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 1uy4_1_A DATA FIRST_RESID 14 DATA SEQUENCE SPIRRDAFSI IEAEEYNSTN SSTLQVIGTP NNGRGIGYIE NGNTVTYSNI DATA SEQUENCE DFGSGATGFS ATVATEVNTS IQIRSDSPTG TLLGTLYVSS TGSWNTYNTV DATA SEQUENCE STNISKITGV HDIVLVFSGP VNVDNFIFSR SS 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.583 174.600 -0.028 0.000 1.055 14 S CA 0.000 58.158 58.200 -0.069 0.000 1.107 14 S CB 0.000 63.132 63.200 -0.114 0.000 0.593 15 P HA 0.302 nan 4.420 nan 0.000 0.268 15 P C 0.659 177.968 177.300 0.015 0.000 1.205 15 P CA -0.375 62.727 63.100 0.004 0.000 0.771 15 P CB 0.335 32.041 31.700 0.010 0.000 0.858 16 I N 1.505 122.080 120.570 0.008 0.000 2.676 16 I HA -0.066 4.100 4.170 -0.007 0.000 0.259 16 I C 0.968 177.097 176.117 0.019 0.000 1.194 16 I CA 0.950 62.257 61.300 0.012 0.000 1.473 16 I CB -0.196 37.806 38.000 0.004 0.000 1.096 16 I HN 0.420 nan 8.210 nan 0.000 0.443 17 R N -0.734 119.774 120.500 0.012 0.000 2.734 17 R HA 0.741 5.077 4.340 -0.007 0.000 0.271 17 R C -0.921 175.375 176.300 -0.008 0.000 1.021 17 R CA -0.995 55.107 56.100 0.003 0.000 0.893 17 R CB 1.464 31.757 30.300 -0.012 0.000 1.244 17 R HN -0.101 nan 8.270 nan 0.000 0.464 18 R N -0.167 120.312 120.500 -0.035 0.000 2.716 18 R HA 0.185 4.520 4.340 -0.007 0.000 0.271 18 R C -1.930 174.294 176.300 -0.126 0.000 1.028 18 R CA -0.958 55.108 56.100 -0.057 0.000 0.883 18 R CB 1.956 32.236 30.300 -0.033 0.000 1.250 18 R HN 0.744 nan 8.270 nan 0.000 0.465 19 D N 0.453 120.779 120.400 -0.124 0.000 2.210 19 D HA 0.317 4.953 4.640 -0.007 0.000 0.249 19 D C 0.508 176.637 176.300 -0.286 0.000 1.078 19 D CA -0.111 53.790 54.000 -0.165 0.000 0.875 19 D CB 2.014 42.786 40.800 -0.047 0.000 1.175 19 D HN 0.582 nan 8.370 nan 0.000 0.440 20 A N 3.245 125.698 122.820 -0.613 0.000 2.067 20 A HA -0.057 4.259 4.320 -0.007 0.000 0.219 20 A C 0.993 178.255 177.584 -0.536 0.000 1.158 20 A CA 0.724 52.288 52.037 -0.788 0.000 0.661 20 A CB -0.430 17.642 19.000 -1.547 0.000 0.801 20 A HN 0.517 nan 8.150 nan 0.000 0.452 21 F N -0.206 119.775 119.950 0.052 0.000 2.925 21 F HA 0.474 4.996 4.527 -0.007 0.000 0.302 21 F C 0.677 176.495 175.800 0.030 0.000 1.189 21 F CA -0.208 57.836 58.000 0.074 0.000 1.346 21 F CB 0.066 39.105 39.000 0.065 0.000 0.954 21 F HN 0.043 nan 8.300 nan 0.000 0.506 22 S N 0.098 115.845 115.700 0.079 0.000 2.564 22 S HA 0.567 5.032 4.470 -0.007 0.000 0.274 22 S C -0.570 174.006 174.600 -0.040 0.000 1.124 22 S CA -0.713 57.503 58.200 0.027 0.000 0.869 22 S CB 1.061 64.269 63.200 0.014 0.000 1.105 22 S HN 0.017 nan 8.310 nan 0.000 0.472 23 I N 3.483 124.013 120.570 -0.066 0.000 2.826 23 I HA 0.064 4.230 4.170 -0.007 0.000 0.295 23 I C -0.085 175.910 176.117 -0.202 0.000 1.213 23 I CA 0.822 62.041 61.300 -0.136 0.000 1.436 23 I CB -0.397 37.534 38.000 -0.114 0.000 1.348 23 I HN 0.542 nan 8.210 nan 0.000 0.570 24 I N 6.496 126.840 120.570 -0.377 0.000 2.378 24 I HA 0.180 4.345 4.170 -0.007 0.000 0.291 24 I C 0.330 176.080 176.117 -0.611 0.000 0.992 24 I CA -0.758 60.227 61.300 -0.525 0.000 1.154 24 I CB 1.320 38.849 38.000 -0.785 0.000 1.315 24 I HN 0.403 nan 8.210 nan 0.000 0.448 25 E N 4.892 124.910 120.200 -0.303 0.000 2.223 25 E HA 0.193 4.538 4.350 -0.007 0.000 0.282 25 E C 0.715 177.299 176.600 -0.026 0.000 1.046 25 E CA -0.150 56.157 56.400 -0.156 0.000 0.857 25 E CB 1.751 31.418 29.700 -0.054 0.000 1.055 25 E HN 0.755 nan 8.360 nan 0.000 0.409 26 A N 4.378 127.235 122.820 0.063 0.000 1.972 26 A HA -0.212 4.104 4.320 -0.007 0.000 0.219 26 A C 1.730 179.637 177.584 0.539 0.000 1.169 26 A CA 1.455 53.740 52.037 0.412 0.000 0.635 26 A CB -0.266 19.002 19.000 0.446 0.000 0.810 26 A HN 0.622 nan 8.150 nan 0.000 0.446 27 E N 0.884 121.281 120.200 0.328 0.000 2.418 27 E HA -0.141 4.205 4.350 -0.007 0.000 0.197 27 E C 0.108 176.823 176.600 0.191 0.000 1.026 27 E CA 0.827 57.411 56.400 0.306 0.000 0.862 27 E CB -0.411 29.388 29.700 0.164 0.000 0.799 27 E HN 0.734 nan 8.360 nan 0.000 0.518 28 E N 1.176 121.489 120.200 0.189 0.000 2.364 28 E HA 0.116 4.461 4.350 -0.007 0.000 0.270 28 E C -0.744 175.928 176.600 0.120 0.000 1.398 28 E CA -0.518 55.919 56.400 0.061 0.000 1.721 28 E CB -0.312 29.421 29.700 0.055 0.000 1.525 28 E HN 0.356 nan 8.360 nan 0.000 0.446 29 Y N -1.882 118.449 120.300 0.053 0.000 2.326 29 Y HA 0.324 4.873 4.550 -0.003 0.000 0.324 29 Y C 0.593 176.389 175.900 -0.173 0.000 1.291 29 Y CA -0.741 57.177 58.100 -0.304 0.000 1.348 29 Y CB 0.478 38.663 38.460 -0.458 0.000 1.294 29 Y HN -0.174 nan 8.280 nan 0.000 0.525 30 N N -0.221 118.440 118.700 -0.065 0.000 2.454 30 N HA 0.128 