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 1uy2_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 S 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 0.000 174.582 174.600 -0.030 0.000 1.055 14 S CA 0.000 58.156 58.200 -0.073 0.000 1.107 14 S CB 0.000 63.126 63.200 -0.124 0.000 0.593 15 P HA 0.295 nan 4.420 nan 0.000 0.266 15 P C 0.705 178.014 177.300 0.015 0.000 1.195 15 P CA -0.396 62.706 63.100 0.004 0.000 0.768 15 P CB 0.353 32.058 31.700 0.009 0.000 0.838 16 I N 1.397 121.972 120.570 0.008 0.000 2.676 16 I HA -0.082 4.084 4.170 -0.007 0.000 0.259 16 I C 1.048 177.176 176.117 0.019 0.000 1.194 16 I CA 0.987 62.294 61.300 0.012 0.000 1.473 16 I CB -0.170 37.832 38.000 0.004 0.000 1.096 16 I HN 0.437 nan 8.210 nan 0.000 0.443 17 R N -0.787 119.721 120.500 0.013 0.000 2.734 17 R HA 0.742 5.077 4.340 -0.007 0.000 0.271 17 R C -0.914 175.382 176.300 -0.006 0.000 1.021 17 R CA -0.994 55.109 56.100 0.005 0.000 0.893 17 R CB 1.456 31.750 30.300 -0.009 0.000 1.244 17 R HN -0.110 nan 8.270 nan 0.000 0.464 18 R N -0.163 120.318 120.500 -0.032 0.000 2.716 18 R HA 0.183 4.519 4.340 -0.007 0.000 0.271 18 R C -1.929 174.297 176.300 -0.123 0.000 1.028 18 R CA -0.961 55.105 56.100 -0.055 0.000 0.883 18 R CB 1.955 32.237 30.300 -0.031 0.000 1.250 18 R HN 0.734 nan 8.270 nan 0.000 0.465 19 D N 0.574 120.902 120.400 -0.120 0.000 2.225 19 D HA 0.302 4.938 4.640 -0.007 0.000 0.248 19 D C 0.568 176.700 176.300 -0.281 0.000 1.096 19 D CA -0.064 53.840 54.000 -0.160 0.000 0.863 19 D CB 2.018 42.793 40.800 -0.042 0.000 1.156 19 D HN 0.592 nan 8.370 nan 0.000 0.450 20 A N 3.443 125.895 122.820 -0.613 0.000 2.015 20 A HA -0.099 4.217 4.320 -0.007 0.000 0.219 20 A C 1.107 178.367 177.584 -0.539 0.000 1.163 20 A CA 0.819 52.373 52.037 -0.805 0.000 0.646 20 A CB -0.456 17.584 19.000 -1.600 0.000 0.806 20 A HN 0.537 nan 8.150 nan 0.000 0.448 21 F N -0.073 119.909 119.950 0.053 0.000 2.916 21 F HA 0.463 4.986 4.527 -0.007 0.000 0.294 21 F C 0.740 176.560 175.800 0.032 0.000 1.189 21 F CA -0.056 57.989 58.000 0.076 0.000 1.369 21 F CB -0.031 39.008 39.000 0.066 0.000 0.961 21 F HN 0.055 nan 8.300 nan 0.000 0.508 22 S N 0.048 115.797 115.700 0.082 0.000 2.564 22 S HA 0.566 5.032 4.470 -0.007 0.000 0.274 22 S C -0.528 174.051 174.600 -0.035 0.000 1.124 22 S CA -0.757 57.462 58.200 0.031 0.000 0.869 22 S CB 1.049 64.259 63.200 0.017 0.000 1.105 22 S HN 0.012 nan 8.310 nan 0.000 0.472 23 I N 3.346 123.879 120.570 -0.061 0.000 2.826 23 I HA 0.060 4.225 4.170 -0.007 0.000 0.295 23 I C -0.089 175.908 176.117 -0.200 0.000 1.213 23 I CA 0.848 62.068 61.300 -0.132 0.000 1.436 23 I CB -0.437 37.497 38.000 -0.110 0.000 1.348 23 I HN 0.546 nan 8.210 nan 0.000 0.570 24 I N 6.444 126.786 120.570 -0.380 0.000 2.362 24 I HA 0.182 4.348 4.170 -0.007 0.000 0.289 24 I C 0.302 176.054 176.117 -0.609 0.000 0.994 24 I CA -0.760 60.224 61.300 -0.527 0.000 1.158 24 I CB 1.376 38.894 38.000 -0.803 0.000 1.315 24 I HN 0.406 nan 8.210 nan 0.000 0.451 25 E N 4.834 124.857 120.200 -0.296 0.000 2.259 25 E HA 0.193 4.539 4.350 -0.007 0.000 0.281 25 E C 0.720 177.314 176.600 -0.010 0.000 1.037 25 E CA -0.141 56.171 56.400 -0.148 0.000 0.854 25 E CB 1.751 31.423 29.700 -0.047 0.000 1.051 25 E HN 0.755 nan 8.360 nan 0.000 0.409 26 A N 4.413 127.284 122.820 0.085 0.000 1.940 26 A HA -0.216 4.100 4.320 -0.007 0.000 0.219 26 A C 1.741 179.653 177.584 0.545 0.000 1.176 26 A CA 1.506 53.802 52.037 0.432 0.000 0.631 26 A CB -0.289 18.982 19.000 0.453 0.000 0.814 26 A HN 0.634 nan 8.150 nan 0.000 0.446 27 E N 0.952 121.352 120.200 0.334 0.000 2.409 27 E HA -0.155 4.191 4.350 -0.007 0.000 0.198 27 E C 0.135 176.855 176.600 0.200 0.000 1.024 27 E CA 0.917 57.503 56.400 0.309 0.000 0.861 27 E CB -0.442 29.359 29.700 0.168 0.000 0.788 27 E HN 0.738 nan 8.360 nan 0.000 0.521 28 E N 1.131 121.448 120.200 0.195 0.000 2.364 28 E HA 0.114 4.460 4.350 -0.007 0.000 0.270 28 E C -0.703 175.971 176.600 0.123 0.000 1.398 28 E CA -0.514 55.926 56.400 0.067 0.000 1.721 28 E CB -0.317 29.419 29.700 0.059 0.000 1.525 28 E HN 0.363 nan 8.360 nan 0.000 0.446 29 Y N -1.878 118.451 120.300 0.048 0.000 2.326 29 Y HA 0.326 4.874 4.550 -0.003 0.000 0.324 29 Y C 0.590 176.382 175.900 -0.180 0.000 1.291 29 Y CA -0.715 57.194 58.100 -0.318 0.000 1.348 29 Y CB 0.478 38.643 38.460 -0.492 0.000 1.294 29 Y HN -0.183 nan 8.280 nan 0.000 0.525 30 N N -0.336 118.324 118.700 -0.067 0.000 2.454 30 N HA 0.132 4.868 4.740 -0.007 0.000 0.177 30 N C -0.846 174.703 175.510 0.064 0.000 1.049 30 N CA 