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 1od3_1_A DATA FIRST_RESID 19 DATA SEQUENCE VGGTRSAFSN IQAEDYDSSY GPNLQIFSLP GGGSAIGYIE NGYSTTYKNI DATA SEQUENCE DFGDGATSVT ARVATQNATT IQVRLGSPSG TLLGTIYVGS TGSFDTYRDV DATA SEQUENCE SATISNTAGV KDIVLVFSGP VNVDWFVFSK SG 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 19 V HA 0.000 nan 4.120 nan 0.000 0.244 19 V C 0.000 176.092 176.094 -0.004 0.000 1.182 19 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 19 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 20 G N 3.193 111.990 108.800 -0.004 0.000 2.225 20 G HA2 -0.040 3.916 3.960 -0.007 0.000 0.264 20 G HA3 -0.040 3.916 3.960 -0.007 0.000 0.264 20 G C 0.548 175.450 174.900 0.003 0.000 1.060 20 G CA 0.593 45.693 45.100 -0.001 0.000 0.833 20 G HN 1.792 nan 8.290 nan 0.000 0.498 21 G N -0.821 107.980 108.800 0.001 0.000 2.684 21 G HA2 0.527 4.484 3.960 -0.007 0.000 0.255 21 G HA3 0.527 4.484 3.960 -0.007 0.000 0.255 21 G C 0.609 175.513 174.900 0.007 0.000 1.219 21 G CA 0.424 45.526 45.100 0.004 0.000 0.901 21 G HN 0.798 nan 8.290 nan 0.000 0.548 22 T N 1.138 115.699 114.554 0.012 0.000 2.866 22 T HA 0.086 4.432 4.350 -0.007 0.000 0.293 22 T C 0.808 175.510 174.700 0.004 0.000 1.005 22 T CA 0.511 62.621 62.100 0.016 0.000 1.162 22 T CB 0.117 68.997 68.868 0.021 0.000 0.968 22 T HN 0.390 nan 8.240 nan 0.000 0.530 23 R N 2.163 122.663 120.500 -0.001 0.000 2.438 23 R HA 0.322 4.658 4.340 -0.007 0.000 0.287 23 R C 0.696 176.960 176.300 -0.060 0.000 1.077 23 R CA -0.366 55.717 56.100 -0.028 0.000 1.034 23 R CB 0.667 30.952 30.300 -0.026 0.000 0.993 23 R HN 0.567 nan 8.270 nan 0.000 0.459 24 S N 1.484 117.145 115.700 -0.065 0.000 2.565 24 S HA 0.176 4.642 4.470 -0.007 0.000 0.276 24 S C 1.260 175.732 174.600 -0.214 0.000 1.326 24 S CA -0.205 57.951 58.200 -0.072 0.000 1.045 24 S CB 1.236 64.448 63.200 0.021 0.000 0.918 24 S HN 0.707 nan 8.310 nan 0.000 0.505 25 A N 4.215 126.763 122.820 -0.454 0.000 2.067 25 A HA 0.112 4.428 4.320 -0.007 0.000 0.219 25 A C 1.134 178.394 177.584 -0.541 0.000 1.158 25 A CA 1.028 52.600 52.037 -0.776 0.000 0.661 25 A CB -0.544 17.387 19.000 -1.782 0.000 0.801 25 A HN 0.840 nan 8.150 nan 0.000 0.452 26 F N -0.204 119.672 119.950 -0.123 0.000 2.727 26 F HA 0.242 4.766 4.527 -0.006 0.000 0.302 26 F C 0.826 176.564 175.800 -0.104 0.000 1.097 26 F CA 0.123 58.083 58.000 -0.066 0.000 1.330 26 F CB 0.241 39.212 39.000 -0.049 0.000 1.084 26 F HN -0.073 nan 8.300 nan 0.000 0.578 27 S N -0.447 115.233 115.700 -0.034 0.000 2.568 27 S HA 0.278 4.744 4.470 -0.007 0.000 0.302 27 S C -0.285 174.172 174.600 -0.237 0.000 1.082 27 S CA -0.930 57.195 58.200 -0.125 0.000 1.009 27 S CB 1.020 64.159 63.200 -0.102 0.000 1.069 27 S HN 0.123 nan 8.310 nan 0.000 0.500 28 N N 1.011 119.502 118.700 -0.347 0.000 2.356 28 N HA 0.074 4.810 4.740 -0.007 0.000 0.252 28 N C -0.848 174.456 175.510 -0.344 0.000 1.241 28 N CA 0.384 53.163 53.050 -0.451 0.000 0.861 28 N CB 0.202 38.221 38.487 -0.779 0.000 1.075 28 N HN 0.426 nan 8.380 nan 0.000 0.461 29 I N 2.575 122.890 120.570 -0.425 0.000 2.330 29 I HA 0.077 4.243 4.170 -0.007 0.000 0.289 29 I C -0.028 175.935 176.117 -0.257 0.000 1.001 29 I CA -0.782 60.242 61.300 -0.461 0.000 1.193 29 I CB 1.184 38.630 38.000 -0.923 0.000 1.345 29 I HN 0.293 nan 8.210 nan 0.000 0.461 30 Q N 4.363 124.142 119.800 -0.036 0.000 2.311 30 Q HA 0.162 4.498 4.340 -0.007 0.000 0.272 30 Q C 0.999 177.161 176.000 0.271 0.000 1.012 30 Q CA -0.038 55.844 55.803 0.132 0.000 0.891 30 Q CB 1.390 30.185 28.738 0.096 0.000 1.201 30 Q HN 0.849 nan 8.270 nan 0.000 0.391 31 A N 3.719 126.754 122.820 0.358 0.000 2.015 31 A HA -0.172 4.144 4.320 -0.007 0.000 0.219 31 A C 1.525 179.473 177.584 0.606 0.000 1.163 31 A CA 1.373 53.737 52.037 0.544 0.000 0.646 31 A CB -0.110 19.142 19.000 0.421 0.000 0.806 31 A HN 0.745 nan 8.150 nan 0.000 0.448 32 E N 0.201 120.614 120.200 0.355 0.000 2.478 32 E HA -0.142 4.204 4.350 -0.007 0.000 0.198 32 E C -0.051 176.587 176.600 0.063 0.000 1.046 32 E CA 1.009 57.555 56.400 0.244 0.000 0.870 32 E CB -0.424 29.323 29.700 0.079 0.000 0.818 32 E HN 0.445 nan 8.360 nan 0.000 0.527 33 D N 0.881 121.406 120.400 0.208 0.000 2.881 33 D HA 0.025 4.661 4.640 -0.007 0.000 0.240 33 D C -0.497 175.894 176.300 0.151 0.000 1.249 33 D CA -0.524 53.535 54.000 0.098 0.000 0.839 33 D CB -0.781 40.106 40.800 0.145 0.000 1.042 33 D HN 0.180 nan 8.370 nan 0.000 0.475 34 Y N -1.613 118.715 120.300 0.047 0.000 2.300 34 Y HA 0.386 4.936 4.550 0.001 0.000 0.328 34 Y C 1.021 176.828 175.900 -0.155 0.000 1.270 34 Y CA -0.625 57.271 58.100 -0.340 0.000 1.352 