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 3jtw_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARKVILFIAX SIDNYIADDQ GAVDWLEKNV HGTESDDSYE KXYSKIDTVI DATA SEQUENCE XGRTTYEQVT QKXXXXKYVY ADRQTYIVTS HLGEDTDKIK YWKQSPVELV DATA SEQUENCE KRIQKEKGKD VWIVGGAKII DPLVQANLID TYILTTVPIF LGSGIRLFDR DATA SEQUENCE LEEQVPVRLI DVYQKNELVY SIYQRG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.572 177.584 -0.021 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 R N 0.972 121.457 120.500 -0.026 0.000 2.291 3 R HA 0.298 4.638 4.340 -0.000 0.000 0.333 3 R C -0.724 175.558 176.300 -0.030 0.000 1.082 3 R CA -0.307 55.774 56.100 -0.032 0.000 0.948 3 R CB 0.303 30.579 30.300 -0.040 0.000 1.009 3 R HN 0.331 nan 8.270 nan 0.000 0.460 4 K N 2.502 122.887 120.400 -0.026 0.000 2.205 4 K HA 0.234 4.554 4.320 -0.000 0.000 0.279 4 K C -0.136 176.450 176.600 -0.023 0.000 1.027 4 K CA -0.599 55.675 56.287 -0.021 0.000 0.932 4 K CB 1.846 34.339 32.500 -0.012 0.000 1.032 4 K HN 0.211 nan 8.250 nan 0.000 0.466 5 V N 4.995 124.891 119.914 -0.029 0.000 2.383 5 V HA 0.390 4.510 4.120 -0.000 0.000 0.275 5 V C 0.311 176.388 176.094 -0.028 0.000 1.036 5 V CA -0.670 61.612 62.300 -0.030 0.000 0.889 5 V CB 0.736 32.527 31.823 -0.054 0.000 0.985 5 V HN 0.546 nan 8.190 nan 0.000 0.459 6 I N 5.694 126.284 120.570 0.033 0.000 2.465 6 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 6 I C -0.515 175.713 176.117 0.184 0.000 1.014 6 I CA -0.465 60.875 61.300 0.067 0.000 1.093 6 I CB 1.932 39.975 38.000 0.072 0.000 1.267 6 I HN 0.338 nan 8.210 nan 0.000 0.431 7 L N 6.049 127.339 121.223 0.113 0.000 2.289 7 L HA 0.454 4.794 4.340 -0.000 0.000 0.285 7 L C -1.070 176.018 176.870 0.364 0.000 1.049 7 L CA -0.426 54.572 54.840 0.263 0.000 0.804 7 L CB 1.335 43.485 42.059 0.152 0.000 1.195 7 L HN 0.503 nan 8.230 nan 0.000 0.428 8 F N 5.818 125.978 119.950 0.350 0.000 2.659 8 F HA 0.640 5.167 4.527 -0.000 0.000 0.342 8 F C -0.980 175.032 175.800 0.354 0.000 1.168 8 F CA -0.425 57.708 58.000 0.221 0.000 1.003 8 F CB 1.054 39.973 39.000 -0.136 0.000 1.267 8 F HN 0.298 nan 8.300 nan 0.000 0.463 9 I N 4.373 124.921 120.570 -0.036 0.000 2.827 9 I HA 0.819 4.989 4.170 -0.000 0.000 0.298 9 I C -1.352 174.690 176.117 -0.126 0.000 1.235 9 I CA -0.492 60.834 61.300 0.044 0.000 1.021 9 I CB 1.963 40.052 38.000 0.148 0.000 1.259 9 I HN 0.655 nan 8.210 nan 0.000 0.427 13 I N 1.287 121.730 120.570 -0.212 0.000 2.264 13 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 13 I C 1.510 177.518 176.117 -0.182 0.000 1.111 13 I CA 2.017 63.126 61.300 -0.317 0.000 1.382 13 I CB -0.515 36.998 38.000 -0.812 0.000 1.060 13 I HN 0.852 nan 8.210 nan 0.000 0.418 14 D N -0.059 120.272 120.400 -0.115 0.000 2.344 14 D HA -0.074 4.566 4.640 -0.000 0.000 0.242 14 D C 0.089 176.237 176.300 -0.254 0.000 1.159 14 D CA -0.057 53.926 54.000 -0.028 0.000 0.859 14 D CB -0.795 40.116 40.800 0.185 0.000 0.925 14 D HN 0.189 nan 8.370 nan 0.000 0.510 15 N N -0.747 117.856 118.700 -0.163 0.000 2.747 15 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 15 N C -1.337 174.014 175.510 -0.265 0.000 1.107 15 N CA 0.487 53.436 53.050 -0.168 0.000 0.707 15 N CB -2.117 36.297 38.487 -0.121 0.000 1.054 15 N HN 0.416 nan 8.380 nan 0.000 0.555 16 Y N 0.091 120.376 120.300 -0.024 0.000 2.323 16 Y HA 0.390 4.939 4.550 -0.000 0.000 0.331 16 Y C 1.989 177.961 175.900 0.121 0.000 1.092 16 Y CA -0.728 57.358 58.100 -0.023 0.000 1.150 16 Y CB 0.641 39.016 38.460 -0.141 0.000 1.200 16 Y HN 0.115 nan 8.280 nan 0.000 0.472 17 I N -0.661 120.096 120.570 0.312 0.000 3.941 17 I HA 0.668 4.838 4.170 -0.000 0.000 0.321 17 I C 0.546 176.930 176.117 0.444 0.000 1.284 17 I CA 0.030 61.522 61.300 0.320 0.000 1.226 17 I CB 0.368 38.444 38.000 0.127 0.000 1.045 17 I HN 0.427 nan 8.210 nan 0.000 0.420 18 A N 1.476 124.563 122.820 0.444 0.000 2.601 18 A HA 0.552 4.872 4.320 -0.000 0.000 0.291 18 A C -1.559 176.167 177.584 0.238 0.000 1.075 18 A CA -0.550 51.760 52.037 0.456 0.000 0.671 18 A CB 0.965 20.113 19.000 0.246 0.000 1.277 18 A HN 0.311 nan 8.150 nan 0.000 0.417 19 D N -0.373 120.153 120.400 0.209 0.000 2.478 19 D HA 0.374 5.013 4.640 -0.000 0.000 0.269 19 D C 0.126 176.401 176.300 -0.042 0.000 1.232 19 D CA -0.026 53.931 54.000 -0.071 0.000 1.059 19 D CB 0.131 40.883 40.800 -0.081 0.000 1.104 19 D HN 0.336 nan 8.370 nan 0.000 0.566 20 D N -1.204 119.137 120.400 -0.099 0.000 2.190 20 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 20 D C 1.354 177.647 176.300 -0.012 0.000 0.992 20 D CA 1.239 55.203 54.000 -0.061 0.000 0.854 20 D CB -0.053 40.702 40.800 -0.074 0.000 0.936 20 D HN 0.321 nan 8.370 nan 0.000 0.462 21 Q N -0.546 119.258 119.800 0.006 0.000 2.365 21 Q HA 0.225 4.565 4.340 -0.000 0.000 0.203 21 Q C 1.489 177.514 176.000 0.041 0.000 0.929 21 Q CA 0.636 56.453 55.803 0.022 0.000 0.948 21 Q CB 0.216 28.968 28.738 0.025 0.000 1.043 21 Q HN 0.320 nan 8.270 nan 0.000 0.505 22 G N 0.585 109.419 108.800 0.058 0.000 2.168 22 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.263 22 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.263 22 G C 0.366 175.326 174.900 0.100 0.000 0.977 22 G CA 0.334 45.480 45.100 0.077 0.000 0.659 22 G HN 0.670 nan 8.290 nan 0.000 0.533 23 A N -0.556 122.339 122.820 0.125 0.000 2.302 23 A HA 0.813 5.133 4.320 -0.000 0.000 0.285 23 A C 1.225 178.938 177.584 0.215 0.000 1.105 23 A CA 0.388 52.503 52.037 0.129 0.000 0.816 23 A CB 1.445 20.513 19.000 0.113 0.000 1.067 23 A HN 1.612 nan 8.150 nan 0.000 0.489 24 V N -1.332 118.589 119.914 0.011 0.000 3.078 24 V HA 0.215 4.335 4.120 -0.000 0.000 0.344 24 V C 0.461 176.266 176.094 -0.481 0.000 1.409 24 V CA 0.271 62.355 