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 3d3d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVEINNQRKA FLDMLAWSEG TDNGRQKTRN HGYDVIVGGE LFTDYSDHPR DATA SEQUENCE KLVTLNPKLK STGAGRYQLL SRWWDAYRKQ LGLKDFSPKS QDAVALQQIK DATA SEQUENCE ERGALPMIDR GDIRQAIDRC SNIWASLPGA GYGQFEHKAD SLIAKFKEAG DATA SEQUENCE GTVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 V N 2.358 122.297 119.914 0.042 0.000 2.740 2 V HA 0.059 4.179 4.120 0.000 0.000 0.303 2 V C 0.547 176.656 176.094 0.025 0.000 1.054 2 V CA 0.080 62.396 62.300 0.027 0.000 1.106 2 V CB 1.006 32.837 31.823 0.014 0.000 0.957 2 V HN 0.740 nan 8.190 nan 0.000 0.486 3 E N 3.794 124.005 120.200 0.018 0.000 2.316 3 E HA 0.289 4.639 4.350 0.000 0.000 0.275 3 E C -0.607 176.002 176.600 0.015 0.000 1.029 3 E CA 0.062 56.472 56.400 0.017 0.000 0.871 3 E CB 0.547 30.254 29.700 0.013 0.000 1.022 3 E HN 0.485 nan 8.360 nan 0.000 0.418 4 I N 5.165 125.746 120.570 0.019 0.000 2.304 4 I HA 0.226 4.396 4.170 0.000 0.000 0.291 4 I C 0.233 176.360 176.117 0.016 0.000 1.018 4 I CA -0.713 60.599 61.300 0.020 0.000 1.260 4 I CB 0.544 38.560 38.000 0.027 0.000 1.390 4 I HN 0.519 nan 8.210 nan 0.000 0.475 5 N N 4.057 122.767 118.700 0.017 0.000 2.813 5 N HA 0.211 4.951 4.740 0.000 0.000 0.320 5 N C 0.255 175.774 175.510 0.016 0.000 1.315 5 N CA -0.846 52.212 53.050 0.014 0.000 0.871 5 N CB 0.211 38.706 38.487 0.014 0.000 1.241 5 N HN 0.364 nan 8.380 nan 0.000 0.602 6 N N -1.347 117.357 118.700 0.008 0.000 2.300 6 N HA -0.079 4.661 4.740 0.000 0.000 0.179 6 N C 1.127 176.643 175.510 0.010 0.000 1.016 6 N CA 0.907 53.954 53.050 -0.006 0.000 0.876 6 N CB 0.079 38.549 38.487 -0.029 0.000 0.979 6 N HN 0.394 nan 8.380 nan 0.000 0.432 7 Q N 0.592 120.425 119.800 0.055 0.000 2.061 7 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 7 Q C 1.974 178.110 176.000 0.225 0.000 0.984 7 Q CA 1.406 57.304 55.803 0.160 0.000 0.846 7 Q CB -0.275 28.561 28.738 0.163 0.000 0.902 7 Q HN 0.453 nan 8.270 nan 0.000 0.421 8 R N 0.287 120.864 120.500 0.129 0.000 2.092 8 R HA -0.060 4.280 4.340 0.000 0.000 0.231 8 R C 2.309 178.680 176.300 0.120 0.000 1.119 8 R CA 1.070 57.243 56.100 0.123 0.000 0.970 8 R CB -0.142 30.185 30.300 0.045 0.000 0.864 8 R HN 0.135 nan 8.270 nan 0.000 0.440 9 K N 0.577 121.019 120.400 0.070 0.000 2.147 9 K HA -0.094 4.226 4.320 0.000 0.000 0.205 9 K C 1.935 178.559 176.600 0.040 0.000 1.049 9 K CA 1.335 57.650 56.287 0.048 0.000 0.936 9 K CB 0.007 32.516 32.500 0.014 0.000 0.722 9 K HN 0.175 nan 8.250 nan 0.000 0.446 10 A N 0.223 123.051 122.820 0.013 0.000 1.898 10 A HA -0.071 4.249 4.320 0.000 0.000 0.214 10 A C 1.879 179.559 177.584 0.159 0.000 1.183 10 A CA 0.657 52.627 52.037 -0.112 0.000 0.622 10 A CB -0.636 18.029 19.000 -0.559 0.000 0.824 10 A HN 0.396 nan 8.150 nan 0.000 0.444 11 F N 0.883 121.019 119.950 0.310 0.000 2.161 11 F HA -0.165 4.362 4.527 0.000 0.000 0.300 11 F C 1.977 177.787 175.800 0.017 0.000 1.089 11 F CA 1.490 59.659 58.000 0.282 0.000 1.282 11 F CB -0.182 38.875 39.000 0.095 0.000 1.010 11 F HN 0.128 nan 8.300 nan 0.000 0.485 12 L N -0.465 120.809 121.223 0.085 0.000 1.970 12 L HA -0.263 4.077 4.340 0.000 0.000 0.212 12 L C 2.220 179.184 176.870 0.157 0.000 1.071 12 L CA 1.708 56.518 54.840 -0.050 0.000 0.751 12 L CB -1.005 41.030 42.059 -0.040 0.000 0.889 12 L HN 0.047 nan 8.230 nan 0.000 0.432 13 D N -0.185 120.274 120.400 0.100 0.000 2.123 13 D HA -0.255 4.385 4.640 0.000 0.000 0.196 13 D C 2.115 178.432 176.300 0.027 0.000 0.992 13 D CA 1.365 55.395 54.000 0.051 0.000 0.833 13 D CB -0.270 40.519 40.800 -0.019 0.000 0.954 13 D HN 0.296 nan 8.370 nan 0.000 0.455 14 M N 0.274 119.864 119.600 -0.017 0.000 2.108 14 M HA -0.177 4.303 4.480 0.000 0.000 0.261 14 M C 1.895 178.161 176.300 -0.056 0.000 1.066 14 M CA 1.358 56.640 55.300 -0.031 0.000 1.107 14 M CB -0.122 32.453 32.600 -0.041 0.000 1.356 14 M HN 0.008 nan 8.290 nan 0.000 0.406 15 L N 0.321 121.405 121.223 -0.232 0.000 2.056 15 L HA -0.115 4.225 4.340 0.000 0.000 0.207 15 L C 2.856 179.654 176.870 -0.119 0.000 1.078 15 L CA 1.047 55.679 54.840 -0.346 0.000 0.749 15 L CB -1.081 40.530 42.059 -0.747 0.000 0.901 15 L HN 0.408 nan 8.230 nan 0.000 0.433 16 A N -0.514 122.305 122.820 -0.002 0.000 1.978 16 A HA -0.274 4.046 4.320 0.000 0.000 0.220 16 A C 2.021 179.590 177.584 -0.025 0.000 1.170 16 A CA 1.804 53.789 52.037 -0.086 0.000 0.636 16 A CB -0.853 18.058 19.000 -0.148 0.000 0.810 16 A HN 0.683 nan 8.150 nan 0.000 0.448 17 W N -0.097 121.124 121.300 -0.132 0.000 2.526 17 W HA -0.004 4.656 4.660 0.000 0.000 0.294 17 W C 2.559 179.008 176.519 -0.117 0.000 1.181 17 W CA 1.249 58.524 57.345 -0.116 0.000 1.373 17 W CB -0.366 29.013 29.460 -0.135 0.000 1.112 17 W HN 0.224 nan 8.180 nan 0.000 0.545 18 S N 0.513 116.180 115.700 -0.055 0.000 2.374 18 S HA -0.247 4.223 4.470 0.000 0.000 0.227 18 S C 1.717 176.233 174.600 -0.140 0.000 1.037 18 S CA 1.935 59.934 58.200 -0.336 0.000 1.024 18 S CB -0.498 62.712 63.200 0.017 0.000 0.861 18 S HN 0.321 nan 8.310 nan 0.000 0.456 19 E N 0.107 120.261 120.200 -0.077 0.000 2.427 19 E HA 0.109 4.459 4.350 0.000 0.000 0.196 19 E C 1.338 177.897 176.600 -0.069 0.000 1.028 19 E CA 0.653 57.055 56.400 0.003 0.000 0.864 19 E CB -0.565 29.163 29.700 0.047 0.000 0.813 19 E HN 0.673 nan 8.360 nan 0.000 0.514 20 G N 