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 3jv8_1_G DATA FIRST_RESID 2 DATA SEQUENCE VFEGHLVGTG LKVGVVVGRF NEFITSKLLG GALDGLKRHG VEENDIDVAW DATA SEQUENCE VPGAFEIPLI AKKMANSGKY DAVITLGTVI RGATTHYDYV CNEVAKGVAS DATA SEQUENCE LSLQTDIPVI FGVLTTETIE QAIERAGTKA GNKGYESAVA AIEMAHLSKH DATA SEQUENCE WA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.173 176.094 0.132 0.000 1.182 2 V CA 0.000 62.361 62.300 0.101 0.000 1.235 2 V CB 0.000 31.853 31.823 0.050 0.000 1.184 3 F N 3.454 123.418 119.950 0.022 0.000 2.303 3 F HA 0.714 5.241 4.527 0.000 0.000 0.368 3 F C 0.653 176.470 175.800 0.027 0.000 1.105 3 F CA 0.417 58.433 58.000 0.027 0.000 1.153 3 F CB 0.798 39.815 39.000 0.028 0.000 1.362 3 F HN 0.694 nan 8.300 nan 0.000 0.511 4 E N 2.566 122.688 120.200 -0.129 0.000 2.285 4 E HA 0.801 5.151 4.350 0.000 0.000 0.254 4 E C -0.487 176.044 176.600 -0.116 0.000 1.011 4 E CA -0.682 55.680 56.400 -0.064 0.000 0.873 4 E CB 0.942 30.609 29.700 -0.054 0.000 1.229 4 E HN 0.743 nan 8.360 nan 0.000 0.422 5 G N -0.193 108.588 108.800 -0.032 0.000 2.415 5 G HA2 0.473 4.433 3.960 0.000 0.000 0.327 5 G HA3 0.473 4.433 3.960 0.000 0.000 0.327 5 G C -0.243 174.653 174.900 -0.007 0.000 1.182 5 G CA -0.336 44.770 45.100 0.010 0.000 0.924 5 G HN 0.602 nan 8.290 nan 0.000 0.470 6 H N 0.947 119.954 119.070 -0.105 0.000 2.711 6 H HA 0.169 4.725 4.556 0.000 0.000 0.381 6 H C -0.018 175.163 175.328 -0.244 0.000 1.535 6 H CA 0.312 56.212 56.048 -0.247 0.000 1.470 6 H CB 1.668 31.107 29.762 -0.538 0.000 1.551 6 H HN 0.333 nan 8.280 nan 0.000 0.613 7 L N 1.554 122.450 121.223 -0.546 0.000 3.500 7 L HA 0.194 4.534 4.340 0.000 0.000 0.320 7 L C -0.830 175.948 176.870 -0.153 0.000 1.205 7 L CA 0.323 54.994 54.840 -0.282 0.000 1.117 7 L CB 0.517 42.446 42.059 -0.216 0.000 1.542 7 L HN 0.201 nan 8.230 nan 0.000 0.622 8 V N 0.870 120.695 119.914 -0.149 0.000 2.432 8 V HA 0.625 4.745 4.120 0.000 0.000 0.275 8 V C 1.006 177.199 176.094 0.166 0.000 1.043 8 V CA 0.121 62.483 62.300 0.103 0.000 0.925 8 V CB 0.940 32.867 31.823 0.173 0.000 0.985 8 V HN 0.299 nan 8.190 nan 0.000 0.466 9 G N 2.316 111.231 108.800 0.192 0.000 4.699 9 G HA2 0.199 4.159 3.960 0.000 0.000 0.308 9 G HA3 0.199 4.159 3.960 0.000 0.000 0.308 9 G C 0.846 175.849 174.900 0.173 0.000 1.399 9 G CA 0.012 45.270 45.100 0.262 0.000 1.221 9 G HN 0.667 nan 8.290 nan 0.000 0.596 10 T N 0.540 115.183 114.554 0.149 0.000 2.635 10 T HA -0.084 4.266 4.350 0.000 0.000 0.267 10 T C 1.747 176.490 174.700 0.073 0.000 1.040 10 T CA 1.810 63.967 62.100 0.094 0.000 1.156 10 T CB 0.053 68.965 68.868 0.074 0.000 0.863 10 T HN 0.405 nan 8.240 nan 0.000 0.430 11 G N 1.082 109.924 108.800 0.070 0.000 4.373 11 G HA2 0.589 4.549 3.960 0.000 0.000 0.337 11 G HA3 0.589 4.549 3.960 0.000 0.000 0.337 11 G C -0.655 174.253 174.900 0.015 0.000 1.442 11 G CA -0.410 44.710 45.100 0.033 0.000 1.150 11 G HN 0.323 nan 8.290 nan 0.000 0.517 12 L N 0.178 121.418 121.223 0.029 0.000 2.333 12 L HA 0.625 4.966 4.340 0.000 0.000 0.269 12 L C -0.298 176.584 176.870 0.020 0.000 1.010 12 L CA -1.210 53.637 54.840 0.012 0.000 0.818 12 L CB 2.716 44.798 42.059 0.038 