62.300 -0.361 0.000 1.146 24 V CB -0.332 31.287 31.823 -0.340 0.000 1.126 24 V HN 0.686 nan 8.190 nan 0.000 0.513 25 D N 2.399 122.708 120.400 -0.152 0.000 2.133 25 D HA -0.222 4.418 4.640 -0.000 0.000 0.192 25 D C 1.989 178.221 176.300 -0.113 0.000 1.001 25 D CA 2.460 56.410 54.000 -0.083 0.000 0.844 25 D CB -0.266 40.559 40.800 0.040 0.000 0.944 25 D HN 0.860 nan 8.370 nan 0.000 0.447 26 W N 1.358 122.648 121.300 -0.017 0.000 2.359 26 W HA -0.125 4.535 4.660 -0.000 0.000 0.275 26 W C 1.596 178.101 176.519 -0.023 0.000 1.217 26 W CA 0.232 57.566 57.345 -0.018 0.000 1.196 26 W CB -1.246 28.207 29.460 -0.011 0.000 1.129 26 W HN 0.045 nan 8.180 nan 0.000 0.566 27 L N 0.746 121.522 121.223 -0.745 0.000 1.976 27 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 27 L C 3.070 179.787 176.870 -0.254 0.000 1.071 27 L CA 1.671 56.134 54.840 -0.628 0.000 0.746 27 L CB -0.959 40.632 42.059 -0.779 0.000 0.890 27 L HN -0.144 nan 8.230 nan 0.000 0.432 28 E N 0.337 120.403 120.200 -0.224 0.000 2.118 28 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 28 E C 2.074 178.610 176.600 -0.107 0.000 0.992 28 E CA 1.124 57.443 56.400 -0.136 0.000 0.804 28 E CB -0.034 29.596 29.700 -0.116 0.000 0.741 28 E HN 0.131 nan 8.360 nan 0.000 0.458 29 K N 0.958 121.313 120.400 -0.076 0.000 2.280 29 K HA -0.046 4.273 4.320 -0.000 0.000 0.202 29 K C 1.098 177.641 176.600 -0.096 0.000 1.047 29 K CA 0.887 57.145 56.287 -0.048 0.000 0.942 29 K CB 0.043 32.557 32.500 0.023 0.000 0.739 29 K HN 0.008 nan 8.250 nan 0.000 0.457 30 N N 0.008 118.659 118.700 -0.082 0.000 2.204 30 N HA 0.058 4.798 4.740 -0.000 0.000 0.219 30 N C -1.080 174.320 175.510 -0.184 0.000 1.151 30 N CA -0.041 52.943 53.050 -0.109 0.000 0.867 30 N CB 1.044 39.598 38.487 0.112 0.000 1.043 30 N HN -0.123 nan 8.380 nan 0.000 0.516 31 V N 2.175 121.966 119.914 -0.205 0.000 2.488 31 V HA 0.084 4.204 4.120 -0.000 0.000 0.277 31 V C 0.132 176.068 176.094 -0.263 0.000 1.046 31 V CA -0.087 62.134 62.300 -0.131 0.000 0.986 31 V CB 0.742 32.526 31.823 -0.065 0.000 0.989 31 V HN 0.209 nan 8.190 nan 0.000 0.475 32 H N 4.166 123.259 119.070 0.037 0.000 2.697 32 H HA 0.613 5.169 4.556 -0.000 0.000 0.270 32 H C 0.516 175.867 175.328 0.039 0.000 1.188 32 H CA 0.503 56.572 56.048 0.036 0.000 1.322 32 H CB 1.474 31.259 29.762 0.037 0.000 1.405 32 H HN 0.981 nan 8.280 nan 0.000 0.502 33 G N 1.001 109.864 108.800 0.105 0.000 2.340 33 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.527 33 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.527 33 G C 0.215 175.147 174.900 0.053 0.000 1.381 33 G CA -0.199 44.950 45.100 0.081 0.000 1.001 33 G HN 0.424 nan 8.290 nan 0.000 0.626 34 T N -2.302 112.279 114.554 0.045 0.000 3.200 34 T HA 0.464 4.813 4.350 -0.000 0.000 0.284 34 T C 0.327 175.047 174.700 0.034 0.000 1.009 34 T CA 0.297 62.416 62.100 0.033 0.000 0.907 34 T CB 0.257 69.139 68.868 0.023 0.000 1.120 34 T HN 0.575 nan 8.240 nan 0.000 0.534 35 E N 2.557 122.783 120.200 0.043 0.000 2.383 35 E HA 0.342 4.692 4.350 -0.000 0.000 0.264 35 E C 0.275 176.897 176.600 0.036 0.000 1.050 35 E CA -0.316 56.105 56.400 0.035 0.000 0.896 35 E CB 0.850 30.573 29.700 0.038 0.000 0.982 35 E HN 0.592 nan 8.360 nan 0.000 0.424 36 S N 1.613 117.326 115.700 0.021 0.000 2.576 36 S HA 0.150 4.620 4.470 -0.000 0.000 0.276 36 S C -0.384 174.226 174.600 0.016 0.000 1.339 36 S CA -0.727 57.486 58.200 0.021 0.000 1.039 36 S CB 1.239 64.444 63.200 0.008 0.000 0.902 36 S HN 0.508 nan 8.310 nan 0.000 0.516 37 D N -0.615 119.804 120.400 0.031 0.000 2.646 37 D HA 0.369 5.009 4.640 -0.000 0.000 0.245 37 D C -0.247 176.072 176.300 0.031 0.000 1.099 37 D CA -0.622 53.380 54.000 0.002 0.000 0.849 37 D CB 1.548 42.341 40.800 -0.013 0.000 1.448 37 D HN 0.587 nan 8.370 nan 0.000 0.489 38 D N 1.339 121.738 120.400 -0.002 0.000 2.363 38 D HA 0.041 4.680 4.640 -0.000 0.000 0.214 38 D C 0.696 177.020 176.300 0.039 0.000 1.093 38 D CA -0.026 53.981 54.000 0.012 0.000 0.837 38 D CB 0.193 40.975 40.800 -0.030 0.000 0.948 38 D HN 0.179 nan 8.370 nan 0.000 0.507 39 S N 0.007 115.776 115.700 0.117 0.000 2.368 39 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 39 S C 1.448 176.099 174.600 0.085 0.000 1.030 39 S CA 0.791 59.122 58.200 0.219 0.000 0.999 39 S CB -0.554 62.941 63.200 0.492 0.000 0.844 39 S HN 0.431 nan 8.310 nan 0.000 0.459 40 Y N 2.892 123.135 120.300 -0.095 0.000 2.114 40 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 40 Y C 2.760 178.450 175.900 -0.349 0.000 1.143 40 Y CA 2.036 59.806 58.100 -0.548 0.000 1.135 40 Y CB -0.941 37.315 38.460 -0.341 0.000 0.980 40 Y HN 0.338 nan 8.280 nan 0.000 0.499 41 E N 0.850 120.934 120.200 -0.194 0.000 2.110 41 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 41 E C 1.289 177.770 176.600 -0.198 0.000 0.988 41 E CA 1.001 57.277 56.400 -0.207 0.000 0.804 41 E CB -0.665 29.006 29.700 -0.049 0.000 0.745 41 E HN 0.570 nan 8.360 nan 0.000 0.458 45 S N 0.200 115.785 115.700 -0.192 0.000 2.453 45 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 45 S C 1.484 175.984 174.600 -0.166 0.000 1.005 45 S CA 1.265 59.374 58.200 -0.152 0.000 0.949 45 S CB -0.154 62.989 63.200 -0.095 0.000 0.774 45 S HN 0.472 nan 8.310 nan 0.000 0.510 46 K N 0.894 121.186 120.400 -0.180 0.000 2.356 46 K HA 0.311 4.631 4.320 -0.000 0.000 0.195 46 K C 0.809 177.317 176.600 -0.154 0.000 1.037 46 K CA 0.285 56.487 56.287 -0.141 0.000 1.014 46 K CB -0.062 32.368 32.500 -0.116 0.000 0.815 46 K HN 0.674 nan 8.250 nan 0.000 0.507 47 I N -0.526 119.909 120.570 -0.224 0.000 2.577 47 I HA 0.172 4.341 4.170 -0.000 0.000 0.300 47 I C 0.072 176.059 176.117 -0.217 0.000 0.990 47 I CA -0.545 60.635 61.300 -0.199 0.000 