1.889 110.568 108.800 -0.201 0.000 2.272 20 G HA2 -0.301 3.659 3.960 0.000 0.000 0.280 20 G HA3 -0.301 3.659 3.960 0.000 0.000 0.280 20 G C 0.848 175.676 174.900 -0.120 0.000 1.067 20 G CA 0.987 45.959 45.100 -0.213 0.000 0.902 20 G HN 0.391 nan 8.290 nan 0.000 0.500 21 T N -4.558 109.930 114.554 -0.111 0.000 2.978 21 T HA 0.345 4.695 4.350 0.000 0.000 0.248 21 T C 0.597 175.227 174.700 -0.117 0.000 1.018 21 T CA 0.982 63.015 62.100 -0.111 0.000 1.026 21 T CB 0.812 69.591 68.868 -0.148 0.000 1.032 21 T HN 0.185 nan 8.240 nan 0.000 0.485 22 D N 2.259 122.605 120.400 -0.091 0.000 2.513 22 D HA 0.306 4.946 4.640 0.000 0.000 0.295 22 D C 0.043 176.386 176.300 0.071 0.000 1.202 22 D CA -0.466 53.513 54.000 -0.036 0.000 0.849 22 D CB 0.063 40.822 40.800 -0.068 0.000 1.116 22 D HN 0.380 nan 8.370 nan 0.000 0.502 23 N N 1.046 119.786 118.700 0.066 0.000 2.184 23 N HA 0.199 4.939 4.740 0.000 0.000 0.234 23 N C 1.336 176.940 175.510 0.156 0.000 1.282 23 N CA 0.271 53.441 53.050 0.199 0.000 0.877 23 N CB 0.529 38.989 38.487 -0.044 0.000 1.184 23 N HN 0.305 nan 8.380 nan 0.000 0.510 24 G N 1.268 110.114 108.800 0.077 0.000 2.507 24 G HA2 -0.484 3.476 3.960 0.000 0.000 0.240 24 G HA3 -0.484 3.476 3.960 0.000 0.000 0.240 24 G C 1.258 176.170 174.900 0.020 0.000 1.119 24 G CA 0.760 45.889 45.100 0.048 0.000 0.664 24 G HN 0.571 nan 8.290 nan 0.000 0.516 25 R N 1.083 121.595 120.500 0.020 0.000 2.056 25 R HA 0.153 4.493 4.340 0.000 0.000 0.227 25 R C 1.514 177.800 176.300 -0.024 0.000 1.149 25 R CA 1.684 57.782 56.100 -0.005 0.000 0.937 25 R CB -1.039 29.253 30.300 -0.012 0.000 0.835 25 R HN 0.548 nan 8.270 nan 0.000 0.430 26 Q N 1.518 121.296 119.800 -0.037 0.000 2.398 26 Q HA -0.083 4.257 4.340 0.000 0.000 0.329 26 Q C -0.887 175.082 176.000 -0.052 0.000 1.079 26 Q CA 0.586 56.360 55.803 -0.048 0.000 1.041 26 Q CB 0.327 29.030 28.738 -0.059 0.000 1.084 26 Q HN 0.056 nan 8.270 nan 0.000 0.386 27 K N 2.394 122.764 120.400 -0.051 0.000 2.326 27 K HA 0.405 4.725 4.320 0.000 0.000 0.275 27 K C -0.926 175.627 176.600 -0.079 0.000 1.018 27 K CA 0.263 56.514 56.287 -0.059 0.000 0.962 27 K CB 0.905 33.376 32.500 -0.048 0.000 0.953 27 K HN 0.721 nan 8.250 nan 0.000 0.475 28 T N 2.958 117.453 114.554 -0.099 0.000 3.159 28 T HA 0.298 4.648 4.350 0.000 0.000 0.343 28 T C -0.026 174.587 174.700 -0.146 0.000 1.364 28 T CA -0.719 61.303 62.100 -0.130 0.000 1.102 28 T CB 0.667 69.444 68.868 -0.151 0.000 1.263 28 T HN 0.677 nan 8.240 nan 0.000 0.477 29 R N 2.118 122.538 120.500 -0.133 0.000 2.240 29 R HA 0.166 4.506 4.340 0.000 0.000 0.203 29 R C 0.874 177.108 176.300 -0.110 0.000 1.011 29 R CA 0.305 56.343 56.100 -0.104 0.000 1.007 29 R CB 0.093 30.353 30.300 -0.067 0.000 0.911 29 R HN 0.504 nan 8.270 nan 0.000 0.468 30 N N -0.500 118.126 118.700 -0.124 0.000 3.492 30 N HA 0.095 4.835 4.740 0.000 0.000 0.352 30 N C -0.592 174.732 175.510 -0.311 0.000 1.517 30 N CA -0.418 52.580 53.050 -0.088 0.000 0.629 30 N CB 0.765 39.332 38.487 0.133 0.000 2.162 30 N HN -0.019 nan 8.380 nan 0.000 0.598 31 H N 0.144 119.222 119.070 0.014 0.000 2.421 31 H HA 0.323 4.879 4.556 0.000 0.000 0.241 31 H C 0.295 175.452 175.328 -0.285 0.000 1.428 31 H CA 0.318 56.300 56.048 -0.110 0.000 1.136 31 H CB 0.051 29.762 29.762 -0.084 0.000 1.612 31 H HN 0.859 nan 8.280 nan 0.000 0.537 32 G N 0.641 109.330 108.800 -0.185 0.000 2.225 32 G HA2 -0.387 3.573 3.960 0.000 0.000 0.254 32 G HA3 -0.387 3.573 3.960 0.000 0.000 0.254 32 G C 0.649 175.391 174.900 -0.264 0.000 0.988 32 G CA 0.048 45.005 45.100 -0.238 0.000 0.625 32 G HN 0.450 nan 8.290 nan 0.000 0.527 33 Y N 1.861 122.102 120.300 -0.099 0.000 2.421 33 Y HA 0.050 4.600 4.550 0.000 0.000 0.292 33 Y C 2.426 178.223 175.900 -0.172 0.000 1.136 33 Y CA 1.668 59.728 58.100 -0.067 0.000 1.255 33 Y CB 0.133 38.602 38.460 0.015 0.000 0.991 33 Y HN 0.555 nan 8.280 nan 0.000 0.552 34 D N -1.757 118.458 120.400 -0.309 0.000 2.398 34 D HA 0.044 4.684 4.640 0.000 0.000 0.210 34 D C 0.113 176.072 176.300 -0.568 0.000 1.094 34 D CA 0.264 53.544 54.000 -1.201 0.000 0.839 34 D CB -0.502 39.818 40.800 -0.800 0.000 0.963 34 D HN -0.039 nan 8.370 nan 0.000 0.506 35 V N 1.881 121.696 119.914 -0.164 0.000 2.572 35 V HA 0.157 4.277 4.120 0.000 0.000 0.291 35 V C 0.797 176.973 176.094 0.137 0.000 1.039 35 V CA -0.194 62.092 62.300 -0.023 0.000 1.055 35 V CB 0.994 32.784 31.823 -0.055 0.000 0.969 35 V HN 0.077 nan 8.190 nan 0.000 0.482 36 I N 4.203 124.852 120.570 0.132 0.000 2.707 36 I HA 0.388 4.558 4.170 0.000 0.000 0.309 36 I C 0.191 176.350 176.117 0.069 0.000 1.001 36 I CA -0.817 60.559 61.300 0.128 0.000 1.129 36 I CB 1.943 40.015 38.000 0.120 0.000 1.308 36 I HN 0.376 nan 8.210 nan 0.000 0.466 37 V N 4.367 124.321 119.914 0.066 0.000 2.872 37 V HA 0.305 4.425 4.120 0.000 0.000 0.307 37 V C 1.105 177.218 176.094 0.031 0.000 1.072 37 V CA 1.558 63.889 62.300 0.051 0.000 1.148 37 V CB 0.688 32.549 31.823 0.063 0.000 0.954 37 V HN 1.092 nan 8.190 nan 0.000 0.490 38 G N 3.345 112.155 108.800 0.016 0.000 2.241 38 G HA2 -0.033 3.927 3.960 0.000 0.000 0.244 38 G HA3 -0.033 3.927 3.960 0.000 0.000 0.244 38 G C 1.555 176.453 174.900 -0.004 0.000 0.998 38 G CA 0.798 45.901 45.100 0.005 0.000 0.621 38 G HN 2.449 nan 8.290 nan 0.000 0.519 39 G N -0.976 107.824 108.800 -0.001 0.000 2.238 39 