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 1yud_1_I DATA FIRST_RESID 2 DATA SEQUENCE QNADDFIKFL ELEQHVEGGF YRSSYRSETA FDPSRQLWSS IYFLLRTGEV DATA SEQUENCE SHFHRLTADE XWYFHAGQSL TIYXISPEGE LTTAQLGLDL AAGERPQFLV DATA SEQUENCE PKGCIFGSAX NQDGFSLVGC XVSPGFTFDD FELFSQEALL AXYPQHKAVV DATA SEQUENCE QKLSRPE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.914 176.000 -0.143 0.000 1.003 2 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 2 Q CB 0.000 28.851 28.738 0.188 0.000 1.108 3 N N -0.801 117.760 118.700 -0.232 0.000 2.815 3 N HA 0.709 5.449 4.740 0.000 0.000 0.315 3 N C 0.389 175.542 175.510 -0.596 0.000 1.320 3 N CA 0.412 53.181 53.050 -0.469 0.000 0.846 3 N CB 1.405 39.762 38.487 -0.217 0.000 1.344 3 N HN 0.617 nan 8.380 nan 0.000 0.593 4 A N 0.178 122.666 122.820 -0.553 0.000 1.869 4 A HA -0.250 4.070 4.320 0.000 0.000 0.218 4 A C 1.365 178.863 177.584 -0.142 0.000 1.203 4 A CA 2.281 54.146 52.037 -0.286 0.000 0.638 4 A CB -1.187 17.759 19.000 -0.090 0.000 0.831 4 A HN 0.839 nan 8.150 nan 0.000 0.450 5 D N 0.217 120.531 120.400 -0.143 0.000 2.157 5 D HA -0.217 4.423 4.640 0.000 0.000 0.191 5 D C 1.411 177.652 176.300 -0.098 0.000 1.004 5 D CA 1.974 55.894 54.000 -0.134 0.000 0.854 5 D CB -0.799 39.928 40.800 -0.121 0.000 0.936 5 D HN 0.575 nan 8.370 nan 0.000 0.446 6 D N -0.381 119.988 120.400 -0.051 0.000 2.190 6 D HA -0.147 4.493 4.640 0.000 0.000 0.200 6 D C 1.796 178.118 176.300 0.035 0.000 0.992 6 D CA 0.788 54.786 54.000 -0.002 0.000 0.854 6 D CB -0.290 40.515 40.800 0.009 0.000 0.936 6 D HN 0.245 nan 8.370 nan 0.000 0.462 7 F N -0.072 119.831 119.950 -0.078 0.000 2.188 7 F HA 0.123 4.650 4.527 -0.000 0.000 0.289 7 F C 2.046 177.779 175.800 -0.110 0.000 1.082 7 F CA -0.025 57.950 58.000 -0.041 0.000 1.282 7 F CB -0.548 38.449 39.000 -0.005 0.000 1.060 7 F HN -0.116 nan 8.300 nan 0.000 0.493 8 I N 0.593 121.167 120.570 0.008 0.000 2.657 8 I HA -0.239 3.931 4.170 0.000 0.000 0.261 8 I C 2.142 178.149 176.117 -0.182 0.000 1.212 8 I CA 1.560 62.756 61.300 -0.173 0.000 1.453 8 I CB -0.643 37.116 38.000 -0.401 0.000 1.092 8 I HN 0.121 nan 8.210 nan 0.000 0.452 9 K N 0.021 120.317 120.400 -0.173 0.000 1.991 9 K HA -0.142 4.178 4.320 0.000 0.000 0.207 9 K C 1.992 178.396 176.600 -0.327 0.000 1.045 9 K CA 1.696 57.813 56.287 -0.283 0.000 0.937 9 K CB -0.374 31.903 32.500 -0.372 0.000 0.720 9 K HN 0.298 nan 8.250 nan 0.000 0.438 10 F N 1.620 121.443 119.950 -0.212 0.000 2.074 10 F HA -0.011 4.516 4.527 0.000 0.000 0.293 10 F C 2.109 177.770 175.800 -0.231 0.000 1.116 10 F CA 0.926 58.792 58.000 -0.223 0.000 1.212 10 F CB -0.400 38.431 39.000 -0.282 0.000 0.998 10 F HN -0.057 nan 8.300 nan 0.000 0.471 11 L N -0.015 121.156 121.223 -0.086 0.000 2.447 11 L HA -0.182 4.158 4.340 0.000 0.000 0.225 11 L C 0.190 176.954 176.870 -0.176 0.000 1.148 11 L CA 0.984 55.668 54.840 -0.259 0.000 0.808 11 L CB -1.009 40.770 42.059 -0.468 0.000 0.928 11 L HN 0.297 nan 8.230 nan 0.000 0.448 12 E N 0.199 120.318 120.200 -0.135 0.000 2.287 12 E HA -0.198 4.152 4.350 0.000 0.000 0.229 12 E C -0.264 176.268 176.600 -0.113 0.000 1.194 12 E CA -0.058 56.269 56.400 -0.121 0.000 0.704 12 E CB -1.695 27.945 29.700 -0.099 0.000 1.216 12 E HN 0.428 nan 8.360 nan 0.000 0.381 13 L N 0.646 121.804 121.223 -0.108 0.000 2.452 13 L HA 0.277 4.617 4.340 0.000 0.000 0.267 13 L C 0.925 177.811 176.870 0.027 0.000 1.188 13 L CA 0.613 55.424 54.840 -0.049 0.000 0.821 13 L CB 0.464 42.515 42.059 -0.014 0.000 1.102 13 L HN 0.161 nan 8.230 nan 0.000 0.470 14 E N 0.387 120.617 120.200 0.051 0.000 2.393 14 E HA 0.282 4.632 4.350 0.000 0.000 0.273 14 E C -1.412 175.259 176.600 0.118 0.000 0.918 14 E CA -0.932 55.522 56.400 0.089 0.000 0.773 14 E CB 1.919 31.515 29.700 -0.173 0.000 1.275 14 E HN 0.468 nan 8.360 nan 0.000 0.451 15 Q N 1.224 121.001 119.800 -0.039 0.000 2.300 15 Q HA 0.071 4.411 4.340 0.000 0.000 0.280 15 Q C -0.655 175.344 176.000 -0.001 0.000 1.033 15 Q CA 0.508 56.083 55.803 -0.380 0.000 0.903 15 Q CB 0.305 28.863 28.738 -0.300 0.000 1.195 15 Q HN 0.341 nan 8.270 nan 0.000 0.386 16 H N 1.260 120.319 119.070 -0.019 0.000 2.473 16 H HA 0.091 4.647 4.556 0.000 0.000 0.327 16 H C 0.703 176.050 175.328 0.033 0.000 1.105 16 H CA -0.320 55.839 56.048 0.185 0.000 1.280 16 H CB 1.268 31.176 29.762 0.242 0.000 1.450 16 H HN 0.511 nan 8.280 nan 0.000 0.492 17 V N 4.382 124.063 119.914 -0.388 0.000 2.363 17 V HA -0.263 3.857 4.120 0.000 0.000 0.254 17 V C 1.587 177.716 176.094 0.059 0.000 1.074 17 V CA 2.677 64.891 62.300 -0.143 0.000 1.069 17 V CB -0.506 31.230 31.823 -0.144 0.000 0.659 17 V HN 0.973 nan 8.190 nan 0.000 0.455 18 E N -0.418 119.896 120.200 0.190 0.000 2.445 18 E HA 0.392 4.742 4.350 0.000 0.000 0.189 18 E C 0.710 177.341 176.600 0.052 0.000 1.069 18 E CA 0.539 57.075 56.400 0.228 0.000 0.871 18 E CB -0.200 29.611 29.700 0.186 0.000 0.991 18 E HN 0.846 nan 