1.283 47 I CB 1.195 39.080 38.000 -0.191 0.000 1.411 47 I HN -0.060 nan 8.210 nan 0.000 0.515 48 D N 1.604 121.924 120.400 -0.135 0.000 2.469 48 D HA 0.147 4.787 4.640 -0.000 0.000 0.213 48 D C -0.052 176.207 176.300 -0.069 0.000 1.135 48 D CA -0.005 53.929 54.000 -0.110 0.000 0.834 48 D CB 0.507 41.267 40.800 -0.067 0.000 1.009 48 D HN 0.587 nan 8.370 nan 0.000 0.507 49 T N 0.416 114.939 114.554 -0.051 0.000 2.952 49 T HA 0.545 4.895 4.350 -0.000 0.000 0.305 49 T C -0.574 174.129 174.700 0.004 0.000 1.064 49 T CA -0.780 61.325 62.100 0.009 0.000 1.008 49 T CB 2.423 71.322 68.868 0.052 0.000 1.078 49 T HN 0.108 nan 8.240 nan 0.000 0.459 50 V N 1.389 121.296 119.914 -0.010 0.000 2.628 50 V HA 0.833 4.952 4.120 -0.000 0.000 0.306 50 V C -0.559 175.496 176.094 -0.065 0.000 1.045 50 V CA -0.841 61.392 62.300 -0.112 0.000 0.905 50 V CB 1.144 32.772 31.823 -0.324 0.000 0.997 50 V HN 0.887 nan 8.190 nan 0.000 0.436 54 R N -0.698 119.887 120.500 0.143 0.000 2.105 54 R HA -0.080 4.260 4.340 -0.000 0.000 0.239 54 R C 2.275 178.682 176.300 0.179 0.000 1.135 54 R CA 2.424 58.640 56.100 0.193 0.000 0.967 54 R CB -0.592 29.822 30.300 0.190 0.000 0.861 54 R HN 0.541 nan 8.270 nan 0.000 0.442 55 T N -0.052 114.575 114.554 0.121 0.000 2.770 55 T HA -0.058 4.292 4.350 -0.000 0.000 0.263 55 T C 1.683 176.435 174.700 0.086 0.000 1.039 55 T CA 1.763 63.915 62.100 0.087 0.000 1.142 55 T CB -0.240 68.667 68.868 0.064 0.000 0.868 55 T HN 0.367 nan 8.240 nan 0.000 0.435 56 T N 1.361 115.973 114.554 0.098 0.000 2.665 56 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 56 T C 1.625 176.414 174.700 0.148 0.000 1.035 56 T CA 1.472 63.633 62.100 0.102 0.000 1.151 56 T CB -0.570 68.348 68.868 0.084 0.000 0.862 56 T HN 0.425 nan 8.240 nan 0.000 0.438 57 Y N 2.049 122.378 120.300 0.048 0.000 2.165 57 Y HA -0.163 4.387 4.550 -0.000 0.000 0.286 57 Y C 2.237 178.151 175.900 0.025 0.000 1.155 57 Y CA 1.415 59.540 58.100 0.041 0.000 1.164 57 Y CB -0.392 38.064 38.460 -0.007 0.000 0.978 57 Y HN 0.332 nan 8.280 nan 0.000 0.513 58 E N -0.556 119.590 120.200 -0.089 0.000 2.152 58 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 58 E C 2.126 178.649 176.600 -0.128 0.000 0.983 58 E CA 1.188 57.484 56.400 -0.173 0.000 0.818 58 E CB -0.123 29.551 29.700 -0.044 0.000 0.758 58 E HN 0.645 nan 8.360 nan 0.000 0.467 59 Q N 0.146 119.916 119.800 -0.049 0.000 2.172 59 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 59 Q C 2.260 178.239 176.000 -0.035 0.000 0.964 59 Q CA 0.834 56.620 55.803 -0.028 0.000 0.855 59 Q CB 0.170 28.915 28.738 0.012 0.000 0.918 59 Q HN 0.118 nan 8.270 nan 0.000 0.444 60 V N 0.833 120.733 119.914 -0.024 0.000 2.307 60 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 60 V C 2.201 178.266 176.094 -0.048 0.000 1.045 60 V CA 2.106 64.414 62.300 0.013 0.000 1.024 60 V CB -0.460 31.468 31.823 0.175 0.000 0.651 60 V HN 0.553 nan 8.190 nan 0.000 0.449 61 T N -3.318 111.132 114.554 -0.174 0.000 3.219 61 T HA 0.119 4.468 4.350 -0.000 0.000 0.249 61 T C 1.116 175.725 174.700 -0.150 0.000 1.099 61 T CA 0.468 62.447 62.100 -0.202 0.000 0.988 61 T CB 0.355 68.917 68.868 -0.510 0.000 0.999 61 T HN 0.544 nan 8.240 nan 0.000 0.550 62 Q N 0.252 119.985 119.800 -0.111 0.000 2.589 62 Q HA 0.356 4.696 4.340 -0.000 0.000 0.216 62 Q C 1.190 177.159 176.000 -0.052 0.000 0.774 62 Q CA 0.306 56.064 55.803 -0.075 0.000 0.909 62 Q CB 0.441 29.136 28.738 -0.071 0.000 1.283 62 Q HN 0.521 nan 8.270 nan 0.000 0.597 69 Y N 2.616 122.896 120.300 -0.034 0.000 2.402 69 Y HA 0.366 4.916 4.550 -0.000 0.000 0.333 69 Y C 1.494 177.340 175.900 -0.091 0.000 1.076 69 Y CA 0.136 58.204 58.100 -0.053 0.000 1.299 69 Y CB 1.379 39.853 38.460 0.024 0.000 1.197 69 Y HN 0.629 nan 8.280 nan 0.000 0.517 70 V N 7.696 127.282 119.914 -0.547 0.000 2.490 70 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 70 V C 0.299 175.937 176.094 -0.761 0.000 1.061 70 V CA 1.837 63.728 62.300 -0.680 0.000 1.064 70 V CB -0.651 30.691 31.823 -0.803 0.000 0.670 70 V HN 0.799 nan 8.190 nan 0.000 0.461 71 Y N -0.159 119.620 120.300 -0.868 0.000 2.756 71 Y HA 0.646 5.195 4.550 -0.000 0.000 0.300 71 Y C 1.701 177.342 175.900 -0.433 0.000 1.113 71 Y CA -0.408 57.424 58.100 -0.447 0.000 1.291 71 Y CB -0.919 37.424 38.460 -0.195 0.000 1.175 71 Y HN 0.204 nan 8.280 nan 0.000 0.534 72 A N 0.352 122.983 122.820 -0.314 0.000 2.019 72 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 72 A C 1.701 179.327 177.584 0.070 0.000 1.164 72 A CA 1.881 53.934 52.037 0.027 0.000 0.644 72 A CB -0.414 18.629 19.000 0.071 0.000 0.805 72 A HN 0.495 nan 8.150 nan 0.000 0.449 73 D N -0.970 119.475 120.400 0.074 0.000 2.336 73 D HA 0.016 4.656 4.640 -0.000 0.000 0.229 73 D C 0.559 176.894 176.300 0.058 0.000 1.061 73 D CA 0.162 54.210 54.000 0.081 0.000 0.875 73 D CB -0.010 40.855 40.800 0.108 0.000 0.904 73 D HN 0.204 nan 8.370 nan 0.000 0.525 74 R N -0.219 120.326 120.500 0.074 0.000 2.867 74 R HA 0.377 4.717 4.340 -0.000 0.000 0.268 74 R C -0.552 175.773 176.300 0.041 0.000 1.014 74 R CA -0.987 55.127 56.100 0.023 0.000 0.946 74 R CB 0.584 30.880 30.300 -0.006 0.000 1.208 74 R HN 0.059 nan 8.270 nan 0.000 0.477 75 Q N 0.587 120.389 119.800 0.003 0.000 2.337 75 Q HA 0.162 4.501 4.340 -0.000 0.000 0.270 75 Q C -0.981 175.001 176.000 -0.030 0.000 1.002 75 Q CA 0.818 56.601 55.803 -0.033 0.000 0.888 75 Q CB 0.736 29.457 28.738 -0.028 0.000 1.222 75 Q HN 0.478 nan 8.270 nan 0.000 0.400 76 T N 4.720 119.208 114.554 -0.111 0.000 2.824 76 T HA 0.428 4.778 4.350 -0.000 0.000 0.282 76 T C -1.375 173.097 174.700 -0.380 0.000 0.993 76 T CA -0.282 61.755 62.100 -0.105 0.000 0.967 76 T CB 0.396 69.282 68.868 0.031 0.000 