4.864 4.740 -0.007 0.000 0.177 30 N C -0.837 174.710 175.510 0.062 0.000 1.049 30 N CA 0.717 53.750 53.050 -0.029 0.000 0.887 30 N CB 0.448 38.937 38.487 0.003 0.000 1.095 30 N HN 0.731 nan 8.380 nan 0.000 0.446 31 S N -1.866 113.934 115.700 0.166 0.000 2.567 31 S HA 0.604 5.070 4.470 -0.007 0.000 0.270 31 S C -1.014 173.655 174.600 0.116 0.000 1.152 31 S CA -0.842 57.454 58.200 0.160 0.000 0.835 31 S CB 2.263 65.506 63.200 0.071 0.000 1.115 31 S HN -0.077 nan 8.310 nan 0.000 0.459 32 T N 0.367 114.958 114.554 0.061 0.000 2.889 32 T HA 0.463 4.809 4.350 -0.007 0.000 0.315 32 T C -0.017 174.676 174.700 -0.012 0.000 1.291 32 T CA -0.302 61.769 62.100 -0.048 0.000 1.028 32 T CB 1.289 70.016 68.868 -0.235 0.000 1.235 32 T HN 0.829 nan 8.240 nan 0.000 0.491 33 N N 1.692 120.384 118.700 -0.014 0.000 2.467 33 N HA 0.084 4.820 4.740 -0.007 0.000 0.184 33 N C 0.614 176.116 175.510 -0.013 0.000 1.106 33 N CA -0.016 53.032 53.050 -0.003 0.000 0.892 33 N CB 0.031 38.522 38.487 0.007 0.000 0.969 33 N HN 0.297 nan 8.380 nan 0.000 0.454 34 S N -0.522 115.155 115.700 -0.038 0.000 2.564 34 S HA 0.260 4.726 4.470 -0.007 0.000 0.278 34 S C 0.613 175.196 174.600 -0.029 0.000 1.333 34 S CA -0.523 57.650 58.200 -0.045 0.000 1.048 34 S CB 0.539 63.683 63.200 -0.093 0.000 0.900 34 S HN 0.316 nan 8.310 nan 0.000 0.505 35 S N 2.095 117.781 115.700 -0.023 0.000 2.540 35 S HA 0.074 4.540 4.470 -0.007 0.000 0.218 35 S C 1.452 176.038 174.600 -0.024 0.000 0.977 35 S CA 0.342 58.531 58.200 -0.018 0.000 0.918 35 S CB 0.380 63.572 63.200 -0.013 0.000 0.806 35 S HN 0.930 nan 8.310 nan 0.000 0.496 36 T N -1.038 113.499 114.554 -0.028 0.000 2.964 36 T HA 0.335 4.680 4.350 -0.007 0.000 0.250 36 T C 0.542 175.237 174.700 -0.008 0.000 0.982 36 T CA -0.358 61.728 62.100 -0.023 0.000 0.959 36 T CB -0.457 68.408 68.868 -0.005 0.000 1.141 36 T HN 0.241 nan 8.240 nan 0.000 0.494 37 L N 2.402 123.607 121.223 -0.029 0.000 2.578 37 L HA 0.170 4.505 4.340 -0.007 0.000 0.279 37 L C -0.504 176.382 176.870 0.027 0.000 1.227 37 L CA 0.343 55.166 54.840 -0.029 0.000 0.900 37 L CB 0.344 42.319 42.059 -0.140 0.000 1.144 37 L HN 0.357 nan 8.230 nan 0.000 0.496 38 Q N 3.416 123.274 119.800 0.096 0.000 2.413 38 Q HA 0.432 4.768 4.340 -0.007 0.000 0.276 38 Q C -1.104 174.986 176.000 0.150 0.000 1.099 38 Q CA -1.104 54.761 55.803 0.104 0.000 0.814 38 Q CB 2.703 31.483 28.738 0.069 0.000 1.379 38 Q HN 0.488 nan 8.270 nan 0.000 0.436 39 V N 3.462 123.462 119.914 0.143 0.000 2.470 39 V HA 0.204 4.320 4.120 -0.007 0.000 0.276 39 V C 0.186 176.355 176.094 0.125 0.000 1.040 39 V CA 0.122 62.509 62.300 0.145 0.000 1.008 39 V CB -0.198 31.698 31.823 0.121 0.000 0.990 39 V HN 0.549 nan 8.190 nan 0.000 0.477 40 I N 2.318 122.970 120.570 0.136 0.000 2.910 40 I HA 0.967 5.132 4.170 -0.007 0.000 0.310 40 I C 0.542 176.721 176.117 0.103 0.000 1.043 40 I CA -0.756 60.627 61.300 0.138 0.000 1.053 40 I CB 1.911 40.010 38.000 0.166 0.000 1.242 40 I HN 0.557 nan 8.210 nan 0.000 0.452 41 G N 1.059 109.915 108.800 0.094 0.000 2.477 41 G HA2 0.592 4.548 3.960 -0.007 0.000 0.304 41 G HA3 0.592 4.548 3.960 -0.007 0.000 0.304 41 G C -0.396 174.555 174.900 0.085 0.000 1.175 41 G CA -0.240 44.902 45.100 0.069 0.000 0.907 41 G HN 0.911 nan 8.290 nan 0.000 0.509 42 T N -1.438 113.138 114.554 0.038 0.000 2.942 42 T HA 0.560 4.906 4.350 -0.007 0.000 0.289 42 T C -1.887 172.839 174.700 0.043 0.000 1.044 42 T CA -1.594 60.525 62.100 0.032 0.000 1.023 42 T CB 2.231 70.988 68.868 -0.184 0.000 1.123 42 T HN 0.138 nan 8.240 nan 0.000 0.512 43 P HA -0.016 nan 4.420 nan 0.000 0.217 43 P C 0.653 177.971 177.300 0.029 0.000 1.148 43 P CA 0.862 64.002 63.100 0.067 0.000 0.828 43 P CB 0.000 31.758 31.700 0.097 0.000 0.783 44 N N -0.492 118.209 118.700 0.001 0.000 2.320 44 N HA 0.055 4.791 4.740 -0.007 0.000 0.237 44 N C -0.274 175.227 175.510 -0.015 0.000 1.129 44 N CA -0.055 52.990 53.050 -0.008 0.000 0.854 44 N CB -0.771 37.704 38.487 -0.019 0.000 1.083 44 N HN -0.038 nan 8.380 nan 0.000 0.504 45 N N -0.545 118.150 118.700 -0.008 0.000 2.747 45 N HA -0.135 4.601 4.740 -0.007 0.000 0.249 45 N C 0.506 176.005 175.510 -0.019 0.000 1.107 45 N CA 1.090 54.137 53.050 -0.006 0.000 0.707 45 N CB -1.355 37.131 38.487 -0.001 0.000 1.054 45 N HN 0.421 nan 8.380 nan 0.000 0.555 46 G N -0.633 108.143 108.800 -0.039 0.000 2.525 46 G HA2 0.677 4.633 3.960 -0.007 0.000 0.287 46 G HA3 0.677 4.633 3.960 -0.007 0.000 0.287 46 G C 0.206 175.085 174.900 -0.035 0.000 1.350 46 G CA -0.499 44.570 45.100 -0.053 0.000 1.039 46 G HN 0.204 nan 8.290 nan 0.000 0.513 47 R N -1.940 118.540 