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 2pa7_1_A DATA FIRST_RESID 2 DATA SEQUENCE ENKVINFKKI IDSRGSLVAI EENKNIPFSI KRVYYIFDTK GEEPRGFHAH DATA SEQUENCE KKLEQVLVCL NGSCRVILDD GNIIQEITLD SPAVGLYVGP AVWHEMHDFS DATA SEQUENCE SDCVMMVLAS DYYDETDYIR QYDNFKKYIA KINLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.586 176.600 -0.024 0.000 1.382 2 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 2 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 3 N N 0.565 119.264 118.700 -0.003 0.000 2.463 3 N HA 0.093 4.830 4.740 -0.005 0.000 0.183 3 N C 1.354 176.885 175.510 0.035 0.000 1.064 3 N CA 0.702 53.754 53.050 0.003 0.000 0.879 3 N CB 0.152 38.652 38.487 0.022 0.000 1.148 3 N HN 0.072 nan 8.380 nan 0.000 0.451 4 K N 0.431 120.868 120.400 0.062 0.000 2.335 4 K HA 0.267 4.584 4.320 -0.005 0.000 0.195 4 K C 0.088 176.727 176.600 0.066 0.000 1.058 4 K CA 0.117 56.476 56.287 0.121 0.000 0.988 4 K CB 0.662 33.246 32.500 0.141 0.000 0.880 4 K HN 0.016 nan 8.250 nan 0.000 0.513 5 V N 3.604 123.520 119.914 0.004 0.000 2.461 5 V HA 0.240 4.357 4.120 -0.005 0.000 0.275 5 V C 0.247 176.272 176.094 -0.115 0.000 1.047 5 V CA -0.406 61.867 62.300 -0.044 0.000 0.955 5 V CB 0.766 32.565 31.823 -0.040 0.000 0.988 5 V HN 0.063 nan 8.190 nan 0.000 0.471 6 I N 5.121 125.565 120.570 -0.211 0.000 2.378 6 I HA 0.395 4.562 4.170 -0.005 0.000 0.291 6 I C 0.016 175.818 176.117 -0.525 0.000 0.992 6 I CA -0.325 60.724 61.300 -0.417 0.000 1.154 6 I CB 1.291 38.910 38.000 -0.635 0.000 1.315 6 I HN 0.538 nan 8.210 nan 0.000 0.448 7 N N 7.108 125.571 118.700 -0.395 0.000 2.501 7 N HA 0.362 5.099 4.740 -0.005 0.000 0.245 7 N C -0.843 174.520 175.510 -0.245 0.000 0.974 7 N CA -0.287 52.605 53.050 -0.263 0.000 0.941 7 N CB 1.101 39.516 38.487 -0.120 0.000 1.122 7 N HN 0.338 nan 8.380 nan 0.000 0.507 8 F N 1.012 120.951 119.950 -0.017 0.000 2.382 8 F HA 0.173 4.697 4.527 -0.005 0.000 0.331 8 F C 1.434 177.222 175.800 -0.020 0.000 1.121 8 F CA -0.664 57.322 58.000 -0.023 0.000 1.183 8 F CB 1.061 40.047 39.000 -0.024 0.000 1.207 8 F HN 0.154 nan 8.300 nan 0.000 0.555 9 K N 3.159 123.679 120.400 0.200 0.000 2.350 9 K HA 0.148 4.465 4.320 -0.005 0.000 0.279 9 K C -0.764 175.887 176.600 0.084 0.000 1.027 9 K CA -0.461 55.885 56.287 0.099 0.000 0.969 9 K CB 0.706 33.243 32.500 0.061 0.000 0.954 9 K HN 0.670 nan 8.250 nan 0.000 0.474 10 K N 5.521 125.954 120.400 0.054 0.000 2.292 10 K HA 0.279 4.596 4.320 -0.005 0.000 0.257 10 K C -0.869 175.741 176.600 0.016 0.000 0.940 10 K CA -0.817 55.490 56.287 0.034 0.000 0.811 10 K CB 0.921 33.444 32.500 0.039 0.000 1.120 10 K HN 0.469 nan 8.250 nan 0.000 0.428 11 I N 6.073 126.646 120.570 0.004 0.000 2.331 11 I HA 0.337 4.504 4.170 -0.005 0.000 0.292 11 I C 0.033 176.148 176.117 -0.003 0.000 0.998 11 I CA -0.611 60.688 61.300 -0.001 0.000 1.267 11 I CB 0.880 38.875 38.000 -0.008 0.000 1.386 11 I HN 0.620 nan 8.210 nan 0.000 0.476 12 I N 5.924 126.493 120.570 -0.001 0.000 2.569 12 I HA 0.429 4.596 4.170 -0.005 0.000 0.296 12 I C -0.688 175.427 176.117 -0.003 0.000 1.028 12 I CA -0.522 60.776 61.300 -0.002 0.000 1.082 12 I CB 2.270 40.270 38.000 0.001 0.000 1.264 12 I HN 0.579 nan 8.210 nan 0.000 0.429 13 D N 1.697 122.094 120.400 -0.005 0.000 2.825 13 D HA 0.149 4.786 4.640 -0.005 0.000 0.327 13 D C 0.487 176.784 176.300 -0.005 0.000 1.277 13 D CA -0.369 53.628 54.000 -0.005 0.000 0.950 13 D CB 0.604 41.400 40.800 -0.006 0.000 1.438 13 D HN 0.369 nan 8.370 nan 0.000 0.526 14 S N -0.759 114.938 115.700 -0.005 0.000 2.442 14 S HA -0.155 4.312 4.470 -0.005 0.000 0.236 14 S C 1.453 176.050 174.600 -0.006 0.000 1.007 14 S CA 0.783 58.980 58.200 -0.005 0.000 0.965 14 S CB -0.453 62.744 63.200 -0.004 0.000 0.773 14 S HN 0.492 nan 8.310 nan 0.000 0.504 15 R N 1.103 121.599 120.500 -0.007 0.000 2.210 15 R HA 0.426 4.764 4.340 -0.005 0.000 0.203 15 R C 1.335 177.629 176.300 -0.010 0.000 1.010 15 R CA 0.505 56.599 56.100 -0.009 0.000 1.008 15 R CB 0.126 30.420 30.300 -0.011 0.000 0.923 15 R HN 0.561 nan 8.270 nan 0.000 0.469 16 G N -0.784 108.011 108.800 -0.009 0.000 2.347 16 G HA2 -0.036 3.922 3.960 -0.005 0.000 0.224 16 G HA3 -0.036 3.922 3.960 -0.005 0.000 0.224 16 G C -1.275 173.620 174.900 -0.009 0.000 1.318 16 G CA -0.798 44.296 45.100 -0.009 0.000 1.016 16 G HN 0.047 nan 8.290 nan 0.000 0.469 17 S N -0.666 115.027 115.700 -0.011 0.000 2.566 17 S HA 0.835 5.302 4.470 -0.005 0.000 0.298 17 S C -0.844 173.745 174.600 -0.019 0.000 1.083 17 S CA -0.459 57.734 58.200 -0.011 0.000 0.978 17 S CB 1.779 64.976 63.200 -0.005 0.000 1.073 17 S HN 1.130 nan 8.310 nan 0.000 0.491 18 L N 2.359 123.571 121.223 -0.019 0.000 2.455 18 L HA 0.812 5.149 4.340 -0.005 