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 39 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 39 G C 0.204 175.100 174.900 -0.007 0.000 0.996 39 G CA 0.930 46.023 45.100 -0.012 0.000 0.632 39 G HN 0.938 nan 8.290 nan 0.000 0.503 40 E N 0.311 120.515 120.200 0.007 0.000 2.410 40 E HA 0.607 4.957 4.350 0.000 0.000 0.255 40 E C 0.800 177.414 176.600 0.023 0.000 1.194 40 E CA 0.042 56.449 56.400 0.011 0.000 0.955 40 E CB 0.558 30.270 29.700 0.020 0.000 0.988 40 E HN 0.507 nan 8.360 nan 0.000 0.461 41 L N 1.023 122.254 121.223 0.013 0.000 2.323 41 L HA 0.533 4.873 4.340 0.000 0.000 0.265 41 L C -0.230 176.675 176.870 0.057 0.000 1.012 41 L CA -1.120 53.714 54.840 -0.011 0.000 0.820 41 L CB 0.995 43.001 42.059 -0.088 0.000 1.334 41 L HN 0.419 nan 8.230 nan 0.000 0.427 42 F N -1.805 118.078 119.950 -0.113 0.000 2.561 42 F HA 0.655 5.182 4.527 0.000 0.000 0.321 42 F C 0.579 176.253 175.800 -0.209 0.000 1.065 42 F CA -0.539 57.368 58.000 -0.156 0.000 0.934 42 F CB 1.482 40.366 39.000 -0.194 0.000 1.215 42 F HN 0.465 nan 8.300 nan 0.000 0.471 43 T N -2.859 111.705 114.554 0.017 0.000 2.985 43 T HA 0.181 4.531 4.350 0.000 0.000 0.254 43 T C -0.312 174.410 174.700 0.037 0.000 1.021 43 T CA 0.196 62.272 62.100 -0.040 0.000 0.957 43 T CB -0.326 68.557 68.868 0.025 0.000 1.047 43 T HN 0.616 nan 8.240 nan 0.000 0.511 44 D N 0.219 120.679 120.400 0.099 0.000 2.232 44 D HA 0.324 4.964 4.640 0.000 0.000 0.242 44 D C -0.369 176.015 176.300 0.140 0.000 1.093 44 D CA -0.747 53.333 54.000 0.134 0.000 0.845 44 D CB 0.825 41.680 40.800 0.092 0.000 1.124 44 D HN 0.209 nan 8.370 nan 0.000 0.467 45 Y N 1.273 121.721 120.300 0.248 0.000 2.467 45 Y HA 0.060 4.610 4.550 0.000 0.000 0.250 45 Y C 2.339 178.368 175.900 0.215 0.000 1.155 45 Y CA 0.044 58.318 58.100 0.290 0.000 1.249 45 Y CB 0.324 38.891 38.460 0.179 0.000 1.146 45 Y HN 0.459 nan 8.280 nan 0.000 0.524 46 S N -1.018 114.849 115.700 0.279 0.000 2.442 46 S HA -0.106 4.364 4.470 0.000 0.000 0.236 46 S C 0.384 175.129 174.600 0.241 0.000 1.007 46 S CA 1.311 59.648 58.200 0.228 0.000 0.965 46 S CB -0.008 63.288 63.200 0.160 0.000 0.773 46 S HN 0.415 nan 8.310 nan 0.000 0.504 47 D N -1.252 119.248 120.400 0.166 0.000 2.639 47 D HA 0.222 4.862 4.640 0.000 0.000 0.271 47 D C -1.287 174.784 176.300 -0.382 0.000 1.254 47 D CA -0.717 53.315 54.000 0.054 0.000 0.810 47 D CB 0.648 41.498 40.800 0.084 0.000 1.351 47 D HN 0.089 nan 8.370 nan 0.000 0.427 48 H N 1.566 120.004 119.070 -1.054 0.000 3.001 48 H HA 0.106 4.662 4.556 0.000 0.000 0.334 48 H C -1.470 173.284 175.328 -0.957 0.000 1.034 48 H CA -0.609 54.399 56.048 -1.733 0.000 1.420 48 H CB 1.445 30.259 29.762 -1.580 0.000 1.405 48 H HN 0.224 nan 8.280 nan 0.000 0.593 49 P HA -0.163 nan 4.420 nan 0.000 0.221 49 P C -0.009 177.150 177.300 -0.234 0.000 1.145 49 P CA 0.919 63.616 63.100 -0.671 0.000 0.795 49 P CB 0.195 31.358 31.700 -0.895 0.000 0.775 50 R N -0.703 119.823 120.500 0.043 0.000 3.387 50 R HA -0.177 4.163 4.340 0.000 0.000 0.254 50 R C 0.230 176.497 176.300 -0.054 0.000 1.006 50 R CA 0.586 56.666 56.100 -0.035 0.000 0.677 50 R CB -2.147 28.088 30.300 -0.107 0.000 1.063 50 R HN 0.305 nan 8.270 nan 0.000 0.453 51 K N 1.267 121.642 120.400 -0.041 0.000 2.263 51 K HA 0.277 4.597 4.320 0.000 0.000 0.272 51 K C -0.606 175.990 176.600 -0.007 0.000 1.033 51 K CA -0.666 55.601 56.287 -0.033 0.000 0.884 51 K CB 0.862 33.340 32.500 -0.037 0.000 1.107 51 K HN 0.131 nan 8.250 nan 0.000 0.460 52 L N 6.240 127.456 121.223 -0.012 0.000 2.363 52 L HA 0.286 4.626 4.340 0.000 0.000 0.286 52 L C -1.190 175.682 176.870 0.003 0.000 1.106 52 L CA -0.164 54.674 54.840 -0.004 0.000 0.859 52 L CB 0.690 42.741 42.059 -0.013 0.000 1.223 52 L HN 0.459 nan 8.230 nan 0.000 0.446 53 V N 4.248 124.170 119.914 0.013 0.000 2.406 53 V HA 0.266 4.386 4.120 0.000 0.000 0.272 53 V C 0.557 176.659 176.094 0.013 0.000 1.043 53 V CA -0.297 62.012 62.300 0.014 0.000 0.915 53 V CB 1.452 33.288 31.823 0.021 0.000 0.988 53 V HN 0.863 nan 8.190 nan 0.000 0.466 54 T N 4.653 119.212 114.554 0.009 0.000 2.727 54 T HA 0.441 4.791 4.350 0.000 0.000 0.295 54 T C 0.970 175.676 174.700 0.009 0.000 0.915 54 T CA -0.446 61.659 62.100 0.008 0.000 1.066 54 T CB 0.570 69.441 68.868 0.005 0.000 0.891 54 T HN 0.375 nan 8.240 nan 0.000 0.516 55 L N 2.392 123.622 121.223 0.012 0.000 2.071 55 L HA 0.208 4.548 4.340 0.000 0.000 0.201 55 L C 1.251 178.125 176.870 0.006 0.000 1.076 55 L CA 0.395 55.241 54.840 0.010 0.000 0.755 55 L CB -0.396 41.672 42.059 0.016 0.000 0.915 55 L HN 0.739 nan 8.230 nan 0.000 0.445 56 N N -1.738 116.968 118.700 0.010 0.000 2.509 56 N HA 0.277 5.017 4.740 0.000 0.000 0.280 56 N C -2.399 173.117 175.510 0.009 0.000 1.306 56 N CA -2.115 50.940 53.050 0.008 0.000 0.782 56 N CB 0.493 38.986 38.487 0.011 0.000 1.493 56 N HN -0.323 nan 8.380 nan 0.000 0.498 57 P HA -0.163 nan 4.420 nan 0.000 0.217 57 P C 0.626 177.931 177.300 0.010 0.000 1.151 57 P CA 1.994 65.098 63.100 0.007 0.000 0.849 57 P CB 0.286 31.990 31.700 0.006 0.000 0.787 58 K N -1.624 118.784 120.400 0.013 0.000 2.372 58 K HA 0.250 4.570 4.320 0.000 0.000 0.200 58 K C -0.347 176.265 176.600 0.020 0.000 1.022 58 K CA -0.162 56.135 56.287 0.016 0.000 1.125 58 K CB -0.192 32.319 32.500 0.017 0.000 0.855 58 K HN -0.010 nan 8.250 nan 0.000 0.524 59 L N -0.339 120.896 