0.697 53.727 53.050 -0.034 0.000 0.887 30 N CB 0.478 38.966 38.487 0.002 0.000 1.095 30 N HN 0.729 nan 8.380 nan 0.000 0.446 31 S N -1.815 113.992 115.700 0.178 0.000 2.565 31 S HA 0.623 5.089 4.470 -0.007 0.000 0.269 31 S C -0.994 173.683 174.600 0.128 0.000 1.153 31 S CA -0.816 57.489 58.200 0.175 0.000 0.835 31 S CB 2.288 65.534 63.200 0.076 0.000 1.122 31 S HN -0.075 nan 8.310 nan 0.000 0.462 32 T N 0.334 114.927 114.554 0.066 0.000 2.889 32 T HA 0.456 4.802 4.350 -0.007 0.000 0.315 32 T C -0.022 174.673 174.700 -0.009 0.000 1.291 32 T CA -0.323 61.747 62.100 -0.050 0.000 1.028 32 T CB 1.294 70.014 68.868 -0.247 0.000 1.235 32 T HN 0.827 nan 8.240 nan 0.000 0.491 33 N N 1.681 120.375 118.700 -0.011 0.000 2.467 33 N HA 0.077 4.813 4.740 -0.007 0.000 0.184 33 N C 0.530 176.034 175.510 -0.010 0.000 1.106 33 N CA -0.029 53.021 53.050 -0.001 0.000 0.892 33 N CB 0.090 38.582 38.487 0.009 0.000 0.969 33 N HN 0.296 nan 8.380 nan 0.000 0.454 34 S N -0.465 115.214 115.700 -0.034 0.000 2.523 34 S HA 0.278 4.744 4.470 -0.007 0.000 0.275 34 S C 0.578 175.162 174.600 -0.028 0.000 1.281 34 S CA -0.593 57.583 58.200 -0.041 0.000 1.050 34 S CB 0.572 63.721 63.200 -0.086 0.000 0.937 34 S HN 0.289 nan 8.310 nan 0.000 0.492 35 S N 2.647 118.335 115.700 -0.020 0.000 2.556 35 S HA 0.047 4.513 4.470 -0.007 0.000 0.216 35 S C 1.530 176.116 174.600 -0.023 0.000 0.970 35 S CA 0.486 58.676 58.200 -0.016 0.000 0.912 35 S CB 0.231 63.424 63.200 -0.012 0.000 0.790 35 S HN 0.938 nan 8.310 nan 0.000 0.504 36 T N -0.966 113.573 114.554 -0.026 0.000 2.964 36 T HA 0.332 4.678 4.350 -0.007 0.000 0.249 36 T C 0.547 175.244 174.700 -0.005 0.000 1.000 36 T CA -0.367 61.720 62.100 -0.021 0.000 0.992 36 T CB -0.428 68.438 68.868 -0.003 0.000 1.087 36 T HN 0.248 nan 8.240 nan 0.000 0.489 37 L N 2.285 123.492 121.223 -0.026 0.000 2.559 37 L HA 0.214 4.550 4.340 -0.007 0.000 0.282 37 L C -0.511 176.375 176.870 0.027 0.000 1.232 37 L CA 0.268 55.091 54.840 -0.029 0.000 0.885 37 L CB 0.378 42.353 42.059 -0.140 0.000 1.131 37 L HN 0.334 nan 8.230 nan 0.000 0.498 38 Q N 3.301 123.158 119.800 0.096 0.000 2.413 38 Q HA 0.429 4.765 4.340 -0.007 0.000 0.276 38 Q C -1.164 174.925 176.000 0.147 0.000 1.099 38 Q CA -1.084 54.783 55.803 0.108 0.000 0.814 38 Q CB 2.727 31.514 28.738 0.081 0.000 1.379 38 Q HN 0.489 nan 8.270 nan 0.000 0.436 39 V N 3.455 123.454 119.914 0.142 0.000 2.508 39 V HA 0.215 4.331 4.120 -0.007 0.000 0.281 39 V C 0.175 176.344 176.094 0.125 0.000 1.041 39 V CA 0.117 62.503 62.300 0.143 0.000 1.016 39 V CB -0.119 31.777 31.823 0.122 0.000 0.984 39 V HN 0.550 nan 8.190 nan 0.000 0.478 40 I N 2.289 122.939 120.570 0.132 0.000 2.910 40 I HA 0.966 5.132 4.170 -0.007 0.000 0.310 40 I C 0.519 176.695 176.117 0.099 0.000 1.043 40 I CA -0.751 60.628 61.300 0.132 0.000 1.053 40 I CB 1.939 40.030 38.000 0.151 0.000 1.242 40 I HN 0.561 nan 8.210 nan 0.000 0.452 41 G N 1.141 109.995 108.800 0.090 0.000 2.451 41 G HA2 0.588 4.544 3.960 -0.007 0.000 0.303 41 G HA3 0.588 4.544 3.960 -0.007 0.000 0.303 41 G C -0.382 174.565 174.900 0.078 0.000 1.166 41 G CA -0.251 44.887 45.100 0.064 0.000 0.884 41 G HN 0.909 nan 8.290 nan 0.000 0.514 42 T N -1.210 113.360 114.554 0.027 0.000 2.942 42 T HA 0.559 4.905 4.350 -0.007 0.000 0.289 42 T C -1.852 172.863 174.700 0.026 0.000 1.044 42 T CA -1.622 60.484 62.100 0.010 0.000 1.023 42 T CB 2.235 70.968 68.868 -0.226 0.000 1.123 42 T HN 0.140 nan 8.240 nan 0.000 0.512 43 P HA -0.026 nan 4.420 nan 0.000 0.218 43 P C 0.656 177.968 177.300 0.020 0.000 1.146 43 P CA 0.881 64.016 63.100 0.057 0.000 0.813 43 P CB -0.007 31.746 31.700 0.088 0.000 0.778 44 N N -0.553 118.140 118.700 -0.011 0.000 2.320 44 N HA 0.058 4.794 4.740 -0.007 0.000 0.237 44 N C -0.255 175.242 175.510 -0.022 0.000 1.129 44 N CA -0.073 52.967 53.050 -0.017 0.000 0.854 44 N CB -0.773 37.697 38.487 -0.027 0.000 1.083 44 N HN -0.006 nan 8.380 nan 0.000 0.504 45 N N -0.309 118.382 118.700 -0.015 0.000 2.747 45 N HA -0.136 4.600 4.740 -0.007 0.000 0.249 45 N C 0.494 175.990 175.510 -0.023 0.000 1.107 45 N CA 1.049 54.093 53.050 -0.011 0.000 0.707 45 N CB -1.253 37.232 38.487 -0.004 0.000 1.054 45 N HN 0.402 nan 8.380 nan 0.000 0.555 46 G N -0.472 108.301 108.800 -0.046 0.000 2.525 46 G HA2 0.649 4.604 3.960 -0.007 0.000 0.287 46 G HA3 0.649 4.604 3.960 -0.007 0.000 0.287 46 G C 0.209 175.086 174.900 -0.039 0.000 1.350 46 G CA -0.459 44.606 45.100 -0.058 0.000 1.039 46 G HN 0.210 nan 8.290 nan 0.000 0.513 47 R N -1.924 118.556 120.500 -0.033 0.000 2.888 