0.960 76 T HN 0.441 nan 8.240 nan 0.000 0.441 77 Y N 2.176 122.396 120.300 -0.133 0.000 2.328 77 Y HA 0.543 5.092 4.550 -0.000 0.000 0.337 77 Y C 0.212 175.999 175.900 -0.188 0.000 0.966 77 Y CA -1.023 56.985 58.100 -0.152 0.000 1.136 77 Y CB 0.924 39.295 38.460 -0.149 0.000 1.170 77 Y HN 0.485 nan 8.280 nan 0.000 0.470 78 I N 4.551 125.024 120.570 -0.162 0.000 2.312 78 I HA 0.245 4.414 4.170 -0.000 0.000 0.290 78 I C -0.662 175.498 176.117 0.072 0.000 1.008 78 I CA -0.821 60.372 61.300 -0.179 0.000 1.226 78 I CB 0.950 38.624 38.000 -0.544 0.000 1.371 78 I HN 0.255 nan 8.210 nan 0.000 0.468 79 V N 5.742 125.739 119.914 0.137 0.000 2.322 79 V HA 0.299 4.419 4.120 -0.000 0.000 0.258 79 V C 0.261 176.475 176.094 0.199 0.000 1.074 79 V CA 0.139 62.586 62.300 0.244 0.000 0.909 79 V CB 0.517 32.466 31.823 0.210 0.000 1.090 79 V HN 0.823 nan 8.190 nan 0.000 0.486 80 T N 2.100 116.787 114.554 0.221 0.000 2.923 80 T HA 0.273 4.622 4.350 -0.000 0.000 0.311 80 T C 0.980 175.777 174.700 0.161 0.000 1.183 80 T CA 0.201 62.423 62.100 0.204 0.000 1.020 80 T CB 1.990 71.029 68.868 0.285 0.000 1.165 80 T HN 0.628 nan 8.240 nan 0.000 0.482 81 S N 2.175 117.949 115.700 0.124 0.000 2.489 81 S HA -0.025 4.445 4.470 -0.000 0.000 0.228 81 S C 0.850 175.502 174.600 0.087 0.000 0.995 81 S CA 0.524 58.768 58.200 0.072 0.000 0.934 81 S CB -0.683 62.549 63.200 0.054 0.000 0.771 81 S HN 0.858 nan 8.310 nan 0.000 0.522 82 H N 1.929 121.019 119.070 0.034 0.000 3.107 82 H HA 0.171 4.726 4.556 -0.000 0.000 0.301 82 H C 0.361 175.628 175.328 -0.102 0.000 0.981 82 H CA -0.429 55.612 56.048 -0.011 0.000 1.443 82 H CB -0.053 29.730 29.762 0.034 0.000 1.479 82 H HN 0.279 nan 8.280 nan 0.000 0.564 83 L N 5.648 126.639 121.223 -0.386 0.000 2.873 83 L HA 0.160 4.500 4.340 -0.000 0.000 0.252 83 L C 1.231 177.637 176.870 -0.774 0.000 1.266 83 L CA 0.099 54.670 54.840 -0.449 0.000 1.111 83 L CB -0.777 41.153 42.059 -0.215 0.000 1.440 83 L HN 0.869 nan 8.230 nan 0.000 0.427 84 G N 0.145 108.029 108.800 -1.526 0.000 2.760 84 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.236 84 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.236 84 G C -0.129 174.210 174.900 -0.935 0.000 1.243 84 G CA -0.400 43.770 45.100 -1.549 0.000 0.850 84 G HN 0.355 nan 8.290 nan 0.000 0.595 85 E N 0.317 120.238 120.200 -0.466 0.000 2.259 85 E HA 0.118 4.468 4.350 -0.000 0.000 0.281 85 E C -0.472 176.171 176.600 0.072 0.000 1.027 85 E CA -0.545 55.768 56.400 -0.145 0.000 0.838 85 E CB 0.898 30.558 29.700 -0.067 0.000 1.066 85 E HN 0.371 nan 8.360 nan 0.000 0.401 86 D N 1.415 121.875 120.400 0.099 0.000 2.360 86 D HA 0.130 4.770 4.640 -0.000 0.000 0.242 86 D C 0.329 176.670 176.300 0.068 0.000 1.184 86 D CA 0.317 54.397 54.000 0.132 0.000 0.930 86 D CB 1.050 41.898 40.800 0.080 0.000 1.161 86 D HN 0.444 nan 8.370 nan 0.000 0.447 87 T N -2.912 111.661 114.554 0.032 0.000 2.742 87 T HA 0.284 4.634 4.350 -0.000 0.000 0.282 87 T C 0.704 175.400 174.700 -0.008 0.000 1.025 87 T CA -0.616 61.493 62.100 0.016 0.000 1.020 87 T CB 1.081 69.963 68.868 0.024 0.000 1.317 87 T HN 0.218 nan 8.240 nan 0.000 0.538 88 D N 0.481 120.881 120.400 0.000 0.000 2.133 88 D HA -0.154 4.485 4.640 -0.000 0.000 0.195 88 D C 1.305 177.590 176.300 -0.025 0.000 0.997 88 D CA 1.476 55.472 54.000 -0.006 0.000 0.840 88 D CB -0.187 40.617 40.800 0.008 0.000 0.947 88 D HN 0.689 nan 8.370 nan 0.000 0.452 89 K N -0.867 119.521 120.400 -0.019 0.000 2.373 89 K HA 0.329 4.649 4.320 -0.000 0.000 0.200 89 K C 0.163 176.714 176.600 -0.082 0.000 1.054 89 K CA -0.109 56.163 56.287 -0.026 0.000 1.065 89 K CB 1.459 33.986 32.500 0.046 0.000 0.886 89 K HN 0.179 nan 8.250 nan 0.000 0.546 90 I N 2.620 123.118 120.570 -0.121 0.000 2.439 90 I HA 0.205 4.375 4.170 -0.000 0.000 0.283 90 I C -0.789 175.160 176.117 -0.279 0.000 1.023 90 I CA -0.900 60.255 61.300 -0.242 0.000 1.100 90 I CB 1.358 39.202 38.000 -0.259 0.000 1.238 90 I HN -0.220 nan 8.210 nan 0.000 0.445 91 K N 5.772 125.928 120.400 -0.407 0.000 2.164 91 K HA 0.499 4.819 4.320 -0.000 0.000 0.258 91 K C -1.093 175.368 176.600 -0.232 0.000 0.951 91 K CA -0.787 55.345 56.287 -0.259 0.000 0.844 91 K CB 1.829 34.127 32.500 -0.336 0.000 1.099 91 K HN 0.280 nan 8.250 nan 0.000 0.435 92 Y N 0.707 121.007 120.300 0.000 0.000 2.310 92 Y HA 0.247 4.797 4.550 -0.000 0.000 0.326 92 Y C 0.082 176.113 175.900 0.218 0.000 1.151 92 Y CA -0.242 57.892 58.100 0.057 0.000 1.195 92 Y CB 1.281 39.712 38.460 -0.049 0.000 1.210 92 Y HN 0.471 nan 8.280 nan 0.000 0.483 93 W N 6.187 127.590 121.300 0.171 0.000 2.647 93 W HA 0.251 4.911 4.660 -0.000 0.000 0.328 93 W C -0.411 176.165 176.519 0.094 0.000 1.018 93 W CA -1.069 56.354 57.345 0.129 0.000 1.245 93 W CB 1.839 31.370 29.460 0.119 0.000 1.356 93 W HN 0.781 nan 8.180 nan 0.000 0.443 94 K N 2.366 122.503 120.400 -0.438 0.000 2.353 94 K HA 0.168 4.488 4.320 -0.000 0.000 0.195 94 K C 0.304 176.672 176.600 -0.388 0.000 1.031 94 K CA 0.039 56.149 56.287 -0.295 0.000 1.079 94 K CB 0.774 33.136 32.500 -0.230 0.000 0.857 94 K HN 0.374 nan 8.250 nan 0.000 0.535 95 Q N 1.491 120.800 119.800 -0.818 0.000 2.173 95 Q HA 0.178 4.518 4.340 -0.000 0.000 0.186 95 Q C -0.288 175.795 176.000 0.139 0.000 1.018 95 Q CA -0.710 54.874 55.803 -0.365 0.000 1.064 95 Q CB 1.149 29.634 28.738 -0.422 0.000 1.130 95 Q HN 0.294 nan 8.270 nan 0.000 0.553 96 S N 0.102 115.970 115.700 0.280 0.000 2.585 96 S HA 0.136 4.605 4.470 -0.000 0.000 0.273 96 S C -1.922 172.891 174.600 0.355 0.000 1.339 96 S CA -1.158 57.203 58.200 0.268 0.000 1.028 96 S CB 0.616 63.910 63.200 0.158 0.000 0.906 96 S HN 0.361 nan 8.310 nan 0.000 0.528 97 P HA -0.135 nan 4.420 nan 0.000 0.215 97 P C 1.631 