 0.983 24 F HN 0.164 nan 8.300 nan 0.000 0.479 25 I N 0.342 120.759 120.570 -0.255 0.000 2.286 25 I HA -0.253 3.917 4.170 0.000 0.000 0.248 25 I C 2.701 178.594 176.117 -0.373 0.000 1.115 25 I CA 1.703 62.721 61.300 -0.469 0.000 1.392 25 I CB -1.853 35.649 38.000 -0.829 0.000 1.065 25 I HN 0.342 nan 8.210 nan 0.000 0.418 26 S N 0.910 116.423 115.700 -0.312 0.000 2.383 26 S HA -0.147 4.323 4.470 0.000 0.000 0.227 26 S C 2.028 176.447 174.600 -0.302 0.000 1.026 26 S CA 0.909 58.926 58.200 -0.304 0.000 0.981 26 S CB -0.881 62.102 63.200 -0.363 0.000 0.818 26 S HN 0.283 nan 8.310 nan 0.000 0.472 27 F N 1.301 121.127 119.950 -0.208 0.000 2.163 27 F HA 0.210 4.737 4.527 0.000 0.000 0.297 27 F C 2.187 177.823 175.800 -0.274 0.000 1.094 27 F CA 0.555 58.427 58.000 -0.212 0.000 1.290 27 F CB -0.760 38.108 39.000 -0.220 0.000 1.017 27 F HN 0.228 nan 8.300 nan 0.000 0.483 28 L N -0.823 120.245 121.223 -0.259 0.000 2.046 28 L HA -0.237 4.103 4.340 0.000 0.000 0.208 28 L C 2.247 179.033 176.870 -0.141 0.000 1.077 28 L CA 1.801 56.460 54.840 -0.302 0.000 0.747 28 L CB -1.239 40.513 42.059 -0.513 0.000 0.896 28 L HN 0.235 nan 8.230 nan 0.000 0.432 29 Y N 0.561 120.713 120.300 -0.246 0.000 2.181 29 Y HA -0.284 4.266 4.550 0.000 0.000 0.288 29 Y C 2.715 178.538 175.900 -0.128 0.000 1.146 29 Y CA 2.412 60.402 58.100 -0.184 0.000 1.164 29 Y CB -0.266 38.063 38.460 -0.218 0.000 0.982 29 Y HN 0.277 nan 8.280 nan 0.000 0.515 30 K N -0.020 120.321 120.400 -0.097 0.000 2.032 30 K HA -0.285 4.035 4.320 0.000 0.000 0.209 30 K C 2.112 178.618 176.600 -0.157 0.000 1.048 30 K CA 1.995 58.197 56.287 -0.141 0.000 0.927 30 K CB -0.264 32.197 32.500 -0.065 0.000 0.712 30 K HN 0.248 nan 8.250 nan 0.000 0.441 31 E N 0.897 121.032 120.200 -0.107 0.000 2.110 31 E HA -0.127 4.223 4.350 0.000 0.000 0.193 31 E C 1.963 178.493 176.600 -0.118 0.000 0.988 31 E CA 1.169 57.516 56.400 -0.089 0.000 0.804 31 E CB -0.166 29.494 29.700 -0.066 0.000 0.745 31 E HN 0.359 nan 8.360 nan 0.000 0.458 32 L N -0.675 120.455 121.223 -0.156 0.000 2.017 32 L HA -0.160 4.181 4.340 0.000 0.000 0.208 32 L C 2.405 179.170 176.870 -0.175 0.000 1.073 32 L CA 0.995 55.749 54.840 -0.143 0.000 0.745 32 L CB -0.561 41.419 42.059 -0.131 0.000 0.894 32 L HN 0.069 nan 8.230 nan 0.000 0.432 33 V N 0.031 119.758 119.914 -0.311 0.000 2.407 33 V HA -0.301 3.819 4.120 0.000 0.000 0.248 33 V C 2.687 178.689 176.094 -0.153 0.000 1.055 33 V CA 1.933 64.064 62.300 -0.281 0.000 1.049 33 V CB -0.768 30.790 31.823 -0.442 0.000 0.662 33 V HN 0.478 nan 8.190 nan 0.000 0.455 34 R N 0.556 120.974 120.500 -0.136 0.000 2.083 34 R HA -0.142 4.198 4.340 0.000 0.000 0.237 34 R C 2.194 178.459 176.300 -0.058 0.000 1.137 34 R CA 1.595 57.645 56.100 -0.082 0.000 0.951 34 R CB -0.198 30.061 30.300 -0.069 0.000 0.851 34 R HN 0.372 nan 8.270 nan 0.000 0.434 35 R N 0.341 120.806 120.500 -0.058 0.000 2.325 35 R HA 0.087 4.427 4.340 0.000 0.000 0.214 35 R C -0.050 176.234 176.300 -0.026 0.000 0.961 35 R CA 0.569 56.648 56.100 -0.036 0.000 1.086 35 R CB 0.278 30.558 30.300 -0.034 0.000 1.037 35 R HN 0.231 nan 8.270 nan 0.000 0.493 36 S N 0.258 115.937 115.700 -0.035 0.000 3.561 36 S HA -0.153 4.318 4.470 0.000 0.000 0.318 36 S C 0.151 174.752 174.600 0.001 0.000 1.181 36 S CA 0.521 58.709 58.200 -0.019 0.000 0.916 36 S CB -1.296 61.900 63.200 -0.007 0.000 0.966 36 S HN 0.365 nan 8.310 nan 0.000 0.550 37 I N 1.643 122.209 120.570 -0.007 0.000 2.312 37 I HA 0.215 4.386 4.170 0.000 0.000 0.291 37 I C 0.880 177.032 176.117 0.058 0.000 1.031 37 I CA -0.285 61.036 61.300 0.036 0.000 1.293 37 I CB 0.785 38.802 38.000 0.027 0.000 1.403 37 I HN 0.129 nan 8.210 nan 0.000 0.484 38 R N 5.270 125.841 120.500 0.119 0.000 2.343 38 R HA 0.154 4.494 4.340 0.000 0.000 0.326 38 R C -0.174 176.322 176.300 0.326 0.000 1.055 38 R CA 0.115 56.334 56.100 0.199 0.000 0.961 38 R CB 0.357 30.760 30.300 0.171 0.000 0.978 38 R HN 0.757 nan 8.270 nan 0.000 0.443 39 T N 1.556 116.301 114.554 0.318 0.000 2.893 39 T HA 0.451 4.801 4.350 0.000 0.000 0.291 39 T C -0.998 173.883 174.700 0.302 0.000 1.028 39 T CA -0.780 61.507 62.100 0.312 0.000 0.995 39 T CB 1.250 70.239 68.868 0.201 0.000 1.051 39 T HN 0.400 nan 8.240 nan 0.000 0.470 40 F N 2.829 122.707 119.950 -0.120 0.000 2.495 40 F HA 0.722 5.249 4.527 0.001 0.000 0.327 40 F C -0.625 175.007 175.800 -0.281 0.000 1.103 40 F CA -0.762 57.016 58.000 -0.370 0.000 0.949 40 F CB 1.520 39.974 39.000 -0.911 0.000 1.142 40 F HN 0.918 nan 8.300 nan 0.000 0.457 41 K N 3.968 123.643 120.400 -1.209 0.000 2.588 41 K HA 0.390 