47 R HA 0.704 5.040 4.340 -0.007 0.000 0.266 47 R C -0.187 176.123 176.300 0.016 0.000 1.020 47 R CA -0.460 55.644 56.100 0.006 0.000 0.963 47 R CB 2.264 32.579 30.300 0.026 0.000 1.197 47 R HN 0.814 nan 8.270 nan 0.000 0.481 48 G N 0.402 109.247 108.800 0.075 0.000 2.706 48 G HA2 0.526 4.482 3.960 -0.007 0.000 0.307 48 G HA3 0.526 4.482 3.960 -0.007 0.000 0.307 48 G C -1.365 173.631 174.900 0.159 0.000 1.307 48 G CA -0.851 44.325 45.100 0.126 0.000 0.790 48 G HN 0.574 nan 8.290 nan 0.000 0.503 49 I N -1.740 118.932 120.570 0.169 0.000 2.530 49 I HA 0.948 5.114 4.170 -0.007 0.000 0.297 49 I C 0.269 176.410 176.117 0.041 0.000 1.011 49 I CA -0.879 60.489 61.300 0.114 0.000 1.107 49 I CB 1.958 40.012 38.000 0.090 0.000 1.285 49 I HN 0.916 nan 8.210 nan 0.000 0.436 50 G N 2.645 111.444 108.800 -0.002 0.000 2.846 50 G HA2 0.458 4.414 3.960 -0.007 0.000 0.299 50 G HA3 0.458 4.414 3.960 -0.007 0.000 0.299 50 G C -1.059 173.780 174.900 -0.102 0.000 1.242 50 G CA -0.879 44.136 45.100 -0.141 0.000 0.800 50 G HN 0.727 nan 8.290 nan 0.000 0.538 51 Y N -1.135 119.049 120.300 -0.195 0.000 3.491 51 Y HA -0.189 4.356 4.550 -0.009 0.000 0.215 51 Y C 0.799 176.587 175.900 -0.187 0.000 1.219 51 Y CA 0.273 58.256 58.100 -0.196 0.000 1.485 51 Y CB -1.815 36.556 38.460 -0.149 0.000 1.450 51 Y HN 0.320 nan 8.280 nan 0.000 0.603 52 I N 0.913 121.370 120.570 -0.188 0.000 2.472 52 I HA 0.194 4.360 4.170 -0.007 0.000 0.290 52 I C 0.568 176.607 176.117 -0.130 0.000 1.016 52 I CA -0.138 61.025 61.300 -0.228 0.000 1.348 52 I CB 1.115 38.826 38.000 -0.481 0.000 1.417 52 I HN 0.186 nan 8.210 nan 0.000 0.521 53 E N 3.597 123.750 120.200 -0.078 0.000 2.299 53 E HA 0.237 4.583 4.350 -0.007 0.000 0.265 53 E C -0.822 175.798 176.600 0.032 0.000 0.911 53 E CA -1.119 55.272 56.400 -0.015 0.000 0.789 53 E CB 1.439 31.135 29.700 -0.007 0.000 1.246 53 E HN 0.422 nan 8.360 nan 0.000 0.427 54 N N 0.206 118.936 118.700 0.049 0.000 2.292 54 N HA -0.029 4.707 4.740 -0.007 0.000 0.258 54 N C 0.770 176.314 175.510 0.057 0.000 1.261 54 N CA 1.983 55.072 53.050 0.065 0.000 0.845 54 N CB 0.287 38.803 38.487 0.048 0.000 1.064 54 N HN 0.737 nan 8.380 nan 0.000 0.471 55 G N 2.345 111.186 108.800 0.070 0.000 2.225 55 G HA2 -0.297 3.658 3.960 -0.007 0.000 0.254 55 G HA3 -0.297 3.658 3.960 -0.007 0.000 0.254 55 G C 0.025 174.968 174.900 0.071 0.000 0.988 55 G CA 0.125 45.257 45.100 0.054 0.000 0.625 55 G HN 0.740 nan 8.290 nan 0.000 0.527 56 N N 1.733 120.494 118.700 0.103 0.000 2.454 56 N HA 0.420 5.156 4.740 -0.007 0.000 0.254 56 N C 0.384 176.019 175.510 0.209 0.000 1.228 56 N CA 1.128 54.241 53.050 0.106 0.000 0.900 56 N CB 0.499 39.008 38.487 0.037 0.000 1.089 56 N HN 0.511 nan 8.380 nan 0.000 0.449 57 T N -1.613 113.019 114.554 0.130 0.000 2.887 57 T HA 0.593 4.939 4.350 -0.007 0.000 0.288 57 T C -0.509 174.252 174.700 0.103 0.000 1.021 57 T CA -0.778 61.400 62.100 0.130 0.000 1.000 57 T CB 1.555 70.455 68.868 0.054 0.000 1.034 57 T HN 0.065 nan 8.240 nan 0.000 0.467 58 V N 2.306 122.311 119.914 0.151 0.000 2.623 58 V HA 0.564 4.680 4.120 -0.007 0.000 0.304 58 V C -0.098 176.026 176.094 0.051 0.000 1.054 58 V CA -0.735 61.587 62.300 0.036 0.000 0.882 58 V CB 2.104 33.988 31.823 0.101 0.000 1.002 58 V HN 1.160 nan 8.190 nan 0.000 0.424 59 T N 4.370 118.881 114.554 -0.071 0.000 2.824 59 T HA 0.708 5.054 4.350 -0.007 0.000 0.280 59 T C -1.231 173.354 174.700 -0.193 0.000 0.995 59 T CA -0.253 61.845 62.100 -0.004 0.000 1.009 59 T CB 0.942 69.837 68.868 0.044 0.000 0.955 59 T HN 0.453 nan 8.240 nan 0.000 0.452 60 Y N 0.821 121.260 120.300 0.231 0.000 2.338 60 Y HA 0.436 4.980 4.550 -0.009 0.000 0.333 60 Y C 0.494 176.500 175.900 0.176 0.000 0.968 60 Y CA -0.957 57.290 58.100 0.245 0.000 1.123 60 Y CB 1.568 40.248 38.460 0.367 0.000 1.165 60 Y HN 0.531 nan 8.280 nan 0.000 0.452 61 S N 3.830 119.664 115.700 0.224 0.000 2.537 61 S HA 0.172 4.638 4.470 -0.007 0.000 0.275 61 S C -0.095 174.575 174.600 0.117 0.000 1.272 61 S CA -0.806 57.479 58.200 0.141 0.000 1.050 61 S CB 0.222 63.471 63.200 0.082 0.000 0.961 61 S HN 0.782 nan 8.310 nan 0.000 0.496 62 N N 1.182 119.937 118.700 0.091 0.000 2.696 62 N HA -0.133 4.603 4.740 -0.007 0.000 0.256 62 N C -0.989 174.519 175.510 -0.004 0.000 1.031 62 N CA 0.451 53.524 53.050 0.038 0.000 0.730 62 N CB -1.070 37.427 38.487 0.016 0.000 0.894 62 N HN 0.436 nan 8.380 nan 0.000 0.544 63 I N 0.494 121.053 120.570 -0.017 0.000 2.416 63 I HA 0.106 4.272 4.170 -0.007 0.000 0.288 63 I C 0.908 176.767 176.117 -0.430 0.000 1.051 63 I CA -0.328 60.817 61.300 -0.257 0.000 1.375 63 I CB 0.898 38.675 38.000 -0.373 0.000 1.407 63 I HN 0.062 nan 8.210 nan 0.000 0.516 64 D N 5.854 125.990 120.400 -0.440 0.000 2.359 64 D HA 0.210 4.846 4.640 -0.007 0.000 0.230 64 D C 0.384 176.390 176.300 -0.490 0.000 1.118 64 D CA -0.264 53.557 54.000 -0.297 0.000 0.844 64 D CB 0.474 41.198 40.800 -0.127 0.000 1.059 64 D HN 0.275 nan 8.370 nan 0.000 0.493 65 F N 2.247 122.144 119.950 -0.088 0.000 2.797 65 F HA 0.220 4.744 4.527 -0.005 0.000 0.302 65 F C 2.130 178.069 175.800 0.231 0.000 1.130 65 F CA 0.314 58.270 58.000 -0.074 0.000 1.387 65 F CB -0.043 38.907 39.000 -0.084 0.000 1.107 65 F HN 0.598 nan 8.300 nan 0.000 0.577 66 G N 1.190 110.169 108.800 0.297 0.000 2.672 66 G HA2 -0.440 3.516 3.960 -0.007 0.000 0.324 66 G HA3 -0.440 3.516 3.960 -0.007 0.000 0.324 66 G C 1.274 176.311 174.900 0.229 0.000 1.286 66 G CA 0.898 46.151 45.100 0.254 0.000 1.004 66 G HN 0.477 nan 8.290 nan 0.000 0.548 67 S N 0.477 116.287 115.700 0.184 0.000 2.603 67 S HA 0.504 4.970 4.470 -0.007 0.000 0.220 67 S C 1.052 175.736 174.600 0.141 0.000 0.967 67 S CA 0.983 59.258 58.200 0.125 0.000 0.920 67 S CB 0.170 63.410 63.200 0.066 0.000 0.773 67 S HN 2.610 nan 8.310 nan 0.000 0.529 68 G N -0.296 108.648 108.800 0.240 0.000 2.249 68 G HA2 0.473 4.428 3.960 -0.007 0.000 0.252 68 G HA3 0.473 4.428 3.960 -0.007 0.000 0.252 68 G C -1.011 174.109 174.900 0.366 0.000 1.697 68 G CA -0.517 44.720 45.100 0.228 0.000 0.916 68 G HN 0.848 nan 8.290 nan 0.000 0.725 69 A N 1.097 124.127 122.820 0.349 0.000 2.355 69 A HA 0.943 5.259 4.320 -0.007 0.000 0.317 69 A C 0.791 178.514 177.584 0.232 0.000 1.094 69 A CA 0.229 52.527 52.037 0.435 0.000 0.764 69 A CB 1.711 21.045 19.000 0.557 0.000 1.230 69 A HN 2.117 nan 8.150 nan 0.000 0.448 70 T N -1.252 113.449 114.554 0.245 0.000 3.111 70 T HA 0.538 4.884 4.350 -0.007 0.000 0.284 70 T C 0.502 175.315 174.700 0.188 0.000 0.983 70 T CA 0.433 62.632 62.100 0.165 0.000 0.900 70 T CB 0.028 68.960 68.868 0.108 0.000 1.132 70 T HN 1.505 nan 8.240 nan 0.000 0.531 71 G N 0.600 109.567 108.800 0.278 0.000 2.660 71 G HA2 0.632 4.587 3.960 -0.007 0.000 0.294 71 G HA3 0.632 4.587 3.960 -0.007 0.000 0.294 71 G C -2.232 172.870 174.900 0.337 0.000 1.369 71 G CA -0.945 44.309 45.100 0.256 0.000 0.912 71 G HN 0.222 nan 8.290 nan 0.000 0.479 72 F N 0.910 120.867 119.950 0.011 0.000 2.556 72 F HA 0.757 5.280 4.527 -0.007 0.000 0.314 72 F C -0.445 175.271 175.800 -0.139 0.000 1.106 72 F CA -0.652 57.219 58.000 -0.214 0.000 0.911 72 F CB 2.484 41.312 39.000 -0.287 0.000 1.190 72 F HN 0.426 nan 8.300 nan 0.000 0.448 73 S N 3.831 119.057 115.700 -0.791 0.000 2.538 73 S HA 0.931 5.397 4.470 -0.007 0.000 0.288 73 S C -1.095 173.043 174.600 -0.769 0.000 1.108 73 S CA -0.592 57.282 58.200 -0.543 0.000 0.971 73 S CB 1.622 64.671 63.200 -0.251 0.000 1.041 73 S HN 0.929 nan 8.310 nan 0.000 0.483 74 A N 1.895 124.446 122.820 -0.448 0.000 2.454 74 A HA 0.830 5.146 4.320 -0.007 0.000 0.302 74 A C -0.562 177.001 177.584 -0.035 0.000 1.079 74 A CA -0.756 51.146 52.037 -0.225 0.000 0.731 74 A CB 1.336 20.274 19.000 -0.103 0.000 1.299 74 A HN 0.563 nan 8.150 nan 0.000 0.413 75 T N 1.844 116.428 114.554 0.050 0.000 2.743 75 T HA 0.569 4.915 4.350 -0.007 0.000 0.292 75 T C -0.118 174.751 174.700 0.283 0.000 0.972 75 T CA -0.170 62.008 62.100 0.129 0.000 0.967 75 T CB 0.337 69.253 68.868 0.080 0.000 0.926 75 T HN 1.470 nan 8.240 nan 0.000 0.459 76 V N 0.172 120.250 119.914 0.273 0.000 3.078 76 V HA 1.061 5.177 4.120 -0.007 0.000 0.311 76 V C -0.959 175.095 176.094 -0.067 0.000 1.138 76 V CA -1.490 60.935 62.300 0.209 0.000 1.007 76 V CB 1.784 33.691 31.823 0.139 0.000 1.045 76 V HN 0.976 nan 8.190 nan 0.000 0.432 77 A N 1.081 123.715 122.820 -0.310 0.000 2.422 77 A HA 0.956 5.272 4.320 -0.007 0.000 0.302 77 A C -0.452 177.005 177.584 -0.212 0.000 1.041 77 A CA -0.099 51.646 52.037 -0.486 0.000 0.708 77 A CB 1.929 20.287 19.000 -1.071 0.000 1.257 77 A HN 1.776 nan 8.150 nan 0.000 0.414 78 T N 0.171 114.545 114.554 -0.301 0.000 2.830 78 T HA 0.417 4.762 4.350 -0.007 0.000 0.322 78 T C -0.468 173.751 174.700 -0.801 0.000 1.501 78 T CA -0.266 61.552 62.100 -0.470 0.000 1.036 78 T CB 1.410 70.198 68.868 -0.135 0.000 1.379 78 T HN 0.605 nan 8.240 nan 0.000 0.493 79 E N 0.837 120.198 120.200 -1.397 0.000 2.481 79 E HA 0.274 4.620 4.350 -0.007 0.000 0.198 79 E C 0.373 176.723 176.600 -0.416 0.000 1.027 79 E CA -0.055 55.822 56.400 -0.871 0.000 0.900 79 E CB 0.915 29.996 29.700 -1.031 0.000 0.993 79 E HN 