120.500 -0.032 0.000 2.888 47 R HA 0.713 5.049 4.340 -0.007 0.000 0.264 47 R C -0.284 176.023 176.300 0.013 0.000 1.045 47 R CA -0.525 55.579 56.100 0.006 0.000 0.962 47 R CB 2.216 32.532 30.300 0.027 0.000 1.210 47 R HN 0.828 nan 8.270 nan 0.000 0.479 48 G N 0.329 109.173 108.800 0.073 0.000 2.619 48 G HA2 0.521 4.477 3.960 -0.007 0.000 0.305 48 G HA3 0.521 4.477 3.960 -0.007 0.000 0.305 48 G C -1.376 173.622 174.900 0.164 0.000 1.330 48 G CA -0.861 44.313 45.100 0.123 0.000 0.789 48 G HN 0.575 nan 8.290 nan 0.000 0.487 49 I N -1.791 118.887 120.570 0.180 0.000 2.603 49 I HA 0.963 5.129 4.170 -0.007 0.000 0.300 49 I C 0.285 176.439 176.117 0.062 0.000 1.017 49 I CA -0.920 60.459 61.300 0.131 0.000 1.098 49 I CB 2.028 40.094 38.000 0.111 0.000 1.279 49 I HN 0.935 nan 8.210 nan 0.000 0.437 50 G N 2.343 111.155 108.800 0.020 0.000 2.782 50 G HA2 0.473 4.429 3.960 -0.007 0.000 0.304 50 G HA3 0.473 4.429 3.960 -0.007 0.000 0.304 50 G C -1.121 173.737 174.900 -0.070 0.000 1.315 50 G CA -0.883 44.151 45.100 -0.109 0.000 0.791 50 G HN 0.743 nan 8.290 nan 0.000 0.519 51 Y N -1.330 118.856 120.300 -0.191 0.000 3.491 51 Y HA -0.190 4.355 4.550 -0.009 0.000 0.215 51 Y C 0.810 176.598 175.900 -0.187 0.000 1.219 51 Y CA 0.275 58.258 58.100 -0.195 0.000 1.485 51 Y CB -1.839 36.532 38.460 -0.148 0.000 1.450 51 Y HN 0.351 nan 8.280 nan 0.000 0.603 52 I N 0.886 121.346 120.570 -0.183 0.000 2.472 52 I HA 0.205 4.371 4.170 -0.007 0.000 0.290 52 I C 0.563 176.598 176.117 -0.135 0.000 1.016 52 I CA -0.096 61.067 61.300 -0.229 0.000 1.348 52 I CB 1.127 38.834 38.000 -0.488 0.000 1.417 52 I HN 0.183 nan 8.210 nan 0.000 0.521 53 E N 3.444 123.594 120.200 -0.084 0.000 2.320 53 E HA 0.243 4.589 4.350 -0.007 0.000 0.264 53 E C -0.844 175.770 176.600 0.024 0.000 0.923 53 E CA -1.133 55.254 56.400 -0.021 0.000 0.796 53 E CB 1.383 31.076 29.700 -0.011 0.000 1.262 53 E HN 0.424 nan 8.360 nan 0.000 0.428 54 N N 0.196 118.923 118.700 0.045 0.000 2.292 54 N HA -0.033 4.703 4.740 -0.007 0.000 0.258 54 N C 0.766 176.309 175.510 0.054 0.000 1.261 54 N CA 2.006 55.093 53.050 0.062 0.000 0.845 54 N CB 0.301 38.816 38.487 0.046 0.000 1.064 54 N HN 0.738 nan 8.380 nan 0.000 0.471 55 G N 2.331 111.171 108.800 0.068 0.000 2.225 55 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.254 55 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.254 55 G C 0.047 174.988 174.900 0.069 0.000 0.988 55 G CA 0.140 45.272 45.100 0.053 0.000 0.625 55 G HN 0.740 nan 8.290 nan 0.000 0.527 56 N N 1.722 120.481 118.700 0.097 0.000 2.492 56 N HA 0.428 5.164 4.740 -0.007 0.000 0.260 56 N C 0.369 176.000 175.510 0.202 0.000 1.215 56 N CA 1.085 54.194 53.050 0.097 0.000 0.923 56 N CB 0.509 39.009 38.487 0.022 0.000 1.092 56 N HN 0.501 nan 8.380 nan 0.000 0.448 57 T N -1.603 113.025 114.554 0.124 0.000 2.887 57 T HA 0.587 4.933 4.350 -0.007 0.000 0.288 57 T C -0.486 174.271 174.700 0.095 0.000 1.021 57 T CA -0.782 61.395 62.100 0.128 0.000 1.000 57 T CB 1.551 70.451 68.868 0.053 0.000 1.034 57 T HN 0.059 nan 8.240 nan 0.000 0.467 58 V N 2.279 122.279 119.914 0.143 0.000 2.577 58 V HA 0.568 4.684 4.120 -0.007 0.000 0.303 58 V C -0.096 176.024 176.094 0.043 0.000 1.042 58 V CA -0.733 61.584 62.300 0.029 0.000 0.872 58 V CB 2.065 33.945 31.823 0.095 0.000 0.998 58 V HN 1.153 nan 8.190 nan 0.000 0.423 59 T N 4.427 118.935 114.554 -0.078 0.000 2.823 59 T HA 0.692 5.038 4.350 -0.007 0.000 0.279 59 T C -1.208 173.373 174.700 -0.199 0.000 0.998 59 T CA -0.237 61.857 62.100 -0.009 0.000 0.994 59 T CB 0.878 69.770 68.868 0.040 0.000 0.960 59 T HN 0.450 nan 8.240 nan 0.000 0.448 60 Y N 0.965 121.404 120.300 0.232 0.000 2.331 60 Y HA 0.434 4.978 4.550 -0.010 0.000 0.334 60 Y C 0.575 176.580 175.900 0.175 0.000 0.960 60 Y CA -0.945 57.302 58.100 0.245 0.000 1.130 60 Y CB 1.497 40.175 38.460 0.363 0.000 1.164 60 Y HN 0.530 nan 8.280 nan 0.000 0.458 61 S N 3.867 119.700 115.700 0.222 0.000 2.537 61 S HA 0.154 4.620 4.470 -0.007 0.000 0.275 61 S C -0.068 174.601 174.600 0.115 0.000 1.272 61 S CA -0.777 57.507 58.200 0.140 0.000 1.050 61 S CB 0.187 63.435 63.200 0.081 0.000 0.961 61 S HN 0.781 nan 8.310 nan 0.000 0.496 62 N N 1.178 119.931 118.700 0.089 0.000 2.696 62 N HA -0.133 4.602 4.740 -0.007 0.000 0.256 62 N C -0.986 174.517 175.510 -0.011 0.000 1.031 62 N CA 0.446 53.517 53.050 0.034 0.000 0.730 62 N CB -1.058 37.437 38.487 0.013 0.000 0.894 62 N HN 0.431 nan 8.380 nan 0.000 0.544 63 I N 0.480 121.035 120.570 -0.026 0.000 2.416 63 I HA 0.108 4.274 4.170 -0.007 0.000 0.288 63 I C 0.906 176.758 176.117 -0.442 0.000 1.051 63 I CA -0.295 60.843 61.300 -0.270 0.000 1.375 63 I CB 0.922 38.697 38.000 -0.375 0.000 1.407 63 I HN 0.067 nan 8.210 nan 0.000 0.516 64 D N 5.834 125.959 120.400 -0.459 0.000 2.359 64 D HA 0.220 4.856 4.640 -0.007 0.000 0.230 64 D C 0.350 176.360 176.300 -0.484 0.000 1.118 64 D CA -0.283 53.531 54.000 -0.311 0.000 0.844 64 D CB 0.503 41.220 40.800 -0.138 0.000 1.059 64 D HN 0.278 nan 8.370 nan 0.000 0.493 65 F N 2.182 122.078 119.950 -0.090 0.000 2.765 65 F HA 0.220 4.744 4.527 -0.005 0.000 0.302 65 F C 2.128 178.060 175.800 0.220 0.000 1.111 65 F CA 0.294 58.250 58.000 -0.075 0.000 1.359 65 F CB 0.048 38.998 39.000 -0.083 0.000 1.097 65 F HN 0.600 nan 8.300 nan 0.000 0.577 66 G N 1.239 110.212 108.800 0.288 0.000 2.651 66 G HA2 -0.446 3.509 3.960 -0.007 0.000 0.315 66 G HA3 -0.446 3.509 3.960 -0.007 0.000 0.315 66 G C 1.289 176.323 174.900 0.224 0.000 1.258 66 G CA 0.937 46.185 45.100 0.247 0.000 1.002 66 G HN 0.475 nan 8.290 nan 0.000 0.551 67 S N 0.452 116.262 115.700 0.184 0.000 2.593 67 S HA 0.514 4.980 4.470 -0.007 0.000 0.217 67 S C 1.056 175.739 174.600 0.139 0.000 0.966 67 S CA 0.985 59.259 58.200 0.124 0.000 0.914 67 S CB 0.267 63.507 63.200 0.067 0.000 0.776 67 S HN 2.619 nan 8.310 nan 0.000 0.523 68 G N -0.331 108.611 108.800 0.236 0.000 2.301 68 G HA2 0.482 4.438 3.960 -0.007 0.000 0.290 68 G HA3 0.482 4.438 3.960 -0.007 0.000 0.290 68 G C -1.113 174.009 174.900 0.371 0.000 1.669 68 G CA -0.495 44.745 45.100 0.233 0.000 0.945 68 G HN 0.872 nan 8.290 nan 0.000 0.710 69 A N 0.657 123.679 122.820 0.337 0.000 2.386 69 A HA 0.942 5.257 4.320 -0.007 0.000 0.311 69 A C 0.733 178.452 177.584 0.225 0.000 1.068 69 A CA 0.264 52.555 52.037 0.424 0.000 0.743 69 A CB 1.754 21.083 19.000 0.550 0.000 1.258 69 A HN 2.132 nan 8.150 nan 0.000 0.429 70 T N -1.331 113.366 114.554 0.239 0.000 3.111 70 T HA 0.539 4.885 4.350 -0.007 0.000 0.284 70 T C 0.501 175.312 174.700 0.186 0.000 0.983 70 T CA 0.432 62.628 62.100 0.161 0.000 0.900 70 T CB 0.049 68.981 68.868 0.105 0.000 1.132 70 T HN 1.533 nan 8.240 nan 0.000 0.531 71 G N 0.626 109.590 108.800 0.275 0.000 2.690 71 G HA2 0.624 4.579 3.960 -0.007 0.000 0.293 71 G HA3 0.624 4.579 3.960 -0.007 0.000 0.293 71 G C -2.212 172.892 174.900 0.341 0.000 1.399 71 G CA -0.932 44.321 45.100 0.255 0.000 0.890 71 G HN 0.223 nan 8.290 nan 0.000 0.485 72 F N 1.073 121.037 119.950 0.023 0.000 2.556 72 F HA 0.758 5.281 4.527 -0.007 0.000 0.314 72 F C -0.406 175.315 175.800 -0.132 0.000 1.106 72 F CA -0.642 57.241 58.000 -0.196 0.000 0.911 72 F CB 2.470 41.314 39.000 -0.260 0.000 1.190 72 F HN 0.415 nan 8.300 nan 0.000 0.448 73 S N 3.942 119.178 115.700 -0.774 0.000 2.538 73 S HA 0.931 5.396 4.470 -0.007 0.000 0.288 73 S C -1.071 173.073 174.600 -0.760 0.000 1.108 73 S CA -0.593 57.285 58.200 -0.536 0.000 0.971 73 S CB 1.610 64.663 63.200 -0.246 0.000 1.041 73 S HN 0.929 nan 8.310 nan 0.000 0.483 74 A N 1.895 124.447 122.820 -0.446 0.000 2.498 74 A HA 0.823 5.139 4.320 -0.007 0.000 0.298 74 A C -0.586 176.978 177.584 -0.035 0.000 1.075 74 A CA -0.751 51.147 52.037 -0.230 0.000 0.714 74 A CB 1.367 20.293 19.000 -0.124 0.000 1.299 74 A HN 0.558 nan 8.150 nan 0.000 0.407 75 T N 1.901 116.484 114.554 0.048 0.000 2.770 75 T HA 0.563 4.908 4.350 -0.007 0.000 0.297 75 T C -0.178 174.694 174.700 0.286 0.000 0.997 75 T CA -0.175 61.999 62.100 0.124 0.000 0.949 75 T CB 0.234 69.139 68.868 0.062 0.000 0.941 75 T HN 1.447 nan 8.240 nan 0.000 0.457 76 V N 0.308 120.399 119.914 0.297 0.000 3.078 76 V HA 1.058 5.174 4.120 -0.007 0.000 0.311 76 V C -0.866 175.221 176.094 -0.011 0.000 1.138 76 V CA -1.466 60.982 62.300 0.246 0.000 1.007 76 V CB 1.788 33.705 31.823 0.155 0.000 1.045 76 V HN 0.944 nan 8.190 nan 0.000 0.432 77 A N 1.349 124.007 122.820 -0.270 0.000 2.422 77 A HA 0.964 5.280 4.320 -0.007 0.000 0.302 77 A C -0.426 177.030 177.584 -0.214 0.000 1.041 77 A CA -0.119 51.635 52.037 -0.472 0.000 0.708 77 A CB 1.961 20.304 19.000 -1.095 0.000 1.257 77 A HN 1.770 nan 8.150 nan 0.000 0.414 78 T N 0.113 114.476 114.554 -0.318 0.000 2.830 78 T HA 0.411 4.757 4.350 -0.007 0.000 0.322 78 T C -0.510 173.690 174.700 -0.833 0.000 1.501 78 T CA -0.261 61.532 62.100 -0.511 0.000 1.036 78 T CB 1.405 70.182 68.868 -0.152 0.000 1.379 78 T HN 0.602 nan 8.240 nan 0.000 0.493 79 E N 0.827 120.178 120.200 -1.414 0.000 2.481 79 E HA 0.321 4.667 4.350 -0.007 0.000 0.198 79 E C -0.310 176.046 176.600 -0.407 0.000 1.027 79 E CA -0.003 55.874 56.400 -0.871 0.000 0.900 79 E CB 0.993 30.073 29.700 -1.034 0.000 0.993 79 E HN 0.276 nan 8.360 nan 0.000 0.482 80 V N 1.938 121.686 