34 Y CB 0.724 38.886 38.460 -0.497 0.000 1.286 34 Y HN -0.193 nan 8.280 nan 0.000 0.536 35 D N 0.377 120.778 120.400 0.001 0.000 2.338 35 D HA 0.040 4.676 4.640 -0.007 0.000 0.208 35 D C 0.019 176.373 176.300 0.090 0.000 0.997 35 D CA 1.103 55.119 54.000 0.026 0.000 0.880 35 D CB 0.375 41.192 40.800 0.028 0.000 0.980 35 D HN 0.597 nan 8.370 nan 0.000 0.509 36 S N -0.968 114.812 115.700 0.133 0.000 2.625 36 S HA 0.595 5.061 4.470 -0.007 0.000 0.271 36 S C -0.825 173.797 174.600 0.036 0.000 1.161 36 S CA -0.705 57.560 58.200 0.109 0.000 0.820 36 S CB 3.101 66.332 63.200 0.051 0.000 1.137 36 S HN -0.011 nan 8.310 nan 0.000 0.470 37 S N -0.170 115.517 115.700 -0.022 0.000 2.567 37 S HA 0.605 5.071 4.470 -0.007 0.000 0.270 37 S C -2.450 172.114 174.600 -0.060 0.000 1.152 37 S CA -0.674 57.437 58.200 -0.149 0.000 0.835 37 S CB 1.324 64.257 63.200 -0.445 0.000 1.115 37 S HN 1.291 nan 8.310 nan 0.000 0.459 38 Y N 1.523 121.725 120.300 -0.165 0.000 2.328 38 Y HA 0.655 5.201 4.550 -0.006 0.000 0.333 38 Y C 0.038 175.672 175.900 -0.443 0.000 0.958 38 Y CA 0.274 58.251 58.100 -0.205 0.000 1.167 38 Y CB 1.464 39.857 38.460 -0.112 0.000 1.151 38 Y HN 1.080 nan 8.280 nan 0.000 0.470 39 G N 6.807 114.771 108.800 -1.393 0.000 3.163 39 G HA2 0.130 4.086 3.960 -0.007 0.000 0.266 39 G HA3 0.130 4.086 3.960 -0.007 0.000 0.266 39 G C -2.807 171.444 174.900 -1.082 0.000 3.692 39 G CA -0.800 43.153 45.100 -1.911 0.000 0.490 39 G HN 0.433 nan 8.290 nan 0.000 0.318 40 P HA -0.054 nan 4.420 nan 0.000 0.220 40 P C 1.299 178.513 177.300 -0.143 0.000 1.148 40 P CA 0.984 63.874 63.100 -0.350 0.000 0.803 40 P CB 0.369 31.945 31.700 -0.205 0.000 0.782 41 N N -1.460 117.242 118.700 0.004 0.000 2.205 41 N HA 0.080 4.816 4.740 -0.007 0.000 0.201 41 N C 0.440 176.041 175.510 0.151 0.000 1.128 41 N CA -0.164 52.944 53.050 0.097 0.000 0.867 41 N CB 0.063 38.648 38.487 0.163 0.000 0.996 41 N HN 0.198 nan 8.380 nan 0.000 0.503 42 L N 1.593 122.898 121.223 0.136 0.000 2.499 42 L HA 0.023 4.359 4.340 -0.007 0.000 0.273 42 L C -0.204 176.744 176.870 0.131 0.000 1.195 42 L CA 0.385 55.324 54.840 0.164 0.000 0.882 42 L CB 0.443 42.511 42.059 0.015 0.000 1.133 42 L HN 0.018 nan 8.230 nan 0.000 0.483 43 Q N 4.876 124.815 119.800 0.232 0.000 2.413 43 Q HA 0.520 4.856 4.340 -0.007 0.000 0.276 43 Q C -1.168 175.014 176.000 0.303 0.000 1.099 43 Q CA -0.885 55.063 55.803 0.241 0.000 0.814 43 Q CB 2.925 31.796 28.738 0.221 0.000 1.379 43 Q HN 0.610 nan 8.270 nan 0.000 0.436 44 I N 2.723 123.424 120.570 0.219 0.000 2.385 44 I HA 0.443 4.609 4.170 -0.007 0.000 0.294 44 I C -0.636 175.579 176.117 0.162 0.000 0.988 44 I CA -0.500 60.862 61.300 0.105 0.000 1.265 44 I CB 0.455 38.499 38.000 0.073 0.000 1.388 44 I HN 0.480 nan 8.210 nan 0.000 0.480 45 F N 2.774 122.787 119.950 0.105 0.000 2.645 45 F HA 0.617 5.141 4.527 -0.006 0.000 0.310 45 F C -0.234 175.608 175.800 0.070 0.000 1.102 45 F CA -1.189 56.864 58.000 0.087 0.000 0.952 45 F CB 1.031 40.103 39.000 0.119 0.000 1.326 45 F HN 0.368 nan 8.300 nan 0.000 0.456 46 S N 2.274 118.118 115.700 0.240 0.000 2.565 46 S HA 0.623 5.089 4.470 -0.007 0.000 0.276 46 S C -0.662 174.064 174.600 0.211 0.000 1.326 46 S CA -0.605 57.677 58.200 0.136 0.000 1.045 46 S CB 0.495 63.758 63.200 0.106 0.000 0.918 46 S HN 0.728 nan 8.310 nan 0.000 0.505 47 L N 3.916 125.195 121.223 0.093 0.000 2.343 47 L HA 0.390 4.726 4.340 -0.007 0.000 0.275 47 L C -1.347 175.569 176.870 0.076 0.000 1.056 47 L CA -2.355 52.542 54.840 0.095 0.000 0.804 47 L CB 1.240 43.272 42.059 -0.045 0.000 1.203 47 L HN 0.521 nan 8.230 nan 0.000 0.440 48 P HA -0.106 nan 4.420 nan 0.000 0.216 48 P C 1.197 178.524 177.300 0.045 0.000 1.150 48 P CA 0.921 64.061 63.100 0.067 0.000 0.837 48 P CB 0.218 31.964 31.700 0.075 0.000 0.786 49 G N -1.660 107.161 108.800 0.035 0.000 2.985 49 G HA2 0.415 4.371 3.960 -0.007 0.000 0.209 49 G HA3 0.415 4.371 3.960 -0.007 0.000 0.209 49 G C 0.469 175.378 174.900 0.016 0.000 1.165 49 G CA 0.389 45.505 45.100 0.026 0.000 0.776 49 G HN 0.614 nan 8.290 nan 0.000 0.541 50 G N -2.042 106.765 108.800 0.011 0.000 2.525 50 G HA2 0.511 4.467 3.960 -0.007 0.000 0.685 50 G HA3 0.511 4.467 3.960 -0.007 0.000 0.685 50 G C 0.391 175.287 174.900 -0.007 0.000 1.285 50 G CA -0.027 45.077 45.100 0.006 0.000 0.849 50 G HN 1.965 nan 8.290 nan 0.000 0.653 51 G N -0.232 108.565 108.800 -0.006 0.000 2.698 51 G HA2 0.393 4.349 3.960 -0.007 0.000 0.233 51 G HA3 0.393 4.349 3.960 -0.007 0.000 0.233 51 G C 0.188 175.064 174.900 -0.040 0.000 1.352 51 G CA 0.636 45.727 45.100 -0.014 0.000 0.879 51 G HN 2.222 nan 8.290 nan 0.000 0.567 