0.478 nan 8.360 nan 0.000 0.482 80 V N -1.339 118.407 119.914 -0.280 0.000 2.823 80 V HA 0.447 4.563 4.120 -0.007 0.000 0.312 80 V C -0.637 175.431 176.094 -0.042 0.000 1.072 80 V CA -1.396 60.854 62.300 -0.084 0.000 0.937 80 V CB 1.911 33.753 31.823 0.032 0.000 1.013 80 V HN -0.104 nan 8.190 nan 0.000 0.430 81 N N 2.306 121.000 118.700 -0.011 0.000 2.468 81 N HA 0.438 5.174 4.740 -0.007 0.000 0.265 81 N C -0.073 175.469 175.510 0.054 0.000 1.199 81 N CA 0.431 53.494 53.050 0.022 0.000 0.928 81 N CB 1.182 39.688 38.487 0.032 0.000 1.059 81 N HN 1.033 nan 8.380 nan 0.000 0.467 82 T N -0.641 113.952 114.554 0.065 0.000 2.787 82 T HA 0.673 5.019 4.350 -0.007 0.000 0.297 82 T C -1.220 173.491 174.700 0.019 0.000 1.221 82 T CA -0.645 61.494 62.100 0.065 0.000 1.006 82 T CB 0.784 69.706 68.868 0.091 0.000 1.328 82 T HN 0.483 nan 8.240 nan 0.000 0.509 83 S N 0.961 116.625 115.700 -0.061 0.000 2.569 83 S HA 0.807 5.273 4.470 -0.007 0.000 0.280 83 S C -1.356 173.093 174.600 -0.252 0.000 1.111 83 S CA -0.823 57.208 58.200 -0.281 0.000 0.887 83 S CB 1.163 64.014 63.200 -0.582 0.000 1.095 83 S HN 0.688 nan 8.310 nan 0.000 0.476 84 I N 1.825 122.185 120.570 -0.350 0.000 2.468 84 I HA 0.316 4.481 4.170 -0.007 0.000 0.285 84 I C -0.183 175.666 176.117 -0.446 0.000 1.039 84 I CA -0.570 60.465 61.300 -0.441 0.000 1.074 84 I CB 1.984 39.712 38.000 -0.453 0.000 1.228 84 I HN 0.633 nan 8.210 nan 0.000 0.436 85 Q N 5.435 124.986 119.800 -0.415 0.000 2.327 85 Q HA 0.481 4.817 4.340 -0.007 0.000 0.254 85 Q C -0.957 174.797 176.000 -0.410 0.000 0.952 85 Q CA -0.340 55.254 55.803 -0.349 0.000 0.884 85 Q CB 1.928 30.517 28.738 -0.249 0.000 1.224 85 Q HN 0.466 nan 8.270 nan 0.000 0.422 86 I N 2.679 123.011 120.570 -0.396 0.000 2.355 86 I HA 0.319 4.485 4.170 -0.007 0.000 0.288 86 I C -0.166 175.800 176.117 -0.252 0.000 0.999 86 I CA -0.238 60.809 61.300 -0.423 0.000 1.163 86 I CB 1.002 38.618 38.000 -0.639 0.000 1.316 86 I HN 0.295 nan 8.210 nan 0.000 0.454 87 R N 3.325 123.717 120.500 -0.181 0.000 2.711 87 R HA 0.614 4.950 4.340 -0.007 0.000 0.284 87 R C -0.570 175.680 176.300 -0.083 0.000 0.968 87 R CA -0.878 55.149 56.100 -0.122 0.000 0.924 87 R CB 2.312 32.559 30.300 -0.090 0.000 1.162 87 R HN 0.577 nan 8.270 nan 0.000 0.465 88 S N 0.616 116.254 115.700 -0.103 0.000 2.585 88 S HA 0.189 4.655 4.470 -0.007 0.000 0.277 88 S C 0.177 174.774 174.600 -0.006 0.000 1.241 88 S CA -0.144 58.005 58.200 -0.084 0.000 1.041 88 S CB 0.479 63.530 63.200 -0.249 0.000 0.987 88 S HN 0.718 nan 8.310 nan 0.000 0.512 89 D N 0.534 120.980 120.400 0.077 0.000 2.884 89 D HA -0.176 4.460 4.640 -0.007 0.000 0.186 89 D C 0.230 176.571 176.300 0.068 0.000 1.520 89 D CA 2.090 56.151 54.000 0.101 0.000 1.997 89 D CB -1.594 39.269 40.800 0.104 0.000 1.362 89 D HN 0.868 nan 8.370 nan 0.000 0.474 90 S N -1.760 113.964 115.700 0.039 0.000 2.636 90 S HA 0.513 4.979 4.470 -0.007 0.000 0.266 90 S C -2.877 171.729 174.600 0.010 0.000 1.147 90 S CA -0.755 57.462 58.200 0.029 0.000 0.815 90 S CB 2.324 65.538 63.200 0.024 0.000 1.119 90 S HN -0.215 nan 8.310 nan 0.000 0.470 91 P HA 0.015 nan 4.420 nan 0.000 0.221 91 P C 1.074 178.364 177.300 -0.018 0.000 1.145 91 P CA 1.766 64.862 63.100 -0.007 0.000 0.795 91 P CB -0.221 31.479 31.700 0.001 0.000 0.775 92 T N -5.258 109.290 114.554 -0.011 0.000 3.134 92 T HA 0.386 4.732 4.350 -0.007 0.000 0.260 92 T C 1.004 175.693 174.700 -0.019 0.000 1.027 92 T CA -0.309 61.781 62.100 -0.016 0.000 0.913 92 T CB -0.303 68.560 68.868 -0.008 0.000 1.046 92 T HN -0.038 nan 8.240 nan 0.000 0.553 93 G N 1.171 109.959 108.800 -0.021 0.000 2.588 93 G HA2 0.422 4.378 3.960 -0.007 0.000 0.278 93 G HA3 0.422 4.378 3.960 -0.007 0.000 0.278 93 G C -0.196 174.675 174.900 -0.049 0.000 1.307 93 G CA -0.641 44.443 45.100 -0.026 0.000 1.016 93 G HN 0.284 nan 8.290 nan 0.000 0.503 94 T N 0.406 114.920 114.554 -0.066 0.000 2.871 94 T HA 0.047 4.393 4.350 -0.007 0.000 0.296 94 T C 0.403 175.043 174.700 -0.100 0.000 0.998 94 T CA 0.048 62.096 62.100 -0.085 0.000 1.162 94 T CB 0.616 69.415 68.868 -0.116 0.000 0.947 94 T HN 0.368 nan 8.240 nan 0.000 0.536 95 L N 5.800 126.969 121.223 -0.089 0.000 2.485 95 L HA 0.199 4.535 4.340 -0.007 0.000 0.279 95 L C 0.939 177.743 176.870 -0.110 0.000 1.124 95 L CA 0.287 55.066 54.840 -0.101 0.000 0.888 95 L CB -0.262 41.749 42.059 -0.081 0.000 1.217 95 L HN 0.692 nan 8.230 nan 0.000 0.464 96 L N 4.776 125.916 121.223 -0.138 0.000 2.131 96 L HA 0.290 4.626 4.340 -0.007 0.000 0.206 96 L C 1.189 177.999 176.870 -0.100 0.000 