8.360 nan 0.000 0.481 19 G N -0.560 108.251 108.800 0.018 0.000 2.629 19 G HA2 0.253 4.213 3.960 0.000 0.000 0.686 19 G HA3 0.253 4.213 3.960 0.000 0.000 0.686 19 G C 0.331 175.192 174.900 -0.066 0.000 1.232 19 G CA -0.594 44.420 45.100 -0.142 0.000 0.803 19 G HN 0.987 nan 8.290 nan 0.000 0.638 20 G N -0.886 107.755 108.800 -0.266 0.000 2.632 20 G HA2 0.344 4.304 3.960 0.000 0.000 0.224 20 G HA3 0.344 4.304 3.960 0.000 0.000 0.224 20 G C -0.367 174.134 174.900 -0.665 0.000 1.341 20 G CA 0.336 45.178 45.100 -0.431 0.000 0.880 20 G HN 1.842 nan 8.290 nan 0.000 0.566 21 F N -0.049 119.697 119.950 -0.341 0.000 2.588 21 F HA 0.779 5.306 4.527 0.000 0.000 0.310 21 F C 0.234 176.037 175.800 0.006 0.000 1.082 21 F CA -0.124 57.816 58.000 -0.100 0.000 0.929 21 F CB 2.343 41.272 39.000 -0.119 0.000 1.254 21 F HN 0.939 nan 8.300 nan 0.000 0.455 22 Y N 0.008 120.435 120.300 0.213 0.000 2.705 22 Y HA 0.867 5.417 4.550 -0.000 0.000 0.332 22 Y C -1.710 174.312 175.900 0.204 0.000 1.221 22 Y CA -1.379 56.855 58.100 0.225 0.000 1.059 22 Y CB 1.811 40.426 38.460 0.260 0.000 1.298 22 Y HN 0.618 nan 8.280 nan 0.000 0.459 23 R N 0.992 121.623 120.500 0.218 0.000 2.563 23 R HA 0.277 4.617 4.340 0.000 0.000 0.262 23 R C -1.808 174.677 176.300 0.308 0.000 1.128 23 R CA -0.570 55.578 56.100 0.081 0.000 0.969 23 R CB 2.053 32.385 30.300 0.054 0.000 1.251 23 R HN 0.901 nan 8.270 nan 0.000 0.442 24 S N 2.220 118.076 115.700 0.260 0.000 3.355 24 S HA -0.030 4.440 4.470 0.000 0.000 0.293 24 S C 1.668 176.325 174.600 0.096 0.000 1.197 24 S CA 0.466 58.782 58.200 0.194 0.000 1.117 24 S CB 0.053 63.349 63.200 0.159 0.000 1.587 24 S HN 0.674 nan 8.310 nan 0.000 0.536 25 S N 2.763 118.534 115.700 0.117 0.000 2.404 25 S HA -0.174 4.296 4.470 0.000 0.000 0.230 25 S C 0.227 174.674 174.600 -0.255 0.000 1.046 25 S CA 1.022 59.220 58.200 -0.002 0.000 1.135 25 S CB -0.551 62.593 63.200 -0.094 0.000 1.056 25 S HN 0.617 nan 8.310 nan 0.000 0.426 26 Y N -0.048 120.293 120.300 0.067 0.000 2.615 26 Y HA 0.776 5.326 4.550 0.000 0.000 0.341 26 Y C 0.034 175.857 175.900 -0.129 0.000 1.089 26 Y CA -1.246 56.879 58.100 0.041 0.000 1.049 26 Y CB 1.800 40.367 38.460 0.179 0.000 1.296 26 Y HN 0.327 nan 8.280 nan 0.000 0.470 27 R N 0.438 120.827 120.500 -0.185 0.000 2.566 27 R HA 0.531 4.871 4.340 0.000 0.000 0.271 27 R C -0.956 174.863 176.300 -0.802 0.000 1.071 27 R CA -0.520 55.218 56.100 -0.602 0.000 0.915 27 R CB 1.948 32.078 30.300 -0.284 0.000 1.228 27 R HN 0.755 nan 8.270 nan 0.000 0.449 28 S N 1.069 115.924 115.700 -1.409 0.000 2.569 28 S HA -0.016 4.454 4.470 0.000 0.000 0.274 28 S C 0.248 174.652 174.600 -0.326 0.000 1.353 28 S CA 0.280 57.946 58.200 -0.890 0.000 1.023 28 S CB 0.556 63.139 63.200 -1.028 0.000 0.876 28 S HN 0.702 nan 8.310 nan 0.000 0.540 29 E N 0.757 120.886 120.200 -0.118 0.000 2.558 29 E HA 0.157 4.507 4.350 0.000 0.000 0.205 29 E C -0.544 176.053 176.600 -0.005 0.000 1.006 29 E CA -0.051 56.323 56.400 -0.044 0.000 0.961 29 E CB 0.868 30.568 29.700 0.001 0.000 1.044 29 E HN 0.436 nan 8.360 nan 0.000 0.465 30 T N 0.920 115.477 114.554 0.005 0.000 2.856 30 T HA 0.523 4.873 4.350 0.000 0.000 0.283 30 T C -0.588 174.144 174.700 0.053 0.000 1.008 30 T CA -0.568 61.562 62.100 0.051 0.000 0.997 30 T CB 1.677 70.608 68.868 0.105 0.000 0.992 30 T HN 0.042 nan 8.240 nan 0.000 0.454 31 A N 2.454 125.311 122.820 0.062 0.000 2.256 31 A HA 0.557 4.877 4.320 0.000 0.000 0.317 31 A C 0.595 178.254 177.584 0.126 0.000 1.318 31 A CA -0.613 51.471 52.037 0.078 0.000 0.894 31 A CB -0.156 18.868 19.000 0.040 0.000 1.165 31 A HN 0.902 nan 8.150 nan 0.000 0.525 32 F N 1.851 121.813 119.950 0.019 0.000 2.171 32 F HA -0.036 4.491 4.527 -0.000 0.000 0.300 32 F C 0.047 175.859 175.800 0.019 0.000 1.090 32 F CA 1.644 59.661 58.000 0.029 0.000 1.293 32 F CB 0.355 39.378 39.000 0.039 0.000 1.013 32 F HN 0.516 nan 8.300 nan 0.000 0.486 33 D N -1.327 119.158 120.400 0.142 0.000 2.645 33 D HA 0.231 4.871 4.640 0.000 0.000 0.228 33 D C -2.202 174.124 176.300 0.042 0.000 1.148 33 D CA -1.555 52.475 54.000 0.050 0.000 0.860 33 D CB 1.315 42.173 40.800 0.098 0.000 1.548 33 D HN -0.212 nan 8.370 nan 0.000 0.460 34 P HA -0.008 nan 4.420 nan 0.000 0.251 34 P C 0.719 178.031 177.300 0.019 0.000 1.251 34 P CA 0.789 63.897 63.100 0.014 0.000 0.763 34 P CB 0.198 31.901 31.700 0.005 0.000 1.067 35 S N -3.742 111.975 115.700 0.029 0.000 2.651 35 S HA 0.308 4.778 4.470 0.000 0.000 0.259 35 S C 0.795 175.411 174.600 0.025 0.000 1.073 35 S CA -0.390 57.824 58.200 0.024 0.000 1.090 35 S CB 0.380 63.594 63.200 0.023 0.000 1.042 35 S HN -0.121 nan 8.310 nan 0.000 0.581 36 R N 1.385 121.918 120.500 0.054 0.000 2.787 36 R HA 0.732 5.072 4.340 0.000 0.000 0.271 36 R C -0.584 175.758 176.300 0.069 0.000 0.993 36 R CA -0.457 55.681 56.100 0.064 0.000 0.993 36 R CB 0.574 30.953 30.300 0.131 0.000 1.155 36 R HN 0.170 nan 8.270 