52 S N -1.135 114.524 115.700 -0.068 0.000 2.627 52 S HA 0.954 5.420 4.470 -0.007 0.000 0.283 52 S C 0.196 174.663 174.600 -0.221 0.000 1.127 52 S CA 0.323 58.438 58.200 -0.142 0.000 0.863 52 S CB 1.871 65.011 63.200 -0.099 0.000 1.121 52 S HN 2.178 nan 8.310 nan 0.000 0.479 53 A N 1.058 123.602 122.820 -0.461 0.000 2.527 53 A HA 0.883 5.199 4.320 -0.007 0.000 0.293 53 A C -0.786 176.492 177.584 -0.510 0.000 1.117 53 A CA -0.924 50.850 52.037 -0.439 0.000 0.723 53 A CB 0.752 19.510 19.000 -0.403 0.000 1.313 53 A HN 0.915 nan 8.150 nan 0.000 0.411 54 I N -1.075 119.401 120.570 -0.156 0.000 2.488 54 I HA 0.909 5.075 4.170 -0.007 0.000 0.299 54 I C 0.266 176.430 176.117 0.078 0.000 0.984 54 I CA -0.252 61.041 61.300 -0.012 0.000 1.250 54 I CB 1.681 39.742 38.000 0.102 0.000 1.389 54 I HN 0.876 nan 8.210 nan 0.000 0.488 55 G N 2.560 111.514 108.800 0.258 0.000 2.570 55 G HA2 0.406 4.362 3.960 -0.007 0.000 0.310 55 G HA3 0.406 4.362 3.960 -0.007 0.000 0.310 55 G C -1.111 173.908 174.900 0.197 0.000 1.266 55 G CA -0.765 44.462 45.100 0.212 0.000 0.825 55 G HN 0.717 nan 8.290 nan 0.000 0.483 56 Y N -1.243 119.018 120.300 -0.063 0.000 3.389 56 Y HA -0.183 4.363 4.550 -0.007 0.000 0.213 56 Y C 0.862 176.704 175.900 -0.095 0.000 1.272 56 Y CA 0.381 58.414 58.100 -0.111 0.000 1.444 56 Y CB -1.896 36.532 38.460 -0.054 0.000 1.445 56 Y HN 0.419 nan 8.280 nan 0.000 0.583 57 I N 0.805 121.285 120.570 -0.150 0.000 2.532 57 I HA 0.257 4.424 4.170 -0.007 0.000 0.292 57 I C 0.529 176.343 176.117 -0.505 0.000 1.014 57 I CA -0.149 60.969 61.300 -0.304 0.000 1.340 57 I CB 1.256 39.018 38.000 -0.396 0.000 1.422 57 I HN 0.190 nan 8.210 nan 0.000 0.528 58 E N 3.492 123.091 120.200 -1.000 0.000 2.410 58 E HA 0.229 4.575 4.350 -0.007 0.000 0.269 58 E C -0.807 175.562 176.600 -0.386 0.000 0.937 58 E CA -1.034 54.947 56.400 -0.699 0.000 0.793 58 E CB 1.331 30.558 29.700 -0.789 0.000 1.314 58 E HN 0.478 nan 8.360 nan 0.000 0.447 59 N N 0.597 119.216 118.700 -0.134 0.000 2.357 59 N HA -0.100 4.636 4.740 -0.007 0.000 0.257 59 N C 0.593 176.177 175.510 0.124 0.000 1.250 59 N CA 1.816 54.878 53.050 0.021 0.000 0.862 59 N CB 0.515 39.016 38.487 0.023 0.000 1.066 59 N HN 0.802 nan 8.380 nan 0.000 0.468 60 G N 2.433 111.354 108.800 0.202 0.000 2.195 60 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.246 60 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.246 60 G C -0.167 175.032 174.900 0.499 0.000 0.984 60 G CA 0.025 45.286 45.100 0.268 0.000 0.633 60 G HN 0.610 nan 8.290 nan 0.000 0.525 61 Y N 1.868 122.358 120.300 0.317 0.000 2.426 61 Y HA 0.513 5.061 4.550 -0.004 0.000 0.344 61 Y C 1.117 177.249 175.900 0.387 0.000 1.256 61 Y CA -0.656 57.665 58.100 0.367 0.000 1.451 61 Y CB 1.228 39.827 38.460 0.231 0.000 1.342 61 Y HN 0.712 nan 8.280 nan 0.000 0.600 62 S N -0.585 115.368 115.700 0.422 0.000 2.570 62 S HA 0.790 5.256 4.470 -0.007 0.000 0.270 62 S C -0.952 173.732 174.600 0.139 0.000 1.149 62 S CA -0.901 57.441 58.200 0.237 0.000 0.837 62 S CB 1.893 65.152 63.200 0.098 0.000 1.124 62 S HN 0.689 nan 8.310 nan 0.000 0.465 63 T N -0.749 113.869 114.554 0.107 0.000 2.893 63 T HA 0.758 5.104 4.350 -0.007 0.000 0.293 63 T C -0.763 173.890 174.700 -0.079 0.000 1.027 63 T CA -0.642 61.403 62.100 -0.091 0.000 0.988 63 T CB 1.592 70.420 68.868 -0.067 0.000 1.043 63 T HN 0.658 nan 8.240 nan 0.000 0.461 64 T N 2.635 117.052 114.554 -0.228 0.000 2.807 64 T HA 0.549 4.896 4.350 -0.007 0.000 0.279 64 T C -1.472 173.044 174.700 -0.306 0.000 0.993 64 T CA -0.489 61.548 62.100 -0.105 0.000 0.970 64 T CB 0.503 69.368 68.868 -0.006 0.000 0.950 64 T HN 0.598 nan 8.240 nan 0.000 0.441 65 Y N 2.124 122.563 120.300 0.232 0.000 2.376 65 Y HA 0.396 4.943 4.550 -0.005 0.000 0.326 65 Y C 0.680 176.689 175.900 0.182 0.000 0.970 65 Y CA -1.090 57.160 58.100 0.249 0.000 1.248 65 Y CB 0.964 39.643 38.460 0.365 0.000 1.117 65 Y HN 0.292 nan 8.280 nan 0.000 0.476 66 K N 2.694 123.217 120.400 0.205 0.000 2.185 66 K HA 0.163 4.479 4.320 -0.007 0.000 0.271 66 K C -0.049 176.637 176.600 0.145 0.000 1.013 66 K CA -0.447 55.929 56.287 0.149 0.000 0.943 66 K CB 0.449 33.005 32.500 0.094 0.000 0.998 66 K HN 0.708 nan 8.250 nan 0.000 0.468 67 N N 1.260 120.033 118.700 0.123 0.000 2.727 67 N HA -0.173 4.563 4.740 -0.007 0.000 0.251 67 N C -0.885 174.681 175.510 0.094 0.000 1.040 67 N CA 0.690 53.799 53.050 0.097 0.000 0.712 67 N CB -0.908 37.620 38.487 0.070 0.000 0.912 67 N HN 0.416 nan 8.380 nan 0.000 0.545 68 I N 0.474 121.118 120.570 0.123 0.000 2.342 68 I HA 0.128 4.294 4.170 -0.007 0.000 0.291 68 I C 0.827 176.960 176.117 0.026 0.000 1.010 