0.000 0.264 18 L C -1.871 174.978 176.870 -0.035 0.000 0.968 18 L CA -0.553 54.268 54.840 -0.032 0.000 0.827 18 L CB 1.567 43.606 42.059 -0.034 0.000 1.317 18 L HN 0.496 nan 8.230 nan 0.000 0.407 19 V N 3.565 123.442 119.914 -0.061 0.000 2.656 19 V HA 0.839 4.956 4.120 -0.005 0.000 0.307 19 V C -0.330 175.671 176.094 -0.154 0.000 1.051 19 V CA -0.345 61.900 62.300 -0.093 0.000 0.893 19 V CB 1.804 33.567 31.823 -0.099 0.000 0.999 19 V HN 0.856 nan 8.190 nan 0.000 0.426 20 A N 6.080 128.796 122.820 -0.174 0.000 2.319 20 A HA 0.860 5.177 4.320 -0.005 0.000 0.310 20 A C -0.827 176.590 177.584 -0.277 0.000 1.152 20 A CA -0.449 51.477 52.037 -0.186 0.000 0.783 20 A CB 0.679 19.614 19.000 -0.108 0.000 1.184 20 A HN 0.750 nan 8.150 nan 0.000 0.474 21 I N 2.064 122.433 120.570 -0.335 0.000 2.336 21 I HA 0.322 4.489 4.170 -0.005 0.000 0.292 21 I C -0.201 175.799 176.117 -0.195 0.000 0.991 21 I CA -0.154 60.919 61.300 -0.377 0.000 1.227 21 I CB 1.634 39.337 38.000 -0.495 0.000 1.366 21 I HN 0.659 nan 8.210 nan 0.000 0.466 22 E N 6.202 126.321 120.200 -0.134 0.000 2.185 22 E HA 0.189 4.536 4.350 -0.005 0.000 0.261 22 E C -0.742 175.799 176.600 -0.097 0.000 0.879 22 E CA -0.743 55.601 56.400 -0.093 0.000 0.756 22 E CB 1.736 31.397 29.700 -0.064 0.000 1.152 22 E HN 0.604 nan 8.360 nan 0.000 0.416 23 E N 4.648 124.790 120.200 -0.097 0.000 2.608 23 E HA -0.182 4.165 4.350 -0.005 0.000 0.259 23 E C -0.136 176.410 176.600 -0.089 0.000 0.951 23 E CA 0.047 56.380 56.400 -0.112 0.000 0.945 23 E CB 0.086 29.750 29.700 -0.060 0.000 0.916 23 E HN 0.504 nan 8.360 nan 0.000 0.477 24 N N 2.256 120.884 118.700 -0.119 0.000 2.815 24 N HA -0.235 4.503 4.740 -0.005 0.000 0.247 24 N C 0.025 175.498 175.510 -0.061 0.000 1.030 24 N CA 1.885 54.890 53.050 -0.075 0.000 0.881 24 N CB -0.807 37.662 38.487 -0.031 0.000 1.134 24 N HN 0.655 nan 8.380 nan 0.000 0.582 25 K N 0.189 120.550 120.400 -0.065 0.000 2.290 25 K HA 0.118 4.435 4.320 -0.005 0.000 0.225 25 K C 1.252 177.836 176.600 -0.026 0.000 1.060 25 K CA 0.983 57.246 56.287 -0.039 0.000 0.903 25 K CB -0.037 32.444 32.500 -0.032 0.000 1.158 25 K HN 0.210 nan 8.250 nan 0.000 0.460 26 N N 1.309 120.008 118.700 -0.001 0.000 2.214 26 N HA 0.108 4.845 4.740 -0.005 0.000 0.214 26 N C -0.036 175.520 175.510 0.077 0.000 1.132 26 N CA -0.216 52.877 53.050 0.071 0.000 0.856 26 N CB -0.112 38.490 38.487 0.190 0.000 1.020 26 N HN 0.280 nan 8.380 nan 0.000 0.509 27 I N -4.724 115.810 120.570 -0.061 0.000 2.722 27 I HA 0.522 4.690 4.170 -0.005 0.000 0.295 27 I C -2.494 173.455 176.117 -0.280 0.000 1.161 27 I CA -2.392 58.786 61.300 -0.203 0.000 1.032 27 I CB 2.896 40.681 38.000 -0.359 0.000 1.244 27 I HN -0.374 nan 8.210 nan 0.000 0.421 28 P HA 0.120 nan 4.420 nan 0.000 0.249 28 P C -0.597 176.725 177.300 0.037 0.000 1.241 28 P CA 0.625 63.659 63.100 -0.110 0.000 0.781 28 P CB -0.511 31.123 31.700 -0.110 0.000 1.088 29 F N -3.687 116.284 119.950 0.034 0.000 2.715 29 F HA 0.673 5.198 4.527 -0.003 0.000 0.318 29 F C -0.414 175.401 175.800 0.025 0.000 1.141 29 F CA -1.751 56.271 58.000 0.037 0.000 0.950 29 F CB 0.167 39.209 39.000 0.069 0.000 1.374 29 F HN -0.507 nan 8.300 nan 0.000 0.477 30 S N 1.114 116.991 115.700 0.296 0.000 2.545 30 S HA 0.536 5.003 4.470 -0.005 0.000 0.275 30 S C -0.235 174.536 174.600 0.285 0.000 1.299 30 S CA -0.446 57.857 58.200 0.171 0.000 1.048 30 S CB 0.346 63.607 63.200 0.101 0.000 0.938 30 S HN 0.455 nan 8.310 nan 0.000 0.496 31 I N 3.524 124.187 120.570 0.155 0.000 2.371 31 I HA 0.224 4.391 4.170 -0.005 0.000 0.290 31 I C 1.078 177.252 176.117 0.095 0.000 1.028 31 I CA 0.044 61.452 61.300 0.179 0.000 1.345 31 I CB 0.886 38.945 38.000 0.097 0.000 1.407 31 I HN 0.666 nan 8.210 nan 0.000 0.501 32 K N 5.038 125.474 120.400 0.061 0.000 2.435 32 K HA 0.255 4.573 4.320 -0.005 0.000 0.199 32 K C 0.443 177.092 176.600 0.081 0.000 1.153 32 K CA -0.101 56.154 56.287 -0.053 0.000 0.974 32 K CB 1.005 33.289 32.500 -0.359 0.000 0.997 32 K HN 0.500 nan 8.250 nan 0.000 0.547 33 R N 0.678 121.262 120.500 0.139 0.000 2.668 33 R HA 0.371 4.708 4.340 -0.005 0.000 0.272 33 R C -1.926 174.493 176.300 0.199 0.000 1.019 33 R CA -0.493 55.739 56.100 0.220 0.000 0.894 33 R CB 2.081 32.547 30.300 0.277 0.000 1.228 33 R HN -0.188 nan 8.270 nan 0.000 0.460 34 V N 5.043 125.082 119.914 0.209 0.000 2.443 34 V HA 0.437 4.554 4.120 -0.005 0.000 0.293 34 V C -1.282 174.963 176.094 0.252 0.000 1.021 34 V CA -0.630 61.779 62.300 0.182 0.000 0.848 34 V CB 1.149 33.075 31.823 0.172 0.000 0.998 34 V HN 0.733 nan 8.190 nan 0.000 0.424 35 Y N 4.612 125.016 120.300 0.172 0.000 2.562 35 Y HA 0.935 5.484 4.550 -0.002 0.000 0.343 35 Y C -1.068 174.964 175.900 0.220 