nan 0.000 0.486 37 Q N 0.793 120.610 119.800 0.029 0.000 2.241 37 Q HA 0.230 4.570 4.340 0.000 0.000 0.262 37 Q C 0.579 176.596 176.000 0.028 0.000 1.014 37 Q CA -0.724 55.071 55.803 -0.012 0.000 0.885 37 Q CB 1.439 30.098 28.738 -0.131 0.000 1.311 37 Q HN 0.415 nan 8.270 nan 0.000 0.461 38 L N 1.098 122.337 121.223 0.027 0.000 2.191 38 L HA -0.039 4.301 4.340 0.000 0.000 0.212 38 L C -0.141 176.882 176.870 0.255 0.000 1.103 38 L CA 1.512 56.456 54.840 0.173 0.000 0.769 38 L CB 0.211 42.443 42.059 0.288 0.000 0.908 38 L HN 0.601 nan 8.230 nan 0.000 0.438 39 W N -2.392 118.917 121.300 0.014 0.000 3.338 39 W HA 0.488 5.148 4.660 0.000 0.000 0.299 39 W C -1.501 175.034 176.519 0.026 0.000 1.226 39 W CA -0.599 56.748 57.345 0.003 0.000 1.183 39 W CB -0.343 29.114 29.460 -0.005 0.000 1.360 39 W HN -0.070 nan 8.180 nan 0.000 0.569 40 S N 1.098 116.926 115.700 0.213 0.000 2.557 40 S HA 0.682 5.152 4.470 0.000 0.000 0.291 40 S C -1.152 173.588 174.600 0.233 0.000 1.116 40 S CA -0.578 57.672 58.200 0.083 0.000 0.992 40 S CB 2.311 65.545 63.200 0.056 0.000 1.028 40 S HN 0.727 nan 8.310 nan 0.000 0.484 41 S N 2.153 118.001 115.700 0.248 0.000 2.600 41 S HA 0.924 5.394 4.470 0.000 0.000 0.300 41 S C -0.496 174.159 174.600 0.091 0.000 1.087 41 S CA -0.883 57.441 58.200 0.206 0.000 0.965 41 S CB 0.638 64.041 63.200 0.338 0.000 1.089 41 S HN 1.137 nan 8.310 nan 0.000 0.496 42 I N -0.815 119.763 120.570 0.012 0.000 3.334 42 I HA 0.632 4.802 4.170 0.000 0.000 0.316 42 I C -2.017 174.099 176.117 -0.001 0.000 1.251 42 I CA -1.244 60.086 61.300 0.051 0.000 0.929 42 I CB 1.408 39.463 38.000 0.092 0.000 1.317 42 I HN 0.567 nan 8.210 nan 0.000 0.479 43 Y N 1.083 121.472 120.300 0.148 0.000 2.487 43 Y HA 0.708 5.258 4.550 0.000 0.000 0.337 43 Y C -1.005 175.028 175.900 0.221 0.000 1.076 43 Y CA -0.455 57.727 58.100 0.137 0.000 1.115 43 Y CB 2.062 40.572 38.460 0.083 0.000 1.235 43 Y HN 0.487 nan 8.280 nan 0.000 0.468 44 F N 3.913 123.963 119.950 0.166 0.000 2.573 44 F HA 0.591 5.118 4.527 -0.000 0.000 0.316 44 F C -2.038 173.824 175.800 0.103 0.000 1.148 44 F CA -0.835 57.211 58.000 0.076 0.000 0.940 44 F CB 1.112 40.034 39.000 -0.130 0.000 1.214 44 F HN 0.373 nan 8.300 nan 0.000 0.448 45 L N 7.378 128.359 121.223 -0.403 0.000 2.376 45 L HA 0.585 4.925 4.340 0.000 0.000 0.275 45 L C -1.922 174.785 176.870 -0.272 0.000 0.987 45 L CA -1.048 53.671 54.840 -0.201 0.000 0.828 45 L CB 1.621 43.669 42.059 -0.019 0.000 1.249 45 L HN 0.637 nan 8.230 nan 0.000 0.409 46 L N 5.522 126.668 121.223 -0.129 0.000 2.287 46 L HA 0.522 4.862 4.340 0.000 0.000 0.287 46 L C -0.120 176.786 176.870 0.059 0.000 1.022 46 L CA 0.056 54.879 54.840 -0.029 0.000 0.814 46 L CB 1.472 43.582 42.059 0.086 0.000 1.217 46 L HN 0.590 nan 8.230 nan 0.000 0.420 47 R N 1.711 122.271 120.500 0.100 0.000 2.643 47 R HA 0.339 4.679 4.340 0.000 0.000 0.272 47 R C 0.862 177.220 176.300 0.096 0.000 0.995 47 R CA -0.218 55.950 56.100 0.115 0.000 1.032 47 R CB 1.583 31.964 30.300 0.136 0.000 1.126 47 R HN 0.787 nan 8.270 nan 0.000 0.505 48 T N 0.850 115.459 114.554 0.092 0.000 2.718 48 T HA -0.243 4.107 4.350 0.000 0.000 0.266 48 T C 1.448 176.189 174.700 0.067 0.000 1.033 48 T CA 1.938 64.085 62.100 0.077 0.000 1.151 48 T CB -0.268 68.641 68.868 0.069 0.000 0.853 48 T HN 0.850 nan 8.240 nan 0.000 0.466 49 G N 0.791 109.634 108.800 0.070 0.000 2.447 49 G HA2 0.061 4.021 3.960 0.000 0.000 0.211 49 G HA3 0.061 4.021 3.960 0.000 0.000 0.211 49 G C 0.563 175.498 174.900 0.058 0.000 1.184 49 G CA -0.161 44.976 45.100 0.063 0.000 0.813 49 G HN 0.449 nan 8.290 nan 0.000 0.540 50 E N -0.317 119.916 120.200 0.056 0.000 2.371 50 E HA 0.460 4.810 4.350 0.000 0.000 0.257 50 E C -0.563 176.043 176.600 0.010 0.000 1.134 50 E CA -0.312 56.098 56.400 0.016 0.000 0.919 50 E CB 2.037 31.724 29.700 -0.022 0.000 1.025 50 E HN 0.212 nan 8.360 nan 0.000 0.438 51 V N -2.199 117.681 119.914 -0.057 0.000 3.048 51 V HA 0.312 4.432 4.120 0.000 0.000 0.303 51 V C -0.371 175.645 176.094 -0.130 0.000 1.214 51 V CA -1.204 61.085 62.300 -0.018 0.000 0.984 51 V CB 1.724 33.553 31.823 0.010 0.000 1.054 51 V HN 0.600 nan 8.190 nan 0.000 0.430 52 S N 1.748 117.502 115.700 0.090 0.000 2.466 52 S HA 0.284 4.754 4.470 0.000 0.000 0.286 52 S C 0.064 174.710 174.600 0.077 0.000 1.221 52 S CA -0.066 58.219 58.200 0.142 0.000 1.091 52 S CB -0.904 62.499 63.200 0.338 0.000 0.956 52 S HN 0.894 nan 8.310 nan 0.000 0.501 53 H N 4.044 123.188 119.070 0.123 0.000 2.722 53 H HA 0.167 4.723 4.556 0.000 0.000 0.328 53 H C 0.000 175.441 175.328 0.187 0.000 1.067 53 H CA -0.675 55.392 56.048 0.030 0.000 1.447 53 H CB 0.324 30.118 29.762 0.053 0.000 1.469 53 H HN 0.614 nan 8.280 nan 0.000 0.544 54 F N 3.994 124.077 119.950 0.221 0.000 2.350 54 F HA -0.167 4.360 4.527 -0.000 0.000 0.420 54 F C 0.988 176.789 175.800 0.002 0.000 0.939 54 F CA 0.501 58.540 58.000 0.065 0.000 