178.917 177.300 -0.024 0.000 1.157 97 P CA 0.910 64.034 63.100 0.040 0.000 0.874 97 P CB -0.319 31.401 31.700 0.033 0.000 0.790 98 V N 0.441 120.371 119.914 0.028 0.000 2.332 98 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 98 V C 3.086 179.182 176.094 0.005 0.000 1.055 98 V CA 2.891 65.196 62.300 0.008 0.000 1.038 98 V CB -1.998 29.845 31.823 0.033 0.000 0.651 98 V HN 0.204 nan 8.190 nan 0.000 0.450 99 E N -0.098 120.157 120.200 0.092 0.000 2.077 99 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 99 E C 2.072 178.670 176.600 -0.004 0.000 0.989 99 E CA 1.669 58.156 56.400 0.144 0.000 0.800 99 E CB -0.723 29.168 29.700 0.317 0.000 0.746 99 E HN 0.455 nan 8.360 nan 0.000 0.452 100 L N 0.453 121.511 121.223 -0.275 0.000 1.989 100 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 100 L C 2.684 179.199 176.870 -0.592 0.000 1.071 100 L CA 2.028 56.262 54.840 -1.010 0.000 0.749 100 L CB -0.578 40.554 42.059 -1.546 0.000 0.890 100 L HN 0.253 nan 8.230 nan 0.000 0.431 101 V N -0.238 119.453 119.914 -0.372 0.000 2.343 101 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 101 V C 2.602 178.585 176.094 -0.185 0.000 1.051 101 V CA 1.946 64.090 62.300 -0.262 0.000 1.036 101 V CB -0.667 31.055 31.823 -0.169 0.000 0.654 101 V HN 0.472 nan 8.190 nan 0.000 0.451 102 K N -0.344 119.976 120.400 -0.132 0.000 2.113 102 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 102 K C 2.389 178.936 176.600 -0.088 0.000 1.047 102 K CA 1.697 57.936 56.287 -0.081 0.000 0.928 102 K CB -0.219 32.259 32.500 -0.038 0.000 0.716 102 K HN 0.313 nan 8.250 nan 0.000 0.446 103 R N 0.835 121.259 120.500 -0.127 0.000 2.057 103 R HA 0.029 4.369 4.340 -0.000 0.000 0.229 103 R C 2.335 178.553 176.300 -0.137 0.000 1.136 103 R CA 0.943 56.977 56.100 -0.110 0.000 0.952 103 R CB -0.161 30.073 30.300 -0.110 0.000 0.848 103 R HN 0.103 nan 8.270 nan 0.000 0.430 104 I N 0.887 121.322 120.570 -0.227 0.000 2.151 104 I HA -0.380 3.790 4.170 -0.000 0.000 0.243 104 I C 2.216 178.262 176.117 -0.119 0.000 1.080 104 I CA 1.566 62.747 61.300 -0.199 0.000 1.339 104 I CB -0.365 37.469 38.000 -0.277 0.000 1.039 104 I HN 0.360 nan 8.210 nan 0.000 0.409 105 Q N 0.504 120.238 119.800 -0.111 0.000 2.297 105 Q HA -0.215 4.125 4.340 -0.000 0.000 0.208 105 Q C 1.803 177.773 176.000 -0.049 0.000 0.981 105 Q CA 1.237 56.997 55.803 -0.072 0.000 0.876 105 Q CB -0.001 28.699 28.738 -0.064 0.000 0.921 105 Q HN 0.507 nan 8.270 nan 0.000 0.446 106 K N 0.016 120.387 120.400 -0.047 0.000 2.426 106 K HA 0.052 4.372 4.320 -0.000 0.000 0.193 106 K C 0.061 176.647 176.600 -0.024 0.000 1.028 106 K CA 0.255 56.525 56.287 -0.029 0.000 1.047 106 K CB 0.384 32.871 32.500 -0.022 0.000 0.821 106 K HN 0.190 nan 8.250 nan 0.000 0.513 107 E N 0.893 121.075 120.200 -0.031 0.000 2.250 107 E HA 0.196 4.545 4.350 -0.000 0.000 0.265 107 E C -0.516 176.073 176.600 -0.019 0.000 1.033 107 E CA -0.683 55.704 56.400 -0.021 0.000 0.888 107 E CB 1.186 30.873 29.700 -0.021 0.000 1.151 107 E HN -0.098 nan 8.360 nan 0.000 0.412 108 K N 0.783 121.176 120.400 -0.011 0.000 2.295 108 K HA 0.424 4.744 4.320 -0.000 0.000 0.270 108 K C 0.104 176.696 176.600 -0.013 0.000 1.011 108 K CA 0.214 56.495 56.287 -0.011 0.000 0.953 108 K CB 0.987 33.483 32.500 -0.006 0.000 0.956 108 K HN 0.745 nan 8.250 nan 0.000 0.477 109 G N 1.457 110.246 108.800 -0.018 0.000 2.357 109 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.289 109 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.289 109 G C -1.202 173.680 174.900 -0.029 0.000 1.302 109 G CA -0.843 44.244 45.100 -0.021 0.000 0.936 109 G HN 0.461 nan 8.290 nan 0.000 0.513 110 K N -0.601 119.777 120.400 -0.037 0.000 2.651 110 K HA 0.538 4.858 4.320 -0.000 0.000 0.283 110 K C -0.457 176.115 176.600 -0.048 0.000 1.018 110 K CA -0.816 55.443 56.287 -0.047 0.000 1.127 110 K CB 0.386 32.848 32.500 -0.062 0.000 1.501 110 K HN 0.463 nan 8.250 nan 0.000 0.608 111 D N 0.398 120.763 120.400 -0.057 0.000 2.398 111 D HA 0.234 4.874 4.640 -0.000 0.000 0.247 111 D C -0.714 175.564 176.300 -0.037 0.000 1.227 111 D CA -0.157 53.815 54.000 -0.046 0.000 0.980 111 D CB 0.907 41.677 40.800 -0.051 0.000 1.106 111 D HN -0.026 nan 8.370 nan 0.000 0.493 112 V N 1.041 120.949 119.914 -0.010 0.000 2.531 112 V HA 0.202 4.322 4.120 -0.000 0.000 0.301 112 V C -1.030 175.131 176.094 0.111 0.000 1.034 112 V CA -0.971 61.339 62.300 0.015 0.000 0.865 112 V CB 1.947 33.751 31.823 -0.030 0.000 0.995 112 V HN 0.488 nan 8.190 nan 0.000 0.424 113 W N 7.036 128.280 121.300 -0.094 0.000 2.349 113 W HA 0.603 5.263 4.660 -0.000 0.000 0.309 113 W C -0.726 175.766 176.519 -0.044 0.000 1.083 113 W CA -1.634 55.675 57.345 -0.061 0.000 1.224 113 W CB 0.937 30.354 29.460 -0.072 0.000 1.256 113 W HN 0.323 nan 8.180 nan 0.000 0.461 114 I N 8.728 129.360 120.570 0.103 0.000 2.308 114 I HA 0.002 4.172 4.170 -0.000 0.000 0.293 114 I C 0.846 176.795 176.117 -0.281 0.000 1.078 114 I CA -0.207 61.030 61.300 -0.105 0.000 1.292 114 I CB 0.306 38.307 38.000 0.001 0.000 1.423 114 I HN 0.312 nan 8.210 nan 0.000 0.493 115 V N 5.921 125.488 119.914 -0.579 0.000 2.331 115 V HA 0.345 4.465 4.120 -0.000 0.000 0.242 115 V C 1.164 177.149 176.094 -0.181 0.000 1.034 115 V CA 1.429 63.314 62.300 -0.691 0.000 1.027 115 V CB -0.261 31.053 31.823 -0.849 0.000 0.667 115 V HN 0.970 nan 8.190 nan 0.000 0.457 116 G N -2.029 106.697 108.800 -0.125 0.000 2.313 116 G HA2 0.487 4.447 3.960 -0.000 0.000 0.296 116 G HA3 0.487 4.447 3.960 -0.000 0.000 0.296 116 G C -0.423 174.470 174.900 -0.011 0.000 1.356 116 G CA -0.200 44.882 45.100 -0.030 0.000 0.833 116 G HN 0.492 nan 8.290 nan 0.000 0.552 117 G N -1.225 107.584 108.800 0.016 0.000 2.641 