0.000 1.306 12 L HN 0.081 nan 8.230 nan 0.000 0.430 13 K N 1.533 121.944 120.400 0.020 0.000 2.527 13 K HA 0.494 4.814 4.320 0.000 0.000 0.240 13 K C -1.348 175.348 176.600 0.160 0.000 0.989 13 K CA -0.228 56.091 56.287 0.052 0.000 0.985 13 K CB 1.209 33.694 32.500 -0.025 0.000 1.221 13 K HN 0.238 nan 8.250 nan 0.000 0.458 14 V N 1.783 121.803 119.914 0.177 0.000 2.547 14 V HA 0.759 4.879 4.120 0.000 0.000 0.299 14 V C 0.440 176.600 176.094 0.110 0.000 1.040 14 V CA -0.976 61.404 62.300 0.133 0.000 0.913 14 V CB 1.898 33.738 31.823 0.029 0.000 0.992 14 V HN 0.759 nan 8.190 nan 0.000 0.449 15 G N 2.193 110.860 108.800 -0.222 0.000 2.513 15 G HA2 0.661 4.621 3.960 0.000 0.000 0.317 15 G HA3 0.661 4.621 3.960 0.000 0.000 0.317 15 G C -1.458 173.207 174.900 -0.392 0.000 1.277 15 G CA -0.509 44.202 45.100 -0.648 0.000 0.955 15 G HN 0.557 nan 8.290 nan 0.000 0.484 16 V N 1.598 121.323 119.914 -0.316 0.000 2.656 16 V HA 0.523 4.643 4.120 0.000 0.000 0.307 16 V C -0.443 175.484 176.094 -0.279 0.000 1.051 16 V CA -0.746 61.399 62.300 -0.258 0.000 0.893 16 V CB 1.970 33.659 31.823 -0.223 0.000 0.999 16 V HN 0.553 nan 8.190 nan 0.000 0.426 17 V N 5.381 125.145 119.914 -0.249 0.000 2.350 17 V HA 0.468 4.588 4.120 0.000 0.000 0.285 17 V C -0.296 175.643 176.094 -0.259 0.000 1.014 17 V CA -0.462 61.699 62.300 -0.233 0.000 0.831 17 V CB 1.726 33.461 31.823 -0.146 0.000 1.000 17 V HN 0.620 nan 8.190 nan 0.000 0.433 18 V N 3.686 123.357 119.914 -0.405 0.000 2.513 18 V HA 0.688 4.808 4.120 0.000 0.000 0.299 18 V C 0.813 176.801 176.094 -0.175 0.000 1.035 18 V CA -0.489 61.556 62.300 -0.425 0.000 0.889 18 V CB 1.976 33.268 31.823 -0.884 0.000 0.988 18 V HN 0.875 nan 8.190 nan 0.000 0.440 19 G N 2.441 111.246 108.800 0.009 0.000 2.353 19 G HA2 0.344 4.304 3.960 0.000 0.000 0.284 19 G HA3 0.344 4.304 3.960 0.000 0.000 0.284 19 G C 0.572 175.680 174.900 0.346 0.000 1.172 19 G CA -0.379 44.831 45.100 0.183 0.000 0.854 19 G HN 0.787 nan 8.290 nan 0.000 0.485 20 R N 2.066 122.824 120.500 0.432 0.000 2.090 20 R HA -0.011 4.330 4.340 0.000 0.000 0.228 20 R C 0.635 177.120 176.300 0.308 0.000 1.110 20 R CA -0.107 56.242 56.100 0.415 0.000 0.973 20 R CB -0.188 30.280 30.300 0.279 0.000 0.869 20 R HN 0.436 nan 8.270 nan 0.000 0.440 21 F N 2.809 122.857 119.950 0.165 0.000 2.607 21 F HA -0.051 4.476 4.527 0.000 0.000 0.374 21 F C 0.313 176.198 175.800 0.142 0.000 1.104 21 F CA 0.614 58.694 58.000 0.133 0.000 1.296 21 F CB 0.312 39.387 39.000 0.126 0.000 1.085 21 F HN 0.274 nan 8.300 nan 0.000 0.584 22 N N 2.809 121.178 118.700 -0.552 0.000 2.754 22 N HA -0.277 4.463 4.740 0.000 0.000 0.248 22 N C 1.323 176.833 175.510 0.000 0.000 1.093 22 N CA 1.213 54.091 53.050 -0.288 0.000 0.699 22 N CB -1.322 37.060 38.487 -0.175 0.000 1.016 22 N HN 0.905 nan 8.380 nan 0.000 0.552 23 E N -0.514 119.709 120.200 0.039 0.000 2.233 23 E HA -0.222 4.128 4.350 0.000 0.000 0.199 23 E C 1.587 178.254 176.600 0.112 0.000 1.004 23 E CA 1.052 57.519 56.400 0.112 0.000 0.819 23 E CB -0.202 29.530 29.700 0.054 0.000 0.738 23 E HN 0.538 nan 8.360 nan 0.000 0.478 24 F N 0.468 120.401 119.950 -0.028 0.000 2.202 