121.223 0.020 0.000 2.506 59 L HA 0.495 4.835 4.340 0.000 0.000 0.257 59 L C -1.787 175.096 176.870 0.022 0.000 0.964 59 L CA -0.387 54.468 54.840 0.025 0.000 0.836 59 L CB 1.860 43.940 42.059 0.034 0.000 1.384 59 L HN -0.045 nan 8.230 nan 0.000 0.410 60 K N 1.419 121.833 120.400 0.023 0.000 2.480 60 K HA 0.883 5.203 4.320 0.000 0.000 0.258 60 K C -1.622 174.994 176.600 0.026 0.000 0.990 60 K CA -0.856 55.444 56.287 0.020 0.000 0.857 60 K CB 2.204 34.712 32.500 0.013 0.000 1.384 60 K HN 0.499 nan 8.250 nan 0.000 0.446 61 S N -0.623 115.093 115.700 0.028 0.000 2.537 61 S HA 0.266 4.736 4.470 0.000 0.000 0.271 61 S C -0.071 174.556 174.600 0.045 0.000 1.148 61 S CA -0.551 57.672 58.200 0.039 0.000 0.868 61 S CB 1.322 64.552 63.200 0.050 0.000 1.115 61 S HN 0.709 nan 8.310 nan 0.000 0.461 62 T N 0.620 115.208 114.554 0.057 0.000 3.044 62 T HA 0.302 4.652 4.350 0.000 0.000 0.250 62 T C 1.181 175.983 174.700 0.171 0.000 1.081 62 T CA 0.402 62.548 62.100 0.076 0.000 1.040 62 T CB -0.535 68.341 68.868 0.013 0.000 0.962 62 T HN 0.999 nan 8.240 nan 0.000 0.506 63 G N 1.469 110.366 108.800 0.162 0.000 2.093 63 G HA2 0.402 4.362 3.960 0.000 0.000 0.250 63 G HA3 0.402 4.362 3.960 0.000 0.000 0.250 63 G C -0.054 174.951 174.900 0.174 0.000 1.056 63 G CA 0.106 45.332 45.100 0.209 0.000 0.916 63 G HN 0.884 nan 8.290 nan 0.000 0.421 64 A N 1.856 124.782 122.820 0.178 0.000 2.583 64 A HA 1.081 5.401 4.320 0.000 0.000 0.289 64 A C 0.520 178.223 177.584 0.198 0.000 1.151 64 A CA 0.413 52.482 52.037 0.053 0.000 0.695 64 A CB 1.037 19.822 19.000 -0.358 0.000 1.290 64 A HN 2.724 nan 8.150 nan 0.000 0.419 65 G N -0.412 108.596 108.800 0.347 0.000 2.855 65 G HA2 -0.073 3.887 3.960 0.000 0.000 0.352 65 G HA3 -0.073 3.887 3.960 0.000 0.000 0.352 65 G C 0.548 175.449 174.900 0.001 0.000 1.415 65 G CA 0.818 46.113 45.100 0.325 0.000 0.871 65 G HN 1.337 nan 8.290 nan 0.000 0.543 66 R N -0.709 119.597 120.500 -0.324 0.000 2.115 66 R HA -0.134 4.206 4.340 0.000 0.000 0.239 66 R C 2.064 177.945 176.300 -0.698 0.000 1.133 66 R CA 2.854 58.468 56.100 -0.809 0.000 0.935 66 R CB -0.464 28.847 30.300 -1.649 0.000 0.853 66 R HN 0.669 nan 8.270 nan 0.000 0.433 67 Y N 1.058 121.428 120.300 0.117 0.000 2.547 67 Y HA 0.154 4.704 4.550 0.000 0.000 0.325 67 Y C -0.001 176.157 175.900 0.429 0.000 1.165 67 Y CA -0.543 57.691 58.100 0.224 0.000 1.300 67 Y CB 0.004 38.667 38.460 0.339 0.000 1.126 67 Y HN 0.055 nan 8.280 nan 0.000 0.513 68 Q N 0.606 120.578 119.800 0.286 0.000 2.417 68 Q HA -0.228 4.112 4.340 0.000 0.000 0.350 68 Q C -0.532 175.720 176.000 0.420 0.000 1.364 68 Q CA 0.419 56.407 55.803 0.309 0.000 1.024 68 Q CB -1.290 27.605 28.738 0.262 0.000 1.235 68 Q HN 0.533 nan 8.270 nan 0.000 0.388 69 L N 0.572 122.096 121.223 0.503 0.000 2.360 69 L HA 0.170 4.510 4.340 0.000 0.000 0.276 69 L C 0.336 177.535 176.870 0.548 0.000 1.121 69 L CA 0.211 55.397 54.840 0.577 0.000 0.845 69 L CB 0.452 42.949 42.059 0.730 0.000 1.143 69 L HN 0.326 nan 8.230 nan 0.000 0.452 70 L N 4.319 125.825 121.223 0.473 0.000 2.483 70 L HA 0.074 4.414 4.340 0.000 0.000 0.275 70 L C 1.617 178.601 176.870 0.189 0.000 1.220 70 L CA 0.216 55.239 54.840 0.306 0.000 0.833 70 L CB 0.714 42.949 42.059 0.294 0.000 1.102 70 L HN 0.923 nan 8.230 nan 0.000 0.490 71 S N 1.429 117.031 115.700 -0.163 0.000 2.402 71 S HA -0.195 4.275 4.470 0.000 0.000 0.229 71 S C 1.808 176.284 174.600 -0.207 0.000 1.021 71 S CA 0.848 58.755 58.200 -0.489 0.000 0.974 71 S CB -0.343 62.425 63.200 -0.720 0.000 0.800 71 S HN 0.716 nan 8.310 nan 0.000 0.484 72 R N 0.760 121.065 120.500 -0.325 0.000 2.112 72 R HA -0.174 4.166 4.340 0.000 0.000 0.242 72 R C 1.861 177.833 176.300 -0.546 0.000 1.137 72 R CA 2.198 57.956 56.100 -0.569 0.000 0.944 72 R CB -0.502 29.230 30.300 -0.947 0.000 0.857 72 R HN 0.605 nan 8.270 nan 0.000 0.435 73 W N -0.277 121.079 121.300 0.093 0.000 2.467 73 W HA -0.070 4.590 4.660 0.000 0.000 0.275 73 W C 2.270 178.974 176.519 0.308 0.000 1.239 73 W CA 0.017 57.471 57.345 0.181 0.000 1.266 73 W CB -0.598 29.033 29.460 0.286 0.000 1.112 73 W HN 0.303 nan 8.180 nan 0.000 0.576 74 W N 2.447 123.922 121.300 0.292 0.000 2.335 74 W HA -0.231 4.429 4.660 0.000 0.000 0.311 74 W C 1.110 177.734 176.519 0.175 0.000 1.213 74 W CA 1.917 59.443 57.345 0.303 0.000 1.274 74 W CB -0.423 29.144 29.460 0.178 0.000 1.148 74 W HN -0.100 nan 8.180 nan 0.000 0.498 75 D N 0.804 121.053 120.400 -0.251 0.000 2.117 75 D HA -0.155 4.485 4.640 0.000 0.000 0.197 75 D C 2.395 178.498 176.300 -0.329 0.000 0.987 75 D CA 1.902 55.660 54.000 -0.402 0.000 0.829 75 D CB -0.807 39.853 40.800 -0.234 0.000 0.961 75 D HN 0.220 nan 8.370 nan 0.000 0.460 76 A N 0.644 123.325 122.820 -0.232 0.000 1.851 76 A HA -0.227 4.093 4.320 0.000 0.000 0.216 76 A C 2.119 179.515 177.584 -0.313 0.000 1.195 76 A CA 1.364 53.239 52.037 -0.271 0.000 0.622 76 A CB -1.221 17.620 19.000 -0.265 0.000 0.831 76 A HN 0.213 nan 8.150 nan 0.000 0.444 77 Y N 0.527 120.813 120.300 -0.023 0.000 2.242 77 Y HA -0.167 4.383 4.550 0.000 0.000 0.291 77 Y C 2.645 178.438 175.900 -0.178 0.000 1.137 77 Y CA 1.662 59.747 58.100 -0.025 0.000 1.181 77 Y CB -0.381 38.151 38.460 0.120 0.000 0.989 77 Y HN 0.535 nan 8.280 nan 0.000 0.527 78 R N 0.650 120.925 120.500 -0.376 0.000 2.092 78 R HA -0.125 4.215 4.340 0.000 0.000 0.231 