68 I CA -0.396 60.928 61.300 0.039 0.000 1.308 68 I CB 1.134 39.157 38.000 0.039 0.000 1.400 68 I HN 0.019 nan 8.210 nan 0.000 0.488 69 D N 5.867 126.226 120.400 -0.069 0.000 2.380 69 D HA 0.183 4.819 4.640 -0.007 0.000 0.230 69 D C 0.450 176.695 176.300 -0.092 0.000 1.154 69 D CA -0.226 53.778 54.000 0.007 0.000 0.859 69 D CB 0.397 41.216 40.800 0.032 0.000 1.045 69 D HN 0.249 nan 8.370 nan 0.000 0.495 70 F N 2.227 122.145 119.950 -0.053 0.000 2.797 70 F HA 0.218 4.741 4.527 -0.007 0.000 0.302 70 F C 2.100 178.016 175.800 0.193 0.000 1.130 70 F CA 0.524 58.484 58.000 -0.066 0.000 1.387 70 F CB -0.129 38.774 39.000 -0.162 0.000 1.107 70 F HN 0.606 nan 8.300 nan 0.000 0.577 71 G N 1.508 110.486 108.800 0.298 0.000 2.583 71 G HA2 -0.426 3.531 3.960 -0.007 0.000 0.292 71 G HA3 -0.426 3.531 3.960 -0.007 0.000 0.292 71 G C 0.662 175.679 174.900 0.195 0.000 1.203 71 G CA 0.611 45.849 45.100 0.229 0.000 0.987 71 G HN 0.386 nan 8.290 nan 0.000 0.554 72 D N 1.652 122.154 120.400 0.169 0.000 2.342 72 D HA 0.481 5.117 4.640 -0.007 0.000 0.221 72 D C 0.983 177.373 176.300 0.150 0.000 1.101 72 D CA 1.284 55.356 54.000 0.119 0.000 0.837 72 D CB -0.031 40.810 40.800 0.068 0.000 0.938 72 D HN 2.118 nan 8.370 nan 0.000 0.508 73 G N -1.068 107.887 108.800 0.259 0.000 2.326 73 G HA2 0.478 4.434 3.960 -0.007 0.000 0.478 73 G HA3 0.478 4.434 3.960 -0.007 0.000 0.478 73 G C -1.570 173.563 174.900 0.388 0.000 1.551 73 G CA -0.476 44.773 45.100 0.249 0.000 0.946 73 G HN 0.581 nan 8.290 nan 0.000 0.671 74 A N 0.304 123.323 122.820 0.331 0.000 2.435 74 A HA 0.981 5.297 4.320 -0.007 0.000 0.304 74 A C 0.643 178.362 177.584 0.224 0.000 1.064 74 A CA 0.355 52.597 52.037 0.342 0.000 0.727 74 A CB 1.862 21.054 19.000 0.320 0.000 1.284 74 A HN 2.218 nan 8.150 nan 0.000 0.415 75 T N -2.432 112.257 114.554 0.225 0.000 3.209 75 T HA 0.501 4.847 4.350 -0.007 0.000 0.295 75 T C 0.149 174.959 174.700 0.183 0.000 0.977 75 T CA 0.406 62.606 62.100 0.166 0.000 0.922 75 T CB -0.236 68.705 68.868 0.121 0.000 1.152 75 T HN 1.052 nan 8.240 nan 0.000 0.527 76 S N 0.099 115.947 115.700 0.246 0.000 2.556 76 S HA 0.747 5.213 4.470 -0.007 0.000 0.271 76 S C -1.691 173.063 174.600 0.256 0.000 1.135 76 S CA -0.514 57.812 58.200 0.210 0.000 0.858 76 S CB 2.148 65.442 63.200 0.157 0.000 1.114 76 S HN 0.417 nan 8.310 nan 0.000 0.468 77 V N 2.927 122.924 119.914 0.138 0.000 2.823 77 V HA 0.849 4.965 4.120 -0.007 0.000 0.312 77 V C -0.951 175.126 176.094 -0.029 0.000 1.072 77 V CA -0.038 62.223 62.300 -0.064 0.000 0.937 77 V CB 2.282 34.024 31.823 -0.136 0.000 1.013 77 V HN 0.990 nan 8.190 nan 0.000 0.430 78 T N 5.254 119.782 114.554 -0.043 0.000 2.848 78 T HA 0.829 5.176 4.350 -0.007 0.000 0.285 78 T C -0.613 174.126 174.700 0.065 0.000 0.995 78 T CA -0.061 62.066 62.100 0.046 0.000 0.970 78 T CB 1.521 70.469 68.868 0.133 0.000 0.976 78 T HN 1.157 nan 8.240 nan 0.000 0.441 79 A N 2.717 125.528 122.820 -0.014 0.000 2.386 79 A HA 0.805 5.122 4.320 -0.007 0.000 0.311 79 A C -0.387 177.019 177.584 -0.297 0.000 1.068 79 A CA -0.903 51.084 52.037 -0.084 0.000 0.743 79 A CB 1.235 20.209 19.000 -0.044 0.000 1.258 79 A HN 0.783 nan 8.150 nan 0.000 0.429 80 R N 1.507 121.620 120.500 -0.644 0.000 2.198 80 R HA 0.561 4.898 4.340 -0.007 0.000 0.339 80 R C -0.827 175.342 176.300 -0.220 0.000 1.020 80 R CA -0.138 55.550 56.100 -0.687 0.000 0.864 80 R CB 0.448 29.835 30.300 -1.521 0.000 1.105 80 R HN 0.860 nan 8.270 nan 0.000 0.463 81 V N 0.381 120.261 119.914 -0.057 0.000 3.130 81 V HA 0.983 5.099 4.120 -0.007 0.000 0.310 81 V C -1.130 174.809 176.094 -0.259 0.000 1.158 81 V CA -1.013 61.265 62.300 -0.038 0.000 1.029 81 V CB 1.936 33.711 31.823 -0.080 0.000 1.057 81 V HN 0.792 nan 8.190 nan 0.000 0.436 82 A N 0.913 123.473 122.820 -0.435 0.000 2.455 82 A HA 0.965 5.281 4.320 -0.007 0.000 0.300 82 A C -0.467 176.889 177.584 -0.379 0.000 1.040 82 A CA -0.077 51.607 52.037 -0.588 0.000 0.697 82 A CB 1.959 20.307 19.000 -1.087 0.000 1.265 82 A HN 1.759 nan 8.150 nan 0.000 0.407 83 T N 0.057 114.308 114.554 -0.506 0.000 2.786 83 T HA 0.385 4.731 4.350 -0.007 0.000 0.316 83 T C -0.372 173.844 174.700 -0.806 0.000 1.503 83 T CA -0.197 61.454 62.100 -0.748 0.000 1.019 83 T CB 1.460 70.097 68.868 -0.385 0.000 1.415 83 T HN 0.608 nan 8.240 nan 0.000 0.496 84 Q N 0.555 119.778 119.800 -0.961 0.000 2.319 84 Q HA 0.337 4.673 4.340 -0.007 0.000 0.209 84 Q C -0.535 175.278 176.000 -0.312 0.000 0.884 84 Q CA 0.159 55.626 55.803 -0.559 0.000 0.938 84 Q CB 0.452 28.877 28.738 -0.521 0.000 1.098 84 Q HN 0.477 nan 8.270 nan 0.000 0.517 85 N N -0.384 118.154 118.700 -0.272 0.000 2.308 85 N HA 0.421 5.157 4.740 -0.007 0.000 0.283 85 N C -1.557 173.857 175.510 -0.160 0.000 1.105 85 N CA -0.471 52.484 53.050 -0.159 0.000 0.840 85 N CB 1.589 40.017 38.487 -0.097 0.000 1.633 85 N HN 0.079 nan 8.380 nan 0.000 0.476 86 A N 0.931 123.673 122.820 -0.131 0.000 2.565 86 A HA 0.430 4.746 4.320 -0.007 0.000 0.237 86 A C 0.433 177.925 177.584 -0.153 0.000 1.053 86 A CA 0.770 52.697 52.037 -0.183 0.000 0.755 86 A CB -0.001 18.971 19.000 -0.046 0.000 0.980 86 A HN 0.545 nan 8.150 nan 0.000 0.506 87 T N -0.112 114.299 114.554 -0.238 0.000 2.731 87 T HA 0.746 5.092 4.350 -0.007 0.000 0.300 87 T C -0.499 174.117 174.700 -0.141 0.000 1.283 87 T CA 0.196 62.222 62.100 -0.122 0.000 1.005 87 T CB 1.462 70.290 68.868 -0.067 0.000 1.420 87 T HN 1.539 nan 8.240 nan 0.000 0.503 88 T N 0.050 114.586 114.554 -0.030 0.000 2.906 88 T HA 0.783 5.129 4.350 -0.007 0.000 0.295 88 T C -0.991 173.716 174.700 0.011 0.000 1.061 88 T CA -0.757 61.341 62.100 -0.003 0.000 1.000 88 T CB 1.062 69.957 68.868 0.046 0.000 1.103 88 T HN 0.540 nan 8.240 nan 0.000 0.486 89 I N 2.085 122.643 120.570 -0.020 0.000 2.411 89 I HA 0.284 4.450 4.170 -0.007 0.000 0.284 89 I C 0.120 176.166 176.117 -0.117 0.000 1.012 89 I CA -0.800 60.439 61.300 -0.102 0.000 1.119 89 I CB 1.888 39.831 38.000 -0.094 0.000 1.261 89 I HN 0.596 nan 8.210 nan 0.000 0.448 90 Q N 4.555 124.268 119.800 -0.144 0.000 2.288 90 Q HA 0.410 4.747 4.340 -0.007 0.000 0.254 90 Q C -0.779 175.146 176.000 -0.124 0.000 0.932 90 Q CA -0.442 55.301 55.803 -0.099 0.000 0.902 90 Q CB 2.415 31.107 28.738 -0.077 0.000 1.203 90 Q HN 0.421 nan 8.270 nan 0.000 0.415 91 V N 4.228 124.110 119.914 -0.052 0.000 2.347 91 V HA 0.408 4.524 4.120 -0.007 0.000 0.280 91 V C -0.008 176.092 176.094 0.009 0.000 1.021 91 V CA -0.523 61.773 62.300 -0.007 0.000 0.847 91 V CB 0.904 32.780 31.823 0.088 0.000 0.990 91 V HN 0.667 nan 8.190 nan 0.000 0.444 92 R N 3.279 123.782 120.500 0.005 0.000 2.854 92 R HA 0.615 4.951 4.340 -0.007 0.000 0.271 92 R C -1.336 174.969 176.300 0.010 0.000 0.996 92 R CA -1.148 54.951 56.100 -0.002 0.000 0.961 92 R CB 2.645 32.937 30.300 -0.014 0.000 1.182 92 R HN 0.500 nan 8.270 nan 0.000 0.479 93 L N 1.286 122.501 121.223 -0.013 0.000 2.265 93 L HA 0.336 4.672 4.340 -0.007 0.000 0.288 93 L C 0.977 177.846 176.870 -0.001 0.000 1.058 93 L CA 1.303 56.130 54.840 -0.021 0.000 0.809 93 L CB 0.909 42.934 42.059 -0.056 0.000 1.179 93 L HN 0.978 nan 8.230 nan 0.000 0.429 94 G N 3.230 112.043 108.800 0.022 0.000 2.990 94 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.225 94 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.225 94 G C 0.274 175.191 174.900 0.028 0.000 1.304 94 G CA 0.515 45.631 45.100 0.025 0.000 0.816 94 G HN 1.315 nan 8.290 nan 0.000 0.528 95 S N -0.030 115.681 115.700 0.017 0.000 2.638 95 S HA 0.745 5.211 4.470 -0.007 0.000 0.274 95 S C -2.325 172.278 174.600 0.005 0.000 1.157 95 S CA -0.111 58.097 58.200 0.013 0.000 0.826 95 S CB 2.032 65.234 63.200 0.004 0.000 1.139 95 S HN 0.011 nan 8.310 nan 0.000 0.474 96 P HA 0.007 nan 4.420 nan 0.000 0.222 96 P C 0.940 178.230 177.300 -0.017 0.000 1.147 96 P CA 1.223 64.318 63.100 -0.009 0.000 0.790 96 P CB -0.066 31.630 31.700 -0.007 0.000 0.780 97 S N -2.527 113.163 115.700 -0.016 0.000 2.568 97 S HA 0.347 4.813 4.470 -0.007 0.000 0.232 97 S C 1.088 175.679 174.600 -0.014 0.000 0.975 97 S CA -0.360 57.830 58.200 -0.018 0.000 0.949 97 S CB -0.570 62.618 63.200 -0.021 0.000 0.829 97 S HN 0.078 nan 8.310 nan 0.000 0.479 98 G N 1.117 109.909 108.800 -0.012 0.000 2.588 98 G HA2 0.422 4.378 3.960 -0.007 0.000 0.278 98 G HA3 0.422 4.378 3.960 -0.007 0.000 0.278 98 G C -0.282 174.608 174.900 -0.016 0.000 1.307 98 G CA -0.570 44.523 45.100 -0.012 0.000 1.016 98 G HN 0.283 nan 8.290 nan 0.000 0.503 99 T N 0.280 114.822 114.554 -0.020 0.000 2.905 99 T HA 0.064 4.410 4.350 -0.007 0.000 0.299 99 T C 0.273 174.959 174.700 -0.023 0.000 1.024 99 T CA 0.107 62.193 62.100 -0.023 0.000 1.151 99 T CB 0.670 69.519 68.868 -0.032 0.000 0.987 99 T HN 0.348 nan 8.240 nan 0.000 0.535 100 L N 5.416 126.628 121.223 -0.018 0.000 2.325 100 L HA 0.273 4.609 4.340 -0.007 0.000 0.284 100 L C 0.753 177.616 176.870 -0.012 0.000 1.089 100 L CA 0.177 55.009 54.840 -0.014 0.000 0.836 100 L CB -0.090 41.963 42.059 -0.010 0.000 1.184 100 L HN 0.686 nan 8.230 nan 0.000 0.444 101 L N 4.692 125.910 121.223 -0.008 0.000 2.162 101 L HA 0.396 4.732 4.340 -0.007 0.000 0.205 101 L C 1.119 178.003 176.870 0.024 0.000 1.086 101 L CA 0.592 55.429 54.840 -0.005 0.000 0.778 101 L CB -0.503 41.548 42.059 -0.013 0.000 0.928 