117 G HA2 0.663 4.622 3.960 -0.000 0.000 0.239 117 G HA3 0.663 4.622 3.960 -0.000 0.000 0.239 117 G C 1.565 176.467 174.900 0.004 0.000 1.402 117 G CA 0.793 45.903 45.100 0.016 0.000 1.046 117 G HN 1.715 nan 8.290 nan 0.000 0.565 118 A N -0.578 122.239 122.820 -0.006 0.000 1.978 118 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 118 A C 2.181 179.773 177.584 0.014 0.000 1.170 118 A CA 1.990 54.014 52.037 -0.023 0.000 0.636 118 A CB -0.402 18.580 19.000 -0.031 0.000 0.810 118 A HN 0.545 nan 8.150 nan 0.000 0.448 119 K N -0.766 119.651 120.400 0.029 0.000 2.288 119 K HA -0.010 4.309 4.320 -0.000 0.000 0.201 119 K C 1.469 178.098 176.600 0.048 0.000 1.048 119 K CA 0.810 57.123 56.287 0.043 0.000 0.956 119 K CB -0.113 32.416 32.500 0.048 0.000 0.746 119 K HN 0.418 nan 8.250 nan 0.000 0.461 120 I N 0.777 121.371 120.570 0.039 0.000 2.429 120 I HA -0.119 4.051 4.170 -0.000 0.000 0.247 120 I C 2.197 178.335 176.117 0.035 0.000 1.099 120 I CA 1.049 62.369 61.300 0.033 0.000 1.422 120 I CB -0.796 37.213 38.000 0.015 0.000 1.112 120 I HN 0.058 nan 8.210 nan 0.000 0.430 121 I N 1.034 121.628 120.570 0.039 0.000 2.179 121 I HA -0.285 3.884 4.170 -0.000 0.000 0.242 121 I C 2.181 178.375 176.117 0.128 0.000 1.088 121 I CA 1.393 62.738 61.300 0.076 0.000 1.357 121 I CB -0.414 37.624 38.000 0.064 0.000 1.051 121 I HN 0.159 nan 8.210 nan 0.000 0.409 122 D N 0.875 121.344 120.400 0.115 0.000 2.104 122 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 122 D C -0.539 175.836 176.300 0.125 0.000 0.994 122 D CA 1.482 55.577 54.000 0.157 0.000 0.830 122 D CB -1.770 39.098 40.800 0.114 0.000 0.959 122 D HN 0.269 nan 8.370 nan 0.000 0.452 123 P HA -0.064 nan 4.420 nan 0.000 0.220 123 P C 1.759 179.097 177.300 0.064 0.000 1.148 123 P CA 0.789 63.931 63.100 0.069 0.000 0.803 123 P CB -0.061 31.674 31.700 0.059 0.000 0.782 124 L N -1.364 119.898 121.223 0.065 0.000 2.109 124 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 124 L C 2.483 179.396 176.870 0.072 0.000 1.086 124 L CA 1.004 55.871 54.840 0.046 0.000 0.760 124 L CB -0.997 41.073 42.059 0.019 0.000 0.910 124 L HN -0.164 nan 8.230 nan 0.000 0.437 125 V N -0.310 119.680 119.914 0.127 0.000 2.307 125 V HA -0.313 3.807 4.120 -0.000 0.000 0.245 125 V C 2.451 178.605 176.094 0.100 0.000 1.045 125 V CA 1.850 64.247 62.300 0.162 0.000 1.024 125 V CB -0.559 31.405 31.823 0.234 0.000 0.651 125 V HN 0.497 nan 8.190 nan 0.000 0.449 126 Q N 0.184 120.035 119.800 0.085 0.000 2.135 126 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 126 Q C 1.980 178.006 176.000 0.043 0.000 0.981 126 Q CA 1.948 57.784 55.803 0.055 0.000 0.856 126 Q CB -0.252 28.520 28.738 0.057 0.000 0.902 126 Q HN 0.652 nan 8.270 nan 0.000 0.425 127 A N 0.268 123.115 122.820 0.045 0.000 2.251 127 A HA 0.002 4.322 4.320 -0.000 0.000 0.209 127 A C 0.638 178.243 177.584 0.034 0.000 1.187 127 A CA 0.589 52.646 52.037 0.033 0.000 0.823 127 A CB -0.137 18.879 19.000 0.028 0.000 0.846 127 A HN 0.655 nan 8.150 nan 0.000 0.486 128 N N -1.483 117.247 118.700 0.050 0.000 2.735 128 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 128 N C 0.158 175.697 175.510 0.048 0.000 1.083 128 N CA 0.906 53.993 53.050 0.062 0.000 0.703 128 N CB -1.857 36.657 38.487 0.045 0.000 1.005 128 N HN 0.491 nan 8.380 nan 0.000 0.550 129 L N -0.740 120.501 121.223 0.030 0.000 2.607 129 L HA 0.257 4.597 4.340 -0.000 0.000 0.228 129 L C 0.475 177.326 176.870 -0.031 0.000 1.123 129 L CA -0.139 54.700 54.840 -0.001 0.000 0.890 129 L CB 0.065 42.115 42.059 -0.015 0.000 1.103 129 L HN 0.189 nan 8.230 nan 0.000 0.468 130 I N 0.420 120.957 120.570 -0.054 0.000 2.395 130 I HA 0.050 4.219 4.170 -0.000 0.000 0.289 130 I C 0.802 176.845 176.117 -0.123 0.000 1.023 130 I CA 0.315 61.493 61.300 -0.203 0.000 1.350 130 I CB 1.230 38.862 38.000 -0.613 0.000 1.409 130 I HN 0.090 nan 8.210 nan 0.000 0.507 131 D N 3.556 123.898 120.400 -0.096 0.000 2.259 131 D HA 0.021 4.661 4.640 -0.000 0.000 0.216 131 D C 0.185 176.516 176.300 0.051 0.000 0.961 131 D CA 1.263 55.264 54.000 0.002 0.000 0.878 131 D CB 0.717 41.517 40.800 0.000 0.000 1.009 131 D HN 0.450 nan 8.370 nan 0.000 0.490 132 T N 0.536 115.086 114.554 -0.008 0.000 2.841 132 T HA 0.362 4.712 4.350 -0.000 0.000 0.285 132 T C -1.013 173.714 174.700 0.045 0.000 0.991 132 T CA -0.541 61.614 62.100 0.093 0.000 0.966 132 T CB 1.273 70.192 68.868 0.084 0.000 0.962 132 T HN -0.156 nan 8.240 nan 0.000 0.438 133 Y N 2.566 122.961 120.300 0.158 0.000 2.342 133 Y HA 0.561 5.111 4.550 -0.000 0.000 0.338 133 Y C 0.312 176.322 175.900 0.184 0.000 0.965 133 Y CA -1.367 56.846 58.100 0.188 0.000 1.159 133 Y CB 0.652 39.232 38.460 0.201 0.000 1.157 133 Y HN 0.497 nan 8.280 nan 0.000 0.486 134 I N 5.791 126.529 120.570 0.281 0.000 2.388 134 I HA 0.283 4.453 4.170 -0.000 0.000 0.281 134 I C -0.949 175.182 176.117 0.023 0.000 1.046 134 I CA -0.289 61.109 61.300 0.164 0.000 1.187 134 I CB 0.525 38.663 38.000 0.229 0.000 1.351 134 I HN 0.405 nan 8.210 nan 0.000 0.472 135 L N 5.940 127.199 121.223 0.061 0.000 2.280 135 L HA 0.464 4.803 4.340 -0.000 0.000 0.287 135 L C -0.138 176.634 176.870 -0.162 0.000 1.023 135 L CA -0.329 54.522 54.840 0.020 0.000 0.819 135 L CB 1.455 43.623 42.059 0.182 0.000 1.212 135 L HN 0.470 nan 8.230 nan 0.000 0.420 136 T N 1.127 115.495 114.554 -0.310 0.000 2.756 136 T HA 0.285 4.635 4.350 -0.000 0.000 0.290 136 T C 0.200 174.722 174.700 -0.297 0.000 0.985 136 T CA -0.343 61.449 62.100 -0.513 0.000 0.955 136 T CB 1.167 69.597 68.868 -0.730 0.000 0.930 136 T HN 0.407 nan 8.240 nan 0.000 0.451 137 T N 3.553 117.954 114.554 -0.255 0.000 2.767 137 T HA 0.417 4.767 4.350 -0.000 0.000 0.288 137 T C 0.363 