78 R C 2.110 178.256 176.300 -0.256 0.000 1.119 78 R CA 1.761 57.545 56.100 -0.526 0.000 0.970 78 R CB -0.439 29.117 30.300 -1.240 0.000 0.864 78 R HN 0.191 nan 8.270 nan 0.000 0.440 79 K N 0.928 121.181 120.400 -0.244 0.000 2.007 79 K HA -0.187 4.133 4.320 0.000 0.000 0.206 79 K C 2.325 178.875 176.600 -0.083 0.000 1.047 79 K CA 1.562 57.762 56.287 -0.144 0.000 0.937 79 K CB -0.080 32.332 32.500 -0.147 0.000 0.718 79 K HN 0.364 nan 8.250 nan 0.000 0.438 80 Q N 0.521 120.273 119.800 -0.081 0.000 2.112 80 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 80 Q C 1.514 177.529 176.000 0.025 0.000 0.987 80 Q CA 1.713 57.500 55.803 -0.026 0.000 0.858 80 Q CB 0.005 28.731 28.738 -0.021 0.000 0.905 80 Q HN 0.396 nan 8.270 nan 0.000 0.420 81 L N -0.726 120.526 121.223 0.049 0.000 2.700 81 L HA 0.327 4.667 4.340 0.000 0.000 0.234 81 L C 0.981 177.878 176.870 0.043 0.000 1.156 81 L CA 0.118 54.999 54.840 0.068 0.000 0.946 81 L CB 0.119 42.250 42.059 0.120 0.000 1.216 81 L HN 0.363 nan 8.230 nan 0.000 0.493 82 G N 1.593 110.399 108.800 0.011 0.000 2.341 82 G HA2 -0.294 3.666 3.960 0.000 0.000 0.292 82 G HA3 -0.294 3.666 3.960 0.000 0.000 0.292 82 G C 0.208 175.132 174.900 0.041 0.000 1.021 82 G CA 0.037 45.146 45.100 0.014 0.000 0.905 82 G HN 0.327 nan 8.290 nan 0.000 0.508 83 L N -0.424 120.823 121.223 0.039 0.000 2.418 83 L HA 0.185 4.525 4.340 0.000 0.000 0.274 83 L C 1.781 178.748 176.870 0.161 0.000 1.135 83 L CA -0.842 54.071 54.840 0.122 0.000 0.870 83 L CB 0.604 42.769 42.059 0.177 0.000 1.154 83 L HN -0.001 nan 8.230 nan 0.000 0.462 84 K N 2.393 122.898 120.400 0.176 0.000 1.965 84 K HA -0.086 4.234 4.320 0.000 0.000 0.214 84 K C 0.452 177.218 176.600 0.276 0.000 1.046 84 K CA 1.217 57.611 56.287 0.178 0.000 0.944 84 K CB -0.396 32.184 32.500 0.133 0.000 0.726 84 K HN 0.784 nan 8.250 nan 0.000 0.441 85 D N -1.780 118.805 120.400 0.309 0.000 2.549 85 D HA 0.120 4.760 4.640 0.000 0.000 0.270 85 D C -0.214 176.412 176.300 0.544 0.000 1.181 85 D CA -0.681 53.542 54.000 0.370 0.000 1.070 85 D CB 0.125 41.076 40.800 0.251 0.000 1.154 85 D HN 0.003 nan 8.370 nan 0.000 0.602 86 F N 0.421 120.487 119.950 0.192 0.000 2.837 86 F HA 0.272 4.799 4.527 0.000 0.000 0.298 86 F C 0.239 176.092 175.800 0.087 0.000 1.161 86 F CA -0.910 57.017 58.000 -0.122 0.000 1.353 86 F CB -0.572 38.143 39.000 -0.475 0.000 0.951 86 F HN 0.354 nan 8.300 nan 0.000 0.508 87 S N 0.111 115.868 115.700 0.095 0.000 2.572 87 S HA 0.084 4.554 4.470 0.000 0.000 0.267 87 S C -1.549 172.854 174.600 -0.328 0.000 1.361 87 S CA -0.729 57.424 58.200 -0.079 0.000 1.009 87 S CB 0.405 63.563 63.200 -0.071 0.000 0.888 87 S HN 0.120 nan 8.310 nan 0.000 0.553 88 P HA -0.124 nan 4.420 nan 0.000 0.217 88 P C 1.484 178.504 177.300 -0.466 0.000 1.148 88 P CA 1.360 63.777 63.100 -1.137 0.000 0.828 88 P CB 0.039 30.699 31.700 -1.733 0.000 0.783 89 K N -0.245 119.999 120.400 -0.261 0.000 2.020 89 K HA -0.148 4.172 4.320 0.000 0.000 0.212 89 K C 1.973 178.605 176.600 0.053 0.000 1.050 89 K CA 2.211 58.458 56.287 -0.066 0.000 0.929 89 K CB -0.506 31.976 32.500 -0.030 0.000 0.714 89 K HN 0.006 nan 8.250 nan 0.000 0.443 90 S N 0.821 116.583 115.700 0.104 0.000 2.402 90 S HA -0.136 4.334 4.470 0.000 0.000 0.229 90 S C 1.853 176.674 174.600 0.369 0.000 1.021 90 S CA 1.117 59.513 58.200 0.327 0.000 0.974 90 S CB -0.162 63.389 63.200 0.585 0.000 0.800 90 S HN 0.387 nan 8.310 nan 0.000 0.484 91 Q N 0.626 120.481 119.800 0.091 0.000 2.167 91 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 91 Q C 1.344 177.631 176.000 0.478 0.000 0.970 91 Q CA 1.151 57.076 55.803 0.203 0.000 0.855 91 Q CB -0.077 28.665 28.738 0.007 0.000 0.911 91 Q HN 0.478 nan 8.270 nan 0.000 0.438 92 D N 0.306 120.931 120.400 0.374 0.000 2.137 92 D HA -0.071 4.569 4.640 0.000 0.000 0.202 92 D C 1.811 178.203 176.300 0.152 0.000 0.970 92 D CA 1.082 55.251 54.000 0.280 0.000 0.837 92 D CB -0.275 40.654 40.800 0.215 0.000 0.981 92 D HN 0.197 nan 8.370 nan 0.000 0.475 93 A N 1.120 124.044 122.820 0.173 0.000 1.915 93 A HA -0.235 4.085 4.320 0.000 0.000 0.220 93 A C 2.549 180.193 177.584 0.100 0.000 1.198 93 A CA 2.046 54.167 52.037 0.140 0.000 0.647 93 A CB -0.972 18.140 19.000 0.187 0.000 0.825 93 A HN 0.165 nan 8.150 nan 0.000 0.456 94 V N -0.408 119.619 119.914 0.187 0.000 2.244 94 V HA -0.209 3.911 4.120 0.000 0.000 0.244 94 V C 3.071 179.113 176.094 -0.087 0.000 1.042 94 V CA 1.987 64.309 62.300 0.036 0.000 1.006 94 V CB -1.526 30.529 31.823 0.386 0.000 0.641 94 V HN 0.677 nan 8.190 nan 0.000 0.446 95 A N 0.182 123.068 122.820 0.110 0.000 1.915 95 A HA -0.273 4.047 4.320 0.000 0.000 0.220 95 A C 2.209 179.818 177.584 0.041 0.000 1.198 95 A CA 2.507 54.606 52.037 0.104 0.000 0.647 95 A CB -0.801 17.967 19.000 -0.388 0.000 0.825 95 A HN 0.537 nan 8.150 nan 0.000 0.456 96 L N -1.584 119.616 121.223 -0.038 0.000 2.141 96 L HA -0.197 4.143 4.340 0.000 0.000 0.209 96 L C 2.791 179.625 176.870 -0.061 0.000 1.094 96 L CA 1.533 56.353 54.840 -0.033 0.000 0.763 96 L CB -0.457 41.590 42.059 -0.021 0.000 0.908 96 L HN 0.427 nan 8.230 nan 0.000 0.437 97 Q N 0.150 119.865 119.800 -0.141 0.000 2.119 97 Q HA -0.196 4.144 4.340 0.000 0.000 0.201 97 Q C 2.235 178.136 176.000 -0.163 0.000 0.972 97 Q CA 1.586 57.293 55.803 -0.160 0.000 0.847 97 Q CB -0.023 28.553 28.738 -0.269 