101 L HN 0.819 nan 8.230 nan 0.000 0.446 102 G N -1.399 107.421 108.800 0.032 0.000 2.356 102 G HA2 0.405 4.361 3.960 -0.007 0.000 0.294 102 G HA3 0.405 4.361 3.960 -0.007 0.000 0.294 102 G C -1.463 173.455 174.900 0.030 0.000 1.423 102 G CA -0.465 44.660 45.100 0.041 0.000 0.806 102 G HN -0.252 nan 8.290 nan 0.000 0.527 103 T N 0.947 115.522 114.554 0.034 0.000 2.881 103 T HA 0.518 4.864 4.350 -0.007 0.000 0.291 103 T C -0.071 174.659 174.700 0.049 0.000 0.990 103 T CA -0.224 61.894 62.100 0.030 0.000 0.976 103 T CB 1.082 69.971 68.868 0.035 0.000 0.970 103 T HN 0.490 nan 8.240 nan 0.000 0.438 104 I N 3.466 124.055 120.570 0.031 0.000 2.352 104 I HA 0.272 4.438 4.170 -0.007 0.000 0.290 104 I C -0.357 175.804 176.117 0.073 0.000 1.036 104 I CA -0.843 60.483 61.300 0.043 0.000 1.336 104 I CB 0.516 38.512 38.000 -0.007 0.000 1.407 104 I HN 0.631 nan 8.210 nan 0.000 0.497 105 Y N 7.442 127.735 120.300 -0.011 0.000 2.350 105 Y HA 0.465 5.012 4.550 -0.006 0.000 0.340 105 Y C -0.647 175.241 175.900 -0.020 0.000 1.006 105 Y CA -0.576 57.516 58.100 -0.013 0.000 1.166 105 Y CB 0.959 39.413 38.460 -0.011 0.000 1.168 105 Y HN 0.271 nan 8.280 nan 0.000 0.502 106 V N 7.864 127.363 119.914 -0.692 0.000 2.284 106 V HA 0.435 4.552 4.120 -0.007 0.000 0.274 106 V C 0.746 176.415 176.094 -0.709 0.000 1.023 106 V CA -0.446 61.553 62.300 -0.501 0.000 0.808 106 V CB 0.522 32.185 31.823 -0.266 0.000 1.035 106 V HN 1.052 nan 8.190 nan 0.000 0.445 107 G N 2.510 110.945 108.800 -0.608 0.000 2.651 107 G HA2 0.304 4.260 3.960 -0.007 0.000 0.260 107 G HA3 0.304 4.260 3.960 -0.007 0.000 0.260 107 G C 0.286 175.043 174.900 -0.238 0.000 1.216 107 G CA -0.198 44.697 45.100 -0.342 0.000 0.913 107 G HN 0.653 nan 8.290 nan 0.000 0.535 108 S N -1.470 114.122 115.700 -0.180 0.000 2.549 108 S HA 0.194 4.660 4.470 -0.007 0.000 0.286 108 S C 1.621 176.113 174.600 -0.180 0.000 1.314 108 S CA 0.379 58.458 58.200 -0.202 0.000 1.062 108 S CB 0.448 63.548 63.200 -0.166 0.000 0.865 108 S HN 0.915 nan 8.310 nan 0.000 0.498 109 T N 1.619 116.035 114.554 -0.229 0.000 3.105 109 T HA 0.420 4.766 4.350 -0.007 0.000 0.253 109 T C 1.431 176.022 174.700 -0.182 0.000 1.047 109 T CA 0.461 62.444 62.100 -0.194 0.000 0.944 109 T CB -0.179 68.552 68.868 -0.229 0.000 1.016 109 T HN 1.410 nan 8.240 nan 0.000 0.544 110 G N 0.452 109.135 108.800 -0.196 0.000 2.284 110 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.247 110 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.247 110 G C 0.170 174.958 174.900 -0.186 0.000 1.012 110 G CA 0.240 45.245 45.100 -0.160 0.000 0.618 110 G HN 1.361 nan 8.290 nan 0.000 0.521 111 S N -1.827 113.725 115.700 -0.246 0.000 2.542 111 S HA 0.596 5.062 4.470 -0.007 0.000 0.276 111 S C 0.275 174.694 174.600 -0.302 0.000 1.148 111 S CA 0.063 58.133 58.200 -0.217 0.000 0.886 111 S CB 0.329 63.470 63.200 -0.098 0.000 1.109 111 S HN 0.525 nan 8.310 nan 0.000 0.458 112 F N 1.771 121.617 119.950 -0.174 0.000 2.494 112 F HA 0.068 4.592 4.527 -0.006 0.000 0.298 112 F C 1.703 177.380 175.800 -0.205 0.000 1.106 112 F CA 0.922 58.789 58.000 -0.221 0.000 1.452 112 F CB 0.159 39.035 39.000 -0.206 0.000 1.085 112 F HN 0.571 nan 8.300 nan 0.000 0.569 113 D N -1.476 118.937 120.400 0.021 0.000 2.369 113 D HA 0.061 4.697 4.640 -0.007 0.000 0.211 113 D C 0.257 176.603 176.300 0.075 0.000 1.077 113 D CA 0.441 54.504 54.000 0.106 0.000 0.842 113 D CB 0.196 41.065 40.800 0.115 0.000 0.947 113 D HN 0.046 nan 8.370 nan 0.000 0.509 114 T N 1.077 115.571 114.554 -0.099 0.000 2.770 114 T HA 0.289 4.635 4.350 -0.007 0.000 0.297 114 T C -0.407 174.175 174.700 -0.196 0.000 0.997 114 T CA -0.376 61.687 62.100 -0.061 0.000 0.949 114 T CB 0.504 69.326 68.868 -0.077 0.000 0.941 114 T HN -0.095 nan 8.240 nan 0.000 0.457 115 Y N 2.799 123.078 120.300 -0.034 0.000 2.342 115 Y HA 0.643 5.189 4.550 -0.006 0.000 0.334 115 Y C 0.932 176.784 175.900 -0.080 0.000 1.067 115 Y CA -0.955 57.103 58.100 -0.070 0.000 1.128 115 Y CB 1.062 39.472 38.460 -0.082 0.000 1.200 115 Y HN 0.244 nan 8.280 nan 0.000 0.464 116 R N 1.129 121.625 120.500 -0.007 0.000 2.808 116 R HA 0.327 4.664 4.340 -0.007 0.000 0.272 116 R C -1.790 174.467 176.300 -0.073 0.000 0.995 116 R CA -1.134 54.948 56.100 -0.030 0.000 0.917 116 R CB 1.721 31.993 30.300 -0.048 0.000 1.217 116 R HN 0.634 nan 8.270 nan 0.000 0.471 117 D N 0.904 121.271 120.400 -0.054 0.000 2.249 117 D HA 0.399 5.035 4.640 -0.007 0.000 0.246 117 D C -0.348 175.934 176.300 -0.031 0.000 1.114 117 D CA -0.233 53.727 54.000 -0.068 0.000 0.854 117 D CB 1.792 42.593 40.800 0.003 0.000 1.132 117 D HN -0.016 nan 8.370 nan 