0.000 1.025 35 Y CA -1.864 56.280 58.100 0.073 0.000 1.082 35 Y CB 1.790 40.255 38.460 0.007 0.000 1.264 35 Y HN 0.644 nan 8.280 nan 0.000 0.478 36 Y N -0.020 120.495 120.300 0.359 0.000 2.552 36 Y HA 0.774 5.323 4.550 -0.001 0.000 0.337 36 Y C -1.827 174.336 175.900 0.438 0.000 1.094 36 Y CA -2.084 56.197 58.100 0.302 0.000 1.028 36 Y CB 1.291 39.868 38.460 0.194 0.000 1.321 36 Y HN 0.630 nan 8.280 nan 0.000 0.456 37 I N 4.360 125.255 120.570 0.541 0.000 2.404 37 I HA 0.647 4.814 4.170 -0.005 0.000 0.293 37 I C -0.926 175.458 176.117 0.446 0.000 0.992 37 I CA -0.704 60.798 61.300 0.337 0.000 1.149 37 I CB 1.260 39.395 38.000 0.225 0.000 1.315 37 I HN 0.723 nan 8.210 nan 0.000 0.446 38 F N 1.831 121.848 119.950 0.111 0.000 2.831 38 F HA 0.511 5.035 4.527 -0.006 0.000 0.318 38 F C -0.566 175.256 175.800 0.038 0.000 1.174 38 F CA -1.234 56.826 58.000 0.100 0.000 0.918 38 F CB 0.716 39.803 39.000 0.145 0.000 1.364 38 F HN 0.314 nan 8.300 nan 0.000 0.475 39 D N 0.590 121.108 120.400 0.197 0.000 2.708 39 D HA -0.145 4.493 4.640 -0.005 0.000 0.236 39 D C 0.150 176.409 176.300 -0.068 0.000 1.146 39 D CA 1.401 55.435 54.000 0.056 0.000 0.662 39 D CB -1.459 39.367 40.800 0.043 0.000 1.059 39 D HN 0.985 nan 8.370 nan 0.000 0.428 40 T N -1.792 112.732 114.554 -0.049 0.000 2.868 40 T HA 0.539 4.886 4.350 -0.005 0.000 0.292 40 T C 0.412 175.079 174.700 -0.055 0.000 1.028 40 T CA -0.306 61.724 62.100 -0.117 0.000 1.059 40 T CB 2.519 71.287 68.868 -0.166 0.000 0.991 40 T HN 0.514 nan 8.240 nan 0.000 0.531 41 K N -0.349 120.002 120.400 -0.082 0.000 2.615 41 K HA 0.631 4.948 4.320 -0.005 0.000 0.291 41 K C -0.070 176.506 176.600 -0.040 0.000 1.017 41 K CA -0.740 55.525 56.287 -0.036 0.000 0.882 41 K CB 0.840 33.320 32.500 -0.033 0.000 1.522 41 K HN 1.582 nan 8.250 nan 0.000 0.412 42 G N 0.644 109.438 108.800 -0.010 0.000 2.829 42 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.628 42 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.628 42 G C -0.345 174.570 174.900 0.025 0.000 1.412 42 G CA 0.042 45.140 45.100 -0.004 0.000 0.864 42 G HN 0.718 nan 8.290 nan 0.000 0.544 43 E N 0.131 120.348 120.200 0.028 0.000 2.501 43 E HA 0.235 4.582 4.350 -0.005 0.000 0.200 43 E C -0.042 176.593 176.600 0.058 0.000 1.016 43 E CA -0.006 56.428 56.400 0.057 0.000 0.921 43 E CB 0.519 30.251 29.700 0.052 0.000 1.034 43 E HN 0.474 nan 8.360 nan 0.000 0.468 44 E N 2.497 122.710 120.200 0.021 0.000 2.174 44 E HA 0.172 4.520 4.350 -0.005 0.000 0.282 44 E C -1.982 174.619 176.600 0.002 0.000 0.992 44 E CA -1.878 54.519 56.400 -0.006 0.000 0.803 44 E CB 0.760 30.431 29.700 -0.048 0.000 1.090 44 E HN 0.016 nan 8.360 nan 0.000 0.396 45 P HA 0.297 nan 4.420 nan 0.000 0.297 45 P C -0.680 176.635 177.300 0.025 0.000 1.303 45 P CA -0.635 62.480 63.100 0.026 0.000 0.753 45 P CB 0.953 32.601 31.700 -0.086 0.000 1.281 46 R N -2.357 118.218 120.500 0.124 0.000 2.867 46 R HA 0.526 4.863 4.340 -0.005 0.000 0.268 46 R C 0.312 176.715 176.300 0.172 0.000 1.014 46 R CA 0.223 56.406 56.100 0.139 0.000 0.946 46 R CB 1.200 31.605 30.300 0.175 0.000 1.208 46 R HN 0.838 nan 8.270 nan 0.000 0.477 47 G N 1.115 109.964 108.800 0.081 0.000 2.554 47 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.253 47 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.253 47 G C -0.368 174.338 174.900 -0.323 0.000 1.172 47 G CA 0.069 44.978 45.100 -0.318 0.000 0.950 47 G HN 0.837 nan 8.290 nan 0.000 0.557 48 F N 1.456 120.817 119.950 -0.982 0.000 2.975 48 F HA -0.012 4.511 4.527 -0.006 0.000 0.319 48 F C 0.726 175.611 175.800 -1.524 0.000 0.976 48 F CA 1.841 59.215 58.000 -1.044 0.000 1.072 48 F CB -1.847 37.011 39.000 -0.236 0.000 1.165 48 F HN 1.332 nan 8.300 nan 0.000 0.758 49 H N -1.450 116.497 119.070 -1.871 0.000 2.935 49 H HA 0.860 5.416 4.556 -0.001 0.000 0.297 49 H C -1.227 173.409 175.328 -1.154 0.000 1.423 49 H CA -0.781 54.492 56.048 -1.291 0.000 1.161 49 H CB 1.356 30.815 29.762 -0.504 0.000 1.841 49 H HN 0.390 nan 8.280 nan 0.000 0.506 50 A N 1.089 123.666 122.820 -0.405 0.000 2.479 50 A HA 0.598 4.916 4.320 -0.005 0.000 0.296 50 A C -1.291 176.041 177.584 -0.420 0.000 1.121 50 A CA -0.778 51.100 52.037 -0.265 0.000 0.743 50 A CB 1.819 20.809 19.000 -0.017 0.000 1.323 50 A HN 0.736 nan 8.150 nan 0.000 0.415 51 H N 0.095 119.184 119.070 0.031 0.000 2.679 51 H HA 0.386 4.939 4.556 -0.006 0.000 0.367 51 H C -0.030 175.290 175.328 -0.014 0.000 1.162 51 H CA -0.560 55.439 56.048 -0.083 0.000 1.181 51 H CB 2.165 31.846 29.762 -0.135 0.000 1.693 51 H HN 0.747 nan 8.280 nan 0.000 0.538 52 K N 0.509 120.950 120.400 0.069 0.000 2.166 52 K HA 0.058 4.375 4.320 -0.005 0.000 0.201 52 K C 1.043 177.714 176.600 0.117 