24 F HA -0.229 4.298 4.527 0.000 0.000 0.301 24 F C 1.770 177.570 175.800 0.001 0.000 1.082 24 F CA 1.094 59.082 58.000 -0.020 0.000 1.313 24 F CB 0.190 39.163 39.000 -0.043 0.000 1.024 24 F HN 0.113 nan 8.300 nan 0.000 0.495 25 I N -0.716 119.968 120.570 0.190 0.000 2.899 25 I HA -0.106 4.064 4.170 0.000 0.000 0.257 25 I C 2.603 178.763 176.117 0.071 0.000 1.115 25 I CA 1.522 62.897 61.300 0.124 0.000 1.451 25 I CB -1.720 36.358 38.000 0.129 0.000 1.251 25 I HN 0.132 nan 8.210 nan 0.000 0.456 26 T N -1.399 113.212 114.554 0.094 0.000 2.849 26 T HA -0.175 4.175 4.350 0.000 0.000 0.270 26 T C 2.090 176.857 174.700 0.112 0.000 1.066 26 T CA 1.792 63.949 62.100 0.094 0.000 1.130 26 T CB -0.505 68.450 68.868 0.145 0.000 0.864 26 T HN 0.190 nan 8.240 nan 0.000 0.481 27 S N 1.399 117.175 115.700 0.127 0.000 2.363 27 S HA -0.146 4.324 4.470 0.000 0.000 0.218 27 S C 2.149 176.779 174.600 0.051 0.000 1.035 27 S CA 1.098 59.373 58.200 0.124 0.000 1.043 27 S CB -0.386 62.828 63.200 0.024 0.000 0.986 27 S HN 0.381 nan 8.310 nan 0.000 0.423 28 K N 0.774 121.167 120.400 -0.011 0.000 2.211 28 K HA -0.024 4.296 4.320 0.000 0.000 0.204 28 K C 2.002 178.606 176.600 0.007 0.000 1.047 28 K CA 0.605 56.882 56.287 -0.017 0.000 0.935 28 K CB -0.850 31.622 32.500 -0.046 0.000 0.728 28 K HN 0.364 nan 8.250 nan 0.000 0.452 29 L N 0.802 122.033 121.223 0.013 0.000 2.093 29 L HA -0.106 4.234 4.340 0.000 0.000 0.208 29 L C 2.095 178.960 176.870 -0.010 0.000 1.085 29 L CA 1.076 55.918 54.840 0.004 0.000 0.755 29 L CB -0.494 41.563 42.059 -0.002 0.000 0.904 29 L HN 0.064 nan 8.230 nan 0.000 0.435 30 L N -0.657 120.558 121.223 -0.013 0.000 2.072 30 L HA 0.093 4.433 4.340 0.000 0.000 0.205 30 L C 2.322 179.191 176.870 -0.002 0.000 1.079 30 L CA 1.980 56.794 54.840 -0.043 0.000 0.752 30 L CB -1.468 40.548 42.059 -0.071 0.000 0.906 30 L HN 0.222 nan 8.230 nan 0.000 0.436 31 G N -0.904 107.912 108.800 0.026 0.000 2.479 31 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 31 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 31 G C 1.459 176.388 174.900 0.049 0.000 1.115 31 G CA 0.638 45.759 45.100 0.035 0.000 0.757 31 G HN 0.618 nan 8.290 nan 0.000 0.560 32 G N 0.843 109.675 108.800 0.053 0.000 2.394 32 G HA2 0.112 4.072 3.960 0.000 0.000 0.215 32 G HA3 0.112 4.072 3.960 0.000 0.000 0.215 32 G C 1.979 176.961 174.900 0.136 0.000 1.165 32 G CA 1.374 46.539 45.100 0.108 0.000 0.784 32 G HN 0.584 nan 8.290 nan 0.000 0.535 33 A N 0.153 123.004 122.820 0.052 0.000 1.898 33 A HA 0.291 4.611 4.320 0.000 0.000 0.214 33 A C 2.192 179.784 177.584 0.013 0.000 1.183 33 A CA 0.669 52.708 52.037 0.004 0.000 0.622 33 A CB -0.328 18.642 19.000 -0.049 0.000 0.824 33 A HN 0.316 nan 8.150 nan 0.000 0.444 34 L N -0.722 120.512 121.223 0.018 0.000 2.650 34 L HA -0.004 4.336 4.340 0.000 0.000 0.235 34 L C 0.577 177.478 176.870 0.051 0.000 1.149 34 L CA 0.559 55.413 54.840 0.023 0.000 0.887 34 L CB 0.063 42.131 42.059 0.016 0.000 1.021 34 L HN 0.279 nan 8.230 nan 0.000 0.441 35 D N -2.066 118.383 120.400 0.082 0.000 2.480 35 D HA 0.106 4.746 4.640 0.000 0.000 0.243 35 D C 1.764 178.169 176.300 0.176 