174.994 174.700 -0.115 0.000 0.963 137 T CA -0.498 61.523 62.100 -0.130 0.000 1.019 137 T CB 0.777 69.587 68.868 -0.098 0.000 0.923 137 T HN 0.310 nan 8.240 nan 0.000 0.468 138 V N 6.709 126.606 119.914 -0.029 0.000 2.509 138 V HA 0.295 4.415 4.120 -0.000 0.000 0.284 138 V C -1.752 174.360 176.094 0.031 0.000 1.047 138 V CA -2.038 60.281 62.300 0.031 0.000 0.952 138 V CB 1.150 33.063 31.823 0.150 0.000 0.988 138 V HN 0.699 nan 8.190 nan 0.000 0.469 139 P HA 0.338 nan 4.420 nan 0.000 0.230 139 P C -0.625 176.698 177.300 0.038 0.000 1.791 139 P CA 0.451 63.566 63.100 0.025 0.000 1.020 139 P CB 0.165 31.916 31.700 0.085 0.000 1.977 140 I N 1.046 121.587 120.570 -0.049 0.000 2.743 140 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 140 I C -1.454 174.560 176.117 -0.173 0.000 1.343 140 I CA -1.279 60.016 61.300 -0.008 0.000 1.038 140 I CB 1.707 39.769 38.000 0.103 0.000 1.311 140 I HN -0.233 nan 8.210 nan 0.000 0.426 141 F N 7.153 127.111 119.950 0.013 0.000 2.404 141 F HA 0.301 4.828 4.527 -0.000 0.000 0.358 141 F C 0.661 176.420 175.800 -0.068 0.000 1.120 141 F CA -0.336 57.662 58.000 -0.003 0.000 1.144 141 F CB 1.418 40.422 39.000 0.008 0.000 1.133 141 F HN 0.429 nan 8.300 nan 0.000 0.495 142 L N 3.056 124.284 121.223 0.008 0.000 2.209 142 L HA 0.229 4.569 4.340 -0.000 0.000 0.207 142 L C 1.937 178.672 176.870 -0.225 0.000 1.094 142 L CA 1.834 56.515 54.840 -0.265 0.000 0.790 142 L CB -0.520 41.167 42.059 -0.620 0.000 0.932 142 L HN 0.886 nan 8.230 nan 0.000 0.447 143 G N -1.328 107.431 108.800 -0.067 0.000 2.268 143 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.240 143 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.240 143 G C 0.365 175.136 174.900 -0.214 0.000 1.010 143 G CA 0.586 45.656 45.100 -0.049 0.000 0.618 143 G HN 0.890 nan 8.290 nan 0.000 0.516 144 S N -2.128 113.154 115.700 -0.697 0.000 2.643 144 S HA 0.908 5.378 4.470 -0.000 0.000 0.266 144 S C 0.388 174.252 174.600 -1.226 0.000 1.130 144 S CA 0.715 58.408 58.200 -0.844 0.000 0.817 144 S CB 1.581 64.570 63.200 -0.351 0.000 1.107 144 S HN 2.541 nan 8.310 nan 0.000 0.471 145 G N 0.264 108.650 108.800 -0.691 0.000 2.295 145 G HA2 0.146 4.106 3.960 -0.000 0.000 0.195 145 G HA3 0.146 4.106 3.960 -0.000 0.000 0.195 145 G C -1.595 173.316 174.900 0.017 0.000 1.269 145 G CA -0.458 44.427 45.100 -0.357 0.000 1.170 145 G HN 1.258 nan 8.290 nan 0.000 0.511 146 I N 1.587 122.257 120.570 0.167 0.000 2.307 146 I HA 0.469 4.639 4.170 -0.000 0.000 0.289 146 I C 0.735 177.017 176.117 0.274 0.000 1.021 146 I CA -0.441 60.979 61.300 0.200 0.000 1.224 146 I CB 1.465 39.536 38.000 0.119 0.000 1.376 146 I HN 0.535 nan 8.210 nan 0.000 0.470 147 R N 5.632 126.242 120.500 0.184 0.000 2.349 147 R HA 0.521 4.861 4.340 -0.000 0.000 0.299 147 R C -1.038 175.204 176.300 -0.098 0.000 1.027 147 R CA -0.696 55.383 56.100 -0.035 0.000 0.958 147 R CB 1.052 31.265 30.300 -0.146 0.000 1.047 147 R HN 0.477 nan 8.270 nan 0.000 0.468 148 L N 5.228 126.317 121.223 -0.223 0.000 2.357 148 L HA 0.343 4.683 4.340 -0.000 0.000 0.273 148 L C -0.632 175.984 176.870 -0.424 0.000 1.080 148 L CA 0.200 54.755 54.840 -0.473 0.000 0.803 148 L CB 0.494 42.072 42.059 -0.802 0.000 1.174 148 L HN 0.839 nan 8.230 nan 0.000 0.443 149 F N 1.951 121.908 119.950 0.011 0.000 3.091 149 F HA -0.250 4.277 4.527 -0.000 0.000 0.288 149 F C 1.352 177.139 175.800 -0.022 0.000 0.907 149 F CA 0.907 58.906 58.000 -0.002 0.000 1.028 149 F CB -2.523 36.468 39.000 -0.016 0.000 1.022 149 F HN 0.686 nan 8.300 nan 0.000 0.665 150 D N 0.935 121.383 120.400 0.080 0.000 2.103 150 D HA -0.172 4.468 4.640 -0.000 0.000 0.190 150 D C 1.348 177.679 176.300 0.051 0.000 0.997 150 D CA 2.309 56.334 54.000 0.040 0.000 0.833 150 D CB 0.128 40.942 40.800 0.023 0.000 0.961 150 D HN 0.517 nan 8.370 nan 0.000 0.447 151 R N -0.580 119.958 120.500 0.062 0.000 3.179 151 R HA 0.148 4.488 4.340 -0.000 0.000 0.231 151 R C 0.355 176.687 176.300 0.053 0.000 1.796 151 R CA -0.143 55.985 56.100 0.047 0.000 1.233 151 R CB -0.281 30.039 30.300 0.033 0.000 1.545 151 R HN 0.104 nan 8.270 nan 0.000 0.552 152 L N 1.600 122.859 121.223 0.060 0.000 2.275 152 L HA -0.003 4.337 4.340 -0.000 0.000 0.215 152 L C 0.507 177.397 176.870 0.034 0.000 1.119 152 L CA 1.021 55.894 54.840 0.056 0.000 0.790 152 L CB -0.197 41.894 42.059 0.053 0.000 0.919 152 L HN 0.665 nan 8.230 nan 0.000 0.443 153 E N -0.120 120.093 120.200 0.022 0.000 2.722 153 E HA -0.248 4.101 4.350 -0.000 0.000 0.265 153 E C 0.064 176.669 176.600 0.008 0.000 1.081 153 E CA 0.562 56.971 56.400 0.014 0.000 0.781 153 E CB -1.017 28.694 29.700 0.018 0.000 1.372 153 E HN 0.436 nan 8.360 nan 0.000 0.423 154 E N 0.136 120.337 120.200 0.002 0.000 2.354 154 E HA 0.199 4.549 4.350 -0.000 0.000 0.283 154 E C -1.406 175.182 176.600 -0.020 0.000 0.938 154 E CA -0.438 55.959 56.400 -0.004 0.000 0.777 154 E CB 1.281 30.984 29.700 0.004 0.000 1.222 154 E HN 0.129 nan 8.360 nan 0.000 0.423 155 Q N 1.695 121.479 119.800 -0.027 0.000 2.279 155 Q HA 0.456 4.796 4.340 -0.000 0.000 0.256 155 Q C -0.734 175.235 176.000 -0.052 0.000 0.937 155 Q CA -0.532 55.244 55.803 -0.046 0.000 0.933 155 Q CB 1.598 30.311 28.738 -0.040 0.000 1.189 155 Q HN 0.249 nan 8.270 nan 0.000 0.417 156 V N 5.006 124.869 119.914 -0.084 0.000 2.320 156 V HA 0.247 4.367 4.120 -0.000 0.000 0.268 156 V C -2.150 173.863 176.094 -0.135 0.000 1.021 156 V CA -1.620 60.627 62.300 -0.089 0.000 0.813 156 V CB 0.626 32.399 31.823 -0.085 0.000 1.054 156 V HN 0.699 nan 8.190 nan 0.000 0.444 157 P HA 0.455 nan 4.420 nan 0.000 0.271 157 P C -0.382 176.849 177.300 -0.114 0.000 1.218 157 P CA 0.036 63.072 63.100 -0.108 0.000 0.780 157 P CB 1.230 32.894 