0.000 1.052 52 K CA 0.680 57.017 56.287 0.083 0.000 0.969 52 K CB 0.575 33.076 32.500 0.002 0.000 0.761 52 K HN 0.317 nan 8.250 nan 0.000 0.459 53 K N -0.059 120.375 120.400 0.056 0.000 2.474 53 K HA 0.130 4.447 4.320 -0.005 0.000 0.202 53 K C 0.343 176.910 176.600 -0.055 0.000 1.248 53 K CA -0.241 56.057 56.287 0.017 0.000 0.946 53 K CB 0.147 32.648 32.500 0.002 0.000 1.102 53 K HN -0.030 nan 8.250 nan 0.000 0.541 54 L N 3.135 124.288 121.223 -0.117 0.000 2.490 54 L HA -0.005 4.332 4.340 -0.005 0.000 0.274 54 L C -0.293 176.405 176.870 -0.287 0.000 1.201 54 L CA 0.790 55.469 54.840 -0.267 0.000 0.869 54 L CB 0.280 42.034 42.059 -0.509 0.000 1.123 54 L HN 0.068 nan 8.230 nan 0.000 0.484 55 E N 4.019 123.954 120.200 -0.442 0.000 2.195 55 E HA 0.538 4.885 4.350 -0.005 0.000 0.271 55 E C -1.127 175.042 176.600 -0.718 0.000 0.923 55 E CA -0.693 55.359 56.400 -0.580 0.000 0.790 55 E CB 1.703 30.962 29.700 -0.736 0.000 1.155 55 E HN 0.613 nan 8.360 nan 0.000 0.402 56 Q N 0.537 120.062 119.800 -0.459 0.000 2.511 56 Q HA 0.588 4.925 4.340 -0.005 0.000 0.289 56 Q C -1.569 174.486 176.000 0.091 0.000 1.021 56 Q CA -0.885 54.827 55.803 -0.153 0.000 0.785 56 Q CB 2.954 31.591 28.738 -0.168 0.000 1.472 56 Q HN 0.218 nan 8.270 nan 0.000 0.411 57 V N 2.116 122.173 119.914 0.237 0.000 2.524 57 V HA 0.346 4.464 4.120 -0.005 0.000 0.297 57 V C -1.340 174.821 176.094 0.112 0.000 1.035 57 V CA -0.639 61.802 62.300 0.235 0.000 0.867 57 V CB 1.502 33.528 31.823 0.338 0.000 1.004 57 V HN 0.520 nan 8.190 nan 0.000 0.426 58 L N 5.864 127.125 121.223 0.064 0.000 2.312 58 L HA 0.695 5.032 4.340 -0.005 0.000 0.281 58 L C -0.153 176.765 176.870 0.079 0.000 1.070 58 L CA -0.030 54.833 54.840 0.038 0.000 0.805 58 L CB 1.740 43.809 42.059 0.016 0.000 1.174 58 L HN 0.420 nan 8.230 nan 0.000 0.434 59 V N 1.650 121.608 119.914 0.073 0.000 2.612 59 V HA 0.227 4.344 4.120 -0.005 0.000 0.301 59 V C -0.627 175.510 176.094 0.072 0.000 1.059 59 V CA -0.794 61.563 62.300 0.094 0.000 0.886 59 V CB 1.936 33.826 31.823 0.111 0.000 1.007 59 V HN 0.853 nan 8.190 nan 0.000 0.426 60 C N 6.375 125.714 119.300 0.064 0.000 2.289 60 C HA 0.425 4.882 4.460 -0.005 0.000 0.340 60 C C 1.660 176.682 174.990 0.054 0.000 1.152 60 C CA -0.276 58.777 59.018 0.059 0.000 1.650 60 C CB -1.466 26.294 27.740 0.034 0.000 2.203 60 C HN 0.933 nan 8.230 nan 0.000 0.511 61 L N 3.755 125.009 121.223 0.051 0.000 2.313 61 L HA 0.132 4.470 4.340 -0.005 0.000 0.214 61 L C 0.804 177.689 176.870 0.025 0.000 1.119 61 L CA 0.784 55.638 54.840 0.024 0.000 0.809 61 L CB -0.419 41.634 42.059 -0.009 0.000 0.933 61 L HN 0.716 nan 8.230 nan 0.000 0.449 62 N N -1.583 117.145 118.700 0.047 0.000 2.504 62 N HA 0.479 5.216 4.740 -0.005 0.000 0.268 62 N C -0.094 175.456 175.510 0.065 0.000 1.184 62 N CA 0.558 53.636 53.050 0.047 0.000 0.875 62 N CB 1.567 40.081 38.487 0.045 0.000 1.630 62 N HN 0.117 nan 8.380 nan 0.000 0.486 63 G N 1.092 109.925 108.800 0.055 0.000 2.547 63 G HA2 -0.011 3.946 3.960 -0.005 0.000 0.271 63 G HA3 -0.011 3.946 3.960 -0.005 0.000 0.271 63 G C -0.649 174.279 174.900 0.046 0.000 1.209 63 G CA 0.307 45.443 45.100 0.060 0.000 0.959 63 G HN 1.799 nan 8.290 nan 0.000 0.563 64 S N -1.752 113.974 115.700 0.043 0.000 2.588 64 S HA 0.795 5.262 4.470 -0.005 0.000 0.269 64 S C -0.388 174.182 174.600 -0.049 0.000 1.157 64 S CA 0.364 58.566 58.200 0.003 0.000 0.824 64 S CB 1.551 64.753 63.200 0.003 0.000 1.126 64 S HN 2.589 nan 8.310 nan 0.000 0.464 65 C N 0.021 119.249 119.300 -0.121 0.000 3.239 65 C HA 0.854 5.312 4.460 -0.005 0.000 0.329 65 C C -0.824 174.050 174.990 -0.193 0.000 1.252 65 C CA -0.865 57.974 59.018 -0.297 0.000 1.323 65 C CB 0.951 28.375 27.740 -0.526 0.000 1.663 65 C HN 1.267 nan 8.230 nan 0.000 0.487 66 R N 1.428 121.820 120.500 -0.179 0.000 2.343 66 R HA 0.763 5.100 4.340 -0.005 0.000 0.320 66 R C -1.385 174.897 176.300 -0.030 0.000 0.956 66 R CA -0.245 55.815 56.100 -0.067 0.000 0.836 66 R CB 1.256 31.546 30.300 -0.017 0.000 1.151 66 R HN 0.782 nan 8.270 nan 0.000 0.450 67 V N 6.461 126.362 119.914 -0.022 0.000 2.513 67 V HA 0.487 4.604 4.120 -0.005 0.000 0.299 67 V C 0.029 176.138 176.094 0.025 0.000 1.035 67 V CA -0.751 61.553 62.300 0.007 0.000 0.889 67 V CB 1.869 33.683 31.823 -0.016 0.000 0.988 67 V HN 0.704 nan 8.190 nan 0.000 0.440 68 I N 5.062 125.656 120.570 0.041 0.000 2.433 68 I HA 0.495 4.663 4.170 -0.005 0.000 0.292 68 I C -0.791 175.348 176.117 0.037 0.000 1.001 68 I CA -0.403 60.914 61.300 0.028 0.000 1.119 68 I CB 1.773 39.785 38.000 0.019 0.000 1.289 68 I HN 0.321 nan 8.210 nan 0.000 0.438 69 L N 5.297 126.555 121.223 0.058 0.000 2.346 69 L HA 0.563 4.901 4.340 -0.005 0.000 0.276 69 L C -1.008 175.944 176.870 0.137 0.000 1.006 69 L CA -0.577 54.318 54.840 0.091 0.000 0.817 69 L CB 1.951 44.049 42.059 0.066 0.000 1.272 69 L HN 0.504 nan 8.230 nan 0.000 0.421 70 D N 1.741 122.267 120.400 0.211 0.000 2.542 70 D HA 0.134 4.771 4.640 -0.005 0.000 0.252 70 D C -0.245 176.286 176.300 0.386 0.000 1.222 70 D CA -0.389 53.774 54.000 0.273 0.000 0.895 70 D CB 1.629 42.606 40.800 0.296 0.000 1.207 70 D HN 0.585 nan 8.370 nan 0.000 0.558 71 D N 2.481 123.078 120.400 0.329 0.000 2.325 71 D HA 0.199 4.836 4.640 -0.005 0.000 0.225 71 D C 1.426 177.929 176.300 0.339 0.000 1.096 71 D CA 0.332 54.551 54.000 0.365 0.000 0.844 71 D CB 0.051 40.981 40.800 0.217 0.000 0.925 71 D HN 0.635 nan 8.370 nan 0.000 0.513 72 G N 0.617 109.637 108.800 0.368 0.000 2.217 72 G HA2 -0.388 3.569 3.960 -0.005 0.000 0.246 72 G HA3 -0.388 3.569 3.960 -0.005 0.000 0.246 72 G C 0.836 175.768 174.900 0.054 0.000 0.990 72 G CA 0.414 45.578 45.100 0.106 0.000 0.627 72 G HN 0.547 nan 8.290 nan 0.000 0.522 73 N N -0.902 117.851 118.700 0.089 0.000 2.742 73 N HA 0.308 5.046 4.740 -0.005 0.000 0.233 73 N C 0.694 176.244 175.510 0.068 0.000 1.033 73 N CA 0.333 53.415 53.050 0.054 0.000 0.993 73 N CB 0.676 39.189 38.487 0.043 0.000 1.544 73 N HN 0.447 nan 8.380 nan 0.000 0.459 74 I N 1.401 122.022 120.570 0.086 0.000 2.785 74 I HA 0.431 4.598 4.170 -0.005 0.000 0.302 74 I C -1.412 174.763 176.117 0.096 0.000 1.069 74 I CA -0.781 60.565 61.300 0.076 0.000 1.045 74 I CB 2.501 40.536 38.000 0.059 0.000 1.236 74 I HN 0.004 nan 8.210 nan 0.000 0.429 75 I N 5.457 126.072 120.570 0.075 0.000 2.378 75 I HA 0.324 4.491 4.170 -0.005 0.000 0.291 75 I C -0.595 175.553 176.117 0.052 0.000 0.992 75 I CA -0.413 60.931 61.300 0.073 0.000 1.154 75 I CB 1.778 39.809 38.000 0.052 0.000 1.315 75 I HN 0.522 nan 8.210 nan 0.000 0.448 76 Q N 5.250 125.083 119.800 0.054 0.000 2.377 76 Q HA 0.603 4.940 4.340 -0.005 0.000 0.271 76 Q C -1.061 174.954 176.000 0.025 0.000 1.077 76 Q CA -0.870 54.955 55.803 0.037 0.000 0.820 76 Q CB 3.124 31.887 28.738 0.041 0.000 1.347 76 Q HN 0.514 nan 8.270 nan 0.000 0.444 77 E N 2.052 122.259 120.200 0.011 0.000 2.314 77 E HA 0.700 5.047 4.350 -0.005 0.000 0.272 77 E C -1.823 174.775 176.600 -0.003 0.000 0.884 77 E CA -0.725 55.675 56.400 0.000 0.000 0.753 77 E CB 1.980 31.671 29.700 -0.014 0.000 1.213 77 E HN 0.625 nan 8.360 nan 0.000 0.432 78 I N 2.025 122.592 120.570 -0.006 0.000 2.775 78 I HA 0.314 4.481 4.170 -0.005 0.000 0.295 78 I C -1.444 174.662 176.117 -0.018 0.000 1.287 78 I CA -0.339 60.956 61.300 -0.009 0.000 1.029 78 I CB 2.502 40.499 38.000 -0.006 0.000 1.282 78 I HN 0.473 nan 8.210 nan 0.000 0.426 79 T N 7.621 122.165 114.554 -0.018 0.000 2.733 79 T HA 0.490 4.838 4.350 -0.005 0.000 0.294 79 T C -0.302 174.386 174.700 -0.021 0.000 0.956 79 T CA -0.287 61.798 62.100 -0.025 0.000 0.987 79 T CB 0.351 69.207 68.868 -0.020 0.000 0.920 79 T HN 0.285 nan 8.240 nan 0.000 0.470 80 L N 4.795 125.999 121.223 -0.031 0.000 2.265 80 L HA 0.428 4.765 4.340 -0.005 0.000 0.288 80 L C 0.397 177.262 176.870 -0.010 0.000 1.058 80 L CA -0.381 54.450 54.840 -0.015 0.000 0.809 80 L CB 0.602 42.653 42.059 -0.013 0.000 1.179 80 L HN 0.719 nan 8.230 nan 0.000 0.429 81 D N -0.286 120.117 120.400 0.005 0.000 2.640 81 D HA 0.056 4.693 4.640 -0.005 0.000 0.282 81 D C -0.098 176.214 176.300 0.020 0.000 1.558 81 D CA -0.196 53.811 54.000 0.012 0.000 0.820 81 D CB 0.465 41.269 40.800 0.008 0.000 1.243 81 D HN 0.213 nan 8.370 nan 0.000 0.456 82 S N 0.548 116.264 115.700 0.026 0.000 2.614 82 S HA 0.532 4.999 4.470 -0.005 0.000 0.288 82 S C -2.285 172.346 174.600 0.051 0.000 1.137 82 S CA -1.287 56.933 58.200 0.033 0.000 0.992 82 S CB 1.863 65.080 63.200 0.030 0.000 1.026 82 S HN -0.236 nan 8.310 nan 0.000 0.486 83 P HA 0.108 nan 4.420 nan 0.000 0.230 83 P C 0.742 178.107 177.300 0.109 0.000 1.158 83 P CA 0.568 63.703 63.100 0.058 0.000 0.769 83 P CB 0.065 31.779 31.700 0.025 0.000 0.807 84 A N -1.037 121.855 122.820 0.120 0.000 2.251 84 A HA 0.191 4.508 4.320 -0.005 0.000 0.209 84 A C 0.641 178.362 177.584 0.230 0.000 1.187 84 A CA 0.278 52.432 52.037 0.196 0.000 0.823 84 A CB -0.217 18.853 19.000 0.116 0.000 0.846 84 A HN 0.034 nan 8.150 nan 0.000 0.486 85 V N 0.237 120.245 119.914 0.157 0.000 2.417 85 V HA 0.636 4.753 4.120 -0.005 0.000 0.291 85 V C 0.520 176.674 176.094 0.101 0.000 1.024 85 V CA -0.219 62.112 62.300 0.052 0.000 0.861 85 V CB 1.327 33.157 31.823 0.013 0.000 0.985 85 V HN 0.360 nan 8.190 nan 0.000 0.436 86 G N 3.437 112.223 108.800 -0.024 0.000 2.420 86 G HA2 0.677 4.634 3.960 -0.005 0.000 0.331 86 G HA3 0.677 4.634 3.960 -0.005 0.000 0.331 86 G C -1.625 173.275 174.900 -0.000 0.000 