0.000 1.120 35 D CA 0.667 54.731 54.000 0.107 0.000 0.835 35 D CB 0.693 41.550 40.800 0.095 0.000 1.204 35 D HN 0.222 nan 8.370 nan 0.000 0.513 36 G N 0.652 109.575 108.800 0.206 0.000 2.426 36 G HA2 -0.024 3.936 3.960 0.000 0.000 0.214 36 G HA3 -0.024 3.936 3.960 0.000 0.000 0.214 36 G C 1.664 176.660 174.900 0.162 0.000 1.156 36 G CA 0.122 45.354 45.100 0.220 0.000 0.802 36 G HN 0.158 nan 8.290 nan 0.000 0.534 37 L N 0.101 121.364 121.223 0.066 0.000 2.005 37 L HA -0.023 4.317 4.340 0.000 0.000 0.207 37 L C 2.947 179.876 176.870 0.098 0.000 1.072 37 L CA 1.254 56.128 54.840 0.058 0.000 0.744 37 L CB -0.377 41.694 42.059 0.019 0.000 0.895 37 L HN 0.128 nan 8.230 nan 0.000 0.433 38 K N 0.093 120.541 120.400 0.081 0.000 2.020 38 K HA -0.201 4.119 4.320 0.000 0.000 0.212 38 K C 2.112 178.754 176.600 0.070 0.000 1.050 38 K CA 1.600 57.928 56.287 0.069 0.000 0.929 38 K CB -0.202 32.332 32.500 0.056 0.000 0.714 38 K HN 0.266 nan 8.250 nan 0.000 0.443 39 R N -0.229 120.317 120.500 0.077 0.000 2.307 39 R HA -0.038 4.302 4.340 0.000 0.000 0.199 39 R C 1.092 177.367 176.300 -0.041 0.000 1.000 39 R CA 0.629 56.743 56.100 0.023 0.000 1.023 39 R CB -0.078 30.235 30.300 0.022 0.000 0.908 39 R HN 0.345 nan 8.270 nan 0.000 0.473 40 H N -0.970 118.117 119.070 0.030 0.000 2.526 40 H HA 0.143 4.699 4.556 0.000 0.000 0.274 40 H C 1.071 176.414 175.328 0.025 0.000 0.999 40 H CA 0.647 56.703 56.048 0.015 0.000 1.157 40 H CB 0.843 30.595 29.762 -0.017 0.000 1.407 40 H HN 0.417 nan 8.280 nan 0.000 0.568 41 G N 0.065 108.929 108.800 0.106 0.000 2.175 41 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 41 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 41 G C -0.008 174.944 174.900 0.086 0.000 0.982 41 G CA 0.233 45.384 45.100 0.084 0.000 0.641 41 G HN 0.216 nan 8.290 nan 0.000 0.527 42 V N 0.721 120.691 119.914 0.094 0.000 2.498 42 V HA 0.456 4.576 4.120 0.000 0.000 0.279 42 V C 0.899 177.028 176.094 0.057 0.000 1.048 42 V CA -0.814 61.530 62.300 0.073 0.000 0.967 42 V CB 1.544 33.406 31.823 0.065 0.000 0.988 42 V HN 0.388 nan 8.190 nan 0.000 0.473 43 E N 2.906 123.135 120.200 0.047 0.000 2.529 43 E HA -0.073 4.277 4.350 0.000 0.000 0.259 43 E C 1.174 177.798 176.600 0.040 0.000 0.966 43 E CA 0.329 56.752 56.400 0.039 0.000 0.937 43 E CB 0.505 30.224 29.700 0.033 0.000 0.923 43 E HN 0.872 nan 8.360 nan 0.000 0.468 44 E N 2.631 122.853 120.200 0.037 0.000 2.347 44 E HA -0.190 4.160 4.350 0.000 0.000 0.196 44 E C 0.396 177.018 176.600 0.036 0.000 1.008 44 E CA 0.987 57.409 56.400 0.036 0.000 0.852 44 E CB -0.078 29.642 29.700 0.033 0.000 0.783 44 E HN 0.466 nan 8.360 nan 0.000 0.505 45 N N 0.288 119.008 118.700 0.034 0.000 2.236 45 N HA -0.004 4.736 4.740 0.000 0.000 0.196 45 N C 0.225 175.757 175.510 0.036 0.000 1.114 45 N CA 0.037 53.107 53.050 0.033 0.000 0.859 45 N CB 0.507 39.009 38.487 0.026 0.000 0.982 45 N HN -0.019 nan 8.380 nan 0.000 0.493 46 D N 1.013 121.438 120.400 0.041 0.000 2.670 46 D HA 0.267 4.907 4.640 0.000 0.000 0.255 46 D C -0.773 175.573 176.300 0.076 0.000 1.286 46 D CA -0.077 53.951 54.000 0.046 0.000 0.830 46 D CB 0.230 41.050 40.800 0.034 0.000 