0.000 0.461 118 V N 1.387 121.277 119.914 -0.039 0.000 2.823 118 V HA 0.627 4.743 4.120 -0.007 0.000 0.312 118 V C -0.039 176.062 176.094 0.012 0.000 1.072 118 V CA -0.635 61.661 62.300 -0.006 0.000 0.937 118 V CB 2.150 33.959 31.823 -0.022 0.000 1.013 118 V HN 0.729 nan 8.190 nan 0.000 0.430 119 S N 2.517 118.239 115.700 0.037 0.000 2.599 119 S HA 0.998 5.464 4.470 -0.007 0.000 0.294 119 S C -0.687 173.947 174.600 0.056 0.000 1.094 119 S CA -0.206 58.022 58.200 0.046 0.000 0.931 119 S CB 2.336 65.570 63.200 0.057 0.000 1.093 119 S HN 1.685 nan 8.310 nan 0.000 0.488 120 A N 0.989 123.845 122.820 0.059 0.000 2.594 120 A HA 0.761 5.077 4.320 -0.007 0.000 0.295 120 A C -0.266 177.367 177.584 0.082 0.000 1.071 120 A CA -0.823 51.255 52.037 0.067 0.000 0.685 120 A CB 1.047 20.086 19.000 0.065 0.000 1.285 120 A HN 0.824 nan 8.150 nan 0.000 0.405 121 T N 1.696 116.295 114.554 0.075 0.000 2.913 121 T HA 0.521 4.867 4.350 -0.007 0.000 0.297 121 T C 0.331 175.087 174.700 0.093 0.000 1.029 121 T CA 0.548 62.699 62.100 0.084 0.000 1.104 121 T CB -0.092 68.814 68.868 0.063 0.000 0.964 121 T HN 0.832 nan 8.240 nan 0.000 0.532 122 I N -1.431 119.207 120.570 0.113 0.000 2.892 122 I HA 0.653 4.819 4.170 -0.007 0.000 0.306 122 I C 0.009 176.163 176.117 0.061 0.000 1.078 122 I CA -1.113 60.246 61.300 0.098 0.000 1.032 122 I CB 1.995 40.090 38.000 0.158 0.000 1.229 122 I HN 0.349 nan 8.210 nan 0.000 0.435 123 S N 2.692 118.407 115.700 0.025 0.000 2.563 123 S HA -0.014 4.452 4.470 -0.007 0.000 0.284 123 S C 0.201 174.789 174.600 -0.020 0.000 1.331 123 S CA -0.084 58.116 58.200 -0.000 0.000 1.047 123 S CB -0.110 63.078 63.200 -0.022 0.000 0.859 123 S HN 0.748 nan 8.310 nan 0.000 0.514 124 N N 2.033 120.726 118.700 -0.012 0.000 2.365 124 N HA -0.005 4.731 4.740 -0.007 0.000 0.265 124 N C -0.861 174.589 175.510 -0.099 0.000 1.288 124 N CA 0.726 53.766 53.050 -0.017 0.000 0.869 124 N CB 0.204 38.695 38.487 0.006 0.000 1.071 124 N HN 0.443 nan 8.380 nan 0.000 0.480 125 T N 2.396 116.841 114.554 -0.182 0.000 2.841 125 T HA 0.780 5.126 4.350 -0.007 0.000 0.285 125 T C -0.718 173.772 174.700 -0.351 0.000 0.991 125 T CA -0.551 61.283 62.100 -0.444 0.000 0.966 125 T CB 1.302 69.623 68.868 -0.910 0.000 0.962 125 T HN 0.642 nan 8.240 nan 0.000 0.438 126 A N 1.989 124.675 122.820 -0.225 0.000 2.527 126 A HA 1.043 5.359 4.320 -0.007 0.000 0.293 126 A C 0.459 178.046 177.584 0.005 0.000 1.117 126 A CA -0.072 51.964 52.037 -0.001 0.000 0.723 126 A CB 1.163 20.179 19.000 0.027 0.000 1.313 126 A HN 1.651 nan 8.150 nan 0.000 0.411 127 G N -1.425 107.437 108.800 0.103 0.000 2.642 127 G HA2 0.144 4.101 3.960 -0.007 0.000 0.231 127 G HA3 0.144 4.101 3.960 -0.007 0.000 0.231 127 G C -0.422 174.562 174.900 0.141 0.000 1.338 127 G CA -0.247 44.909 45.100 0.092 0.000 0.883 127 G HN 1.773 nan 8.290 nan 0.000 0.570 128 V N 2.325 122.300 119.914 0.102 0.000 2.350 128 V HA 0.632 4.748 4.120 -0.007 0.000 0.276 128 V C 0.074 176.229 176.094 0.101 0.000 1.028 128 V CA -0.308 62.063 62.300 0.118 0.000 0.860 128 V CB 1.328 33.199 31.823 0.079 0.000 0.990 128 V HN 0.678 nan 8.190 nan 0.000 0.453 129 K N 2.495 122.985 120.400 0.150 0.000 2.426 129 K HA 0.511 4.827 4.320 -0.007 0.000 0.251 129 K C -1.311 175.375 176.600 0.142 0.000 0.941 129 K CA -0.875 55.467 56.287 0.091 0.000 0.808 129 K CB 2.404 34.884 32.500 -0.033 0.000 1.265 129 K HN 0.490 nan 8.250 nan 0.000 0.432 130 D N 1.896 122.358 120.400 0.104 0.000 2.277 130 D HA 0.301 4.938 4.640 -0.007 0.000 0.249 130 D C 0.058 176.452 176.300 0.157 0.000 1.134 130 D CA -0.182 53.901 54.000 0.139 0.000 0.863 130 D CB 0.910 41.769 40.800 0.098 0.000 1.143 130 D HN 0.177 nan 8.370 nan 0.000 0.458 131 I N 2.275 123.002 120.570 0.261 0.000 2.433 131 I HA 0.302 4.468 4.170 -0.007 0.000 0.292 131 I C -0.130 176.182 176.117 0.325 0.000 1.001 131 I CA -0.850 60.625 61.300 0.292 0.000 1.119 131 I CB 1.677 39.940 38.000 0.439 0.000 1.289 131 I HN 0.007 nan 8.210 nan 0.000 0.438 132 V N 6.734 126.764 119.914 0.193 0.000 2.495 132 V HA 0.463 4.579 4.120 -0.007 0.000 0.298 132 V C 0.035 176.145 176.094 0.026 0.000 1.031 132 V CA -0.710 61.669 62.300 0.133 0.000 0.871 132 V CB 2.302 34.158 31.823 0.054 0.000 0.988 132 V HN 0.420 nan 8.190 nan 0.000 0.432 133 L N 5.024 126.228 121.223 -0.032 0.000 2.275 133 L HA 0.611 4.947 4.340 -0.007 0.000 0.288 133 L C -0.648 175.888 176.870 -0.557 0.000 1.046 133 L CA -0.625 54.006 54.840 -0.347 0.000 0.805 133 L CB 1.634 43.440 42.059 -0.423 0.000 1.193 133 L HN 0.373 nan 8.230 nan 0.000 0.426 134 V N 3.568 123.152 119.914 -0.551 0.000 2.409 134 V HA 0.404 4.521 