1.168 86 G CA -0.620 44.532 45.100 0.087 0.000 0.936 86 G HN 0.584 nan 8.290 nan 0.000 0.479 87 L N 1.745 123.005 121.223 0.062 0.000 2.343 87 L HA 0.529 4.866 4.340 -0.005 0.000 0.278 87 L C -1.131 175.803 176.870 0.106 0.000 0.996 87 L CA -1.164 53.709 54.840 0.054 0.000 0.831 87 L CB 1.354 43.425 42.059 0.020 0.000 1.232 87 L HN 0.543 nan 8.230 nan 0.000 0.413 88 Y N 5.217 125.525 120.300 0.012 0.000 2.359 88 Y HA 0.533 5.080 4.550 -0.004 0.000 0.334 88 Y C -0.733 175.180 175.900 0.022 0.000 1.058 88 Y CA -0.275 57.857 58.100 0.052 0.000 1.244 88 Y CB 0.954 39.451 38.460 0.061 0.000 1.187 88 Y HN 0.362 nan 8.280 nan 0.000 0.510 89 V N 7.871 127.379 119.914 -0.677 0.000 2.284 89 V HA 0.453 4.571 4.120 -0.005 0.000 0.274 89 V C 0.688 176.280 176.094 -0.837 0.000 1.023 89 V CA -0.439 61.499 62.300 -0.603 0.000 0.808 89 V CB 0.551 32.070 31.823 -0.507 0.000 1.035 89 V HN 1.043 nan 8.190 nan 0.000 0.445 90 G N 5.655 114.010 108.800 -0.743 0.000 2.588 90 G HA2 0.554 4.511 3.960 -0.005 0.000 0.278 90 G HA3 0.554 4.511 3.960 -0.005 0.000 0.278 90 G C -2.649 172.190 174.900 -0.101 0.000 1.307 90 G CA -1.217 43.646 45.100 -0.395 0.000 1.016 90 G HN 0.518 nan 8.290 nan 0.000 0.503 91 P HA 0.323 nan 4.420 nan 0.000 0.272 91 P C 0.332 177.754 177.300 0.205 0.000 1.230 91 P CA 1.131 64.297 63.100 0.110 0.000 0.788 91 P CB 1.096 32.866 31.700 0.117 0.000 0.949 92 A N -0.522 122.484 122.820 0.310 0.000 2.887 92 A HA -0.121 4.196 4.320 -0.005 0.000 0.257 92 A C 0.064 177.965 177.584 0.527 0.000 1.372 92 A CA 0.916 53.243 52.037 0.482 0.000 0.879 92 A CB -2.425 16.815 19.000 0.401 0.000 1.082 92 A HN 0.296 nan 8.150 nan 0.000 0.703 93 V N 1.025 121.139 119.914 0.335 0.000 2.407 93 V HA 0.413 4.530 4.120 -0.005 0.000 0.291 93 V C 0.410 176.579 176.094 0.125 0.000 1.018 93 V CA -0.641 61.815 62.300 0.259 0.000 0.842 93 V CB 1.599 33.502 31.823 0.134 0.000 0.996 93 V HN 0.587 nan 8.190 nan 0.000 0.426 94 W N 7.395 128.454 121.300 -0.401 0.000 2.216 94 W HA 0.353 5.011 4.660 -0.004 0.000 0.326 94 W C -0.627 175.756 176.519 -0.227 0.000 1.319 94 W CA 0.348 57.340 57.345 -0.590 0.000 1.213 94 W CB 0.704 29.606 29.460 -0.930 0.000 1.171 94 W HN 0.829 nan 8.180 nan 0.000 0.557 95 H N 2.189 120.781 119.070 -0.798 0.000 2.980 95 H HA 0.582 5.135 4.556 -0.006 0.000 0.367 95 H C -1.583 173.282 175.328 -0.773 0.000 1.206 95 H CA -0.965 54.758 56.048 -0.542 0.000 1.126 95 H CB 1.675 31.244 29.762 -0.321 0.000 1.838 95 H HN 0.450 nan 8.280 nan 0.000 0.552 96 E N 1.486 121.428 120.200 -0.431 0.000 2.383 96 E HA 0.509 4.856 4.350 -0.005 0.000 0.275 96 E C -0.942 175.557 176.600 -0.170 0.000 0.918 96 E CA -0.884 55.191 56.400 -0.540 0.000 0.764 96 E CB 3.296 32.490 29.700 -0.843 0.000 1.252 96 E HN 0.438 nan 8.360 nan 0.000 0.449 97 M N 2.318 121.830 119.600 -0.146 0.000 2.259 97 M HA 0.432 4.909 4.480 -0.005 0.000 0.304 97 M C -0.983 175.248 176.300 -0.115 0.000 1.019 97 M CA -0.518 54.752 55.300 -0.049 0.000 0.922 97 M CB 1.644 34.329 32.600 0.142 0.000 1.600 97 M HN 0.427 nan 8.290 nan 0.000 0.433 98 H N 0.955 120.010 119.070 -0.024 0.000 2.894 98 H HA 0.275 4.829 4.556 -0.004 0.000 0.368 98 H C -0.830 174.462 175.328 -0.060 0.000 1.181 98 H CA -0.455 55.636 56.048 0.071 0.000 1.146 98 H CB 1.780 31.580 29.762 0.063 0.000 1.839 98 H HN 0.666 nan 8.280 nan 0.000 0.557 99 D N 0.812 121.350 120.400 0.229 0.000 2.697 99 D HA -0.201 4.437 4.640 -0.005 0.000 0.235 99 D C -0.689 175.655 176.300 0.073 0.000 1.167 99 D CA 0.828 54.913 54.000 0.141 0.000 0.656 99 D CB -1.687 39.160 40.800 0.079 0.000 1.025 99 D HN 0.254 nan 8.370 nan 0.000 0.419 100 F N 1.038 121.034 119.950 0.077 0.000 2.504 100 F HA 0.121 4.645 4.527 -0.004 0.000 0.369 100 F C 1.709 177.544 175.800 0.058 0.000 1.082 100 F CA -0.378 57.662 58.000 0.067 0.000 1.216 100 F CB 0.559 39.595 39.000 0.059 0.000 1.108 100 F HN -0.077 nan 8.300 nan 0.000 0.554 101 S N 1.130 116.948 115.700 0.196 0.000 2.584 101 S HA 0.040 4.508 4.470 -0.005 0.000 0.270 101 S C 1.318 176.011 174.600 0.155 0.000 1.346 101 S CA -0.284 58.000 58.200 0.140 0.000 1.018 101 S CB 1.080 64.337 63.200 0.095 0.000 0.899 101 S HN 0.751 nan 8.310 nan 0.000 0.542 102 S N 0.537 116.303 115.700 0.110 0.000 2.419 102 S HA -0.186 4.282 4.470 -0.005 0.000 0.235 102 S C 1.008 175.668 174.600 0.101 0.000 1.019 102 S CA 1.096 59.353 58.200 0.094 0.000 0.982 102 S CB -0.794 62.446 63.200 0.067 0.000 0.789 102 S HN 0.929 nan 8.310 nan 0.000 0.490 103 D N 0.094 120.555 120.400 0.100 0.000 2.342 103 D HA 0.163 4.800 4.640 -0.005 0.000 0.221 103 D C 0.469 176.844 176.300 0.125 0.000 1.101 103 D CA -0.597 53.462 54.000 0.099 0.000 0.837 103 D CB -1.160 39.683 40.800 0.072 