1.066 54 F CB -0.433 38.626 39.000 0.098 0.000 0.876 54 F HN 0.744 nan 8.300 nan 0.000 0.515 55 H N 1.353 120.406 119.070 -0.029 0.000 2.943 55 H HA 0.789 5.345 4.556 0.000 0.000 0.323 55 H C -1.052 174.144 175.328 -0.220 0.000 1.296 55 H CA -1.487 54.409 56.048 -0.254 0.000 1.155 55 H CB 1.617 31.348 29.762 -0.052 0.000 1.882 55 H HN 0.487 nan 8.280 nan 0.000 0.553 56 R N 1.265 121.689 120.500 -0.128 0.000 2.566 56 R HA 0.307 4.647 4.340 0.000 0.000 0.271 56 R C -1.840 174.618 176.300 0.263 0.000 1.071 56 R CA -0.635 55.533 56.100 0.114 0.000 0.915 56 R CB 1.808 32.136 30.300 0.047 0.000 1.228 56 R HN 0.620 nan 8.270 nan 0.000 0.449 57 L N 1.591 123.051 121.223 0.395 0.000 2.299 57 L HA 0.518 4.858 4.340 0.000 0.000 0.268 57 L C 1.456 178.467 176.870 0.235 0.000 1.012 57 L CA -0.666 54.400 54.840 0.376 0.000 0.816 57 L CB 0.534 42.874 42.059 0.468 0.000 1.355 57 L HN 0.672 nan 8.230 nan 0.000 0.457 58 T N 0.138 114.810 114.554 0.197 0.000 3.023 58 T HA 0.271 4.621 4.350 0.000 0.000 0.266 58 T C 0.617 175.378 174.700 0.102 0.000 1.093 58 T CA 1.035 63.211 62.100 0.127 0.000 1.129 58 T CB 0.127 69.052 68.868 0.095 0.000 0.899 58 T HN 0.676 nan 8.240 nan 0.000 0.491 59 A N 0.340 123.235 122.820 0.125 0.000 2.483 59 A HA 0.624 4.944 4.320 0.000 0.000 0.286 59 A C -1.229 176.404 177.584 0.081 0.000 1.207 59 A CA -0.826 51.256 52.037 0.076 0.000 0.764 59 A CB 0.812 19.836 19.000 0.041 0.000 1.341 59 A HN 0.074 nan 8.150 nan 0.000 0.428 60 D N 0.737 121.156 120.400 0.031 0.000 2.382 60 D HA 0.405 5.045 4.640 0.000 0.000 0.240 60 D C 0.030 176.366 176.300 0.060 0.000 1.146 60 D CA 0.592 54.597 54.000 0.007 0.000 0.897 60 D CB 0.983 41.767 40.800 -0.026 0.000 1.197 60 D HN 0.551 nan 8.370 nan 0.000 0.432 64 Y N 3.356 123.710 120.300 0.091 0.000 2.328 64 Y HA 0.463 5.013 4.550 -0.000 0.000 0.337 64 Y C 0.215 176.069 175.900 -0.077 0.000 0.966 64 Y CA -1.260 56.829 58.100 -0.018 0.000 1.136 64 Y CB 1.073 39.426 38.460 -0.179 0.000 1.170 64 Y HN 0.267 nan 8.280 nan 0.000 0.470 65 F N 4.148 124.117 119.950 0.031 0.000 2.484 65 F HA 0.125 4.652 4.527 -0.000 0.000 0.360 65 F C 0.650 176.409 175.800 -0.069 0.000 1.101 65 F CA 0.437 58.453 58.000 0.026 0.000 1.251 65 F CB 0.540 39.567 39.000 0.045 0.000 1.132 65 F HN 0.654 nan 8.300 nan 0.000 0.570 66 H N 3.896 122.501 119.070 -0.775 0.000 2.338 66 H HA 0.583 5.139 4.556 0.000 0.000 0.291 66 H C -0.071 174.867 175.328 -0.650 0.000 0.989 66 H CA 0.839 56.625 56.048 -0.438 0.000 1.281 66 H CB 0.532 30.180 29.762 -0.191 0.000 1.484 66 H HN 0.595 nan 8.280 nan 0.000 0.576 67 A N -0.693 121.550 122.820 -0.962 0.000 2.567 67 A HA 0.509 4.829 4.320 0.000 0.000 0.291 67 A C -0.610 176.535 177.584 -0.731 0.000 1.048 67 A CA 0.098 51.783 52.037 -0.587 0.000 0.661 67 A CB 0.803 19.676 19.000 -0.212 0.000 1.288 67 A HN 0.724 nan 8.150 nan 0.000 0.424 68 G N -0.217 108.309 108.800 -0.457 0.000 2.690 68 G HA2 0.376 4.336 3.960 0.000 0.000 0.686 68 G HA3 0.376 4.336 3.960 0.000 0.000 0.686 68 G C -0.527 174.330 174.900 -0.071 0.000 1.277 68 G CA -0.036 44.669 45.100 -0.658 0.000 0.799 68 G HN 1.609 nan 8.290 nan 0.000 0.613 69 Q N 0.315 120.084 119.800 -0.052 0.000 2.568 69 Q HA 0.271 4.611 4.340 0.000 0.000 0.367 69 Q C 1.218 177.295 176.000 0.129 0.000 1.138 69 Q CA 1.250 57.086 55.803 0.054 0.000 1.109 69 Q CB 0.200 28.966 28.738 0.047 0.000 1.138 69 Q HN 0.933 nan 8.270 nan 0.000 0.419 70 S N 2.404 118.159 115.700 0.091 0.000 2.558 70 S HA 0.102 4.572 4.470 0.000 0.000 0.288 70 S C 0.472 175.134 174.600 0.104 0.000 1.318 70 S CA -0.318 57.923 58.200 0.069 0.000 1.056 70 S CB 0.314 63.480 63.200 -0.057 0.000 0.853 70 S HN 0.402 nan 8.310 nan 0.000 0.505 71 L N 1.668 122.977 121.223 0.142 0.000 2.874 71 L HA 0.605 4.945 4.340 0.000 0.000 0.229 71 L C 0.197 177.091 176.870 0.040 0.000 1.200 71 L CA -0.659 54.267 54.840 0.143 0.000 0.976 71 L CB 0.677 42.877 42.059 0.235 0.000 1.887 71 L HN 0.538 nan 8.230 nan 0.000 0.543 72 T N 0.867 115.436 114.554 0.026 0.000 3.705 72 T HA 0.381 4.731 4.350 0.000 0.000 0.342 72 T C -0.897 173.665 174.700 -0.230 0.000 1.043 72 T CA -0.454 61.542 62.100 -0.174 0.000 1.071 72 T CB 1.236 70.011 68.868 -0.154 0.000 1.124 72 T HN 0.078 nan 8.240 nan 0.000 0.467 73 I N 3.943 124.260 120.570 -0.421 0.000 2.337 73 I HA 0.407 4.577 4.170 0.000 0.000 0.291 73 I C -0.228 175.675 176.117 -0.355 0.000 1.046 73 I CA -0.246 60.845 61.300 -0.348 0.000 1.324 73 I CB -0.058 37.610 38.000 -0.553 0.000 1.409 73 I HN 0.536 nan 8.210 nan 0.000 0.494 77 S N 6.075 121.591 115.700 -0.306 0.000 2.572 77 S HA 0.178 4.648 4.470 0.000 0.000 0.262 77 S C -1.347 173.109 174.600 -0.240 0.000 1.375 77 S CA -0.552 57.519 58.200 -0.215 0.000 0.996 77 S CB 0.034 63.136 63.200 -0.162 0.000 0.892 77 S HN 0.586 nan 8.310 nan 0.000 0.562 78 P HA -0.035 nan 4.420 nan 0.000 0.236 78 P C 0.324 177.625 177.300 0.000 0.000 1.172 78 