1.065 46 D HN 0.145 nan 8.370 nan 0.000 0.486 47 I N 0.633 121.247 120.570 0.075 0.000 2.466 47 I HA 0.270 4.440 4.170 0.000 0.000 0.289 47 I C -0.540 175.624 176.117 0.078 0.000 1.026 47 I CA -0.837 60.509 61.300 0.076 0.000 1.078 47 I CB 2.078 40.100 38.000 0.037 0.000 1.249 47 I HN -0.295 nan 8.210 nan 0.000 0.429 48 D N 5.630 126.087 120.400 0.095 0.000 2.192 48 D HA 0.495 5.135 4.640 0.000 0.000 0.246 48 D C -0.678 175.586 176.300 -0.061 0.000 1.042 48 D CA -0.200 53.838 54.000 0.063 0.000 0.847 48 D CB 2.989 43.897 40.800 0.180 0.000 1.186 48 D HN 0.033 nan 8.370 nan 0.000 0.461 49 V N 1.127 121.007 119.914 -0.057 0.000 2.495 49 V HA 0.691 4.811 4.120 0.000 0.000 0.298 49 V C -0.142 175.858 176.094 -0.157 0.000 1.031 49 V CA -0.858 61.339 62.300 -0.171 0.000 0.871 49 V CB 1.673 33.377 31.823 -0.199 0.000 0.988 49 V HN 0.681 nan 8.190 nan 0.000 0.432 50 A N 4.465 127.140 122.820 -0.242 0.000 2.293 50 A HA 0.651 4.971 4.320 0.000 0.000 0.312 50 A C -1.193 176.289 177.584 -0.169 0.000 1.309 50 A CA -0.476 51.487 52.037 -0.123 0.000 0.839 50 A CB 0.293 19.242 19.000 -0.084 0.000 1.155 50 A HN 0.832 nan 8.150 nan 0.000 0.501 51 W N 3.097 124.405 121.300 0.013 0.000 2.388 51 W HA 0.445 5.105 4.660 0.000 0.000 0.308 51 W C 0.473 177.012 176.519 0.034 0.000 1.263 51 W CA -0.191 57.169 57.345 0.025 0.000 1.286 51 W CB 1.314 30.791 29.460 0.028 0.000 1.294 51 W HN 0.650 nan 8.180 nan 0.000 0.493 52 V N 2.774 122.830 119.914 0.236 0.000 2.850 52 V HA 0.527 4.647 4.120 0.000 0.000 0.315 52 V C -1.825 174.397 176.094 0.213 0.000 1.064 52 V CA -2.535 59.872 62.300 0.180 0.000 0.979 52 V CB 1.474 33.365 31.823 0.113 0.000 1.039 52 V HN 0.315 nan 8.190 nan 0.000 0.452 53 P HA 0.067 nan 4.420 nan 0.000 0.213 53 P C 0.644 178.070 177.300 0.209 0.000 1.176 53 P CA 2.259 65.456 63.100 0.162 0.000 0.919 53 P CB -0.088 31.678 31.700 0.109 0.000 0.791 54 G N -4.022 104.888 108.800 0.183 0.000 2.721 54 G HA2 0.477 4.437 3.960 0.000 0.000 0.296 54 G HA3 0.477 4.437 3.960 0.000 0.000 0.296 54 G C 0.535 175.539 174.900 0.173 0.000 1.383 54 G CA -0.011 45.214 45.100 0.208 0.000 0.788 54 G HN 0.124 nan 8.290 nan 0.000 0.500 55 A N -0.540 122.383 122.820 0.172 0.000 1.903 55 A HA -0.048 4.272 4.320 0.000 0.000 0.219 55 A C 2.108 179.770 177.584 0.131 0.000 1.191 55 A CA 2.418 54.532 52.037 0.129 0.000 0.638 55 A CB -0.785 18.287 19.000 0.120 0.000 0.823 55 A HN 0.921 nan 8.150 nan 0.000 0.451 56 F N 0.634 120.598 119.950 0.024 0.000 2.236 56 F HA -0.188 4.339 4.527 0.000 0.000 0.302 56 F C 1.841 177.652 175.800 0.019 0.000 1.073 56 F CA 2.104 60.110 58.000 0.010 0.000 1.336 56 F CB -0.032 38.965 39.000 -0.005 0.000 1.040 56 F HN 0.303 nan 8.300 nan 0.000 0.507 57 E N -0.338 119.998 120.200 0.227 0.000 2.478 57 E HA 0.061 4.411 4.350 0.000 0.000 0.194 57 E C 2.106 178.751 176.600 0.076 0.000 1.045 57 E CA 0.229 56.722 56.400 0.157 0.000 0.868 57 E CB -0.201 29.587 29.700 0.146 0.000 0.885 57 E HN 0.439 nan 8.360 nan 0.000 0.505 58 I N 1.847 122.447 120.570 0.050 0.000 2.493 58 I HA -0.138 4.032 4.170 0.000 0.000 0.254 58 I C -0.750 175.363 176.117 -0.005 0.000 1.160 58 I CA 