0.000 0.903 97 Q HN 0.499 nan 8.270 nan 0.000 0.433 98 Q N -0.456 119.174 119.800 -0.284 0.000 2.046 98 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 98 Q C 2.174 178.147 176.000 -0.045 0.000 0.975 98 Q CA 1.395 57.102 55.803 -0.159 0.000 0.836 98 Q CB -0.158 28.440 28.738 -0.234 0.000 0.896 98 Q HN 0.424 nan 8.270 nan 0.000 0.428 99 I N 1.317 121.904 120.570 0.028 0.000 2.163 99 I HA -0.316 3.854 4.170 0.000 0.000 0.243 99 I C 2.649 178.737 176.117 -0.048 0.000 1.085 99 I CA 1.348 62.662 61.300 0.024 0.000 1.347 99 I CB -0.332 37.667 38.000 -0.002 0.000 1.044 99 I HN 0.186 nan 8.210 nan 0.000 0.408 100 K N 1.132 121.506 120.400 -0.043 0.000 2.103 100 K HA -0.226 4.094 4.320 0.000 0.000 0.207 100 K C 1.918 178.507 176.600 -0.018 0.000 1.048 100 K CA 1.664 57.931 56.287 -0.034 0.000 0.930 100 K CB -0.020 32.471 32.500 -0.014 0.000 0.716 100 K HN 0.370 nan 8.250 nan 0.000 0.444 101 E N -0.104 120.094 120.200 -0.003 0.000 2.106 101 E HA -0.119 4.231 4.350 0.000 0.000 0.192 101 E C 1.729 178.322 176.600 -0.012 0.000 0.984 101 E CA 0.570 56.976 56.400 0.010 0.000 0.806 101 E CB 0.123 29.849 29.700 0.043 0.000 0.750 101 E HN 0.148 nan 8.360 nan 0.000 0.458 102 R N -0.014 120.470 120.500 -0.025 0.000 2.339 102 R HA 0.000 4.340 4.340 0.000 0.000 0.199 102 R C 1.095 177.376 176.300 -0.033 0.000 1.018 102 R CA 0.695 56.779 56.100 -0.027 0.000 1.036 102 R CB -0.776 29.514 30.300 -0.017 0.000 0.899 102 R HN 0.311 nan 8.270 nan 0.000 0.473 103 G N 0.283 109.062 108.800 -0.035 0.000 2.258 103 G HA2 -0.335 3.625 3.960 0.000 0.000 0.274 103 G HA3 -0.335 3.625 3.960 0.000 0.000 0.274 103 G C 0.729 175.592 174.900 -0.062 0.000 1.021 103 G CA 0.572 45.649 45.100 -0.039 0.000 0.798 103 G HN 0.496 nan 8.290 nan 0.000 0.507 104 A N -0.999 121.764 122.820 -0.094 0.000 2.348 104 A HA 0.628 4.948 4.320 0.000 0.000 0.224 104 A C 2.165 179.627 177.584 -0.203 0.000 1.227 104 A CA 0.857 52.801 52.037 -0.154 0.000 0.885 104 A CB 0.010 18.888 19.000 -0.203 0.000 0.933 104 A HN 0.503 nan 8.150 nan 0.000 0.506 105 L N -0.112 121.023 121.223 -0.146 0.000 2.027 105 L HA -0.086 4.254 4.340 0.000 0.000 0.206 105 L C -0.589 176.221 176.870 -0.100 0.000 1.074 105 L CA 1.490 56.251 54.840 -0.132 0.000 0.745 105 L CB -1.260 40.752 42.059 -0.079 0.000 0.898 105 L HN 0.211 nan 8.230 nan 0.000 0.433 106 P HA -0.169 nan 4.420 nan 0.000 0.218 106 P C 1.734 178.997 177.300 -0.062 0.000 1.148 106 P CA 1.521 64.590 63.100 -0.052 0.000 0.822 106 P CB 0.027 31.704 31.700 -0.040 0.000 0.784 107 M N -1.840 117.706 119.600 -0.090 0.000 2.123 107 M HA -0.079 4.401 4.480 0.000 0.000 0.263 107 M C 2.144 178.373 176.300 -0.119 0.000 1.069 107 M CA 1.714 56.955 55.300 -0.097 0.000 1.133 107 M CB -0.814 31.717 32.600 -0.114 0.000 1.356 107 M HN -0.118 nan 8.290 nan 0.000 0.415 108 I N 0.481 120.935 120.570 -0.195 0.000 2.179 108 I HA -0.300 3.870 4.170 0.000 0.000 0.242 108 I C 1.925 178.027 176.117 -0.026 0.000 1.088 108 I CA 1.233 62.422 61.300 -0.185 0.000 1.357 108 I CB -0.615 37.196 38.000 -0.316 0.000 1.051 108 I HN 0.259 nan 8.210 nan 0.000 0.409 109 D N 0.989 121.367 120.400 -0.036 0.000 2.133 109 D HA -0.204 4.436 4.640 0.000 0.000 0.195 109 D C 1.969 178.280 176.300 0.018 0.000 0.997 109 D CA 1.282 55.284 54.000 0.003 0.000 0.840 109 D CB -0.219 40.573 40.800 -0.013 0.000 0.947 109 D HN 0.469 nan 8.370 nan 0.000 0.452 110 R N -0.506 119.994 120.500 -0.001 0.000 2.391 110 R HA 0.291 4.631 4.340 0.000 0.000 0.249 110 R C 1.234 177.544 176.300 0.017 0.000 0.957 110 R CA 0.654 56.758 56.100 0.007 0.000 1.093 110 R CB -0.106 30.190 30.300 -0.006 0.000 1.156 110 R HN 0.062 nan 8.270 nan 0.000 0.526 111 G N 1.109 109.929 108.800 0.034 0.000 2.189 111 G HA2 -0.267 3.693 3.960 0.000 0.000 0.267 111 G HA3 -0.267 3.693 3.960 0.000 0.000 0.267 111 G C -0.189 174.704 174.900 -0.011 0.000 0.975 111 G CA 0.448 45.578 45.100 0.049 0.000 0.644 111 G HN 0.508 nan 8.290 nan 0.000 0.537 112 D N 1.397 121.777 120.400 -0.033 0.000 2.745 112 D HA 0.183 4.823 4.640 0.000 0.000 0.229 112 D C 2.006 178.263 176.300 -0.071 0.000 1.088 112 D CA -0.294 53.681 54.000 -0.042 0.000 1.054 112 D CB -0.068 40.710 40.800 -0.036 0.000 1.132 112 D HN 0.249 nan 8.370 nan 0.000 0.464 113 I N 0.182 120.688 120.570 -0.107 0.000 2.493 113 I HA -0.192 3.978 4.170 0.000 0.000 0.254 113 I C 2.287 178.374 176.117 -0.050 0.000 1.160 113 I CA 0.818 62.025 61.300 -0.155 0.000 1.445 113 I CB -0.492 37.245 38.000 -0.438 0.000 1.086 113 I HN 0.143 nan 8.210 nan 0.000 0.433 114 R N 0.357 120.835 120.500 -0.037 0.000 2.062 114 R HA -0.125 4.215 4.340 0.000 0.000 0.229 114 R C 2.181 178.489 176.300 0.014 0.000 1.128 114 R CA 0.912 57.010 56.100 -0.004 0.000 0.960 114 R CB -0.364 29.934 30.300 -0.003 0.000 0.855 114 R HN 0.462 nan 8.270 nan 0.000 0.432 115 Q N 0.135 119.933 119.800 -0.005 0.000 2.135 115 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 115 Q C 2.005 178.003 176.000 -0.003 0.000 0.981 115 Q CA 1.671 57.470 55.803 -0.006 0.000 0.856 115 Q CB 0.013 28.738 28.738 -0.021 0.000 0.902 115 Q HN 0.339 nan 8.270 nan 0.000 0.425 116 A N 0.587 123.396 122.820 -0.018 0.000 1.872 116 A HA -0.139 4.181 4.320 0.000 0.000 0.214 116 A C 1.953 179.637 177.584 0.167 0.000 1.187 116 A CA 0.915 52.920 52.037 -0.054 0.000 0.614 116 A CB -0.593 18.242 19.000 -0.274 