P CA 0.999 64.089 63.100 -0.015 0.000 0.759 78 P CB 0.041 31.755 31.700 0.023 0.000 0.843 79 E N -0.255 119.886 120.200 -0.099 0.000 2.094 79 E HA 0.306 4.656 4.350 0.000 0.000 0.193 79 E C 1.460 177.965 176.600 -0.159 0.000 0.950 79 E CA 1.094 57.466 56.400 -0.047 0.000 0.842 79 E CB -0.404 29.269 29.700 -0.044 0.000 0.816 79 E HN 0.224 nan 8.360 nan 0.000 0.465 80 G N 0.731 109.312 108.800 -0.366 0.000 2.925 80 G HA2 -0.104 3.856 3.960 0.000 0.000 0.224 80 G HA3 -0.104 3.856 3.960 0.000 0.000 0.224 80 G C -0.745 173.951 174.900 -0.340 0.000 1.015 80 G CA -0.496 44.294 45.100 -0.516 0.000 1.026 80 G HN 0.045 nan 8.290 nan 0.000 0.608 81 E N 0.339 120.369 120.200 -0.284 0.000 2.202 81 E HA 0.673 5.023 4.350 0.000 0.000 0.272 81 E C 0.011 176.513 176.600 -0.163 0.000 0.951 81 E CA -0.898 55.419 56.400 -0.139 0.000 0.813 81 E CB 1.677 31.330 29.700 -0.078 0.000 1.151 81 E HN 0.214 nan 8.360 nan 0.000 0.398 82 L N 2.568 123.796 121.223 0.007 0.000 2.466 82 L HA 0.370 4.710 4.340 0.000 0.000 0.257 82 L C -0.583 176.276 176.870 -0.018 0.000 1.189 82 L CA 0.524 55.394 54.840 0.050 0.000 0.813 82 L CB 1.453 43.643 42.059 0.219 0.000 1.118 82 L HN 0.558 nan 8.230 nan 0.000 0.471 83 T N 1.568 116.097 114.554 -0.042 0.000 3.523 83 T HA 0.047 4.397 4.350 0.000 0.000 0.265 83 T C -0.200 174.396 174.700 -0.172 0.000 0.986 83 T CA -0.218 61.832 62.100 -0.084 0.000 1.616 83 T CB -0.057 68.768 68.868 -0.072 0.000 0.803 83 T HN 0.780 nan 8.240 nan 0.000 0.603 84 T N 2.532 116.973 114.554 -0.189 0.000 3.333 84 T HA 0.449 4.799 4.350 0.000 0.000 0.240 84 T C 0.728 175.196 174.700 -0.387 0.000 0.961 84 T CA -0.129 61.773 62.100 -0.330 0.000 1.215 84 T CB -0.877 67.850 68.868 -0.234 0.000 1.031 84 T HN 0.624 nan 8.240 nan 0.000 0.709 85 A N 4.713 127.215 122.820 -0.529 0.000 2.322 85 A HA 0.623 4.943 4.320 0.000 0.000 0.269 85 A C 0.123 177.347 177.584 -0.601 0.000 1.094 85 A CA -0.623 50.971 52.037 -0.738 0.000 0.807 85 A CB 0.636 18.820 19.000 -1.360 0.000 1.047 85 A HN 0.747 nan 8.150 nan 0.000 0.487 86 Q N 0.379 119.864 119.800 -0.524 0.000 2.321 86 Q HA 0.442 4.782 4.340 0.000 0.000 0.270 86 Q C -1.878 173.960 176.000 -0.270 0.000 1.032 86 Q CA -0.619 54.987 55.803 -0.328 0.000 0.784 86 Q CB 2.134 30.735 28.738 -0.229 0.000 1.264 86 Q HN 0.574 nan 8.270 nan 0.000 0.448 87 L N 1.850 122.975 121.223 -0.163 0.000 2.294 87 L HA 0.826 5.166 4.340 0.000 0.000 0.283 87 L C -0.325 176.481 176.870 -0.106 0.000 1.015 87 L CA 0.250 55.065 54.840 -0.042 0.000 0.831 87 L CB 1.273 43.416 42.059 0.141 0.000 1.217 87 L HN 0.728 nan 8.230 nan 0.000 0.420 88 G N 3.652 112.242 108.800 -0.350 0.000 2.430 88 G HA2 0.242 4.202 3.960 0.000 0.000 0.300 88 G HA3 0.242 4.202 3.960 0.000 0.000 0.300 88 G C -0.771 173.697 174.900 -0.719 0.000 1.330 88 G CA -0.816 43.784 45.100 -0.834 0.000 0.813 88 G HN 0.390 nan 8.290 nan 0.000 0.487 89 L N 0.429 121.223 121.223 -0.715 0.000 2.783 89 L HA 0.295 4.635 4.340 0.000 0.000 0.236 89 L C 0.117 176.868 176.870 -0.199 0.000 1.225 89 L CA -0.019 54.606 54.840 -0.359 0.000 1.026 89 L CB 0.052 41.963 42.059 -0.247 0.000 1.314 89 L HN 0.448 nan 8.230 nan 0.000 0.489 90 D N -0.325 119.958 120.400 -0.195 0.000 2.192 90 D HA 0.340 4.980 4.640 0.000 0.000 0.246 90 D C 0.568 176.810 176.300 -0.096 0.000 1.042 90 D CA -0.359 53.568 54.000 -0.121 0.000 0.847 90 D CB 1.577 42.311 40.800 -0.110 0.000 1.186 90 D HN -0.032 nan 8.370 nan 0.000 0.461 91 L N 2.935 124.117 121.223 -0.067 0.000 2.609 91 L HA 0.313 4.653 4.340 0.000 0.000 0.230 91 L C 2.218 179.061 176.870 -0.045 0.000 1.087 91 L CA 0.193 55.001 54.840 -0.053 0.000 0.874 91 L CB -0.082 41.953 42.059 -0.040 0.000 1.114 91 L HN 0.525 nan 8.230 nan 0.000 0.488 92 A N 1.066 123.860 122.820 -0.043 0.000 1.892 92 A HA 0.030 4.350 4.320 0.000 0.000 0.218 92 A C 1.435 178.995 177.584 -0.039 0.000 1.188 92 A CA 1.768 53.784 52.037 -0.035 0.000 0.631 92 A CB -0.431 18.550 19.000 -0.031 0.000 0.822 92 A HN 0.354 nan 8.150 nan 0.000 0.447 93 A N -1.895 120.895 122.820 -0.050 0.000 2.282 93 A HA 0.568 4.888 4.320 0.000 0.000 0.324 93 A C 0.929 178.474 177.584 -0.066 0.000 1.119 93 A CA -0.033 51.971 52.037 -0.055 0.000 0.880 93 A CB 0.247 19.211 19.000 -0.060 0.000 1.294 93 A HN 0.916 nan 8.150 nan 0.000 0.493 94 G N 0.186 108.943 108.800 -0.073 0.000 3.180 94 G HA2 0.351 4.311 3.960 0.000 0.000 0.252 94 G HA3 0.351 4.311 3.960 0.000 0.000 0.252 94 G C -0.159 174.679 174.900 -0.103 0.000 0.871 94 G CA -0.035 45.018 45.100 -0.078 0.000 1.979 94 G HN 0.635 nan 8.290 nan 0.000 0.624 95 E N 0.616 120.752 120.200 -0.106 0.000 2.079 95 E HA 0.239 4.589 4.350 0.000 0.000 0.252 95 E C 0.108 176.635 176.600 -0.121 0.000 0.992 95 E CA -0.585 55.733 56.400 -0.136 0.000 0.829 95 E CB 0.741 30.343 29.700 -0.164 0.000 1.158 95 E HN 0.112 nan 8.360 nan 0.000 0.435 96 R N 2.126 122.579 120.500 -0.078 0.000 2.357 96 R HA 0.165 