0.718 62.028 61.300 0.017 0.000 1.445 58 I CB -1.046 36.964 38.000 0.017 0.000 1.086 58 I HN 0.128 nan 8.210 nan 0.000 0.433 59 P HA -0.166 nan 4.420 nan 0.000 0.216 59 P C 1.907 179.196 177.300 -0.018 0.000 1.153 59 P CA 1.168 64.244 63.100 -0.039 0.000 0.844 59 P CB 0.038 31.681 31.700 -0.095 0.000 0.787 60 L N -0.028 121.193 121.223 -0.002 0.000 1.988 60 L HA -0.072 4.268 4.340 0.000 0.000 0.207 60 L C 2.512 179.391 176.870 0.015 0.000 1.071 60 L CA 1.773 56.622 54.840 0.015 0.000 0.744 60 L CB -1.384 40.698 42.059 0.038 0.000 0.893 60 L HN -0.202 nan 8.230 nan 0.000 0.433 61 I N -0.418 120.162 120.570 0.017 0.000 2.394 61 I HA -0.213 3.957 4.170 0.000 0.000 0.251 61 I C 2.457 178.566 176.117 -0.014 0.000 1.136 61 I CA 0.939 62.245 61.300 0.010 0.000 1.425 61 I CB -0.565 37.444 38.000 0.015 0.000 1.079 61 I HN 0.372 nan 8.210 nan 0.000 0.425 62 A N 0.871 123.676 122.820 -0.024 0.000 2.015 62 A HA -0.232 4.088 4.320 0.000 0.000 0.219 62 A C 2.407 179.977 177.584 -0.024 0.000 1.163 62 A CA 1.576 53.587 52.037 -0.043 0.000 0.646 62 A CB -0.415 18.563 19.000 -0.037 0.000 0.806 62 A HN 0.373 nan 8.150 nan 0.000 0.448 63 K N 0.248 120.645 120.400 -0.005 0.000 2.025 63 K HA -0.099 4.221 4.320 0.000 0.000 0.207 63 K C 1.465 178.078 176.600 0.021 0.000 1.049 63 K CA 1.473 57.765 56.287 0.009 0.000 0.933 63 K CB -0.195 32.311 32.500 0.011 0.000 0.714 63 K HN 0.381 nan 8.250 nan 0.000 0.438 64 K N 0.032 120.445 120.400 0.023 0.000 2.555 64 K HA 0.011 4.331 4.320 0.000 0.000 0.193 64 K C 1.732 178.367 176.600 0.058 0.000 1.032 64 K CA 0.532 56.842 56.287 0.038 0.000 1.004 64 K CB 0.126 32.648 32.500 0.036 0.000 0.804 64 K HN 0.289 nan 8.250 nan 0.000 0.496 65 M N -0.909 118.718 119.600 0.044 0.000 2.657 65 M HA 0.071 4.551 4.480 0.000 0.000 0.262 65 M C 2.192 178.585 176.300 0.156 0.000 1.213 65 M CA 0.469 55.819 55.300 0.084 0.000 1.182 65 M CB 0.198 32.729 32.600 -0.115 0.000 1.303 65 M HN 0.147 nan 8.290 nan 0.000 0.501 66 A N 0.996 123.858 122.820 0.071 0.000 1.897 66 A HA -0.097 4.223 4.320 0.000 0.000 0.215 66 A C 1.635 179.261 177.584 0.071 0.000 1.181 66 A CA 1.594 53.677 52.037 0.077 0.000 0.620 66 A CB -1.002 18.018 19.000 0.033 0.000 0.821 66 A HN 0.553 nan 8.150 nan 0.000 0.443 67 N N -0.222 118.512 118.700 0.056 0.000 2.381 67 N HA -0.110 4.630 4.740 0.000 0.000 0.182 67 N C 1.741 177.280 175.510 0.047 0.000 1.025 67 N CA 0.831 53.907 53.050 0.044 0.000 0.888 67 N CB -0.043 38.467 38.487 0.039 0.000 0.965 67 N HN 0.477 nan 8.380 nan 0.000 0.438 68 S N 0.440 116.186 115.700 0.078 0.000 2.442 68 S HA -0.060 4.410 4.470 0.000 0.000 0.236 68 S C 1.338 175.951 174.600 0.021 0.000 1.007 68 S CA 0.983 59.226 58.200 0.072 0.000 0.965 68 S CB -0.573 62.721 63.200 0.156 0.000 0.773 68 S HN 0.517 nan 8.310 nan 0.000 0.504 69 G N 1.486 110.303 108.800 0.029 0.000 2.366 69 G HA2 -0.294 3.666 3.960 0.000 0.000 0.299 69 G HA3 -0.294 3.666 3.960 0.000 0.000 0.299 69 G C 0.392 175.235 174.900 -0.094 0.000 1.020 69 G CA 0.814 45.902 45.100 -0.021 0.000 1.026 69 G HN 0.622 nan 8.290 nan 0.000 0.512 70 K N -1.183 119.106 120.400 -0.185 0.000 2.481 70 K HA 0.295 4.615 