0.000 0.826 116 A HN 0.353 nan 8.150 nan 0.000 0.442 117 I N -0.085 120.653 120.570 0.280 0.000 2.208 117 I HA -0.266 3.904 4.170 0.000 0.000 0.245 117 I C 2.244 178.479 176.117 0.197 0.000 1.097 117 I CA 1.956 63.431 61.300 0.293 0.000 1.363 117 I CB -0.309 37.769 38.000 0.129 0.000 1.051 117 I HN 0.348 nan 8.210 nan 0.000 0.413 118 D N 0.442 120.911 120.400 0.115 0.000 2.183 118 D HA -0.181 4.460 4.640 0.000 0.000 0.203 118 D C 2.210 178.555 176.300 0.075 0.000 0.969 118 D CA 1.035 55.082 54.000 0.079 0.000 0.842 118 D CB 0.084 40.909 40.800 0.042 0.000 0.957 118 D HN -0.028 nan 8.370 nan 0.000 0.484 119 R N -0.812 119.732 120.500 0.073 0.000 2.093 119 R HA 0.123 4.463 4.340 0.000 0.000 0.224 119 R C 1.670 178.023 176.300 0.087 0.000 1.101 119 R CA 0.915 57.043 56.100 0.047 0.000 0.979 119 R CB -0.426 29.876 30.300 0.005 0.000 0.877 119 R HN 0.201 nan 8.270 nan 0.000 0.441 120 C N 0.430 119.843 119.300 0.187 0.000 2.754 120 C HA 0.191 4.651 4.460 0.000 0.000 0.276 120 C C 2.244 177.422 174.990 0.313 0.000 1.264 120 C CA 0.288 59.490 59.018 0.305 0.000 1.700 120 C CB -0.956 27.169 27.740 0.642 0.000 1.885 120 C HN 0.624 nan 8.230 nan 0.000 0.607 121 S N 3.089 118.920 115.700 0.218 0.000 2.400 121 S HA -0.207 4.263 4.470 0.000 0.000 0.232 121 S C 1.576 176.307 174.600 0.218 0.000 1.025 121 S CA 1.866 60.190 58.200 0.206 0.000 0.993 121 S CB -0.620 62.649 63.200 0.115 0.000 0.808 121 S HN 0.841 nan 8.310 nan 0.000 0.478 122 N N 1.355 120.138 118.700 0.138 0.000 2.515 122 N HA -0.004 4.736 4.740 0.000 0.000 0.185 122 N C 1.371 176.927 175.510 0.077 0.000 1.109 122 N CA 0.554 53.705 53.050 0.169 0.000 0.903 122 N CB -0.265 38.256 38.487 0.058 0.000 0.969 122 N HN 0.389 nan 8.380 nan 0.000 0.450 123 I N -0.424 120.082 120.570 -0.107 0.000 2.494 123 I HA 0.065 4.235 4.170 0.000 0.000 0.250 123 I C 0.668 176.320 176.117 -0.774 0.000 1.112 123 I CA 0.352 61.274 61.300 -0.629 0.000 1.438 123 I CB -0.588 36.748 38.000 -1.107 0.000 1.111 123 I HN 0.132 nan 8.210 nan 0.000 0.431 124 W N 0.383 121.745 121.300 0.103 0.000 2.656 124 W HA 0.483 5.143 4.660 0.000 0.000 0.327 124 W C 0.929 177.537 176.519 0.148 0.000 1.041 124 W CA -0.771 56.624 57.345 0.084 0.000 1.229 124 W CB 1.552 31.078 29.460 0.110 0.000 1.397 124 W HN -0.081 nan 8.180 nan 0.000 0.479 125 A N 1.850 124.813 122.820 0.238 0.000 2.015 125 A HA -0.161 4.159 4.320 0.000 0.000 0.219 125 A C 1.949 179.697 177.584 0.273 0.000 1.163 125 A CA 2.021 54.256 52.037 0.331 0.000 0.646 125 A CB -0.605 18.483 19.000 0.146 0.000 0.806 125 A HN 0.540 nan 8.150 nan 0.000 0.448 126 S N -0.587 115.269 115.700 0.261 0.000 2.603 126 S HA 0.215 4.685 4.470 0.000 0.000 0.229 126 S C 0.485 175.223 174.600 0.230 0.000 0.972 126 S CA -0.079 58.253 58.200 0.220 0.000 0.935 126 S CB -0.651 62.729 63.200 0.301 0.000 0.769 126 S HN 0.378 nan 8.310 nan 0.000 0.536 127 L N 2.741 124.109 121.223 0.243 0.000 2.325 127 L HA 0.464 4.804 4.340 0.000 0.000 0.279 127 L C -2.320 174.624 176.870 0.124 0.000 1.054 127 L CA -2.761 52.198 54.840 0.199 0.000 0.804 127 L CB 0.856 43.065 42.059 0.250 0.000 1.200 127 L HN -0.038 nan 8.230 nan 0.000 0.436 128 P HA 0.043 nan 4.420 nan 0.000 0.267 128 P C 0.665 177.984 177.300 0.032 0.000 1.205 128 P CA 0.638 63.754 63.100 0.028 0.000 0.765 128 P CB 1.252 32.965 31.700 0.022 0.000 0.828 129 G N 3.090 111.891 108.800 0.001 0.000 2.217 129 G HA2 -0.344 3.616 3.960 0.000 0.000 0.246 129 G HA3 -0.344 3.616 3.960 0.000 0.000 0.246 129 G C 1.153 176.029 174.900 -0.040 0.000 0.990 129 G CA 0.585 45.676 45.100 -0.015 0.000 0.627 129 G HN 0.662 nan 8.290 nan 0.000 0.522 130 A N 0.303 123.124 122.820 0.002 0.000 1.884 130 A HA 0.334 4.654 4.320 0.000 0.000 0.219 130 A C 3.109 180.481 177.584 -0.352 0.000 1.197 130 A CA 3.178 55.200 52.037 -0.026 0.000 0.637 130 A CB -0.990 18.161 19.000 0.253 0.000 0.827 130 A HN 2.632 nan 8.150 nan 0.000 0.450 131 G N -3.404 105.257 108.800 -0.231 0.000 2.149 131 G HA2 -0.273 3.687 3.960 0.000 0.000 0.235 131 G HA3 -0.273 3.687 3.960 0.000 0.000 0.235 131 G C 0.185 174.876 174.900 -0.348 0.000 1.018 131 G CA 0.500 45.440 45.100 -0.267 0.000 0.728 131 G HN 0.643 nan 8.290 nan 0.000 0.508 132 Y N 0.097 120.411 120.300 0.023 0.000 2.532 132 Y HA 0.370 4.920 4.550 0.000 0.000 0.283 132 Y C 2.217 178.136 175.900 0.031 0.000 1.181 132 Y CA 0.371 58.490 58.100 0.032 0.000 1.256 132 Y CB 0.563 39.051 38.460 0.046 0.000 1.112 132 Y HN 0.779 nan 8.280 nan 0.000 0.521 133 G N -0.215 108.641 108.800 0.094 0.000 2.205 133 G HA2 -0.313 3.647 3.960 0.000 0.000 0.269 133 G HA3 -0.313 3.647 3.960 0.000 0.000 0.269 133 G C 0.561 175.520 174.900 0.099 0.000 0.977 133 G CA 0.216 45.361 45.100 0.076 0.000 0.652 133 G HN 0.278 nan 8.290 nan 0.000 0.539 134 Q N -0.932 118.951 119.800 0.139 0.000 2.396 134 Q HA 0.456 4.796 4.340 0.000 0.000 0.221 134 Q C 0.422 176.488 176.000 0.109 0.000 1.025 134 Q CA -0.997 54.889 55.803 0.137 0.000 0.946 134 Q CB 0.256 29.090 28.738 0.161 0.000 1.224 134 Q HN 0.427 nan 8.270 nan 0.000 0.539 135 F N 1.558 121.487 119.950 -0.036 0.000 2.506 135 F HA 0.020 4.547 4.527 0.000 0.000 0.369 135 F C -0.079 175.633 175.800 -0.146 0.000 1.114 135 F CA 0.136 58.074 58.000 -0.103 0.000 1.121 135 F CB 0.272 39.174 39.000 -0.163 0.000 1.104 135 F HN 0.291 nan 8.300 nan 0.000 0.564 136 E N 