4.505 4.340 0.000 0.000 0.296 96 R C -1.777 174.505 176.300 -0.030 0.000 1.052 96 R CA -2.013 54.065 56.100 -0.037 0.000 0.988 96 R CB 0.454 30.765 30.300 0.019 0.000 1.025 96 R HN 0.223 nan 8.270 nan 0.000 0.469 97 P HA -0.181 nan 4.420 nan 0.000 0.222 97 P C -0.571 176.796 177.300 0.112 0.000 1.142 97 P CA 1.342 64.467 63.100 0.041 0.000 0.788 97 P CB 0.332 32.068 31.700 0.060 0.000 0.767 98 Q N -2.929 116.906 119.800 0.058 0.000 2.605 98 Q HA 0.689 5.029 4.340 0.000 0.000 0.296 98 Q C -1.221 174.844 176.000 0.108 0.000 1.056 98 Q CA -0.773 55.030 55.803 -0.001 0.000 0.778 98 Q CB 2.257 30.905 28.738 -0.151 0.000 1.497 98 Q HN -0.116 nan 8.270 nan 0.000 0.443 99 F N 0.136 119.990 119.950 -0.160 0.000 2.878 99 F HA 0.517 5.044 4.527 0.000 0.000 0.322 99 F C -2.389 173.309 175.800 -0.171 0.000 1.154 99 F CA -0.777 57.125 58.000 -0.163 0.000 0.896 99 F CB 1.135 40.026 39.000 -0.180 0.000 1.313 99 F HN 0.453 nan 8.300 nan 0.000 0.451 100 L N 4.062 124.823 121.223 -0.770 0.000 2.436 100 L HA 0.827 5.167 4.340 0.000 0.000 0.268 100 L C -1.929 174.684 176.870 -0.429 0.000 0.974 100 L CA -0.770 53.812 54.840 -0.429 0.000 0.826 100 L CB 1.825 43.644 42.059 -0.399 0.000 1.291 100 L HN 0.575 nan 8.230 nan 0.000 0.406 101 V N 7.715 127.465 119.914 -0.273 0.000 2.347 101 V HA 0.693 4.813 4.120 0.000 0.000 0.280 101 V C -2.261 173.609 176.094 -0.373 0.000 1.021 101 V CA -1.766 60.278 62.300 -0.427 0.000 0.847 101 V CB 1.479 32.785 31.823 -0.862 0.000 0.990 101 V HN 0.778 nan 8.190 nan 0.000 0.444 102 P HA 0.277 nan 4.420 nan 0.000 0.277 102 P C -0.541 176.665 177.300 -0.157 0.000 1.240 102 P CA -0.541 62.446 63.100 -0.189 0.000 0.798 102 P CB 0.917 32.524 31.700 -0.156 0.000 0.979 103 K N 0.289 120.655 120.400 -0.057 0.000 2.185 103 K HA 0.176 4.496 4.320 0.000 0.000 0.245 103 K C 1.257 177.871 176.600 0.023 0.000 1.035 103 K CA 0.175 56.475 56.287 0.022 0.000 0.847 103 K CB -1.164 31.365 32.500 0.049 0.000 1.056 103 K HN 0.660 nan 8.250 nan 0.000 0.518 104 G N -0.691 108.155 108.800 0.076 0.000 2.480 104 G HA2 -0.409 3.551 3.960 0.000 0.000 0.246 104 G HA3 -0.409 3.551 3.960 0.000 0.000 0.246 104 G C 0.453 175.399 174.900 0.078 0.000 1.073 104 G CA 0.625 45.772 45.100 0.077 0.000 0.643 104 G HN 1.177 nan 8.290 nan 0.000 0.525 105 C N 0.956 120.280 119.300 0.041 0.000 2.452 105 C HA 0.782 5.242 4.460 0.000 0.000 0.379 105 C C 0.994 176.073 174.990 0.149 0.000 1.275 105 C CA -1.788 57.245 59.018 0.024 0.000 2.056 105 C CB 0.055 27.753 27.740 -0.071 0.000 2.506 105 C HN 0.454 nan 8.230 nan 0.000 0.560 106 I N 5.270 125.887 120.570 0.080 0.000 2.363 106 I HA 0.345 4.515 4.170 0.000 0.000 0.292 106 I C 0.212 176.345 176.117 0.027 0.000 1.075 106 I CA 0.438 61.769 61.300 0.052 0.000 1.333 106 I CB -0.266 37.745 38.000 0.018 0.000 1.415 106 I HN 0.789 nan 8.210 nan 0.000 0.502 107 F N 4.486 124.336 119.950 -0.168 0.000 2.664 107 F HA 1.022 5.549 4.527 0.000 0.000 0.329 107 F C 0.029 175.947 175.800 0.195 0.000 1.090 107 F CA -1.356 56.630 58.000 -0.023 0.000 0.978 107 F CB 1.187 40.127 39.000 -0.100 0.000 1.378 107 F HN 0.402 nan 8.300 nan 0.000 0.495 108 G N -0.462 108.560 108.800 0.370 0.000 2.495 108 G HA2 0.536 4.496 3.960 0.000 0.000 0.294 108 G HA3 0.536 4.496 3.960 0.000 0.000 0.294 108 G C -2.095 173.018 174.900 0.356 0.000 1.397 108 G CA -0.313 44.955 45.100 0.279 0.000 0.790 108 G HN 0.997 nan 8.290 nan 0.000 0.486 109 S N -1.791 114.101 115.700 0.320 0.000 2.671 109 S HA 1.007 5.477 4.470 0.000 0.000 0.277 109 S C -0.490 174.286 174.600 0.292 0.000 1.165 109 S CA 0.652 59.065 58.200 0.356 0.000 0.822 109 S CB 1.588 64.974 63.200 0.310 0.000 1.150 109 S HN 2.439 nan 8.310 nan 0.000 0.479 113 Q N 1.114 120.951 119.800 0.062 0.000 2.486 113 Q HA 0.378 4.718 4.340 0.000 0.000 0.274 113 Q C -0.805 175.235 176.000 0.067 0.000 1.076 113 Q CA -0.401 55.437 55.803 0.058 0.000 0.872 113 Q CB 0.977 29.747 28.738 0.053 0.000 1.383 113 Q HN 0.078 nan 8.270 nan 0.000 0.478 114 D N -0.731 119.709 120.400 0.067 0.000 2.132 114 D HA 0.328 4.968 4.640 0.000 0.000 0.265 114 D C 0.803 177.163 176.300 0.099 0.000 1.194 114 D CA 1.012 55.057 54.000 0.075 0.000 0.988 114 D CB -0.235 40.604 40.800 0.065 0.000 1.167 114 D HN 0.615 nan 8.370 nan 0.000 0.517 115 G N -0.366 108.504 108.800 0.116 0.000 2.527 115 G HA2 -0.142 3.818 3.960 0.000 0.000 0.262 115 G HA3 -0.142 3.818 3.960 0.000 0.000 0.262 115 G C -0.445 174.610 174.900 0.260 0.000 1.153 115 G CA 0.365 45.576 45.100 0.185 0.000 0.954 115 G HN 0.710 nan 8.290 nan 0.000 0.552 116 F N -0.289 119.649 119.950 -0.021 0.000 2.626 116 F HA 0.882 5.409 4.527 -0.000 0.000 0.311 116 F C -0.352 175.409 175.800 -0.064 0.000 1.088 116 F CA -1.107 56.857 58.000 -0.061 0.000 0.949 116 F CB 1.853 40.776 39.000 -0.128 0.000 1.322 116 F HN 1.232 nan 8.300 nan 0.000 0.461 117 S N 3.182 118.706 115.700 -0.294 0.000 2.736 117 S HA 0.701 5.171 