4.320 0.000 0.000 0.210 70 K C -0.295 175.915 176.600 -0.649 0.000 1.161 70 K CA -0.188 55.812 56.287 -0.478 0.000 1.023 70 K CB 0.677 32.752 32.500 -0.708 0.000 0.971 70 K HN 0.391 nan 8.250 nan 0.000 0.577 71 Y N 0.314 120.594 120.300 -0.033 0.000 2.462 71 Y HA 0.263 4.813 4.550 0.000 0.000 0.346 71 Y C 0.418 176.289 175.900 -0.049 0.000 0.976 71 Y CA -1.143 56.934 58.100 -0.038 0.000 1.044 71 Y CB 1.738 40.178 38.460 -0.035 0.000 1.230 71 Y HN -0.115 nan 8.280 nan 0.000 0.455 72 D N 1.394 121.845 120.400 0.085 0.000 2.224 72 D HA 0.164 4.804 4.640 0.000 0.000 0.205 72 D C 0.252 176.560 176.300 0.013 0.000 0.965 72 D CA 1.074 55.079 54.000 0.008 0.000 0.852 72 D CB 0.337 41.113 40.800 -0.039 0.000 0.947 72 D HN 0.535 nan 8.370 nan 0.000 0.494 73 A N -0.340 122.508 122.820 0.045 0.000 2.604 73 A HA 0.544 4.864 4.320 0.000 0.000 0.295 73 A C -1.405 176.168 177.584 -0.018 0.000 1.067 73 A CA -0.601 51.441 52.037 0.008 0.000 0.683 73 A CB 1.653 20.646 19.000 -0.012 0.000 1.281 73 A HN -0.117 nan 8.150 nan 0.000 0.407 74 V N 2.339 122.220 119.914 -0.056 0.000 2.487 74 V HA 0.462 4.582 4.120 0.000 0.000 0.298 74 V C -0.425 175.608 176.094 -0.102 0.000 1.028 74 V CA -0.263 61.961 62.300 -0.127 0.000 0.860 74 V CB 1.491 33.228 31.823 -0.143 0.000 0.991 74 V HN 0.699 nan 8.190 nan 0.000 0.427 75 I N 4.150 124.642 120.570 -0.130 0.000 2.359 75 I HA 0.430 4.600 4.170 0.000 0.000 0.294 75 I C 0.370 176.408 176.117 -0.132 0.000 0.987 75 I CA -0.264 60.967 61.300 -0.115 0.000 1.225 75 I CB 1.945 39.873 38.000 -0.120 0.000 1.366 75 I HN 0.691 nan 8.210 nan 0.000 0.466 76 T N 4.717 119.204 114.554 -0.112 0.000 2.770 76 T HA 0.622 4.972 4.350 0.000 0.000 0.297 76 T C -0.597 174.001 174.700 -0.171 0.000 0.997 76 T CA -0.705 61.323 62.100 -0.120 0.000 0.949 76 T CB 0.825 69.665 68.868 -0.047 0.000 0.941 76 T HN 0.128 nan 8.240 nan 0.000 0.457 77 L N 3.129 124.248 121.223 -0.172 0.000 2.329 77 L HA 0.958 5.298 4.340 0.000 0.000 0.279 77 L C 0.639 177.434 176.870 -0.124 0.000 1.014 77 L CA 0.054 54.794 54.840 -0.168 0.000 0.814 77 L CB 1.442 43.398 42.059 -0.170 0.000 1.257 77 L HN 1.143 nan 8.230 nan 0.000 0.424 78 G N 0.775 109.518 108.800 -0.095 0.000 2.451 78 G HA2 0.595 4.555 3.960 0.000 0.000 0.292 78 G HA3 0.595 4.555 3.960 0.000 0.000 0.292 78 G C -1.660 173.247 174.900 0.010 0.000 1.427 78 G CA -0.426 44.668 45.100 -0.011 0.000 0.792 78 G HN 0.411 nan 8.290 nan 0.000 0.498 79 T N -0.239 114.367 114.554 0.087 0.000 3.032 79 T HA 0.598 4.948 4.350 0.000 0.000 0.312 79 T C -1.052 173.760 174.700 0.185 0.000 1.078 79 T CA -0.375 61.788 62.100 0.104 0.000 1.028 79 T CB 1.820 70.744 68.868 0.093 0.000 1.091 79 T HN 0.760 nan 8.240 nan 0.000 0.457 80 V N 4.604 124.630 119.914 0.186 0.000 2.577 80 V HA 0.618 4.738 4.120 0.000 0.000 0.303 80 V C -0.632 175.676 176.094 0.358 0.000 1.042 80 V CA -0.791 61.667 62.300 0.263 0.000 0.872 80 V CB 1.706 33.606 31.823 0.128 0.000 0.998 80 V HN 0.791 nan 8.190 nan 0.000 0.423 81 I N 3.616 124.426 120.570 0.400 0.000 2.569 81 I HA 0.545 4.715 4.170 0.000 0.000 0.296 81 I C 0.349 176.625 176.117 0.266 0.000 1.028 81 I CA -0.979 60.508 