6.086 125.911 120.200 -0.625 0.000 2.130 136 E HA 0.095 4.445 4.350 0.000 0.000 0.284 136 E C -0.312 175.817 176.600 -0.785 0.000 1.018 136 E CA -0.676 55.423 56.400 -0.501 0.000 0.817 136 E CB 0.438 30.019 29.700 -0.199 0.000 1.078 136 E HN 0.571 nan 8.360 nan 0.000 0.396 137 H N 2.838 121.604 119.070 -0.506 0.000 2.948 137 H HA -0.019 4.537 4.556 0.000 0.000 0.351 137 H C 0.479 175.731 175.328 -0.126 0.000 1.079 137 H CA 0.413 56.295 56.048 -0.277 0.000 1.407 137 H CB 0.565 30.375 29.762 0.081 0.000 1.373 137 H HN 0.477 nan 8.280 nan 0.000 0.605 138 K N 0.703 121.147 120.400 0.074 0.000 2.355 138 K HA 0.312 4.632 4.320 0.000 0.000 0.270 138 K C 0.890 177.546 176.600 0.093 0.000 1.003 138 K CA -0.039 56.280 56.287 0.053 0.000 0.957 138 K CB 0.710 33.249 32.500 0.064 0.000 0.939 138 K HN 0.531 nan 8.250 nan 0.000 0.482 139 A N 3.235 126.088 122.820 0.055 0.000 1.940 139 A HA -0.237 4.083 4.320 0.000 0.000 0.219 139 A C 1.392 179.002 177.584 0.042 0.000 1.176 139 A CA 2.120 54.187 52.037 0.050 0.000 0.631 139 A CB -0.782 18.236 19.000 0.030 0.000 0.814 139 A HN 0.976 nan 8.150 nan 0.000 0.446 140 D N 0.127 120.552 120.400 0.041 0.000 2.123 140 D HA -0.144 4.496 4.640 0.000 0.000 0.196 140 D C 2.284 178.596 176.300 0.020 0.000 0.992 140 D CA 1.854 55.871 54.000 0.028 0.000 0.833 140 D CB -0.149 40.669 40.800 0.030 0.000 0.954 140 D HN 0.613 nan 8.370 nan 0.000 0.455 141 S N -0.359 115.375 115.700 0.056 0.000 2.489 141 S HA 0.017 4.487 4.470 0.000 0.000 0.228 141 S C 1.841 176.386 174.600 -0.091 0.000 0.995 141 S CA 0.224 58.437 58.200 0.022 0.000 0.934 141 S CB -0.241 63.072 63.200 0.188 0.000 0.771 141 S HN 0.202 nan 8.310 nan 0.000 0.522 142 L N 0.462 121.693 121.223 0.014 0.000 2.102 142 L HA 0.074 4.414 4.340 0.000 0.000 0.202 142 L C 2.351 179.185 176.870 -0.059 0.000 1.076 142 L CA 0.505 55.337 54.840 -0.013 0.000 0.761 142 L CB -0.378 41.712 42.059 0.052 0.000 0.921 142 L HN 0.234 nan 8.230 nan 0.000 0.444 143 I N 0.600 121.155 120.570 -0.025 0.000 2.151 143 I HA -0.333 3.837 4.170 0.000 0.000 0.243 143 I C 2.842 178.986 176.117 0.045 0.000 1.080 143 I CA 1.786 63.099 61.300 0.021 0.000 1.339 143 I CB -1.619 36.387 38.000 0.011 0.000 1.039 143 I HN 0.213 nan 8.210 nan 0.000 0.409 144 A N 0.622 123.408 122.820 -0.056 0.000 1.859 144 A HA -0.285 4.035 4.320 0.000 0.000 0.217 144 A C 2.399 179.858 177.584 -0.208 0.000 1.198 144 A CA 2.355 54.320 52.037 -0.120 0.000 0.629 144 A CB -0.669 18.236 19.000 -0.158 0.000 0.830 144 A HN 0.262 nan 8.150 nan 0.000 0.446 145 K N -1.146 119.022 120.400 -0.387 0.000 2.057 145 K HA -0.097 4.223 4.320 0.000 0.000 0.207 145 K C 1.602 178.051 176.600 -0.251 0.000 1.049 145 K CA 1.500 57.480 56.287 -0.513 0.000 0.931 145 K CB -0.587 31.316 32.500 -0.995 0.000 0.714 145 K HN 0.470 nan 8.250 nan 0.000 0.440 146 F N 1.658 121.450 119.950 -0.264 0.000 2.065 146 F HA -0.259 4.268 4.527 0.000 0.000 0.298 146 F C 1.580 177.305 175.800 -0.124 0.000 1.112 146 F CA 1.828 59.723 58.000 -0.175 0.000 1.212 146 F CB -0.175 38.740 39.000 -0.141 0.000 0.975 146 F HN -0.080 nan 8.300 nan 0.000 0.476 147 K N 0.190 120.533 120.400 -0.094 0.000 2.113 147 K HA -0.240 4.080 4.320 0.000 0.000 0.208 147 K C 1.786 178.243 176.600 -0.238 0.000 1.047 147 K CA 1.938 58.119 56.287 -0.176 0.000 0.928 147 K CB -0.528 31.953 32.500 -0.032 0.000 0.716 147 K HN 0.636 nan 8.250 nan 0.000 0.446 148 E N 0.098 120.167 120.200 -0.218 0.000 2.502 148 E HA 0.029 4.379 4.350 0.000 0.000 0.194 148 E C 1.337 177.812 176.600 -0.210 0.000 1.062 148 E CA 0.459 56.740 56.400 -0.198 0.000 0.867 148 E CB 0.203 29.790 29.700 -0.190 0.000 0.888 148 E HN 0.194 nan 8.360 nan 0.000 0.510 149 A N 1.081 123.738 122.820 -0.272 0.000 2.238 149 A HA 0.431 4.751 4.320 0.000 0.000 0.210 149 A C 1.851 179.277 177.584 -0.264 0.000 1.179 149 A CA 0.541 52.433 52.037 -0.241 0.000 0.827 149 A CB -0.069 18.784 19.000 -0.244 0.000 0.856 149 A HN 0.491 nan 8.150 nan 0.000 0.488 150 G N -1.949 106.661 108.800 -0.316 0.000 2.211 150 G HA2 -0.002 3.958 3.960 0.000 0.000 0.201 150 G HA3 -0.002 3.958 3.960 0.000 0.000 0.201 150 G C 0.773 175.450 174.900 -0.371 0.000 0.997 150 G CA 0.078 45.018 45.100 -0.267 0.000 0.652 150 G HN 1.315 nan 8.290 nan 0.000 0.500 151 G N -0.373 107.978 108.800 -0.748 0.000 2.636 151 G HA2 0.504 4.464 3.960 0.000 0.000 0.246 151 G HA3 0.504 4.464 3.960 0.000 0.000 0.246 151 G C -0.159 174.472 174.900 -0.448 0.000 1.216 151 G CA 1.018 45.474 45.100 -1.073 0.000 0.854 151 G HN 0.559 nan 8.290 nan 0.000 0.572 152 T N -0.146 114.442 114.554 0.057 0.000 2.863 152 T HA 0.532 4.882 4.350 0.000 0.000 0.285 152 T C 0.056 174.982 174.700 0.378 0.000 1.009 152 T CA -0.322 61.887 62.100 0.182 0.000 0.989 152 T CB 1.826 70.746 68.868 0.087 0.000 1.004 152 T HN 0.331 nan 8.240 nan 0.000 0.455 153 V N 2.904 122.966 119.914 0.246 0.000 3.284 153 V HA 0.732 4.852 4.120 0.000 0.000 0.309 153 V C 0.649 176.792 176.094 0.082 0.000 1.190 153 V CA -0.992 61.406 62.300 0.163 0.000 1.038 153 V CB 1.510 33.413 31.823 0.134 0.000 1.198 153 V HN 1.030 nan 8.190 nan 0.000 0.465 154 R N 0.000 120.527 120.500 0.045 0.000 2.786 154 R HA 0.000 4.340 4.340 0.000 0.000 0.208 154 R CA 0.000 56.116 56.100 0.027 0.000 0.921 154 R CB 0.000 30.316 30.300 0.027 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535