4.470 0.000 0.000 0.285 117 S C -2.182 172.251 174.600 -0.279 0.000 1.163 117 S CA -0.456 57.528 58.200 -0.360 0.000 1.025 117 S CB 0.975 64.138 63.200 -0.062 0.000 1.030 117 S HN 0.956 nan 8.310 nan 0.000 0.486 118 L N 6.550 127.521 121.223 -0.420 0.000 2.313 118 L HA 0.831 5.171 4.340 0.000 0.000 0.283 118 L C -1.085 175.750 176.870 -0.059 0.000 1.013 118 L CA -0.216 54.509 54.840 -0.191 0.000 0.816 118 L CB 1.513 43.421 42.059 -0.252 0.000 1.236 118 L HN 0.553 nan 8.230 nan 0.000 0.419 119 V N 3.016 123.028 119.914 0.164 0.000 3.074 119 V HA 0.875 4.995 4.120 0.000 0.000 0.314 119 V C 0.265 176.584 176.094 0.376 0.000 1.117 119 V CA -0.548 61.888 62.300 0.226 0.000 1.014 119 V CB 1.855 33.776 31.823 0.164 0.000 1.057 119 V HN 0.834 nan 8.190 nan 0.000 0.438 120 G N -0.406 108.525 108.800 0.218 0.000 2.416 120 G HA2 0.609 4.569 3.960 0.000 0.000 0.329 120 G HA3 0.609 4.569 3.960 0.000 0.000 0.329 120 G C -0.902 173.983 174.900 -0.025 0.000 1.173 120 G CA -0.280 44.918 45.100 0.164 0.000 0.929 120 G HN 0.812 nan 8.290 nan 0.000 0.475 124 S N 3.599 119.359 115.700 0.100 0.000 2.338 124 S HA 0.144 4.614 4.470 0.000 0.000 0.218 124 S C -1.345 173.248 174.600 -0.011 0.000 1.032 124 S CA 1.861 60.122 58.200 0.102 0.000 0.999 124 S CB -0.680 62.526 63.200 0.009 0.000 0.905 124 S HN 0.815 nan 8.310 nan 0.000 0.439 125 P HA 0.196 nan 4.420 nan 0.000 0.263 125 P C 0.001 177.264 177.300 -0.061 0.000 1.276 125 P CA 0.114 63.054 63.100 -0.268 0.000 0.986 125 P CB -0.098 31.438 31.700 -0.273 0.000 1.105 126 G N 3.925 112.709 108.800 -0.026 0.000 2.572 126 G HA2 -0.201 3.759 3.960 0.000 0.000 0.254 126 G HA3 -0.201 3.759 3.960 0.000 0.000 0.254 126 G C -0.457 174.464 174.900 0.036 0.000 0.688 126 G CA -0.282 44.829 45.100 0.019 0.000 1.025 126 G HN 0.390 nan 8.290 nan 0.000 0.313 127 F N 3.774 123.674 119.950 -0.082 0.000 2.420 127 F HA 0.595 5.122 4.527 0.000 0.000 0.352 127 F C 0.903 176.586 175.800 -0.195 0.000 1.108 127 F CA 0.033 57.952 58.000 -0.136 0.000 1.162 127 F CB 1.324 40.210 39.000 -0.190 0.000 1.118 127 F HN 0.714 nan 8.300 nan 0.000 0.510 128 T N 1.789 115.669 114.554 -1.123 0.000 2.883 128 T HA 0.367 4.718 4.350 0.000 0.000 0.296 128 T C 0.291 174.280 174.700 -1.186 0.000 1.117 128 T CA -0.591 60.993 62.100 -0.860 0.000 1.006 128 T CB 0.892 69.565 68.868 -0.325 0.000 1.191 128 T HN 0.349 nan 8.240 nan 0.000 0.508 129 F N 0.599 120.273 119.950 -0.459 0.000 2.604 129 F HA 0.140 4.667 4.527 0.000 0.000 0.298 129 F C 1.649 177.419 175.800 -0.049 0.000 1.131 129 F CA 0.338 58.216 58.000 -0.203 0.000 1.457 129 F CB -0.605 38.383 39.000 -0.021 0.000 1.095 129 F HN 0.607 nan 8.300 nan 0.000 0.574 130 D N -0.257 120.154 120.400 0.018 0.000 2.144 130 D HA -0.138 4.502 4.640 0.000 0.000 0.200 130 D C 0.851 177.176 176.300 0.042 0.000 0.978 130 D CA 1.293 55.321 54.000 0.047 0.000 0.833 130 D CB -0.267 40.542 40.800 0.015 0.000 0.961 130 D HN 0.199 nan 8.370 nan 0.000 0.470 131 D N -0.140 120.232 120.400 -0.046 0.000 2.676 131 D HA 0.091 4.731 4.640 0.000 0.000 0.239 131 D C -0.464 175.942 176.300 0.177 0.000 1.213 131 D CA -0.100 53.913 54.000 0.023 0.000 0.835 131 D CB -0.417 40.363 40.800 -0.034 0.000 1.009 131 D HN 0.119 nan 8.370 nan 0.000 0.479 132 F N 0.787 120.756 119.950 0.032 0.000 2.591 132 F HA 0.385 4.912 4.527 0.000 0.000 0.309 132 F C -1.376 174.501 175.800 0.129 0.000 1.098 132 F CA -0.942 57.151 58.000 0.155 0.000 0.937 132 F CB 1.957 41.109 39.000 0.253 0.000 1.250 132 F HN -0.273 nan 8.300 nan 0.000 0.447 133 E N 5.177 124.912 120.200 -0.774 0.000 2.278 133 E HA 0.461 4.811 4.350 0.000 0.000 0.272 133 E C -2.029 173.881 176.600 -1.150 0.000 0.890 133 E CA -0.981 54.989 56.400 -0.717 0.000 0.770 133 E CB 2.873 32.367 29.700 -0.344 0.000 1.212 133 E HN 0.500 nan 8.360 nan 0.000 0.415 134 L N 4.595 125.348 121.223 -0.784 0.000 2.318 134 L HA 0.491 4.831 4.340 0.000 0.000 0.277 134 L C -1.607 175.193 176.870 -0.117 0.000 1.008 134 L CA -0.154 54.400 54.840 -0.477 0.000 0.846 134 L CB 0.195 42.145 42.059 -0.182 0.000 1.220 134 L HN 0.458 nan 8.230 nan 0.000 0.423 135 F N 1.885 121.848 119.950 0.022 0.000 2.378 135 F HA 0.515 5.042 4.527 0.000 0.000 0.325 135 F C 1.122 176.962 175.800 0.066 0.000 1.097 135 F CA -0.753 57.270 58.000 0.039 0.000 1.079 135 F CB 1.738 40.770 39.000 0.053 0.000 1.240 135 F HN 0.495 nan 8.300 nan 0.000 0.519 136 S N 0.172 116.022 115.700 0.250 0.000 2.707 136 S HA 0.065 4.535 4.470 0.000 0.000 0.276 136 S C 0.745 175.424 174.600 0.132 0.000 1.179 136 S CA -0.590 57.692 58.200 0.136 0.000 0.992 136 S CB 1.571 64.818 63.200 0.078 0.000 1.030 136 S HN 0.780 nan 8.310 nan 0.000 0.554 137 Q N -0.051 119.794 119.800 0.074 0.000 2.364 137 Q HA -0.084 4.256 4.340 0.000 0.000 0.207 137 Q C 1.314 177.353 176.000 0.064 0.000 0.970 137 Q CA 1.199 57.049 55.803 0.079 0.000 0.888 137 Q CB 0.008 28.763 28.738 0.027 0.000 0.951 