1.087 96 L CA 0.699 55.459 54.840 -0.134 0.000 0.767 96 L CB -0.650 41.313 42.059 -0.161 0.000 0.917 96 L HN 0.834 nan 8.230 nan 0.000 0.441 97 G N -1.545 107.180 108.800 -0.125 0.000 2.349 97 G HA2 0.405 4.361 3.960 -0.007 0.000 0.294 97 G HA3 0.405 4.361 3.960 -0.007 0.000 0.294 97 G C -1.467 173.338 174.900 -0.158 0.000 1.380 97 G CA -0.497 44.544 45.100 -0.099 0.000 0.811 97 G HN -0.235 nan 8.290 nan 0.000 0.519 98 T N 0.447 114.930 114.554 -0.119 0.000 2.879 98 T HA 0.509 4.854 4.350 -0.007 0.000 0.290 98 T C -1.000 173.588 174.700 -0.187 0.000 0.993 98 T CA -0.367 61.597 62.100 -0.226 0.000 0.975 98 T CB 1.737 70.460 68.868 -0.241 0.000 0.981 98 T HN 0.586 nan 8.240 nan 0.000 0.439 99 L N 4.226 125.303 121.223 -0.243 0.000 2.260 99 L HA 0.491 4.827 4.340 -0.007 0.000 0.289 99 L C -1.322 175.399 176.870 -0.248 0.000 1.057 99 L CA -0.405 54.374 54.840 -0.102 0.000 0.811 99 L CB -0.030 42.040 42.059 0.019 0.000 1.184 99 L HN 0.588 nan 8.230 nan 0.000 0.429 100 Y N 4.236 124.539 120.300 0.005 0.000 2.350 100 Y HA 0.492 5.038 4.550 -0.006 0.000 0.340 100 Y C -0.070 175.837 175.900 0.011 0.000 1.006 100 Y CA -0.376 57.726 58.100 0.003 0.000 1.166 100 Y CB 1.405 39.864 38.460 -0.003 0.000 1.168 100 Y HN 0.251 nan 8.280 nan 0.000 0.502 101 V N 4.170 124.147 119.914 0.105 0.000 2.376 101 V HA 0.345 4.460 4.120 -0.007 0.000 0.287 101 V C -0.260 175.865 176.094 0.052 0.000 1.015 101 V CA -0.935 61.405 62.300 0.067 0.000 0.834 101 V CB 1.151 33.002 31.823 0.047 0.000 1.001 101 V HN 0.853 nan 8.190 nan 0.000 0.428 102 S N 3.071 118.791 115.700 0.033 0.000 2.669 102 S HA 0.497 4.963 4.470 -0.007 0.000 0.270 102 S C 0.417 174.986 174.600 -0.051 0.000 1.225 102 S CA -0.450 57.748 58.200 -0.002 0.000 0.991 102 S CB 1.491 64.690 63.200 -0.002 0.000 0.987 102 S HN 0.810 nan 8.310 nan 0.000 0.552 103 S N 0.534 116.184 115.700 -0.085 0.000 2.593 103 S HA 0.063 4.529 4.470 -0.007 0.000 0.300 103 S C 1.357 175.873 174.600 -0.139 0.000 1.267 103 S CA 0.212 58.320 58.200 -0.153 0.000 1.065 103 S CB -0.274 62.827 63.200 -0.165 0.000 0.807 103 S HN 1.009 nan 8.310 nan 0.000 0.499 104 T N 1.943 116.388 114.554 -0.182 0.000 3.107 104 T HA 0.411 4.757 4.350 -0.007 0.000 0.249 104 T C 1.441 176.045 174.700 -0.159 0.000 1.096 104 T CA 0.604 62.614 62.100 -0.149 0.000 1.012 104 T CB -0.108 68.663 68.868 -0.161 0.000 0.977 104 T HN 1.573 nan 8.240 nan 0.000 0.527 105 G N 0.562 109.237 108.800 -0.208 0.000 2.238 105 G HA2 -0.092 3.864 3.960 -0.007 0.000 0.217 105 G HA3 -0.092 3.864 3.960 -0.007 0.000 0.217 105 G C 0.185 174.949 174.900 -0.225 0.000 0.996 105 G CA 0.252 45.243 45.100 -0.182 0.000 0.632 105 G HN 1.598 nan 8.290 nan 0.000 0.503 106 S N -1.956 113.568 115.700 -0.295 0.000 2.595 106 S HA 0.467 4.933 4.470 -0.007 0.000 0.270 106 S C 0.069 174.439 174.600 -0.383 0.000 1.145 106 S CA 0.285 58.292 58.200 -0.322 0.000 0.825 106 S CB -0.121 63.002 63.200 -0.129 0.000 1.107 106 S HN 0.597 nan 8.310 nan 0.000 0.461 107 W N 1.648 122.875 121.300 -0.122 0.000 2.611 107 W HA 0.173 4.828 4.660 -0.007 0.000 0.251 107 W C 1.290 177.689 176.519 -0.200 0.000 1.265 107 W CA 0.515 57.758 57.345 -0.169 0.000 1.295 107 W CB -0.234 29.150 29.460 -0.126 0.000 1.129 107 W HN 0.726 nan 8.180 nan 0.000 0.630 108 N N -1.792 116.930 118.700 0.036 0.000 2.171 108 N HA 0.042 4.777 4.740 -0.007 0.000 0.212 108 N C -0.396 175.152 175.510 0.064 0.000 1.184 108 N CA 0.065 53.173 53.050 0.096 0.000 0.888 108 N CB 0.671 39.257 38.487 0.164 0.000 1.038 108 N HN -0.254 nan 8.380 nan 0.000 0.517 109 T N 1.093 115.590 114.554 -0.095 0.000 2.811 109 T HA 0.217 4.563 4.350 -0.007 0.000 0.309 109 T C -0.711 173.902 174.700 -0.145 0.000 1.005 109 T CA -0.173 61.896 62.100 -0.051 0.000 0.955 109 T CB -0.152 68.671 68.868 -0.075 0.000 0.970 109 T HN 0.034 nan 8.240 nan 0.000 0.496 110 Y N 2.788 123.095 120.300 0.011 0.000 2.299 110 Y HA 0.362 4.910 4.550 -0.003 0.000 0.326 110 Y C 0.985 176.887 175.900 0.004 0.000 1.164 110 Y CA -0.598 57.511 58.100 0.015 0.000 1.234 110 Y CB 0.905 39.380 38.460 0.024 0.000 1.219 110 Y HN 0.540 nan 8.280 nan 0.000 0.497 111 N N 0.239 119.013 118.700 0.122 0.000 2.260 111 N HA 0.286 5.022 4.740 -0.007 0.000 0.293 111 N C -1.625 173.926 175.510 0.068 0.000 1.058 111 N CA -0.534 52.555 53.050 0.065 0.000 0.824 111 N CB 1.157 39.653 38.487 0.015 0.000 1.551 111 N HN 0.544 nan 8.380 nan 0.000 0.475 112 T N 1.957 116.537 114.554 0.043 0.000 2.814 112 T HA 0.263 4.609 4.350 -0.007 0.000 0.297 112 T C -0.167 174.536 174.700 0.006 0.000 0.956 