4.120 -0.007 0.000 0.291 134 V C -0.359 175.452 176.094 -0.472 0.000 1.020 134 V CA -0.485 61.575 62.300 -0.399 0.000 0.848 134 V CB 1.415 33.153 31.823 -0.141 0.000 0.990 134 V HN 0.350 nan 8.190 nan 0.000 0.430 135 F N 2.035 122.025 119.950 0.066 0.000 2.404 135 F HA 0.401 4.924 4.527 -0.008 0.000 0.339 135 F C 1.427 177.243 175.800 0.026 0.000 1.105 135 F CA -0.316 57.708 58.000 0.039 0.000 1.087 135 F CB 1.894 40.925 39.000 0.052 0.000 1.143 135 F HN 0.473 nan 8.300 nan 0.000 0.491 136 S N 0.598 116.392 115.700 0.158 0.000 2.535 136 S HA 0.476 4.942 4.470 -0.007 0.000 0.214 136 S C 0.696 175.333 174.600 0.063 0.000 0.980 136 S CA 0.266 58.518 58.200 0.087 0.000 0.907 136 S CB 0.201 63.432 63.200 0.051 0.000 0.790 136 S HN 0.957 nan 8.310 nan 0.000 0.510 137 G N 1.231 110.072 108.800 0.069 0.000 2.430 137 G HA2 0.454 4.410 3.960 -0.007 0.000 0.300 137 G HA3 0.454 4.410 3.960 -0.007 0.000 0.300 137 G C -3.607 171.288 174.900 -0.007 0.000 1.330 137 G CA -1.060 44.043 45.100 0.006 0.000 0.813 137 G HN -0.157 nan 8.290 nan 0.000 0.487 138 P HA 0.415 nan 4.420 nan 0.000 0.264 138 P C -0.533 176.826 177.300 0.098 0.000 1.193 138 P CA 0.070 63.173 63.100 0.006 0.000 0.763 138 P CB 1.421 33.173 31.700 0.087 0.000 0.810 139 V N 3.840 123.787 119.914 0.056 0.000 3.098 139 V HA 0.386 4.502 4.120 -0.007 0.000 0.294 139 V C -1.704 174.403 176.094 0.021 0.000 1.351 139 V CA -0.735 61.609 62.300 0.072 0.000 0.999 139 V CB 2.512 34.345 31.823 0.017 0.000 1.104 139 V HN 0.327 nan 8.190 nan 0.000 0.438 140 N N 2.887 121.642 118.700 0.091 0.000 2.399 140 N HA 0.746 5.482 4.740 -0.007 0.000 0.295 140 N C -1.091 174.514 175.510 0.158 0.000 1.048 140 N CA -0.280 52.854 53.050 0.140 0.000 0.886 140 N CB 2.117 40.785 38.487 0.302 0.000 1.185 140 N HN 0.509 nan 8.380 nan 0.000 0.487 141 V N 1.227 121.234 119.914 0.154 0.000 2.531 141 V HA 0.189 4.305 4.120 -0.007 0.000 0.301 141 V C 0.763 176.924 176.094 0.111 0.000 1.034 141 V CA -0.696 61.694 62.300 0.149 0.000 0.865 141 V CB 1.911 33.831 31.823 0.161 0.000 0.995 141 V HN 0.597 nan 8.190 nan 0.000 0.424 142 D N 3.838 124.242 120.400 0.007 0.000 2.214 142 D HA 0.074 4.710 4.640 -0.007 0.000 0.217 142 D C 0.256 176.603 176.300 0.079 0.000 0.973 142 D CA 1.161 55.087 54.000 -0.124 0.000 0.880 142 D CB 0.564 41.107 40.800 -0.429 0.000 1.031 142 D HN 0.629 nan 8.370 nan 0.000 0.468 143 W N -0.387 120.966 121.300 0.089 0.000 3.005 143 W HA 0.460 5.115 4.660 -0.009 0.000 0.343 143 W C -1.599 175.015 176.519 0.159 0.000 1.243 143 W CA -1.141 56.246 57.345 0.071 0.000 1.186 143 W CB 0.055 29.484 29.460 -0.052 0.000 1.453 143 W HN -0.109 nan 8.180 nan 0.000 0.575 144 F N 0.127 120.286 119.950 0.349 0.000 2.662 144 F HA 0.881 5.403 4.527 -0.008 0.000 0.312 144 F C -1.862 173.952 175.800 0.023 0.000 1.113 144 F CA -1.615 56.473 58.000 0.147 0.000 0.951 144 F CB 1.245 40.160 39.000 -0.142 0.000 1.344 144 F HN 0.398 nan 8.300 nan 0.000 0.462 145 V N 1.652 121.483 119.914 -0.140 0.000 3.147 145 V HA 0.666 4.783 4.120 -0.007 0.000 0.299 145 V C -1.917 173.923 176.094 -0.424 0.000 1.302 145 V CA -1.005 61.118 62.300 -0.295 0.000 1.015 145 V CB 2.329 34.066 31.823 -0.143 0.000 1.086 145 V HN 0.772 nan 8.190 nan 0.000 0.437 146 F N 2.964 122.836 119.950 -0.130 0.000 2.541 146 F HA 0.910 5.432 4.527 -0.008 0.000 0.331 146 F C 0.523 176.294 175.800 -0.048 0.000 1.057 146 F CA 0.028 57.965 58.000 -0.106 0.000 0.975 146 F CB 2.318 41.162 39.000 -0.260 0.000 1.246 146 F HN 0.675 nan 8.300 nan 0.000 0.484 147 S N -0.476 115.400 115.700 0.293 0.000 2.615 147 S HA 0.515 4.981 4.470 -0.007 0.000 0.269 147 S C -1.642 173.178 174.600 0.367 0.000 1.161 147 S CA -1.437 56.993 58.200 0.384 0.000 0.817 147 S CB 1.527 64.879 63.200 0.253 0.000 1.131 147 S HN 0.502 nan 8.310 nan 0.000 0.467 148 K N 1.700 122.306 120.400 0.344 0.000 2.339 148 K HA 0.376 4.692 4.320 -0.007 0.000 0.286 148 K C -0.349 176.347 176.600 0.159 0.000 1.050 148 K CA -0.219 56.204 56.287 0.228 0.000 0.956 148 K CB 0.676 33.276 32.500 0.167 0.000 0.990 148 K HN 0.596 nan 8.250 nan 0.000 0.475 149 S N 1.785 117.567 115.700 0.136 0.000 2.509 149 S HA 0.312 4.778 4.470 -0.007 0.000 0.287 149 S C 0.415 175.063 174.600 0.080 0.000 1.248 149 S CA -0.423 57.838 58.200 0.101 0.000 1.089 149 S CB 0.694 63.946 63.200 0.087 0.000 0.900 149 S HN 0.842 nan 8.310 nan 0.000 0.496 150 G N 0.000 108.841 108.800 0.068 0.000 5.446 150 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 150 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 150 G CA 0.000 nan 45.100 nan 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925