4.711 4.320 0.000 0.000 0.250 41 K C -1.754 174.248 176.600 -0.996 0.000 0.972 41 K CA -0.910 54.870 56.287 -0.845 0.000 0.821 41 K CB 1.656 33.883 32.500 -0.456 0.000 1.249 41 K HN 0.579 nan 8.250 nan 0.000 0.442 42 D N 1.456 121.430 120.400 -0.709 0.000 2.363 42 D HA 0.112 4.753 4.640 0.000 0.000 0.240 42 D C -0.589 175.566 176.300 -0.242 0.000 1.236 42 D CA 0.232 53.996 54.000 -0.393 0.000 0.927 42 D CB 0.556 41.286 40.800 -0.118 0.000 1.150 42 D HN 0.490 nan 8.370 nan 0.000 0.458 43 D N -0.663 119.646 120.400 -0.152 0.000 2.529 43 D HA 0.219 4.859 4.640 0.000 0.000 0.273 43 D C 0.410 176.668 176.300 -0.070 0.000 1.197 43 D CA -0.680 53.259 54.000 -0.101 0.000 1.070 43 D CB 0.522 41.276 40.800 -0.076 0.000 1.134 43 D HN 0.168 nan 8.370 nan 0.000 0.590 60 I N 0.915 121.240 120.570 -0.409 0.000 2.252 60 I HA -0.181 3.990 4.170 0.000 0.000 0.245 60 I C 2.129 178.069 176.117 -0.295 0.000 1.102 60 I CA 1.254 62.235 61.300 -0.531 0.000 1.385 60 I CB -0.029 37.671 38.000 -0.499 0.000 1.064 60 I HN 0.102 nan 8.210 nan 0.000 0.414 61 E N 0.006 120.020 120.200 -0.310 0.000 2.204 61 E HA -0.171 4.179 4.350 0.000 0.000 0.195 61 E C 1.867 178.305 176.600 -0.271 0.000 0.990 61 E CA 0.955 57.077 56.400 -0.462 0.000 0.821 61 E CB 0.060 29.511 29.700 -0.416 0.000 0.750 61 E HN 0.280 nan 8.360 nan 0.000 0.477 62 V N 0.776 120.603 119.914 -0.145 0.000 3.514 62 V HA 0.064 4.184 4.120 0.000 0.000 0.301 62 V C -0.219 175.896 176.094 0.036 0.000 1.346 62 V CA 0.157 62.422 62.300 -0.057 0.000 1.156 62 V CB 0.417 32.230 31.823 -0.016 0.000 1.029 62 V HN -0.021 nan 8.190 nan 0.000 0.428 63 S N 0.015 115.732 115.700 0.029 0.000 2.475 63 S HA 0.428 4.899 4.470 0.000 0.000 0.298 63 S C 0.827 175.441 174.600 0.023 0.000 1.119 63 S CA -0.544 57.736 58.200 0.134 0.000 1.085 63 S CB 1.985 65.329 63.200 0.240 0.000 1.028 63 S HN 0.502 nan 8.310 nan 0.000 0.489 64 R N 1.172 121.666 120.500 -0.011 0.000 2.075 64 R HA 0.132 4.472 4.340 0.000 0.000 0.226 64 R C -0.647 175.429 176.300 -0.374 0.000 1.114 64 R CA 1.161 57.105 56.100 -0.261 0.000 0.972 64 R CB 0.111 30.167 30.300 -0.406 0.000 0.869 64 R HN 0.520 nan 8.270 nan 0.000 0.437 65 F N -0.643 119.394 119.950 0.146 0.000 2.561 65 F HA 0.596 5.123 4.527 0.001 0.000 0.321 65 F C -0.363 175.571 175.800 0.224 0.000 1.065 65 F CA -1.213 56.880 58.000 0.155 0.000 0.934 65 F CB 2.130 41.210 39.000 0.133 0.000 1.215 65 F HN -0.088 nan 8.300 nan 0.000 0.471 66 A N 2.069 125.159 122.820 0.450 0.000 2.466 66 A HA 0.669 4.989 4.320 0.000 0.000 0.291 66 A C -1.517 176.275 177.584 0.346 0.000 1.234 66 A CA -0.578 51.718 52.037 0.432 0.000 0.752 66 A CB 0.487 19.722 19.000 0.392 0.000 1.153 66 A HN 0.494 nan 8.150 nan 0.000 0.458 67 V N 3.567 123.655 119.914 0.291 0.000 2.368 67 V HA 0.256 4.376 4.120 0.000 0.000 0.266 67 V C -0.099 176.123 176.094 0.213 0.000 1.045 67 V CA -0.210 62.211 62.300 0.202 0.000 0.899 67 V CB 1.173 33.080 31.823 0.141 0.000 1.006 67 V HN 0.572 nan 8.190 nan 0.000 0.470 68 V N 6.364 126.402 119.914 0.206 0.000 2.328 68 V HA 0.295 4.415 4.120 0.000 0.000 0.278 68 V C 0.066 176.183 176.094 0.038 0.000 1.021 68 V CA -0.575 61.810 62.300 0.142 0.000 0.838 68 V CB 1.631 33.518 31.823 0.107 0.000 0.999 68 V HN 0.582 nan 8.190 nan 0.000 0.447 69 V N 6.177 126.111 119.914 0.033 0.000 2.299 69 V HA 0.191 4.311 4.120 0.000 0.000 0.255 69 V C 0.275 176.273 176.094 -0.160 0.000 1.100 69 V CA -0.380 61.908 62.300 -0.019 0.000 0.938 69 V CB 1.168 33.032 31.823 0.067 0.000 1.139 69 V HN 0.623 nan 8.190 nan 0.000 0.490 70 V N 5.821 125.566 119.914 -0.282 0.000 2.372 70 V HA 0.256 4.377 4.120 0.000 0.000 0.261 70 V C 0.823 176.927 176.094 0.016 0.000 1.055 70 V CA 0.094 62.164 62.300 -0.382 0.000 0.930 70 V CB 0.807 32.432 31.823 -0.329 0.000 1.031 70 V HN 0.984 nan 8.190 nan 0.000 0.479 71 S N 2.831 118.611 115.700 0.134 0.000 2.758 71 S HA 0.376 4.846 4.470 0.000 0.000 0.292 71 S C 1.125 175.860 174.600 0.225 0.000 1.131 71 S CA -0.412 57.928 58.200 0.233 0.000 0.997 71 S CB 1.368 64.719 63.200 0.253 0.000 1.111 71 S HN 0.700 nan 8.310 nan 0.000 0.552 72 E N 0.824 121.144 120.200 0.200 0.000 2.114 72 E HA -0.242 4.109 4.350 0.000 0.000 0.199 72 E C 0.707 177.406 176.600 0.164 0.000 1.008 72 E CA 1.603 58.102 56.400 0.165 0.000 0.810 72 E CB -0.174 29.606 29.700 0.134 0.000 0.739 72 E HN 0.620 nan 8.360 nan 0.000 0.456 73 N N -0.746 118.063 118.700 0.182 0.000 2.214 73 N HA -0.031 4.709 4.740 0.000 0.000 0.214 73 N C 0.629 176.222 175.510 0.140 0.000 1.132 73 N CA -0.021 53.118 53.050 0.148 0.000 0.856 73 N CB 