112 T CA -0.152 61.958 62.100 0.016 0.000 1.123 112 T CB 0.701 69.569 68.868 -0.001 0.000 0.902 112 T HN 0.177 nan 8.240 nan 0.000 0.528 113 V N 3.460 123.371 119.914 -0.004 0.000 2.656 113 V HA 0.733 4.849 4.120 -0.007 0.000 0.307 113 V C -0.038 176.048 176.094 -0.014 0.000 1.051 113 V CA -0.965 61.339 62.300 0.007 0.000 0.893 113 V CB 2.164 34.005 31.823 0.031 0.000 0.999 113 V HN 1.021 nan 8.190 nan 0.000 0.426 114 S N 2.031 117.737 115.700 0.011 0.000 2.568 114 S HA 0.882 5.348 4.470 -0.007 0.000 0.293 114 S C -0.648 173.995 174.600 0.073 0.000 1.089 114 S CA -0.626 57.584 58.200 0.016 0.000 0.945 114 S CB 2.284 65.487 63.200 0.005 0.000 1.077 114 S HN 0.831 nan 8.310 nan 0.000 0.485 115 T N 1.164 115.787 114.554 0.114 0.000 2.864 115 T HA 0.470 4.816 4.350 -0.007 0.000 0.299 115 T C -1.234 173.538 174.700 0.120 0.000 1.166 115 T CA -0.916 61.255 62.100 0.117 0.000 1.007 115 T CB 1.027 69.971 68.868 0.125 0.000 1.219 115 T HN 0.901 nan 8.240 nan 0.000 0.506 116 N N 3.139 121.895 118.700 0.094 0.000 2.508 116 N HA 0.353 5.089 4.740 -0.007 0.000 0.264 116 N C -0.126 175.431 175.510 0.079 0.000 1.216 116 N CA -0.255 52.847 53.050 0.087 0.000 0.943 116 N CB 0.889 39.412 38.487 0.061 0.000 1.113 116 N HN 0.811 nan 8.380 nan 0.000 0.447 117 I N -3.069 117.552 120.570 0.084 0.000 3.042 117 I HA 0.454 4.620 4.170 -0.007 0.000 0.310 117 I C -0.000 176.128 176.117 0.019 0.000 1.117 117 I CA -1.210 60.117 61.300 0.044 0.000 1.003 117 I CB 2.067 40.109 38.000 0.070 0.000 1.228 117 I HN 0.562 nan 8.210 nan 0.000 0.443 118 S N 1.880 117.566 115.700 -0.024 0.000 2.568 118 S HA 0.127 4.593 4.470 -0.007 0.000 0.282 118 S C -0.018 174.548 174.600 -0.058 0.000 1.338 118 S CA -0.582 57.593 58.200 -0.041 0.000 1.045 118 S CB 0.672 63.832 63.200 -0.068 0.000 0.873 118 S HN 0.791 nan 8.310 nan 0.000 0.516 119 K N 1.811 122.187 120.400 -0.040 0.000 2.447 119 K HA 0.250 4.566 4.320 -0.007 0.000 0.281 119 K C -0.571 175.958 176.600 -0.117 0.000 1.031 119 K CA -0.127 56.136 56.287 -0.041 0.000 1.019 119 K CB 0.097 32.593 32.500 -0.007 0.000 0.918 119 K HN 0.745 nan 8.250 nan 0.000 0.476 120 I N 3.737 124.192 120.570 -0.191 0.000 2.545 120 I HA 0.346 4.512 4.170 -0.007 0.000 0.292 120 I C -0.707 175.301 176.117 -0.181 0.000 1.040 120 I CA -0.258 60.831 61.300 -0.352 0.000 1.068 120 I CB 2.057 39.586 38.000 -0.785 0.000 1.251 120 I HN 0.872 nan 8.210 nan 0.000 0.424 121 T N 2.568 117.097 114.554 -0.042 0.000 2.907 121 T HA 0.887 5.233 4.350 -0.007 0.000 0.290 121 T C 0.215 175.092 174.700 0.295 0.000 1.066 121 T CA -0.037 62.157 62.100 0.156 0.000 1.012 121 T CB 1.454 70.394 68.868 0.120 0.000 1.184 121 T HN 1.504 nan 8.240 nan 0.000 0.522 122 G N -0.011 108.955 108.800 0.276 0.000 2.645 122 G HA2 -0.050 3.906 3.960 -0.007 0.000 0.239 122 G HA3 -0.050 3.906 3.960 -0.007 0.000 0.239 122 G C -0.663 174.379 174.900 0.238 0.000 1.331 122 G CA -0.398 44.818 45.100 0.194 0.000 0.890 122 G HN 1.522 nan 8.290 nan 0.000 0.572 123 V N 2.501 122.400 119.914 -0.025 0.000 2.394 123 V HA 0.674 4.790 4.120 -0.007 0.000 0.282 123 V C 0.154 176.062 176.094 -0.310 0.000 1.031 123 V CA -0.295 61.969 62.300 -0.059 0.000 0.881 123 V CB 1.286 33.062 31.823 -0.079 0.000 0.982 123 V HN 0.815 nan 8.190 nan 0.000 0.451 124 H N 1.571 120.747 119.070 0.176 0.000 2.974 124 H HA 0.328 4.879 4.556 -0.007 0.000 0.366 124 H C -1.264 174.165 175.328 0.169 0.000 1.155 124 H CA -0.926 55.218 56.048 0.161 0.000 1.186 124 H CB 2.324 32.174 29.762 0.147 0.000 1.799 124 H HN 0.575 nan 8.280 nan 0.000 0.541 125 D N 1.655 122.197 120.400 0.237 0.000 2.400 125 D HA 0.130 4.766 4.640 -0.007 0.000 0.238 125 D C 0.346 176.797 176.300 0.252 0.000 1.157 125 D CA 0.209 54.339 54.000 0.216 0.000 0.889 125 D CB 0.951 41.843 40.800 0.153 0.000 1.199 125 D HN 0.221 nan 8.370 nan 0.000 0.436 126 I N 1.605 122.349 120.570 0.291 0.000 2.509 126 I HA 0.252 4.418 4.170 -0.007 0.000 0.293 126 I C -0.425 175.846 176.117 0.258 0.000 1.020 126 I CA -0.780 60.682 61.300 0.270 0.000 1.088 126 I CB 1.717 39.945 38.000 0.380 0.000 1.267 126 I HN 0.009 nan 8.210 nan 0.000 0.430 127 V N 6.790 126.778 119.914 0.123 0.000 2.409 127 V HA 0.433 4.549 4.120 -0.007 0.000 0.291 127 V C 0.088 176.165 176.094 -0.030 0.000 1.020 127 V CA -0.679 61.671 62.300 0.084 0.000 0.848 127 V CB 1.913 33.757 31.823 0.036 0.000 0.990 127 V HN 0.416 nan 8.190 nan 0.000 0.430 128 L N 5.345 126.559 121.223 -0.014 0.000 2.292 128 L HA 0.601 4.937 4.340 -0.007 0.000 0.284 128 L C -0.497 176.173 176.870 -0.334 0.000 1.065 