0.000 0.938 103 D HN 0.390 nan 8.370 nan 0.000 0.508 104 C N 0.643 120.042 119.300 0.164 0.000 2.679 104 C HA 0.382 4.839 4.460 -0.005 0.000 0.417 104 C C 0.125 175.256 174.990 0.235 0.000 1.302 104 C CA -0.101 59.041 59.018 0.207 0.000 1.973 104 C CB -0.141 27.794 27.740 0.325 0.000 2.715 104 C HN 0.203 nan 8.230 nan 0.000 0.628 105 V N 7.556 127.598 119.914 0.214 0.000 2.524 105 V HA 0.399 4.516 4.120 -0.005 0.000 0.297 105 V C -0.273 175.953 176.094 0.219 0.000 1.035 105 V CA -0.315 62.120 62.300 0.225 0.000 0.867 105 V CB 1.370 33.270 31.823 0.127 0.000 1.004 105 V HN 0.916 nan 8.190 nan 0.000 0.426 106 M N 6.870 126.649 119.600 0.298 0.000 2.167 106 M HA 0.675 5.152 4.480 -0.005 0.000 0.333 106 M C -0.995 175.443 176.300 0.231 0.000 1.030 106 M CA -0.042 55.411 55.300 0.256 0.000 0.963 106 M CB 1.482 34.300 32.600 0.363 0.000 1.589 106 M HN 0.670 nan 8.290 nan 0.000 0.431 107 M N 5.555 125.233 119.600 0.130 0.000 2.404 107 M HA 0.673 5.150 4.480 -0.005 0.000 0.338 107 M C -1.974 174.299 176.300 -0.045 0.000 1.150 107 M CA -0.630 54.718 55.300 0.080 0.000 1.016 107 M CB 1.607 34.233 32.600 0.044 0.000 1.672 107 M HN 0.620 nan 8.290 nan 0.000 0.448 108 V N 5.653 125.426 119.914 -0.236 0.000 2.531 108 V HA 0.451 4.568 4.120 -0.005 0.000 0.301 108 V C -0.856 175.097 176.094 -0.236 0.000 1.034 108 V CA -0.780 61.297 62.300 -0.371 0.000 0.865 108 V CB 1.971 33.222 31.823 -0.953 0.000 0.995 108 V HN 0.784 nan 8.190 nan 0.000 0.424 109 L N 4.376 125.588 121.223 -0.019 0.000 2.282 109 L HA 0.860 5.197 4.340 -0.005 0.000 0.288 109 L C 0.353 177.362 176.870 0.232 0.000 1.033 109 L CA 0.029 54.944 54.840 0.124 0.000 0.807 109 L CB 1.516 43.670 42.059 0.159 0.000 1.209 109 L HN 0.780 nan 8.230 nan 0.000 0.423 110 A N 1.141 124.079 122.820 0.197 0.000 2.365 110 A HA 0.584 4.902 4.320 -0.005 0.000 0.318 110 A C 0.684 178.277 177.584 0.014 0.000 1.091 110 A CA -0.072 51.994 52.037 0.048 0.000 0.763 110 A CB 1.440 20.489 19.000 0.082 0.000 1.248 110 A HN 0.766 nan 8.150 nan 0.000 0.442 111 S N 0.486 115.969 115.700 -0.361 0.000 2.515 111 S HA 0.040 4.508 4.470 -0.005 0.000 0.231 111 S C 0.312 174.813 174.600 -0.165 0.000 0.987 111 S CA 1.218 59.255 58.200 -0.272 0.000 0.936 111 S CB -0.095 62.762 63.200 -0.571 0.000 0.766 111 S HN 0.742 nan 8.310 nan 0.000 0.528 112 D N -1.167 119.135 120.400 -0.164 0.000 2.615 112 D HA 0.341 4.978 4.640 -0.005 0.000 0.267 112 D C -1.198 175.061 176.300 -0.069 0.000 1.236 112 D CA -0.828 53.058 54.000 -0.190 0.000 0.839 112 D CB 1.208 41.914 40.800 -0.158 0.000 1.380 112 D HN 0.173 nan 8.370 nan 0.000 0.433 113 Y N 0.459 120.782 120.300 0.038 0.000 2.511 113 Y HA -0.013 4.537 4.550 0.001 0.000 0.347 113 Y C 0.721 176.673 175.900 0.086 0.000 1.257 113 Y CA -0.442 57.704 58.100 0.078 0.000 1.469 113 Y CB 0.328 38.828 38.460 0.066 0.000 1.353 113 Y HN 0.291 nan 8.280 nan 0.000 0.617 114 Y N 2.609 123.026 120.300 0.195 0.000 2.805 114 Y HA -0.001 4.542 4.550 -0.012 0.000 0.337 114 Y C -0.258 175.706 175.900 0.107 0.000 1.252 114 Y CA -0.089 58.071 58.100 0.100 0.000 1.515 114 Y CB 0.324 38.812 38.460 0.046 0.000 1.305 114 Y HN 0.529 nan 8.280 nan 0.000 0.600 115 D N 5.020 125.018 120.400 -0.671 0.000 2.319 115 D HA 0.110 4.747 4.640 -0.005 0.000 0.237 115 D C 0.308 176.328 176.300 -0.466 0.000 1.353 115 D CA -0.330 53.383 54.000 -0.479 0.000 0.992 115 D CB 0.558 41.261 40.800 -0.162 0.000 1.368 115 D HN 0.810 nan 8.370 nan 0.000 0.564 116 E N 0.551 120.360 120.200 -0.653 0.000 2.233 116 E HA -0.204 4.144 4.350 -0.005 0.000 0.199 116 E C 1.578 178.145 176.600 -0.056 0.000 1.004 116 E CA 1.895 58.087 56.400 -0.346 0.000 0.819 116 E CB 0.356 29.915 29.700 -0.236 0.000 0.738 116 E HN 0.615 nan 8.360 nan 0.000 0.478 117 T N -1.978 112.546 114.554 -0.050 0.000 3.085 117 T HA -0.101 4.246 4.350 -0.005 0.000 0.263 117 T C 1.193 175.924 174.700 0.052 0.000 1.127 117 T CA 0.928 63.029 62.100 0.002 0.000 1.103 117 T CB 0.081 68.937 68.868 -0.020 0.000 0.921 117 T HN -0.090 nan 8.240 nan 0.000 0.510 118 D N 0.529 120.977 120.400 0.079 0.000 2.519 118 D HA 0.149 4.786 4.640 -0.005 0.000 0.238 118 D C -1.078 175.242 176.300 0.032 0.000 1.192 118 D CA -0.447 53.576 54.000 0.039 0.000 0.835 118 D CB -0.496 40.291 40.800 -0.021 0.000 0.975 118 D HN 0.449 nan 8.370 nan 0.000 0.490 119 Y N -0.319 119.931 120.300 -0.083 0.000 2.429 119 Y HA 0.463 5.010 4.550 -0.006 0.000 0.342 119 Y C 0.293 176.117 175.900 -0.127 0.000 1.004 119 Y CA -1.047 56.950 58.100 -0.171 0.000 1.075 119 Y CB 1.580 39.893 38.460 -0.245 0.000 1.214 119 Y HN -0.148 nan 8.280 nan 0.000 0.455 120 I N 4.236 124.819 120.570 0.022 0.000 2.405 120 I HA 0.385 4.552 4.170 -0.005 0.000 0.280 120 