119.914 -0.275 0.000 2.735 80 V HA 0.183 4.299 4.120 -0.007 0.000 0.310 80 V C -0.312 175.759 176.094 -0.038 0.000 1.061 80 V CA -1.311 60.945 62.300 -0.073 0.000 0.913 80 V CB 1.982 33.836 31.823 0.052 0.000 1.005 80 V HN 0.119 nan 8.190 nan 0.000 0.428 81 N N 2.230 120.925 118.700 -0.009 0.000 2.468 81 N HA 0.327 5.063 4.740 -0.007 0.000 0.265 81 N C -0.106 175.436 175.510 0.055 0.000 1.199 81 N CA 0.333 53.397 53.050 0.023 0.000 0.928 81 N CB 1.311 39.817 38.487 0.033 0.000 1.059 81 N HN 0.845 nan 8.380 nan 0.000 0.467 82 T N -0.733 113.860 114.554 0.065 0.000 2.787 82 T HA 0.655 5.000 4.350 -0.007 0.000 0.297 82 T C -1.247 173.461 174.700 0.013 0.000 1.221 82 T CA -0.656 61.482 62.100 0.064 0.000 1.006 82 T CB 0.811 69.735 68.868 0.092 0.000 1.328 82 T HN 0.495 nan 8.240 nan 0.000 0.509 83 S N 1.119 116.779 115.700 -0.067 0.000 2.569 83 S HA 0.809 5.275 4.470 -0.007 0.000 0.280 83 S C -1.342 173.103 174.600 -0.258 0.000 1.111 83 S CA -0.827 57.200 58.200 -0.288 0.000 0.887 83 S CB 1.180 64.011 63.200 -0.615 0.000 1.095 83 S HN 0.696 nan 8.310 nan 0.000 0.476 84 I N 1.821 122.178 120.570 -0.356 0.000 2.439 84 I HA 0.317 4.483 4.170 -0.007 0.000 0.285 84 I C -0.189 175.659 176.117 -0.447 0.000 1.021 84 I CA -0.557 60.475 61.300 -0.446 0.000 1.091 84 I CB 1.975 39.693 38.000 -0.469 0.000 1.242 84 I HN 0.634 nan 8.210 nan 0.000 0.439 85 Q N 5.535 125.087 119.800 -0.413 0.000 2.327 85 Q HA 0.475 4.811 4.340 -0.007 0.000 0.254 85 Q C -0.942 174.815 176.000 -0.405 0.000 0.952 85 Q CA -0.355 55.241 55.803 -0.344 0.000 0.884 85 Q CB 1.923 30.515 28.738 -0.242 0.000 1.224 85 Q HN 0.473 nan 8.270 nan 0.000 0.422 86 I N 2.834 123.168 120.570 -0.395 0.000 2.355 86 I HA 0.320 4.485 4.170 -0.007 0.000 0.288 86 I C -0.118 175.849 176.117 -0.250 0.000 0.999 86 I CA -0.243 60.805 61.300 -0.420 0.000 1.163 86 I CB 0.875 38.495 38.000 -0.634 0.000 1.316 86 I HN 0.287 nan 8.210 nan 0.000 0.454 87 R N 3.309 123.701 120.500 -0.179 0.000 2.711 87 R HA 0.615 4.951 4.340 -0.007 0.000 0.284 87 R C -0.589 175.662 176.300 -0.083 0.000 0.968 87 R CA -0.889 55.138 56.100 -0.122 0.000 0.924 87 R CB 2.333 32.579 30.300 -0.090 0.000 1.162 87 R HN 0.568 nan 8.270 nan 0.000 0.465 88 S N 0.568 116.205 115.700 -0.105 0.000 2.541 88 S HA 0.195 4.661 4.470 -0.007 0.000 0.283 88 S C 0.154 174.748 174.600 -0.011 0.000 1.196 88 S CA -0.165 57.981 58.200 -0.089 0.000 1.062 88 S CB 0.476 63.523 63.200 -0.256 0.000 1.009 88 S HN 0.711 nan 8.310 nan 0.000 0.502 89 D N 0.589 121.035 120.400 0.076 0.000 3.031 89 D HA -0.177 4.459 4.640 -0.007 0.000 0.180 89 D C 0.238 176.579 176.300 0.069 0.000 1.571 89 D CA 2.108 56.170 54.000 0.104 0.000 2.057 89 D CB -1.568 39.296 40.800 0.106 0.000 1.356 89 D HN 0.844 nan 8.370 nan 0.000 0.442 90 S N -1.671 114.053 115.700 0.039 0.000 2.636 90 S HA 0.526 4.992 4.470 -0.007 0.000 0.268 90 S C -2.848 171.758 174.600 0.010 0.000 1.159 90 S CA -0.765 57.452 58.200 0.029 0.000 0.815 90 S CB 2.396 65.611 63.200 0.024 0.000 1.130 90 S HN -0.221 nan 8.310 nan 0.000 0.471 91 P HA 0.007 nan 4.420 nan 0.000 0.221 91 P C 1.086 178.376 177.300 -0.017 0.000 1.145 91 P CA 1.785 64.881 63.100 -0.007 0.000 0.795 91 P CB -0.241 31.460 31.700 0.001 0.000 0.775 92 T N -5.202 109.345 114.554 -0.011 0.000 3.134 92 T HA 0.391 4.737 4.350 -0.007 0.000 0.260 92 T C 1.009 175.697 174.700 -0.020 0.000 1.027 92 T CA -0.287 61.803 62.100 -0.016 0.000 0.913 92 T CB -0.301 68.562 68.868 -0.009 0.000 1.046 92 T HN -0.033 nan 8.240 nan 0.000 0.553 93 G N 1.139 109.926 108.800 -0.022 0.000 2.553 93 G HA2 0.431 4.387 3.960 -0.007 0.000 0.278 93 G HA3 0.431 4.387 3.960 -0.007 0.000 0.278 93 G C -0.238 174.630 174.900 -0.053 0.000 1.349 93 G CA -0.650 44.433 45.100 -0.029 0.000 1.037 93 G HN 0.280 nan 8.290 nan 0.000 0.508 94 T N 0.471 114.982 114.554 -0.072 0.000 2.871 94 T HA 0.077 4.422 4.350 -0.007 0.000 0.296 94 T C 0.342 174.979 174.700 -0.104 0.000 0.998 94 T CA 0.007 62.052 62.100 -0.091 0.000 1.162 94 T CB 0.708 69.503 68.868 -0.122 0.000 0.947 94 T HN 0.352 nan 8.240 nan 0.000 0.536 95 L N 5.809 126.977 121.223 -0.092 0.000 2.407 95 L HA 0.208 4.544 4.340 -0.007 0.000 0.282 95 L C 0.903 177.706 176.870 -0.111 0.000 1.110 95 L CA 0.275 55.054 54.840 -0.101 0.000 0.863 95 L CB -0.338 41.673 42.059 -0.081 0.000 1.207 95 L HN 0.693 nan 8.230 nan 0.000 0.454 96 L N 4.722 125.862 121.223 -0.139 0.000 2.131 96 L HA 0.298 4.634 4.340 -0.007 0.000 0.206 96 L C 1.188 177.998 176.870 -0.101 0.000 1.087 96 L CA 0.687 55.446 54.840 -0.135 0.000 0.767 96 L CB -0.637 41.323 42.059 -0.164 0.000 0.917 96 L HN 