0.188 38.779 38.487 0.174 0.000 1.020 73 N HN 0.277 nan 8.380 nan 0.000 0.509 74 Y N 2.301 122.631 120.300 0.050 0.000 2.097 74 Y HA -0.199 4.352 4.550 0.000 0.000 0.282 74 Y C 2.305 178.169 175.900 -0.060 0.000 1.152 74 Y CA 2.035 60.137 58.100 0.003 0.000 1.136 74 Y CB -0.071 38.397 38.460 0.014 0.000 0.975 74 Y HN 0.111 nan 8.280 nan 0.000 0.498 75 A N -0.096 122.843 122.820 0.198 0.000 2.172 75 A HA 0.056 4.376 4.320 0.000 0.000 0.216 75 A C 2.166 179.707 177.584 -0.072 0.000 1.154 75 A CA 1.150 53.220 52.037 0.054 0.000 0.701 75 A CB -1.180 17.953 19.000 0.222 0.000 0.789 75 A HN 0.576 nan 8.150 nan 0.000 0.465 76 A N -0.771 122.004 122.820 -0.075 0.000 2.119 76 A HA 0.200 4.521 4.320 0.000 0.000 0.216 76 A C 1.468 178.943 177.584 -0.181 0.000 1.152 76 A CA 1.011 52.953 52.037 -0.158 0.000 0.708 76 A CB -0.301 18.640 19.000 -0.099 0.000 0.805 76 A HN 0.477 nan 8.150 nan 0.000 0.460 77 S N 0.000 115.564 115.700 -0.226 0.000 2.422 77 S HA 0.336 4.807 4.470 0.000 0.000 0.298 77 S C 1.352 175.598 174.600 -0.590 0.000 1.118 77 S CA 0.095 58.110 58.200 -0.309 0.000 1.083 77 S CB 0.859 63.921 63.200 -0.230 0.000 0.971 77 S HN 0.599 nan 8.310 nan 0.000 0.478 78 S N 4.578 119.800 115.700 -0.796 0.000 2.399 78 S HA -0.120 4.350 4.470 0.000 0.000 0.231 78 S C 1.322 175.402 174.600 -0.867 0.000 1.022 78 S CA 0.644 58.132 58.200 -1.187 0.000 0.983 78 S CB -0.736 61.862 63.200 -1.003 0.000 0.803 78 S HN 0.922 nan 8.310 nan 0.000 0.480 79 W N 0.965 122.120 121.300 -0.240 0.000 2.381 79 W HA 0.024 4.684 4.660 0.000 0.000 0.301 79 W C 2.731 179.089 176.519 -0.267 0.000 1.205 79 W CA 0.248 57.486 57.345 -0.177 0.000 1.285 79 W CB -1.016 28.359 29.460 -0.143 0.000 1.133 79 W HN 0.327 nan 8.180 nan 0.000 0.521 80 C N 0.165 119.290 119.300 -0.292 0.000 2.440 80 C HA -0.131 4.330 4.460 0.000 0.000 0.278 80 C C 2.632 177.312 174.990 -0.516 0.000 1.295 80 C CA 0.622 59.291 59.018 -0.581 0.000 1.738 80 C CB -1.409 25.619 27.740 -1.187 0.000 1.987 80 C HN 0.339 nan 8.230 nan 0.000 0.492 81 L N 0.571 121.435 121.223 -0.597 0.000 2.141 81 L HA -0.127 4.213 4.340 0.000 0.000 0.209 81 L C 2.209 178.967 176.870 -0.187 0.000 1.094 81 L CA 1.313 55.810 54.840 -0.573 0.000 0.763 81 L CB -0.712 40.454 42.059 -1.489 0.000 0.908 81 L HN 0.324 nan 8.230 nan 0.000 0.437 82 D N -0.096 120.282 120.400 -0.037 0.000 2.144 82 D HA -0.211 4.429 4.640 0.000 0.000 0.200 82 D C 2.022 178.380 176.300 0.096 0.000 0.978 82 D CA 1.080 55.199 54.000 0.197 0.000 0.833 82 D CB 0.090 41.031 40.800 0.234 0.000 0.961 82 D HN 0.373 nan 8.370 nan 0.000 0.470 83 E N -0.039 120.190 120.200 0.049 0.000 2.072 83 E HA -0.153 4.198 4.350 0.000 0.000 0.191 83 E C 2.053 178.697 176.600 0.072 0.000 0.985 83 E CA 0.380 56.820 56.400 0.067 0.000 0.801 83 E CB -0.031 29.725 29.700 0.093 0.000 0.750 83 E HN 0.051 nan 8.360 nan 0.000 0.452 84 L N 0.310 121.576 121.223 0.071 0.000 2.083 84 L HA -0.122 4.218 4.340 0.000 0.000 0.209 84 L C 2.156 179.055 176.870 0.050 0.000 1.083 84 L CA 1.269 56.144 54.840 0.059 0.000 0.752 84 L CB -0.335 41.749 42.059 0.041 0.000 0.899 84 L HN 0.056 nan 8.230 nan 0.000 0.433 85 V N -0.846 119.113 119.914 0.075 0.000 2.358 85 V HA -0.267 3.853 4.120 0.000 0.000 0.246 85 V C 2.450 178.511 176.094 -0.055 0.000 1.047 85 V CA 2.096 64.432 62.300 0.060 0.000 1.035 85 V CB -0.880 31.017 31.823 0.123 0.000 0.658 85 V HN 0.529 nan 8.190 nan 0.000 0.452 86 T N 0.374 114.874 114.554 -0.089 0.000 2.684 86 T HA -0.156 4.194 4.350 0.000 0.000 0.267 86 T C 1.823 176.329 174.700 -0.323 0.000 1.036 86 T CA 1.864 63.798 62.100 -0.276 0.000 1.148 86 T CB -0.269 68.496 68.868 -0.171 0.000 0.863 86 T HN 0.334 nan 8.240 nan 0.000 0.436 87 I N 0.618 121.152 120.570 -0.060 0.000 2.179 87 I HA -0.161 4.009 4.170 0.000 0.000 0.242 87 I C 2.467 178.643 176.117 0.097 0.000 1.088 87 I CA 1.036 62.386 61.300 0.082 0.000 1.357 87 I CB -0.302 37.777 38.000 0.132 0.000 1.051 87 I HN 0.209 nan 8.210 nan 0.000 0.409 88 M N -0.245 119.394 119.600 0.065 0.000 2.229 88 M HA -0.161 4.319 4.480 0.000 0.000 0.264 88 M C 1.647 177.974 176.300 0.045 0.000 1.063 88 M CA 1.525 56.882 55.300 0.094 0.000 1.114 88 M CB -1.232 31.435 32.600 0.111 0.000 1.387 88 M HN 0.150 nan 8.290 nan 0.000 0.420 89 D N -0.302 120.061 120.400 -0.061 0.000 2.224 89 D HA -0.072 4.569 4.640 0.000 0.000 0.205 89 D C 1.803 178.093 176.300 -0.017 0.000 0.965 89 D CA 0.960 54.901 54.000 -0.098 0.000 0.852 89 D CB -0.101 40.561 40.800 -0.230 0.000 0.947 89 D HN 0.212 nan 8.370 nan 0.000 0.494 90 F N 1.034 120.997 119.950 0.021 0.000 2.234 