I C 0.379 176.626 176.117 0.217 0.000 1.027 120 I CA -0.363 60.999 61.300 0.103 0.000 1.161 120 I CB 1.128 39.196 38.000 0.113 0.000 1.300 120 I HN 0.650 nan 8.210 nan 0.000 0.463 121 R N 3.165 123.802 120.500 0.229 0.000 2.334 121 R HA 0.193 4.531 4.340 -0.005 0.000 0.216 121 R C 0.144 176.704 176.300 0.432 0.000 0.905 121 R CA 0.121 56.385 56.100 0.273 0.000 1.064 121 R CB 0.353 30.743 30.300 0.150 0.000 1.046 121 R HN 0.574 nan 8.270 nan 0.000 0.508 122 Q N -0.053 119.998 119.800 0.419 0.000 2.333 122 Q HA 0.105 4.443 4.340 -0.005 0.000 0.265 122 Q C -0.441 175.776 176.000 0.361 0.000 0.989 122 Q CA -0.446 55.574 55.803 0.360 0.000 0.842 122 Q CB 1.406 30.266 28.738 0.203 0.000 1.262 122 Q HN 0.084 nan 8.270 nan 0.000 0.451 123 Y N 3.567 123.907 120.300 0.065 0.000 2.114 123 Y HA -0.321 4.225 4.550 -0.005 0.000 0.282 123 Y C 0.920 176.802 175.900 -0.030 0.000 1.165 123 Y CA 2.753 60.673 58.100 -0.301 0.000 1.148 123 Y CB 0.244 38.373 38.460 -0.552 0.000 0.972 123 Y HN 0.764 nan 8.280 nan 0.000 0.504 124 D N -0.787 119.587 120.400 -0.044 0.000 2.144 124 D HA -0.202 4.435 4.640 -0.005 0.000 0.199 124 D C 1.694 177.948 176.300 -0.077 0.000 0.984 124 D CA 1.429 55.371 54.000 -0.097 0.000 0.834 124 D CB -0.380 40.422 40.800 0.005 0.000 0.955 124 D HN 0.277 nan 8.370 nan 0.000 0.465 125 N N -0.092 118.625 118.700 0.029 0.000 2.120 125 N HA -0.131 4.606 4.740 -0.005 0.000 0.188 125 N C 1.467 177.037 175.510 0.101 0.000 1.024 125 N CA 0.501 53.593 53.050 0.071 0.000 0.852 125 N CB -0.455 38.098 38.487 0.110 0.000 1.003 125 N HN 0.208 nan 8.380 nan 0.000 0.424 126 F N 2.447 122.381 119.950 -0.027 0.000 2.069 126 F HA -0.145 4.379 4.527 -0.005 0.000 0.298 126 F C 1.932 177.697 175.800 -0.059 0.000 1.113 126 F CA 1.414 59.426 58.000 0.019 0.000 1.214 126 F CB -0.199 38.802 39.000 0.001 0.000 0.978 126 F HN -0.186 nan 8.300 nan 0.000 0.474 127 K N 1.133 121.215 120.400 -0.530 0.000 2.009 127 K HA -0.186 4.131 4.320 -0.005 0.000 0.210 127 K C 2.090 178.484 176.600 -0.343 0.000 1.049 127 K CA 1.805 57.737 56.287 -0.591 0.000 0.929 127 K CB -0.753 31.440 32.500 -0.512 0.000 0.714 127 K HN 0.364 nan 8.250 nan 0.000 0.440 128 K N -0.411 119.881 120.400 -0.180 0.000 2.063 128 K HA -0.196 4.122 4.320 -0.005 0.000 0.208 128 K C 2.246 178.810 176.600 -0.060 0.000 1.048 128 K CA 1.457 57.690 56.287 -0.091 0.000 0.928 128 K CB -0.376 32.112 32.500 -0.021 0.000 0.713 128 K HN 0.110 nan 8.250 nan 0.000 0.442 129 Y N 1.804 122.002 120.300 -0.170 0.000 2.165 129 Y HA -0.231 4.318 4.550 -0.002 0.000 0.286 129 Y C 1.911 177.700 175.900 -0.185 0.000 1.155 129 Y CA 1.184 59.208 58.100 -0.127 0.000 1.164 129 Y CB -0.104 38.320 38.460 -0.060 0.000 0.978 129 Y HN -0.043 nan 8.280 nan 0.000 0.513 130 I N 0.118 120.487 120.570 -0.335 0.000 2.226 130 I HA -0.284 3.883 4.170 -0.005 0.000 0.245 130 I C 2.652 178.582 176.117 -0.311 0.000 1.100 130 I CA 1.453 62.497 61.300 -0.427 0.000 1.374 130 I CB -1.891 35.767 38.000 -0.570 0.000 1.057 130 I HN 0.333 nan 8.210 nan 0.000 0.413 131 A N 1.095 123.766 122.820 -0.249 0.000 1.883 131 A HA -0.284 4.033 4.320 -0.005 0.000 0.217 131 A C 2.476 179.963 177.584 -0.162 0.000 1.186 131 A CA 2.263 54.196 52.037 -0.174 0.000 0.624 131 A CB -0.698 18.220 19.000 -0.137 0.000 0.822 131 A HN 0.441 nan 8.150 nan 0.000 0.444 132 K N -0.216 120.079 120.400 -0.174 0.000 2.032 132 K HA -0.138 4.179 4.320 -0.005 0.000 0.209 132 K C 1.871 178.356 176.600 -0.191 0.000 1.048 132 K CA 1.850 58.044 56.287 -0.155 0.000 0.927 132 K CB -0.376 32.048 32.500 -0.126 0.000 0.712 132 K HN 0.494 nan 8.250 nan 0.000 0.441 133 I N 1.608 121.997 120.570 -0.302 0.000 2.335 133 I HA -0.293 3.874 4.170 -0.005 0.000 0.251 133 I C 1.969 177.987 176.117 -0.165 0.000 1.129 133 I CA 0.932 62.069 61.300 -0.271 0.000 1.402 133 I CB -0.471 37.309 38.000 -0.367 0.000 1.069 133 I HN 0.310 nan 8.210 nan 0.000 0.424 134 N N 1.042 119.648 118.700 -0.157 0.000 2.058 134 N HA -0.123 4.614 4.740 -0.005 0.000 0.191 134 N C 1.978 177.439 175.510 -0.082 0.000 1.037 134 N CA 1.263 54.249 53.050 -0.107 0.000 0.848 134 N CB -0.494 37.932 38.487 -0.101 0.000 1.021 134 N HN 0.281 nan 8.380 nan 0.000 0.422 135 L N 1.023 122.196 121.223 -0.084 0.000 2.021 135 L HA -0.187 4.150 4.340 -0.005 0.000 0.215 135 L C 0.871 177.708 176.870 -0.054 0.000 1.074 135 L CA 1.271 56.074 54.840 -0.062 0.000 0.760 135 L CB -0.780 41.243 42.059 -0.059 0.000 0.889 135 L HN 0.301 nan 8.230 nan 0.000 0.433 136 E N 0.000 120.161 120.200 -0.064 0.000 2.725 136 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 136 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 136 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440