31.700 -0.060 0.000 0.901 158 V N -0.084 119.743 119.914 -0.144 0.000 3.156 158 V HA 0.759 4.879 4.120 -0.000 0.000 0.310 158 V C -0.847 175.253 176.094 0.011 0.000 1.234 158 V CA -1.101 61.139 62.300 -0.099 0.000 1.065 158 V CB 2.456 34.114 31.823 -0.275 0.000 1.088 158 V HN 0.250 nan 8.190 nan 0.000 0.451 159 R N 1.069 121.633 120.500 0.105 0.000 2.534 159 R HA 0.643 4.983 4.340 -0.000 0.000 0.301 159 R C -1.220 175.197 176.300 0.195 0.000 0.961 159 R CA -0.730 55.447 56.100 0.129 0.000 0.871 159 R CB 1.795 32.140 30.300 0.076 0.000 1.170 159 R HN 0.821 nan 8.270 nan 0.000 0.446 160 L N 3.846 125.145 121.223 0.127 0.000 2.313 160 L HA 0.152 4.492 4.340 -0.000 0.000 0.282 160 L C 0.814 177.643 176.870 -0.070 0.000 1.092 160 L CA 0.257 55.044 54.840 -0.087 0.000 0.831 160 L CB 0.431 42.414 42.059 -0.127 0.000 1.159 160 L HN 0.566 nan 8.230 nan 0.000 0.442 161 I N 2.527 123.038 120.570 -0.099 0.000 2.927 161 I HA 0.269 4.439 4.170 -0.000 0.000 0.268 161 I C 0.306 176.403 176.117 -0.033 0.000 1.153 161 I CA 0.646 61.927 61.300 -0.032 0.000 1.459 161 I CB -0.639 37.365 38.000 0.007 0.000 1.149 161 I HN 0.618 nan 8.210 nan 0.000 0.443 162 D N -1.439 118.922 120.400 -0.066 0.000 2.694 162 D HA 0.415 5.055 4.640 -0.000 0.000 0.260 162 D C -1.470 174.812 176.300 -0.030 0.000 1.250 162 D CA -0.114 53.884 54.000 -0.004 0.000 0.763 162 D CB 2.620 43.468 40.800 0.081 0.000 1.311 162 D HN -0.244 nan 8.370 nan 0.000 0.420 163 V N 2.526 122.468 119.914 0.046 0.000 2.932 163 V HA 0.872 4.992 4.120 -0.000 0.000 0.307 163 V C -1.827 174.367 176.094 0.167 0.000 1.147 163 V CA -0.338 61.973 62.300 0.019 0.000 0.951 163 V CB 1.560 33.353 31.823 -0.050 0.000 1.031 163 V HN 0.639 nan 8.190 nan 0.000 0.426 164 Y N 2.825 123.159 120.300 0.056 0.000 2.725 164 Y HA 0.813 5.363 4.550 -0.000 0.000 0.333 164 Y C -0.967 175.012 175.900 0.132 0.000 1.242 164 Y CA -1.072 57.063 58.100 0.059 0.000 1.059 164 Y CB 1.279 39.747 38.460 0.014 0.000 1.306 164 Y HN 0.739 nan 8.280 nan 0.000 0.454 165 Q N 1.303 121.273 119.800 0.283 0.000 2.351 165 Q HA 0.785 5.125 4.340 -0.000 0.000 0.273 165 Q C -1.628 174.576 176.000 0.340 0.000 1.077 165 Q CA -1.053 54.894 55.803 0.241 0.000 0.843 165 Q CB 2.832 31.656 28.738 0.144 0.000 1.367 165 Q HN 0.486 nan 8.270 nan 0.000 0.449 166 K N 2.052 122.651 120.400 0.333 0.000 2.553 166 K HA 0.308 4.628 4.320 -0.000 0.000 0.250 166 K C -1.064 175.673 176.600 0.229 0.000 0.953 166 K CA -0.661 55.782 56.287 0.261 0.000 0.800 166 K CB 1.561 34.204 32.500 0.239 0.000 1.243 166 K HN 0.876 nan 8.250 nan 0.000 0.435 167 N N 2.683 121.479 118.700 0.160 0.000 2.708 167 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 167 N C -0.555 175.054 175.510 0.166 0.000 1.097 167 N CA 1.506 54.645 53.050 0.148 0.000 0.710 167 N CB -0.745 37.821 38.487 0.132 0.000 1.032 167 N HN 0.930 nan 8.380 nan 0.000 0.551 168 E N -3.421 116.866 120.200 0.144 0.000 3.801 168 E HA -0.252 4.098 4.350 -0.000 0.000 0.319 168 E C -0.634 176.021 176.600 0.093 0.000 0.784 168 E CA 0.730 57.200 56.400 0.117 0.000 1.183 168 E CB -0.996 28.782 29.700 0.130 0.000 1.601 168 E HN 0.276 nan 8.360 nan 0.000 0.441 169 L N 1.223 122.503 121.223 0.095 0.000 2.292 169 L HA 0.267 4.606 4.340 -0.000 0.000 0.284 169 L C 0.125 176.971 176.870 -0.041 0.000 1.065 169 L CA -0.231 54.599 54.840 -0.017 0.000 0.806 169 L CB 1.718 43.739 42.059 -0.063 0.000 1.175 169 L HN -0.132 nan 8.230 nan 0.000 0.431 170 V N 4.384 124.204 119.914 -0.158 0.000 2.383 170 V HA 0.242 4.362 4.120 -0.000 0.000 0.275 170 V C -0.752 175.130 176.094 -0.353 0.000 1.036 170 V CA -0.556 61.654 62.300 -0.149 0.000 0.889 170 V CB 0.675 32.440 31.823 -0.097 0.000 0.985 170 V HN 0.410 nan 8.190 nan 0.000 0.459 171 Y N 2.501 122.547 120.300 -0.423 0.000 2.385 171 Y HA 0.465 5.015 4.550 -0.000 0.000 0.341 171 Y C 0.742 176.392 175.900 -0.416 0.000 0.965 171 Y CA -0.316 57.474 58.100 -0.517 0.000 1.180 171 Y CB 1.547 39.413 38.460 -0.991 0.000 1.139 171 Y HN 0.536 nan 8.280 nan 0.000 0.502 172 S N 5.044 120.661 115.700 -0.138 0.000 2.456 172 S HA 0.577 5.047 4.470 -0.000 0.000 0.316 172 S C -0.696 173.813 174.600 -0.152 0.000 1.089 172 S CA -0.615 57.480 58.200 -0.175 0.000 1.101 172 S CB 0.563 63.718 63.200 -0.076 0.000 0.995 172 S HN 0.318 nan 8.310 nan 0.000 0.468 173 I N 3.944 124.368 120.570 -0.243 0.000 2.355 173 I HA 0.420 4.589 4.170 -0.000 0.000 0.288 173 I C -0.847 175.116 176.117 -0.256 0.000 0.999 173 I CA -0.785 60.460 61.300 -0.091 0.000 1.163 173 I CB 0.131 38.145 38.000 0.023 0.000 1.316 173 I HN 0.552 nan 8.210 nan 0.000 0.454 174 Y N 3.878 124.244 120.300 0.110 0.000 2.549 174 Y HA 0.594 5.144 4.550 -0.000 0.000 0.339 174 Y C 0.364 176.369 175.900 0.175 0.000 1.053 174 Y CA -0.712 57.430 58.100 0.069 0.000 1.105 174 Y CB 1.875 40.278 38.460 -0.096 0.000 1.258 174 Y HN 0.512 nan 8.280 nan 0.000 0.478 175 Q N 1.756 121.733 119.800 0.295 0.000 2.394 175 Q HA 0.415 4.754 4.340 -0.000 0.000 0.273 175 Q C -0.823 175.308 176.000 0.218 0.000 1.089 175 Q CA -1.199 54.751 55.803 0.245 0.000 0.812 175 Q CB 1.776 30.599 28.738 0.141 0.000 1.353 175 Q HN 0.745 nan 8.270 nan 0.000 0.438 176 R N 1.553 122.188 120.500 0.225 0.000 2.523 176 R HA 0.061 4.401 4.340 -0.000 0.000 0.281 176 R C 0.151 176.508 176.300 0.094 0.000 0.969 176 R CA 0.886 57.085 56.100 0.165 0.000 1.093 176 R CB 0.059 30.434 30.300 0.125 0.000 0.917 176 R HN 0.788 nan 8.270 nan 0.000 0.408 177 G N 0.000 108.838 108.800 0.063 0.000 5.446 177 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 177 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 177 G CA 0.000 45.123 45.100 0.039 0.000 0.502 177 G HN 0.000 nan 8.290 nan 0.000 0.925