90 F HA 0.027 4.555 4.527 0.000 0.000 0.296 90 F C 2.340 178.152 175.800 0.020 0.000 1.089 90 F CA 0.369 58.373 58.000 0.007 0.000 1.343 90 F CB -0.423 38.569 39.000 -0.014 0.000 1.040 90 F HN -0.071 nan 8.300 nan 0.000 0.498 91 E N 1.067 121.404 120.200 0.229 0.000 2.110 91 E HA -0.227 4.123 4.350 0.000 0.000 0.193 91 E C 2.172 178.843 176.600 0.119 0.000 0.988 91 E CA 0.966 57.461 56.400 0.158 0.000 0.804 91 E CB -0.146 29.648 29.700 0.157 0.000 0.745 91 E HN 0.344 nan 8.360 nan 0.000 0.458 92 K N 0.831 121.296 120.400 0.108 0.000 2.097 92 K HA -0.142 4.178 4.320 0.000 0.000 0.206 92 K C 1.676 178.321 176.600 0.075 0.000 1.049 92 K CA 1.630 57.965 56.287 0.080 0.000 0.933 92 K CB -0.028 32.510 32.500 0.063 0.000 0.717 92 K HN 0.009 nan 8.250 nan 0.000 0.442 93 K N -1.010 119.446 120.400 0.095 0.000 2.500 93 K HA 0.171 4.491 4.320 0.000 0.000 0.206 93 K C 0.572 177.211 176.600 0.064 0.000 1.034 93 K CA 0.438 56.772 56.287 0.079 0.000 1.179 93 K CB 0.481 33.038 32.500 0.096 0.000 0.884 93 K HN 0.186 nan 8.250 nan 0.000 0.493 94 G N 1.063 109.902 108.800 0.064 0.000 2.187 94 G HA2 -0.324 3.637 3.960 0.000 0.000 0.261 94 G HA3 -0.324 3.637 3.960 0.000 0.000 0.261 94 G C 0.697 175.608 174.900 0.018 0.000 1.000 94 G CA 0.670 45.795 45.100 0.041 0.000 0.718 94 G HN 0.419 nan 8.290 nan 0.000 0.519 95 S N -0.926 114.792 115.700 0.030 0.000 2.561 95 S HA 0.453 4.923 4.470 0.000 0.000 0.225 95 S C 0.693 175.256 174.600 -0.063 0.000 0.977 95 S CA 1.012 59.184 58.200 -0.046 0.000 0.926 95 S CB 0.355 63.491 63.200 -0.107 0.000 0.769 95 S HN 0.820 nan 8.310 nan 0.000 0.533 96 I N 0.042 120.619 120.570 0.012 0.000 2.828 96 I HA 0.178 4.348 4.170 0.000 0.000 0.295 96 I C -1.677 174.484 176.117 0.072 0.000 1.459 96 I CA -0.327 60.983 61.300 0.018 0.000 1.015 96 I CB 2.089 40.129 38.000 0.065 0.000 1.345 96 I HN -0.224 nan 8.210 nan 0.000 0.449 97 T N 5.421 120.022 114.554 0.079 0.000 2.743 97 T HA 0.459 4.809 4.350 0.000 0.000 0.292 97 T C -0.556 174.318 174.700 0.290 0.000 0.972 97 T CA -0.318 61.895 62.100 0.188 0.000 0.967 97 T CB 1.192 70.216 68.868 0.260 0.000 0.926 97 T HN 0.237 nan 8.240 nan 0.000 0.459 98 V N 5.507 125.559 119.914 0.231 0.000 2.439 98 V HA 0.420 4.540 4.120 0.000 0.000 0.282 98 V C 0.120 176.313 176.094 0.166 0.000 1.039 98 V CA -0.572 61.871 62.300 0.238 0.000 0.913 98 V CB 1.222 33.198 31.823 0.255 0.000 0.983 98 V HN 0.871 nan 8.190 nan 0.000 0.460 99 M N 7.208 126.904 119.600 0.161 0.000 2.023 99 M HA 0.381 4.861 4.480 0.000 0.000 0.325 99 M C -2.778 173.528 176.300 0.009 0.000 0.963 99 M CA -1.586 53.745 55.300 0.052 0.000 0.928 99 M CB 1.913 34.533 32.600 0.033 0.000 1.429 99 M HN 0.343 nan 8.290 nan 0.000 0.404 100 P HA 0.262 nan 4.420 nan 0.000 0.276 100 P C -0.980 176.086 177.300 -0.390 0.000 1.230 100 P CA -0.176 62.654 63.100 -0.451 0.000 0.776 100 P CB 0.737 31.731 31.700 -1.176 0.000 0.888 101 I N 4.363 124.727 120.570 -0.344 0.000 2.448 101 I HA 0.252 4.422 4.170 0.000 0.000 0.281 101 I C -0.590 175.349 176.117 -0.297 0.000 1.027 101 I CA -0.682 60.486 61.300 -0.220 0.000 1.111 101 I CB 0.424 38.411 38.000 -0.022 0.000 1.236 101 I HN 0.219 nan 8.210 nan 0.000 0.452 102 F N 6.301 126.276 119.950 0.042 0.000 2.405 102 F HA 0.202 4.729 4.527 0.000 0.000 0.358 102 F C 0.183 175.992 175.800 0.016 0.000 1.151 102 F CA -0.438 57.584 58.000 0.038 0.000 1.161 102 F CB 0.178 39.175 39.000 -0.005 0.000 1.245 102 F HN 0.313 nan 8.300 nan 0.000 0.545 103 Y N 2.132 122.429 120.300 -0.006 0.000 2.717 103 Y HA 0.484 5.034 4.550 0.000 0.000 0.329 103 Y C 0.834 176.718 175.900 -0.026 0.000 1.017 103 Y CA -0.286 57.748 58.100 -0.110 0.000 1.275 103 Y CB 0.808 39.112 38.460 -0.259 0.000 1.109 103 Y HN 0.803 nan 8.280 nan 0.000 0.511 104 G N 3.180 111.842 108.800 -0.229 0.000 2.157 104 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 104 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 104 G C -0.675 174.238 174.900 0.022 0.000 0.979 104 G CA 0.222 45.241 45.100 -0.136 0.000 0.650 104 G HN 1.311 nan 8.290 nan 0.000 0.529 105 V N -3.363 116.601 119.914 0.083 0.000 2.760 105 V HA 0.846 4.966 4.120 0.000 0.000 0.309 105 V C -0.145 175.986 176.094 0.061 0.000 1.077 105 V CA -1.737 60.653 62.300 0.149 0.000 0.910 105 V CB 2.088 34.047 31.823 0.226 0.000 1.008 105 V HN 0.121 nan 8.190 nan 0.000 0.424 106 E N 4.171 124.321 120.200 -0.084 0.000 2.383 106 E HA 0.261 4.611 4.350 0.000 0.000 0.264 106 E C -1.926 174.450 176.600 -0.374 0.000 1.050 106 E CA -2.050 54.148 56.400 -0.337 0.000 0.896 106 E CB 1.561 30.842 29.700 -0.699 0.000 0.982 106 E HN 0.535 nan 8.360 nan 0.000 0.424 107 P HA -0.156 nan 4.420 nan 0.000 0.216 107 P C 0.940 177.950 177.300 -0.484 0.000 1.150 107 P CA 1.189 63.693 63.100 -0.992 0.000 0.837 107 P CB 0.210 31.214 31.700 -1.160 0.000 0.786 108 N N -1.044 117.454 118.700 -0.338 0.000 2.309 108 N HA -0.181 4.559 4.740 0.000 0.000 0.182 108 N C 1.547 177.074 175.510 0.029 0.000 1.018 108 N CA 1.358 54.308 53.050 -0.167 0.000 0.876 108 N CB -1.410 37.086 38.487 0.015 0.000 0.972 108 N HN 0.384 nan 8.380 nan 0.000 0.434 109 H N -0.048 119.015 119.070 -0.013 0.000 2.389 109 H HA 0.068 4.624 4.556 0.000 0.000 0.299 109 H C 1.912 177.269 175.328 0.048 0.000 1.081 109 H CA 1.019 57.104 56.048 0.061 0.000 1.345 109 H CB 0.509 30.307 29.762 0.060 0.000 1.393 109 H HN 0.009 nan 8.280 nan 0.000 0.520 110 V N 0.705 120.705 119.914 0.142 0.000 2.379 110 V HA -0.197 3.923 4.120 0.000 0.000 0.245 110 V C 2.416 178.518 176.094 0.012 0.000 1.044 110 V CA 1.488 63.879 62.300 0.152 0.000 1.036 110 V CB -0.379 31.628 31.823 0.306 0.000 0.664 110 V HN 0.331 nan 8.190 nan 0.000 0.453 111 R N -1.015 119.367 120.500 -0.197 0.000 2.096 111 R HA -0.191 4.149 4.340 0.000 0.000 0.235 111 R C 1.753 177.718 176.300 -0.558 0.000 1.127 111 R CA 2.179 57.969 56.100 -0.517 0.000 0.968 111 R CB -0.119 29.609 30.300 -0.954 0.000 0.861 111 R HN 0.650 nan 8.270 nan 0.000 0.440 112 W N -0.211 121.101 121.300 0.020 0.000 3.008 112 W HA 0.266 4.926 4.660 0.000 0.000 0.355 112 W C -0.210 176.275 176.519 -0.057 0.000 1.095 112 W CA -0.700 56.637 57.345 -0.015 0.000 1.738 112 W CB 0.663 30.124 29.460 0.003 0.000 1.091 112 W HN 0.046 nan 8.180 nan 0.000 0.574 113 Q N 0.398 120.255 119.800 0.096 0.000 2.470 113 Q HA -0.185 4.155 4.340 0.000 0.000 0.294 113 Q C 0.417 176.466 176.000 0.082 0.000 1.356 113 Q CA 1.350 57.158 55.803 0.008 0.000 0.805 113 Q CB -2.104 26.430 28.738 -0.340 0.000 1.157 113 Q HN 0.382 nan 8.270 nan 0.000 0.431 114 T N -4.736 109.899 114.554 0.135 0.000 2.864 114 T HA 0.840 5.191 4.350 0.000 0.000 0.276 114 T C 1.207 175.805 174.700 -0.170 0.000 1.006 114 T CA -0.266 61.864 62.100 0.050 0.000 0.970 114 T CB 1.476 70.427 68.868 0.139 0.000 1.420 114 T HN 1.014 nan 8.240 nan 0.000 0.601 115 G N -0.012 108.531 108.800 -0.429 0.000 2.574 115 G HA2 -0.321 3.639 3.960 0.000 0.000 0.286 115 G HA3 -0.321 3.639 3.960 0.000 0.000 0.286 115 G C 1.107 175.854 174.900 -0.254 0.000 1.212 115 G CA 1.847 46.501 45.100 -0.743 0.000 0.979 115 G HN 1.926 nan 8.290 nan 0.000 0.557 116 V N -1.519 118.305 119.914 -0.151 0.000 2.759 116 V HA 0.120 4.240 4.120 0.000 0.000 0.256 116 V C 2.833 178.953 176.094 0.044 0.000 1.080 116 V CA 2.636 64.925 62.300 -0.017 0.000 1.101 116 V CB -0.570 31.274 31.823 0.035 0.000 0.698 116 V HN 0.618 nan 8.190 nan 0.000 0.477 117 L N 1.161 122.436 121.223 0.085 0.000 2.201 117 L HA 0.087 4.427 4.340 0.000 0.000 0.212 117 L C 2.859 179.878 176.870 0.250 0.000 1.105 117 L CA 1.808 56.776 54.840 0.212 0.000 0.775 117 L CB -1.089 41.131 42.059 0.268 0.000 0.913 117 L HN 0.360 nan 8.230 nan 0.000 0.440 118 A N -0.163 122.734 122.820 0.128 0.000 1.865 118 A HA -0.257 4.064 4.320 0.000 0.000 0.217 118 A C 2.275 179.935 177.584 0.127 0.000 1.191 118 A CA 1.944 54.055 52.037 0.123 0.000 0.623 118 A CB -0.551 18.479 19.000 0.049 0.000 0.826 118 A HN 0.481 nan 8.150 nan 0.000 0.444 119 E N -0.454 119.784 120.200 0.064 0.000 2.153 119 E HA -0.224 4.126 4.350 0.000 0.000 0.194 119 E C 2.288 178.881 176.600 -0.012 0.000 0.988 119 E CA 1.342 57.757 56.400 0.025 0.000 0.811 119 E CB -0.193 29.507 29.700 0.001 0.000 0.746 119 E HN 0.757 nan 8.360 nan 0.000 0.466 120 Q N -0.306 119.489 119.800 -0.009 0.000 2.079 120 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 120 Q C 1.765 177.595 176.000 -0.284 0.000 0.974 120 Q CA 1.080 56.777 55.803 -0.177 0.000 0.840 120 Q CB -0.088 28.584 28.738 -0.110 0.000 0.898 120 Q HN 0.260 nan 8.270 nan 0.000 0.430 121 F N 1.125 121.074 119.950 -0.002 0.000 2.325 121 F HA -0.066 4.461 4.527 0.000 0.000 0.299 121 F C 2.309 178.158 175.800 0.082 0.000 1.090 121 F CA 0.876 58.958 58.000 0.136 0.000 1.392 121 F CB 0.115 39.219 39.000 0.173 0.000 1.053 121 F HN -0.056 nan 8.300 nan 0.000 0.521 122 K N 0.857 121.349 120.400 0.153 0.000 2.097 122 K HA -0.232 4.089 4.320 0.000 0.000 0.206 122 K C 2.243 178.860 176.600 0.028 0.000 1.049 122 K CA 1.367 57.709 56.287 0.093 0.000 0.933 122 K CB -0.094 32.438 32.500 0.053 0.000 0.717 122 K HN 0.163 nan 8.250 nan 0.000 0.442 123 K N -0.194 120.161 120.400 -0.075 0.000 2.002 123 K HA -0.181 4.140 4.320 0.000 0.000 0.209 123 K C 2.088 178.638 176.600 -0.083 0.000 1.048 123 K CA 1.518 57.726 56.287 -0.133 0.000 0.930 123 K CB -0.125 32.214 32.500 -0.270 0.000 0.714 123 K HN 0.280 nan 8.250 nan 0.000 0.438 124 H N 0.069 119.104 119.070 -0.057 0.000 2.352 124 H HA -0.111 4.445 4.556 0.000 0.000 0.299 124 H C 2.028 177.394 175.328 0.065 0.000 1.097 124 H CA 1.524 57.567 56.048 -0.007 0.000 1.311 124 H CB -0.488 29.242 29.762 -0.054 0.000 1.377 124 H HN 0.389 nan 8.280 nan 0.000 0.504 125 A N 0.822 123.773 122.820 0.219 0.000 1.978 125 A HA -0.174 4.146 4.320 0.000 0.000 0.220 125 A C 2.589 180.226 177.584 0.089 0.000 1.170 125 A CA 1.963 54.095 52.037 0.158 0.000 0.636 125 A CB -0.566 18.531 19.000 0.162 0.000 0.810 125 A HN 0.529 nan 8.150 nan 0.000 0.448 126 S N -0.571 115.170 115.700 0.067 0.000 2.562 126 S HA 0.007 4.477 4.470 0.000 0.000 0.221 126 S C 1.318 175.938 174.600 0.033 0.000 0.975 126 S CA 0.541 58.764 58.200 0.039 0.000 0.918 126 S CB -0.149 63.065 63.200 0.023 0.000 0.772 126 S HN 0.778 nan 8.310 nan 0.000 0.531 127 R N -0.384 120.144 120.500 0.047 0.000 2.538 127 R HA 0.420 4.760 4.340 0.000 0.000 0.372 127 R C -0.700 175.618 176.300 0.030 0.000 0.950 127 R CA -0.430 55.692 56.100 0.036 0.000 1.168 127 R CB 0.304 30.625 30.300 0.035 0.000 1.542 127 R HN 0.208 nan 8.270 nan 0.000 0.536 128 E N 1.166 121.380 120.200 0.024 0.000 2.392 128 E HA 0.158 4.508 4.350 0.000 0.000 0.269 128 E C -1.351 175.206 176.600 -0.071 0.000 0.924 128 E CA -0.866 55.508 56.400 -0.043 0.000 0.784 128 E CB 1.632 31.279 29.700 -0.088 0.000 1.292 128 E HN -0.014 nan 8.360 nan 0.000 0.447 129 D N 1.495 121.818 120.400 -0.129 0.000 2.458 129 D HA 0.027 4.668 4.640 0.000 0.000 0.243 129 D C -1.662 174.567 176.300 -0.117 0.000 1.146 129 D CA -1.445 52.486 54.000 -0.115 0.000 0.877 129 D CB 1.113 41.828 40.800 -0.142 0.000 1.176 129 D HN -0.047 nan 8.370 nan 0.000 0.461 130 P HA -0.128 nan 4.420 nan 0.000 0.216 130 P C 1.013 178.279 177.300 -0.057 0.000 1.150 130 P CA 1.080 64.160 63.100 -0.033 0.000 0.837 130 P CB 0.262 31.955 31.700 -0.012 0.000 0.786 131 E N -0.370 119.780 120.200 -0.083 0.000 2.152 131 E HA -0.207 4.143 4.350 0.000 0.000 0.192 131 E C 1.969 178.471 176.600 -0.164 0.000 0.983 131 E CA 0.908 57.253 56.400 -0.092 0.000 0.818 131 E CB -0.119 29.533 29.700 -0.080 0.000 0.758 131 E HN -0.093 nan 8.360 nan 0.000 0.467 132 K N 0.084 120.326 120.400 -0.263 0.000 2.057 132 K HA -0.080 4.240 4.320 0.000 0.000 0.206 132 K C 1.812 178.039 176.600 -0.622 0.000 1.050 132 K CA 1.246 57.236 56.287 -0.494 0.000 0.935 132 K CB -0.386 31.743 32.500 -0.617 0.000 0.715 132 K HN 0.025 nan 8.250 nan 0.000 0.439 133 V N 1.212 120.902 119.914 -0.375 0.000 2.343 133 V HA -0.230 3.890 4.120 0.000 0.000 0.247 133 V C 2.299 178.488 176.094 0.158 0.000 1.051 133 V CA 1.767 64.057 62.300 -0.016 0.000 1.036 133 V CB -0.436 31.492 31.823 0.174 0.000 0.654 133 V HN 0.293 nan 8.190 nan 0.000 0.451 134 L N -0.259 120.985 121.223 0.035 0.000 2.141 134 L HA -0.176 4.164 4.340 0.000 0.000 0.209 134 L C 2.585 179.483 176.870 0.048 0.000 1.094 134 L CA 1.469 56.340 54.840 0.051 0.000 0.763 134 L CB -0.476 41.590 42.059 0.013 0.000 0.908 134 L HN 0.294 nan 8.230 nan 0.000 0.437 135 K N -0.312 120.069 120.400 -0.032 0.000 2.057 135 K HA -0.201 4.120 4.320 0.000 0.000 0.207 135 K C 1.904 178.577 176.600 0.122 0.000 1.049 135 K CA 1.445 57.717 56.287 -0.024 0.000 0.931 135 K CB -0.304 32.108 32.500 -0.147 0.000 0.714 135 K HN 0.167 nan 8.250 nan 0.000 0.440 136 W N 1.387 122.728 121.300 0.070 0.000 2.355 136 W HA -0.059 4.601 4.660 0.001 0.000 0.309 136 W C 2.036 178.652 176.519 0.162 0.000 1.206 136 W CA 1.069 58.489 57.345 0.125 0.000 1.284 136 W CB -0.789 28.780 29.460 0.182 0.000 1.145 136 W HN 0.175 nan 8.180 nan 0.000 0.502 137 R N 0.117 120.832 120.500 0.358 0.000 2.105 137 R HA -0.211 4.130 4.340 0.000 0.000 0.239 137 R C 2.154 178.506 176.300 0.086 0.000 1.135 137 R CA 1.782 57.930 56.100 0.080 0.000 0.967 137 R CB -0.839 29.438 30.300 -0.039 0.000 0.861 137 R HN 0.312 nan 8.270 nan 0.000 0.442 138 Q N 0.669 120.532 119.800 0.105 0.000 2.084 138 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 138 Q C 2.037 178.097 176.000 0.100 0.000 0.978 138 Q CA 1.739 57.591 55.803 0.081 0.000 0.844 138 Q CB -0.089 28.688 28.738 0.065 0.000 0.898 138 Q HN 0.366 nan 8.270 nan 0.000 0.426 139 A N 0.959 123.861 122.820 0.137 0.000 1.877 139 A HA -0.144 4.177 4.320 0.000 0.000 0.216 139 A C 2.104 179.791 177.584 0.172 0.000 1.186 139 A CA 1.257 53.382 