0.831 nan 8.230 nan 0.000 0.441 97 G N -1.525 107.201 108.800 -0.123 0.000 2.349 97 G HA2 0.399 4.355 3.960 -0.007 0.000 0.294 97 G HA3 0.399 4.355 3.960 -0.007 0.000 0.294 97 G C -1.464 173.344 174.900 -0.153 0.000 1.380 97 G CA -0.515 44.527 45.100 -0.097 0.000 0.811 97 G HN -0.235 nan 8.290 nan 0.000 0.519 98 T N 0.422 114.909 114.554 -0.111 0.000 2.879 98 T HA 0.520 4.866 4.350 -0.007 0.000 0.290 98 T C -0.996 173.604 174.700 -0.167 0.000 0.993 98 T CA -0.371 61.604 62.100 -0.209 0.000 0.975 98 T CB 1.750 70.489 68.868 -0.216 0.000 0.981 98 T HN 0.617 nan 8.240 nan 0.000 0.439 99 L N 4.218 125.299 121.223 -0.236 0.000 2.257 99 L HA 0.506 4.841 4.340 -0.007 0.000 0.290 99 L C -1.377 175.354 176.870 -0.231 0.000 1.044 99 L CA -0.438 54.344 54.840 -0.096 0.000 0.810 99 L CB -0.008 42.065 42.059 0.022 0.000 1.193 99 L HN 0.593 nan 8.230 nan 0.000 0.425 100 Y N 4.211 124.515 120.300 0.006 0.000 2.327 100 Y HA 0.501 5.047 4.550 -0.007 0.000 0.336 100 Y C -0.063 175.844 175.900 0.012 0.000 1.035 100 Y CA -0.418 57.684 58.100 0.004 0.000 1.165 100 Y CB 1.471 39.930 38.460 -0.002 0.000 1.181 100 Y HN 0.257 nan 8.280 nan 0.000 0.494 101 V N 4.224 124.202 119.914 0.106 0.000 2.350 101 V HA 0.333 4.449 4.120 -0.007 0.000 0.285 101 V C -0.309 175.817 176.094 0.053 0.000 1.014 101 V CA -0.913 61.428 62.300 0.069 0.000 0.831 101 V CB 1.046 32.899 31.823 0.050 0.000 1.000 101 V HN 0.859 nan 8.190 nan 0.000 0.433 102 S N 3.018 118.739 115.700 0.034 0.000 2.693 102 S HA 0.497 4.962 4.470 -0.007 0.000 0.276 102 S C 0.415 174.984 174.600 -0.051 0.000 1.192 102 S CA -0.500 57.699 58.200 -0.001 0.000 0.994 102 S CB 1.476 64.675 63.200 -0.001 0.000 1.012 102 S HN 0.774 nan 8.310 nan 0.000 0.550 103 S N 0.611 116.260 115.700 -0.085 0.000 2.593 103 S HA 0.049 4.515 4.470 -0.007 0.000 0.300 103 S C 1.339 175.855 174.600 -0.140 0.000 1.267 103 S CA 0.234 58.342 58.200 -0.154 0.000 1.065 103 S CB -0.260 62.841 63.200 -0.165 0.000 0.807 103 S HN 0.994 nan 8.310 nan 0.000 0.499 104 T N 1.920 116.362 114.554 -0.186 0.000 3.086 104 T HA 0.426 4.772 4.350 -0.007 0.000 0.250 104 T C 1.449 176.051 174.700 -0.163 0.000 1.074 104 T CA 0.598 62.606 62.100 -0.153 0.000 0.988 104 T CB -0.085 68.683 68.868 -0.167 0.000 0.988 104 T HN 1.561 nan 8.240 nan 0.000 0.530 105 G N 0.789 109.464 108.800 -0.208 0.000 2.259 105 G HA2 -0.115 3.841 3.960 -0.007 0.000 0.217 105 G HA3 -0.115 3.841 3.960 -0.007 0.000 0.217 105 G C 0.221 174.983 174.900 -0.230 0.000 1.001 105 G CA 0.269 45.259 45.100 -0.183 0.000 0.627 105 G HN 1.641 nan 8.290 nan 0.000 0.501 106 S N -1.919 113.601 115.700 -0.299 0.000 2.587 106 S HA 0.488 4.954 4.470 -0.007 0.000 0.269 106 S C 0.102 174.461 174.600 -0.402 0.000 1.154 106 S CA 0.239 58.239 58.200 -0.334 0.000 0.824 106 S CB -0.061 63.056 63.200 -0.138 0.000 1.118 106 S HN 0.593 nan 8.310 nan 0.000 0.462 107 W N 1.436 122.659 121.300 -0.129 0.000 2.611 107 W HA 0.188 4.843 4.660 -0.008 0.000 0.251 107 W C 1.310 177.697 176.519 -0.220 0.000 1.265 107 W CA 0.548 57.787 57.345 -0.177 0.000 1.295 107 W CB -0.277 29.102 29.460 -0.134 0.000 1.129 107 W HN 0.728 nan 8.180 nan 0.000 0.630 108 N N -1.694 117.016 118.700 0.017 0.000 2.177 108 N HA 0.047 4.783 4.740 -0.007 0.000 0.218 108 N C -0.416 175.105 175.510 0.019 0.000 1.182 108 N CA 0.037 53.124 53.050 0.062 0.000 0.882 108 N CB 0.662 39.241 38.487 0.152 0.000 1.052 108 N HN -0.248 nan 8.380 nan 0.000 0.519 109 T N 1.060 115.533 114.554 -0.135 0.000 2.811 109 T HA 0.218 4.563 4.350 -0.007 0.000 0.309 109 T C -0.672 173.920 174.700 -0.180 0.000 1.005 109 T CA -0.178 61.874 62.100 -0.080 0.000 0.955 109 T CB -0.126 68.688 68.868 -0.090 0.000 0.970 109 T HN 0.039 nan 8.240 nan 0.000 0.496 110 Y N 2.728 123.034 120.300 0.010 0.000 2.301 110 Y HA 0.371 4.919 4.550 -0.004 0.000 0.325 110 Y C 1.008 176.910 175.900 0.003 0.000 1.203 110 Y CA -0.544 57.565 58.100 0.015 0.000 1.255 110 Y CB 0.928 39.403 38.460 0.025 0.000 1.232 110 Y HN 0.534 nan 8.280 nan 0.000 0.501 111 N N 0.079 118.857 118.700 0.130 0.000 2.287 111 N HA 0.268 5.004 4.740 -0.007 0.000 0.289 111 N C -1.672 173.882 175.510 0.072 0.000 1.066 111 N CA -0.530 52.561 53.050 0.068 0.000 0.841 111 N CB 1.177 39.675 38.487 0.018 0.000 1.599 111 N HN 0.548 nan 8.380 nan 0.000 0.476 112 T N 1.909 116.490 114.554 0.045 0.000 2.814 112 T HA 0.257 4.603 4.350 -0.007 0.000 0.297 112 T C -0.149 174.556 174.700 0.008 0.000 0.956 112 T CA -0.128 61.982 62.100 0.017 0.000 1.123 112 T CB 0.704 69.571 68.868 -0.001 0.000 0.902 112 T HN 0.170 nan 8.240 nan 0.000 0.528 113 V N 3.409 123.322 119.914 -0.001 0.000 2.656 113 V HA 0.739 4.854 4.120 -0.007 0.000 0.307 113 V C -0.056 176.033 176.094 -0.008 0.000 1.051 113 V CA -0.946 61.361 62.300 0.011 0.000 0.893 113 V CB 2.184 34.029 31.823 0.036 0.000 0.999 113 V HN 1.027 nan 8.190 nan 0.000 0.426 114 S N 2.125 117.834 115.700 0.016 0.000 2.568 114 S HA 0.889 5.355 4.470 -0.007 0.000 0.293 114 S C -0.678 173.968 174.600 0.078 0.000 1.089 114 S CA -0.615 57.597 58.200 0.021 0.000 0.945 114 S CB 2.340 65.545 63.200 0.008 0.000 1.077 114 S HN 0.835 nan 8.310 nan 0.000 0.485 115 T N 1.173 115.799 114.554 0.119 0.000 2.864 115 T HA 0.469 4.814 4.350 -0.007 0.000 0.299 115 T C -1.291 173.483 174.700 0.123 0.000 1.166 115 T CA -0.900 61.273 62.100 0.120 0.000 1.007 115 T CB 1.043 69.988 68.868 0.129 0.000 1.219 115 T HN 0.909 nan 8.240 nan 0.000 0.506 116 N N 3.135 121.892 118.700 0.095 0.000 2.508 116 N HA 0.352 5.088 4.740 -0.007 0.000 0.264 116 N C -0.094 175.464 175.510 0.079 0.000 1.216 116 N CA -0.253 52.850 53.050 0.088 0.000 0.943 116 N CB 0.850 39.373 38.487 0.061 0.000 1.113 116 N HN 0.817 nan 8.380 nan 0.000 0.447 117 I N -3.192 117.429 120.570 0.084 0.000 3.145 117 I HA 0.466 4.632 4.170 -0.007 0.000 0.313 117 I C -0.023 176.104 176.117 0.018 0.000 1.122 117 I CA -1.221 60.104 61.300 0.042 0.000 0.987 117 I CB 2.048 40.088 38.000 0.067 0.000 1.236 117 I HN 0.560 nan 8.210 nan 0.000 0.453 118 S N 1.706 117.390 115.700 -0.026 0.000 2.572 118 S HA 0.158 4.623 4.470 -0.007 0.000 0.279 118 S C -0.042 174.522 174.600 -0.059 0.000 1.341 118 S CA -0.617 57.558 58.200 -0.042 0.000 1.043 118 S CB 0.743 63.903 63.200 -0.067 0.000 0.887 118 S HN 0.780 nan 8.310 nan 0.000 0.516 119 K N 1.799 122.175 120.400 -0.040 0.000 2.447 119 K HA 0.242 4.558 4.320 -0.007 0.000 0.281 119 K C -0.561 175.971 176.600 -0.113 0.000 1.031 119 K CA -0.121 56.142 56.287 -0.040 0.000 1.019 119 K CB 0.088 32.584 32.500 -0.007 0.000 0.918 119 K HN 0.745 nan 8.250 nan 0.000 0.476 120 I N 3.685 124.144 120.570 -0.186 0.000 2.509 120 I HA 0.355 4.521 4.170 -0.007 0.000 0.293 120 I C -0.748 175.273 176.117 -0.161 0.000 1.020 120 I CA -0.242 60.856 61.300 -0.336 0.000 1.088 120 I CB 2.036 39.578 38.000 -0.763 0.000 1.267 120 I HN 0.860 nan 8.210 nan 0.000 0.430 121 T N 2.609 117.150 114.554 -0.022 0.000 2.916 121 T HA 0.886 5.232 4.350 -0.007 0.000 0.292 121 T C 0.180 175.054 174.700 0.291 0.000 1.064 121 T CA -0.031 62.166 62.100 0.162 0.000 1.011 121 T CB 1.462 70.401 68.868 0.120 0.000 1.152 121 T HN 1.543 nan 8.240 nan 0.000 0.510 122 G N 0.075 109.036 108.800 0.268 0.000 2.642 122 G HA2 -0.036 3.920 3.960 -0.007 0.000 0.231 122 G HA3 -0.036 3.920 3.960 -0.007 0.000 0.231 122 G C -0.728 174.297 174.900 0.207 0.000 1.338 122 G CA -0.403 44.806 45.100 0.181 0.000 0.883 122 G HN 1.535 nan 8.290 nan 0.000 0.570 123 V N 2.551 122.429 119.914 -0.059 0.000 2.394 123 V HA 0.682 4.798 4.120 -0.007 0.000 0.282 123 V C 0.068 175.939 176.094 -0.373 0.000 1.031 123 V CA -0.366 61.878 62.300 -0.094 0.000 0.881 123 V CB 1.296 33.061 31.823 -0.097 0.000 0.982 123 V HN 0.819 nan 8.190 nan 0.000 0.451 124 H N 1.599 120.776 119.070 0.178 0.000 2.974 124 H HA 0.345 4.896 4.556 -0.007 0.000 0.366 124 H C -1.249 174.184 175.328 0.174 0.000 1.155 124 H CA -0.926 55.221 56.048 0.166 0.000 1.186 124 H CB 2.316 32.172 29.762 0.157 0.000 1.799 124 H HN 0.565 nan 8.280 nan 0.000 0.541 125 D N 1.635 122.182 120.400 0.245 0.000 2.382 125 D HA 0.134 4.769 4.640 -0.007 0.000 0.240 125 D C 0.369 176.823 176.300 0.258 0.000 1.146 125 D CA 0.204 54.336 54.000 0.219 0.000 0.897 125 D CB 0.984 41.878 40.800 0.157 0.000 1.197 125 D HN 0.228 nan 8.370 nan 0.000 0.432 126 I N 1.598 122.345 120.570 0.295 0.000 2.465 126 I HA 0.239 4.404 4.170 -0.007 0.000 0.291 126 I C -0.463 175.810 176.117 0.261 0.000 1.014 126 I CA -0.761 60.706 61.300 0.278 0.000 1.093 126 I CB 1.716 39.950 38.000 0.391 0.000 1.267 126 I HN 0.005 nan 8.210 nan 0.000 0.431 127 V N 6.879 126.868 119.914 0.126 0.000 2.409 127 V HA 0.428 4.544 4.120 -0.007 0.000 0.291 127 V C 0.108 176.186 176.094 -0.027 0.000 1.020 127 V CA -0.672 61.679 62.300 0.086 0.000 0.848 127 V CB 1.932 33.777 31.823 0.037 0.000 0.990 127 V HN 0.419 nan 8.190 nan 0.000 0.430 128 L N 5.374 126.591 121.223 -0.010 0.000 2.276 128 L HA 0.576 4.912 4.340 -0.007 0.000 0.286 128 L C -0.489 176.200 176.870 -0.302 0.000 1.061 128 L CA -0.555 54.123 54.840 -0.270 0.000 0.807 128 L CB 1.486 43.360 42.059 -0.309 0.000 1.177 128 L HN 0.370 nan 8.230 nan 0.000 0.429 129 V N 3.607 123.262 119.914 -0.431 0.000 2.409 129 V HA 0.401 4.516 4.120 -0.007 