128 L CA -0.579 54.094 54.840 -0.278 0.000 0.806 128 L CB 1.486 43.351 42.059 -0.324 0.000 1.175 128 L HN 0.364 nan 8.230 nan 0.000 0.431 129 V N 3.455 123.088 119.914 -0.468 0.000 2.409 129 V HA 0.411 4.527 4.120 -0.007 0.000 0.291 129 V C -0.394 175.438 176.094 -0.436 0.000 1.020 129 V CA -0.460 61.666 62.300 -0.291 0.000 0.848 129 V CB 1.411 33.138 31.823 -0.160 0.000 0.990 129 V HN 0.370 nan 8.190 nan 0.000 0.430 130 F N 2.355 122.277 119.950 -0.047 0.000 2.420 130 F HA 0.372 4.895 4.527 -0.007 0.000 0.342 130 F C 1.433 177.213 175.800 -0.033 0.000 1.113 130 F CA -0.323 57.654 58.000 -0.039 0.000 1.059 130 F CB 2.184 41.172 39.000 -0.020 0.000 1.128 130 F HN 0.559 nan 8.300 nan 0.000 0.475 131 S N 0.670 116.438 115.700 0.114 0.000 2.575 131 S HA 0.588 5.054 4.470 -0.007 0.000 0.215 131 S C 0.528 175.184 174.600 0.094 0.000 0.966 131 S CA 0.237 58.479 58.200 0.070 0.000 0.911 131 S CB -0.235 62.977 63.200 0.019 0.000 0.780 131 S HN 1.022 nan 8.310 nan 0.000 0.514 132 G N 1.148 110.032 108.800 0.139 0.000 2.320 132 G HA2 0.423 4.379 3.960 -0.007 0.000 0.296 132 G HA3 0.423 4.379 3.960 -0.007 0.000 0.296 132 G C -3.575 171.399 174.900 0.124 0.000 1.306 132 G CA -0.932 44.236 45.100 0.114 0.000 0.836 132 G HN 0.033 nan 8.290 nan 0.000 0.517 133 P HA 0.449 nan 4.420 nan 0.000 0.271 133 P C -0.572 176.866 177.300 0.230 0.000 1.216 133 P CA 0.011 63.164 63.100 0.088 0.000 0.771 133 P CB 1.782 33.531 31.700 0.081 0.000 0.864 134 V N 3.243 123.248 119.914 0.152 0.000 3.023 134 V HA 0.326 4.442 4.120 -0.007 0.000 0.294 134 V C -1.650 174.500 176.094 0.093 0.000 1.324 134 V CA -0.804 61.622 62.300 0.210 0.000 0.979 134 V CB 2.418 34.371 31.823 0.216 0.000 1.093 134 V HN 0.373 nan 8.190 nan 0.000 0.434 135 N N 3.467 122.250 118.700 0.138 0.000 2.426 135 N HA 0.637 5.373 4.740 -0.007 0.000 0.275 135 N C -0.875 174.781 175.510 0.245 0.000 1.019 135 N CA -0.167 52.961 53.050 0.130 0.000 0.941 135 N CB 1.901 40.469 38.487 0.135 0.000 1.123 135 N HN 0.526 nan 8.380 nan 0.000 0.486 136 V N 1.834 121.912 119.914 0.273 0.000 2.409 136 V HA 0.174 4.290 4.120 -0.007 0.000 0.291 136 V C 0.985 177.265 176.094 0.310 0.000 1.020 136 V CA -0.710 61.793 62.300 0.338 0.000 0.848 136 V CB 1.845 33.888 31.823 0.366 0.000 0.990 136 V HN 0.581 nan 8.190 nan 0.000 0.430 137 D N 3.795 124.355 120.400 0.268 0.000 2.214 137 D HA 0.028 4.664 4.640 -0.007 0.000 0.217 137 D C 0.550 176.882 176.300 0.054 0.000 0.973 137 D CA 1.354 55.391 54.000 0.062 0.000 0.880 137 D CB 0.617 41.308 40.800 -0.182 0.000 1.031 137 D HN 0.845 nan 8.370 nan 0.000 0.468 138 N N -2.205 116.530 118.700 0.058 0.000 3.106 138 N HA 0.380 5.115 4.740 -0.007 0.000 0.253 138 N C -1.279 174.239 175.510 0.014 0.000 1.506 138 N CA -0.715 52.298 53.050 -0.062 0.000 0.876 138 N CB 1.617 40.019 38.487 -0.141 0.000 1.452 138 N HN 0.101 nan 8.380 nan 0.000 0.542 139 F N -1.917 117.929 119.950 -0.173 0.000 2.741 139 F HA 0.817 5.342 4.527 -0.003 0.000 0.313 139 F C -1.758 173.846 175.800 -0.327 0.000 1.153 139 F CA -0.993 56.790 58.000 -0.362 0.000 0.931 139 F CB 1.424 40.122 39.000 -0.503 0.000 1.335 139 F HN 0.565 nan 8.300 nan 0.000 0.460 140 I N 0.933 121.366 120.570 -0.229 0.000 2.882 140 I HA 0.551 4.716 4.170 -0.007 0.000 0.298 140 I C -1.906 174.074 176.117 -0.229 0.000 1.462 140 I CA -0.686 60.538 61.300 -0.126 0.000 1.000 140 I CB 2.121 40.083 38.000 -0.063 0.000 1.340 140 I HN 0.664 nan 8.210 nan 0.000 0.462 141 F N 3.394 123.409 119.950 0.108 0.000 2.440 141 F HA 0.602 5.124 4.527 -0.008 0.000 0.328 141 F C 0.403 176.407 175.800 0.339 0.000 1.070 141 F CA -0.429 57.704 58.000 0.221 0.000 1.011 141 F CB 2.007 41.145 39.000 0.229 0.000 1.226 141 F HN 0.403 nan 8.300 nan 0.000 0.491 142 S N 1.114 117.148 115.700 0.555 0.000 2.503 142 S HA 0.619 5.085 4.470 -0.007 0.000 0.301 142 S C -0.613 174.267 174.600 0.466 0.000 1.087 142 S CA -1.239 57.227 58.200 0.444 0.000 1.042 142 S CB 1.726 65.067 63.200 0.234 0.000 1.043 142 S HN 0.747 nan 8.310 nan 0.000 0.489 143 R N 1.226 121.870 120.500 0.240 0.000 2.679 143 R HA 0.467 4.803 4.340 -0.007 0.000 0.269 143 R C 0.060 176.416 176.300 0.095 0.000 1.076 143 R CA -0.384 55.755 56.100 0.066 0.000 1.160 143 R CB 0.126 30.224 30.300 -0.338 0.000 1.054 143 R HN 0.735 nan 8.270 nan 0.000 0.507 144 S N 0.000 115.754 115.700 0.090 0.000 2.498 144 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 144 S CA 0.000 58.240 58.200 0.067 0.000 1.107 144 S CB 0.000 63.242 63.200 0.071 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517