52.037 0.145 0.000 0.620 139 A CB -0.723 18.369 19.000 0.153 0.000 0.822 139 A HN 0.454 nan 8.150 nan 0.000 0.443 140 L N -0.809 120.514 121.223 0.166 0.000 2.046 140 L HA -0.168 4.172 4.340 0.000 0.000 0.208 140 L C 2.827 179.799 176.870 0.170 0.000 1.077 140 L CA 1.804 56.755 54.840 0.185 0.000 0.747 140 L CB -0.933 41.220 42.059 0.156 0.000 0.896 140 L HN 0.348 nan 8.230 nan 0.000 0.432 141 T N -0.498 114.094 114.554 0.063 0.000 2.708 141 T HA -0.146 4.205 4.350 0.000 0.000 0.266 141 T C 1.730 176.430 174.700 0.000 0.000 1.037 141 T CA 1.435 63.509 62.100 -0.042 0.000 1.146 141 T CB -0.233 68.600 68.868 -0.058 0.000 0.865 141 T HN 0.293 nan 8.240 nan 0.000 0.435 142 N N 0.653 119.395 118.700 0.072 0.000 2.188 142 N HA -0.014 4.726 4.740 0.000 0.000 0.184 142 N C 1.573 177.161 175.510 0.130 0.000 1.018 142 N CA 0.727 53.825 53.050 0.081 0.000 0.858 142 N CB -0.527 38.017 38.487 0.095 0.000 0.989 142 N HN 0.352 nan 8.380 nan 0.000 0.426 143 F N 2.018 121.993 119.950 0.041 0.000 2.095 143 F HA -0.094 4.433 4.527 0.000 0.000 0.298 143 F C 2.114 177.981 175.800 0.112 0.000 1.104 143 F CA 1.398 59.436 58.000 0.063 0.000 1.232 143 F CB -0.447 38.590 39.000 0.061 0.000 0.987 143 F HN 0.018 nan 8.300 nan 0.000 0.475 144 A N -0.516 122.394 122.820 0.150 0.000 2.216 144 A HA -0.139 4.181 4.320 0.000 0.000 0.214 144 A C 1.905 179.452 177.584 -0.062 0.000 1.160 144 A CA 1.319 53.404 52.037 0.080 0.000 0.725 144 A CB -0.699 18.298 19.000 -0.006 0.000 0.784 144 A HN 0.674 nan 8.150 nan 0.000 0.472 145 Q N -0.785 118.974 119.800 -0.068 0.000 2.282 145 Q HA 0.308 4.648 4.340 0.000 0.000 0.206 145 Q C -0.287 175.679 176.000 -0.056 0.000 0.878 145 Q CA -0.221 55.540 55.803 -0.070 0.000 0.944 145 Q CB 0.292 28.997 28.738 -0.054 0.000 1.100 145 Q HN 0.574 nan 8.270 nan 0.000 0.509 146 L N 0.938 122.108 121.223 -0.089 0.000 2.418 146 L HA 0.211 4.551 4.340 0.000 0.000 0.265 146 L C 0.257 177.083 176.870 -0.074 0.000 1.143 146 L CA -0.459 54.331 54.840 -0.083 0.000 0.809 146 L CB 1.235 43.216 42.059 -0.130 0.000 1.124 146 L HN -0.051 nan 8.230 nan 0.000 0.456 147 S N 0.922 116.599 115.700 -0.039 0.000 2.516 147 S HA 0.438 4.909 4.470 0.000 0.000 0.282 147 S C 0.376 174.958 174.600 -0.031 0.000 1.286 147 S CA -0.202 57.986 58.200 -0.020 0.000 1.066 147 S CB 0.843 64.039 63.200 -0.007 0.000 0.884 147 S HN 0.830 nan 8.310 nan 0.000 0.491 148 G N 2.363 111.168 108.800 0.009 0.000 2.911 148 G HA2 0.671 4.631 3.960 0.000 0.000 0.299 148 G HA3 0.671 4.631 3.960 0.000 0.000 0.299 148 G C -1.998 172.939 174.900 0.061 0.000 1.283 148 G CA -0.809 44.289 45.100 -0.003 0.000 0.805 148 G HN 0.565 nan 8.290 nan 0.000 0.548 149 D N -1.831 118.609 120.400 0.068 0.000 2.601 149 D HA 0.582 5.222 4.640 0.000 0.000 0.230 149 D C -0.943 175.460 176.300 0.172 0.000 1.106 149 D CA -0.146 53.912 54.000 0.097 0.000 0.873 149 D CB 2.272 43.106 40.800 0.057 0.000 1.515 149 D HN 0.482 nan 8.370 nan 0.000 0.468 150 C N 1.116 120.500 119.300 0.140 0.000 2.435 150 C HA 0.665 5.126 4.460 0.000 0.000 0.333 150 C C 0.264 175.273 174.990 0.033 0.000 1.202 150 C CA -0.824 58.273 59.018 0.131 0.000 1.830 150 C CB 1.002 28.781 27.740 0.066 0.000 2.326 150 C HN 0.753 nan 8.230 nan 0.000 0.507 151 S N 1.647 117.327 115.700 -0.033 0.000 2.562 151 S HA 0.581 5.051 4.470 0.000 0.000 0.281 151 S C 0.327 174.859 174.600 -0.114 0.000 1.333 151 S CA 0.148 58.264 58.200 -0.140 0.000 1.052 151 S CB 1.006 63.927 63.200 -0.466 0.000 0.884 151 S HN 1.108 nan 8.310 nan 0.000 0.506 152 G N 1.087 109.838 108.800 -0.080 0.000 3.340 152 G HA2 0.415 4.375 3.960 0.000 0.000 0.176 152 G HA3 0.415 4.375 3.960 0.000 0.000 0.176 152 G C -0.653 174.211 174.900 -0.059 0.000 1.103 152 G CA -0.548 44.515 45.100 -0.061 0.000 0.779 152 G HN 0.579 nan 8.290 nan 0.000 0.673 153 D N 0.021 120.400 120.400 -0.036 0.000 2.340 153 D HA 0.206 4.846 4.640 0.000 0.000 0.220 153 D C -0.440 175.848 176.300 -0.020 0.000 1.039 153 D CA 0.510 54.492 54.000 -0.030 0.000 0.866 153 D CB 0.670 41.456 40.800 -0.023 0.000 0.913 153 D HN 0.153 nan 8.370 nan 0.000 0.523 154 D N -0.235 120.159 120.400 -0.009 0.000 2.452 154 D HA 0.040 4.680 4.640 0.000 0.000 0.226 154 D C -0.135 176.187 176.300 0.037 0.000 1.366 154 D CA -0.305 53.695 54.000 0.001 0.000 0.986 154 D CB 1.228 42.024 40.800 -0.007 0.000 1.420 154 D HN -0.312 nan 8.370 nan 0.000 0.583 155 D N 0.645 121.086 120.400 0.067 0.000 2.178 155 D HA -0.145 4.495 4.640 0.000 0.000 0.201 155 D C 2.057 178.430 176.300 0.121 0.000 0.980 155 D CA 1.328 55.447 54.000 0.198 0.000 0.842 155 D CB 