137 Q HN 0.759 nan 8.270 nan 0.000 0.469 138 E N 0.094 120.320 120.200 0.044 0.000 1.999 138 E HA -0.166 4.184 4.350 0.000 0.000 0.194 138 E C 1.927 178.529 176.600 0.004 0.000 0.995 138 E CA 0.985 57.396 56.400 0.019 0.000 0.825 138 E CB -0.205 29.501 29.700 0.009 0.000 0.777 138 E HN 0.418 nan 8.360 nan 0.000 0.459 139 A N 1.259 124.074 122.820 -0.009 0.000 1.917 139 A HA -0.175 4.145 4.320 0.000 0.000 0.219 139 A C 1.870 179.409 177.584 -0.074 0.000 1.182 139 A CA 1.096 53.089 52.037 -0.074 0.000 0.633 139 A CB -0.673 18.250 19.000 -0.128 0.000 0.819 139 A HN 0.276 nan 8.150 nan 0.000 0.448 140 L N -0.456 120.786 121.223 0.033 0.000 2.821 140 L HA 0.291 4.631 4.340 0.000 0.000 0.239 140 L C 0.744 177.674 176.870 0.100 0.000 1.391 140 L CA -0.014 54.881 54.840 0.092 0.000 1.231 140 L CB 0.146 42.361 42.059 0.261 0.000 1.598 140 L HN 0.452 nan 8.230 nan 0.000 0.428 141 L N -0.930 120.308 121.223 0.024 0.000 3.188 141 L HA 0.418 4.758 4.340 0.000 0.000 0.327 141 L C 0.925 177.789 176.870 -0.010 0.000 1.009 141 L CA 0.553 55.417 54.840 0.040 0.000 1.373 141 L CB 0.040 42.125 42.059 0.044 0.000 2.331 141 L HN 0.188 nan 8.230 nan 0.000 0.594 145 P HA -0.112 nan 4.420 nan 0.000 0.229 145 P C 1.692 179.078 177.300 0.143 0.000 1.160 145 P CA 1.217 64.393 63.100 0.128 0.000 0.777 145 P CB 0.408 32.151 31.700 0.072 0.000 0.814 146 Q N -0.665 119.243 119.800 0.180 0.000 2.291 146 Q HA -0.176 4.164 4.340 0.000 0.000 0.205 146 Q C 0.521 176.569 176.000 0.079 0.000 0.970 146 Q CA 1.721 57.600 55.803 0.127 0.000 0.876 146 Q CB -1.274 27.545 28.738 0.136 0.000 0.935 146 Q HN 0.394 nan 8.270 nan 0.000 0.455 147 H N 0.670 119.795 119.070 0.090 0.000 2.537 147 H HA 0.237 4.793 4.556 0.000 0.000 0.295 147 H C 1.412 176.813 175.328 0.121 0.000 1.054 147 H CA 0.085 56.192 56.048 0.099 0.000 1.156 147 H CB 0.488 30.305 29.762 0.092 0.000 1.468 147 H HN 0.283 nan 8.280 nan 0.000 0.551 148 K N 0.815 121.316 120.400 0.169 0.000 2.211 148 K HA -0.155 4.165 4.320 0.000 0.000 0.204 148 K C 2.022 178.684 176.600 0.102 0.000 1.047 148 K CA 1.072 57.438 56.287 0.132 0.000 0.935 148 K CB -0.009 32.542 32.500 0.086 0.000 0.728 148 K HN 0.348 nan 8.250 nan 0.000 0.452 149 A N 0.410 123.274 122.820 0.074 0.000 2.070 149 A HA -0.085 4.235 4.320 0.000 0.000 0.220 149 A C 2.012 179.631 177.584 0.059 0.000 1.159 149 A CA 1.513 53.578 52.037 0.046 0.000 0.656 149 A CB -0.151 18.859 19.000 0.016 0.000 0.800 149 A HN 0.267 nan 8.150 nan 0.000 0.453 150 V N -1.189 118.800 119.914 0.124 0.000 3.379 150 V HA -0.018 4.102 4.120 0.000 0.000 0.249 150 V C 2.146 178.340 176.094 0.166 0.000 1.184 150 V CA 1.179 63.554 62.300 0.125 0.000 1.106 150 V CB 0.308 32.284 31.823 0.254 0.000 0.826 150 V HN 0.241 nan 8.190 nan 0.000 0.465 151 V N 0.633 120.719 119.914 0.287 0.000 2.469 151 V HA -0.317 3.803 4.120 0.000 0.000 0.251 151 V C 2.430 178.566 176.094 0.070 0.000 1.064 151 V CA 2.453 64.949 62.300 0.326 0.000 1.066 151 V CB -0.883 31.124 31.823 0.307 0.000 0.667 151 V HN 0.616 nan 8.190 nan 0.000 0.461 152 Q N 0.086 119.909 119.800 0.038 0.000 1.985 152 Q HA -0.300 4.040 4.340 0.000 0.000 0.207 152 Q C 2.389 178.348 176.000 -0.068 0.000 0.996 152 Q CA 2.023 57.819 55.803 -0.012 0.000 0.851 152 Q CB -0.296 28.441 28.738 -0.001 0.000 0.921 152 Q HN 0.500 nan 8.270 nan 0.000 0.418 153 K N 0.894 121.239 120.400 -0.091 0.000 1.985 153 K HA -0.070 4.250 4.320 0.000 0.000 0.210 153 K C 1.529 178.042 176.600 -0.144 0.000 1.047 153 K CA 1.031 57.254 56.287 -0.106 0.000 0.932 153 K CB -0.328 32.093 32.500 -0.132 0.000 0.716 153 K HN 0.118 nan 8.250 nan 0.000 0.439 154 L N 0.942 121.961 121.223 -0.340 0.000 2.930 154 L HA 0.148 4.488 4.340 0.000 0.000 0.250 154 L C 0.100 176.649 176.870 -0.535 0.000 1.320 154 L CA -0.376 54.148 54.840 -0.527 0.000 1.163 154 L CB -0.559 40.759 42.059 -1.234 0.000 1.542 154 L HN 0.038 nan 8.230 nan 0.000 0.428 155 S N -0.085 115.414 115.700 -0.334 0.000 2.586 155 S HA 0.502 4.972 4.470 0.000 0.000 0.277 155 S C -1.093 173.265 174.600 -0.404 0.000 1.131 155 S CA -0.812 57.173 58.200 -0.358 0.000 0.848 155 S CB 1.433 64.586 63.200 -0.078 0.000 1.091 155 S HN 0.324 nan 8.310 nan 0.000 0.453 156 R N 2.201 122.465 120.500 -0.392 0.000 2.711 156 R HA 0.589 4.929 4.340 0.000 0.000 0.284 156 R C -2.552 173.689 176.300 -0.098 0.000 0.968 156 R CA -2.258 53.696 56.100 -0.243 0.000 0.924 156 R CB 1.682 31.833 30.300 -0.249 0.000 1.162 156 R HN 0.465 nan 8.270 nan 0.000 0.465 157 P HA 0.023 nan 4.420 nan 0.000 0.272 157 P C -0.395 176.899 177.300 -0.010 0.000 1.223 157 P CA 0.122 63.209 63.100 -0.021 0.000 0.784 157 P CB 0.842 32.533 31.700 -0.015 0.000 0.923 158 E N 0.000 120.201 120.200 0.002 0.000 2.725 158 E HA 0.000 4.350 4.350 0.000 0.000 0.291 158 E CA 0.000 56.404 56.400 0.007 0.000 0.976 158 E CB 0.000 29.703 29.700 0.005 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440