0.000 0.291 129 V C -0.341 175.519 176.094 -0.390 0.000 1.020 129 V CA -0.464 61.681 62.300 -0.258 0.000 0.848 129 V CB 1.324 33.061 31.823 -0.144 0.000 0.990 129 V HN 0.369 nan 8.190 nan 0.000 0.430 130 F N 2.372 122.294 119.950 -0.048 0.000 2.421 130 F HA 0.368 4.890 4.527 -0.007 0.000 0.337 130 F C 1.440 177.220 175.800 -0.034 0.000 1.105 130 F CA -0.311 57.665 58.000 -0.040 0.000 1.049 130 F CB 2.139 41.128 39.000 -0.019 0.000 1.139 130 F HN 0.555 nan 8.300 nan 0.000 0.479 131 S N 0.663 116.432 115.700 0.116 0.000 2.575 131 S HA 0.595 5.061 4.470 -0.007 0.000 0.215 131 S C 0.499 175.156 174.600 0.095 0.000 0.966 131 S CA 0.226 58.469 58.200 0.071 0.000 0.911 131 S CB -0.296 62.915 63.200 0.018 0.000 0.780 131 S HN 1.047 nan 8.310 nan 0.000 0.514 132 G N 1.211 110.094 108.800 0.140 0.000 2.315 132 G HA2 0.399 4.355 3.960 -0.007 0.000 0.294 132 G HA3 0.399 4.355 3.960 -0.007 0.000 0.294 132 G C -3.574 171.400 174.900 0.123 0.000 1.300 132 G CA -0.890 44.276 45.100 0.111 0.000 0.843 132 G HN 0.044 nan 8.290 nan 0.000 0.527 133 P HA 0.459 nan 4.420 nan 0.000 0.271 133 P C -0.613 176.831 177.300 0.239 0.000 1.220 133 P CA -0.005 63.151 63.100 0.092 0.000 0.768 133 P CB 1.812 33.564 31.700 0.087 0.000 0.848 134 V N 3.353 123.366 119.914 0.165 0.000 3.023 134 V HA 0.333 4.449 4.120 -0.007 0.000 0.294 134 V C -1.578 174.590 176.094 0.124 0.000 1.324 134 V CA -0.810 61.626 62.300 0.227 0.000 0.979 134 V CB 2.387 34.351 31.823 0.235 0.000 1.093 134 V HN 0.380 nan 8.190 nan 0.000 0.434 135 N N 3.484 122.286 118.700 0.171 0.000 2.438 135 N HA 0.657 5.393 4.740 -0.007 0.000 0.282 135 N C -0.885 174.798 175.510 0.288 0.000 1.037 135 N CA -0.175 52.976 53.050 0.169 0.000 0.942 135 N CB 1.928 40.524 38.487 0.181 0.000 1.136 135 N HN 0.535 nan 8.380 nan 0.000 0.481 136 V N 1.655 121.753 119.914 0.306 0.000 2.444 136 V HA 0.177 4.293 4.120 -0.007 0.000 0.294 136 V C 0.920 177.195 176.094 0.303 0.000 1.022 136 V CA -0.716 61.796 62.300 0.353 0.000 0.850 136 V CB 1.866 33.920 31.823 0.386 0.000 0.992 136 V HN 0.588 nan 8.190 nan 0.000 0.426 137 D N 3.746 124.287 120.400 0.234 0.000 2.202 137 D HA 0.038 4.674 4.640 -0.007 0.000 0.214 137 D C 0.527 176.848 176.300 0.035 0.000 0.967 137 D CA 1.359 55.375 54.000 0.025 0.000 0.871 137 D CB 0.620 41.270 40.800 -0.250 0.000 1.020 137 D HN 0.852 nan 8.370 nan 0.000 0.474 138 N N -2.192 116.533 118.700 0.041 0.000 3.106 138 N HA 0.371 5.107 4.740 -0.007 0.000 0.253 138 N C -1.302 174.204 175.510 -0.008 0.000 1.506 138 N CA -0.735 52.264 53.050 -0.085 0.000 0.876 138 N CB 1.510 39.904 38.487 -0.156 0.000 1.452 138 N HN 0.086 nan 8.380 nan 0.000 0.542 139 F N -1.816 118.022 119.950 -0.186 0.000 2.741 139 F HA 0.826 5.351 4.527 -0.003 0.000 0.313 139 F C -1.713 173.881 175.800 -0.343 0.000 1.153 139 F CA -0.985 56.786 58.000 -0.380 0.000 0.931 139 F CB 1.472 40.156 39.000 -0.527 0.000 1.335 139 F HN 0.565 nan 8.300 nan 0.000 0.460 140 I N 0.903 121.325 120.570 -0.247 0.000 2.882 140 I HA 0.536 4.702 4.170 -0.007 0.000 0.298 140 I C -1.900 174.065 176.117 -0.253 0.000 1.462 140 I CA -0.672 60.541 61.300 -0.146 0.000 1.000 140 I CB 2.111 40.067 38.000 -0.073 0.000 1.340 140 I HN 0.662 nan 8.210 nan 0.000 0.462 141 F N 3.343 123.357 119.950 0.108 0.000 2.440 141 F HA 0.591 5.113 4.527 -0.008 0.000 0.328 141 F C 0.433 176.436 175.800 0.339 0.000 1.070 141 F CA -0.383 57.752 58.000 0.225 0.000 1.011 141 F CB 1.982 41.127 39.000 0.241 0.000 1.226 141 F HN 0.401 nan 8.300 nan 0.000 0.491 142 S N 0.985 117.011 115.700 0.545 0.000 2.482 142 S HA 0.628 5.093 4.470 -0.007 0.000 0.303 142 S C -0.658 174.217 174.600 0.459 0.000 1.091 142 S CA -1.232 57.224 58.200 0.425 0.000 1.057 142 S CB 1.597 64.931 63.200 0.225 0.000 1.031 142 S HN 0.734 nan 8.310 nan 0.000 0.485 143 R N 1.371 122.016 120.500 0.242 0.000 2.594 143 R HA 0.448 4.783 4.340 -0.007 0.000 0.272 143 R C 0.025 176.377 176.300 0.088 0.000 1.074 143 R CA -0.369 55.761 56.100 0.050 0.000 1.105 143 R CB 0.089 30.169 30.300 -0.366 0.000 1.008 143 R HN 0.715 nan 8.270 nan 0.000 0.472 144 S N 1.571 117.328 115.700 0.094 0.000 2.584 144 S HA 0.119 4.584 4.470 -0.007 0.000 0.270 144 S C 0.110 174.723 174.600 0.022 0.000 1.346 144 S CA -0.790 57.450 58.200 0.066 0.000 1.018 144 S CB 1.406 64.648 63.200 0.069 0.000 0.899 144 S HN 0.660 nan 8.310 nan 0.000 0.542 145 S N 0.000 115.713 115.700 0.022 0.000 2.498 145 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 145 S CA 0.000 58.205 58.200 0.009 0.000 1.107 145 S CB 0.000 63.207 63.200 0.012 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517