0.215 41.201 40.800 0.311 0.000 0.948 155 D HN 0.479 nan 8.370 nan 0.000 0.472 156 S N 0.331 116.018 115.700 -0.021 0.000 2.382 156 S HA -0.157 4.313 4.470 0.000 0.000 0.228 156 S C 1.776 176.365 174.600 -0.019 0.000 1.027 156 S CA 0.848 59.001 58.200 -0.079 0.000 0.991 156 S CB -0.195 62.933 63.200 -0.120 0.000 0.823 156 S HN 0.177 nan 8.310 nan 0.000 0.469 157 K N 0.432 120.835 120.400 0.006 0.000 2.103 157 K HA 0.108 4.428 4.320 0.000 0.000 0.204 157 K C 2.130 178.756 176.600 0.043 0.000 1.052 157 K CA 1.056 57.351 56.287 0.014 0.000 0.945 157 K CB -0.416 32.090 32.500 0.010 0.000 0.722 157 K HN 0.318 nan 8.250 nan 0.000 0.443 158 L N 1.104 122.381 121.223 0.091 0.000 2.046 158 L HA -0.143 4.197 4.340 0.000 0.000 0.208 158 L C 1.963 178.921 176.870 0.145 0.000 1.077 158 L CA 1.497 56.423 54.840 0.144 0.000 0.747 158 L CB -0.353 41.849 42.059 0.238 0.000 0.896 158 L HN -0.121 nan 8.230 nan 0.000 0.432 159 V N 0.030 120.013 119.914 0.116 0.000 2.343 159 V HA -0.272 3.848 4.120 0.000 0.000 0.247 159 V C 2.300 178.385 176.094 -0.016 0.000 1.051 159 V CA 1.975 64.273 62.300 -0.004 0.000 1.036 159 V CB -0.762 30.993 31.823 -0.112 0.000 0.654 159 V HN 0.482 nan 8.190 nan 0.000 0.451 160 D N -0.102 120.293 120.400 -0.008 0.000 2.097 160 D HA -0.200 4.440 4.640 0.000 0.000 0.195 160 D C 2.151 178.445 176.300 -0.010 0.000 0.989 160 D CA 1.574 55.566 54.000 -0.015 0.000 0.827 160 D CB -0.172 40.620 40.800 -0.013 0.000 0.966 160 D HN 0.456 nan 8.370 nan 0.000 0.456 161 K N 0.714 121.117 120.400 0.005 0.000 2.032 161 K HA -0.150 4.170 4.320 0.000 0.000 0.209 161 K C 2.084 178.678 176.600 -0.010 0.000 1.048 161 K CA 0.919 57.207 56.287 0.002 0.000 0.927 161 K CB 0.009 32.519 32.500 0.015 0.000 0.712 161 K HN -0.041 nan 8.250 nan 0.000 0.441 162 I N 1.692 122.263 120.570 0.002 0.000 2.179 162 I HA -0.220 3.950 4.170 0.000 0.000 0.242 162 I C 2.637 178.722 176.117 -0.053 0.000 1.088 162 I CA 1.611 62.901 61.300 -0.017 0.000 1.357 162 I CB -1.721 36.289 38.000 0.017 0.000 1.051 162 I HN 0.292 nan 8.210 nan 0.000 0.409 163 A N 0.954 123.746 122.820 -0.046 0.000 1.877 163 A HA -0.229 4.091 4.320 0.000 0.000 0.216 163 A C 2.183 179.736 177.584 -0.052 0.000 1.186 163 A CA 2.066 54.070 52.037 -0.054 0.000 0.620 163 A CB -1.139 17.830 19.000 -0.051 0.000 0.822 163 A HN 0.535 nan 8.150 nan 0.000 0.443 164 N N -0.876 117.800 118.700 -0.041 0.000 2.084 164 N HA -0.201 4.539 4.740 0.000 0.000 0.190 164 N C 1.918 177.400 175.510 -0.046 0.000 1.030 164 N CA 1.387 54.417 53.050 -0.035 0.000 0.849 164 N CB -0.153 38.319 38.487 -0.024 0.000 1.012 164 N HN 0.728 nan 8.380 nan 0.000 0.423 165 E N 1.146 121.310 120.200 -0.060 0.000 2.051 165 E HA -0.154 4.196 4.350 0.000 0.000 0.192 165 E C 1.854 178.371 176.600 -0.138 0.000 0.991 165 E CA 1.045 57.395 56.400 -0.083 0.000 0.799 165 E CB 0.024 29.672 29.700 -0.087 0.000 0.748 165 E HN 0.328 nan 8.360 nan 0.000 0.449 166 I N 0.200 120.658 120.570 -0.188 0.000 2.315 166 I HA -0.215 3.955 4.170 0.000 0.000 0.248 166 I C 2.633 178.685 176.117 -0.108 0.000 1.117 166 I CA 0.911 62.041 61.300 -0.283 0.000 1.404 166 I CB -0.360 37.475 38.000 -0.275 0.000 1.071 166 I HN 0.153 nan 8.210 nan 0.000 0.419 167 S N 1.198 116.863 115.700 -0.059 0.000 2.370 167 S HA -0.190 4.280 4.470 0.000 0.000 0.226 167 S C 1.542 176.143 174.600 0.002 0.000 1.033 167 S CA 1.808 60.000 58.200 -0.014 0.000 1.011 167 S CB -0.537 62.652 63.200 -0.018 0.000 0.852 167 S HN 0.524 nan 8.310 nan 0.000 0.457 168 N N -0.155 118.539 118.700 -0.011 0.000 2.398 168 N HA 0.102 4.842 4.740 0.000 0.000 0.188 168 N C 1.436 176.959 175.510 0.022 0.000 1.122 168 N CA 0.180 53.233 53.050 0.005 0.000 0.866 168 N CB 0.166 38.651 38.487 -0.004 0.000 0.970 168 N HN 0.360 nan 8.380 nan 0.000 0.462 169 K N 1.625 122.040 120.400 0.026 0.000 2.391 169 K HA 0.056 4.376 4.320 0.000 0.000 0.197 169 K C -0.075 176.652 176.600 0.212 0.000 1.087 169 K CA -0.122 56.218 56.287 0.088 0.000 1.012 169 K CB 0.501 33.005 32.500 0.006 0.000 0.925 169 K HN 0.084 nan 8.250 nan 0.000 0.547 170 K N 0.887 121.402 120.400 0.192 0.000 2.185 170 K HA 0.112 4.432 4.320 0.000 0.000 0.271 170 K C 0.086 176.763 176.600 0.128 0.000 1.013 170 K CA -0.451 55.976 56.287 0.234 0.000 0.943 170 K CB 1.431 34.060 32.500 0.214 0.000 0.998 170 K HN -0.240 nan 8.250 nan 0.000 0.468 171 T N 0.000 114.615 114.554 0.101 0.000 3.816 171 T HA 0.000 4.350 4.350 0.000 0.000 0.228 171 T CA 0.000 62.134 62.100 0.057 0.000 1.349 171 T CB 0.000 68.887 68.868 0.032 0.000 0.612 171 T HN 0.000 nan 8.240 nan 0.000 0.658