61.300 0.312 0.000 1.082 81 I CB 1.801 39.895 38.000 0.157 0.000 1.264 81 I HN 0.438 nan 8.210 nan 0.000 0.429 82 R N 2.721 123.132 120.500 -0.149 0.000 2.538 82 R HA 0.072 4.412 4.340 0.000 0.000 0.273 82 R C 0.273 176.529 176.300 -0.073 0.000 0.967 82 R CA 0.365 56.203 56.100 -0.437 0.000 1.101 82 R CB 0.297 30.302 30.300 -0.492 0.000 0.908 82 R HN 0.973 nan 8.270 nan 0.000 0.411 83 G N 0.300 109.096 108.800 -0.006 0.000 3.122 83 G HA2 0.453 4.413 3.960 0.000 0.000 0.180 83 G HA3 0.453 4.413 3.960 0.000 0.000 0.180 83 G C 0.103 175.012 174.900 0.014 0.000 1.279 83 G CA 0.297 45.428 45.100 0.052 0.000 0.987 83 G HN 0.540 nan 8.290 nan 0.000 0.589 84 A N -1.177 121.664 122.820 0.035 0.000 2.169 84 A HA 0.437 4.757 4.320 0.000 0.000 0.210 84 A C 1.401 179.010 177.584 0.041 0.000 1.168 84 A CA 1.611 53.661 52.037 0.023 0.000 0.813 84 A CB -0.477 18.535 19.000 0.020 0.000 0.861 84 A HN 1.013 nan 8.150 nan 0.000 0.481 85 T N -3.835 110.765 114.554 0.077 0.000 2.949 85 T HA 0.395 4.745 4.350 0.000 0.000 0.287 85 T C 0.852 175.639 174.700 0.145 0.000 1.034 85 T CA 0.343 62.509 62.100 0.111 0.000 1.018 85 T CB 1.115 70.064 68.868 0.135 0.000 1.135 85 T HN 0.270 nan 8.240 nan 0.000 0.532 86 T N -2.179 112.464 114.554 0.149 0.000 3.215 86 T HA -0.017 4.333 4.350 0.000 0.000 0.254 86 T C 1.433 176.191 174.700 0.096 0.000 1.149 86 T CA 0.871 63.017 62.100 0.076 0.000 1.042 86 T CB -0.958 67.926 68.868 0.027 0.000 0.966 86 T HN 0.871 nan 8.240 nan 0.000 0.534 87 H N 0.480 119.662 119.070 0.186 0.000 2.387 87 H HA -0.179 4.377 4.556 0.000 0.000 0.299 87 H C 1.802 177.245 175.328 0.192 0.000 1.099 87 H CA 1.994 58.191 56.048 0.248 0.000 1.315 87 H CB -0.552 29.308 29.762 0.164 0.000 1.380 87 H HN 0.616 nan 8.280 nan 0.000 0.513 88 Y N 0.840 121.193 120.300 0.087 0.000 2.207 88 Y HA -0.228 4.322 4.550 0.000 0.000 0.287 88 Y C 1.717 177.575 175.900 -0.070 0.000 1.156 88 Y CA 1.798 59.920 58.100 0.036 0.000 1.182 88 Y CB -0.128 38.372 38.460 0.066 0.000 0.979 88 Y HN 0.294 nan 8.280 nan 0.000 0.521 89 D N -0.357 119.980 120.400 -0.105 0.000 2.097 89 D HA -0.182 4.458 4.640 0.000 0.000 0.197 89 D C 1.884 177.977 176.300 -0.345 0.000 0.984 89 D CA 1.713 55.536 54.000 -0.297 0.000 0.826 89 D CB -0.685 39.887 40.800 -0.379 0.000 0.973 89 D HN 0.468 nan 8.370 nan 0.000 0.460 90 Y N 0.966 121.224 120.300 -0.070 0.000 2.293 90 Y HA -0.096 4.454 4.550 0.000 0.000 0.291 90 Y C 2.511 178.380 175.900 -0.052 0.000 1.137 90 Y CA 0.129 58.198 58.100 -0.052 0.000 1.202 90 Y CB -0.909 37.535 38.460 -0.026 0.000 0.990 90 Y HN -0.174 nan 8.280 nan 0.000 0.537 91 V N -1.247 118.663 119.914 -0.008 0.000 2.229 91 V HA -0.310 3.810 4.120 0.000 0.000 0.243 91 V C 2.439 178.482 176.094 -0.085 0.000 1.042 91 V CA 1.772 64.085 62.300 0.021 0.000 1.000 91 V CB -1.037 30.755 31.823 -0.051 0.000 0.637 91 V HN 0.519 nan 8.190 nan 0.000 0.446 92 C N 0.144 119.308 119.300 -0.226 0.000 2.385 92 C HA -0.239 4.221 4.460 0.000 0.000 0.275 92 C C 2.724 177.634 174.990 -0.133 0.000 1.207 92 C CA 1.859 60.754 59.018 -0.206 0.000 1.760 92 C CB -1.733 25.764 27.740 -0.405 0.000 2.051 92 C HN 0.751 nan 8.230 nan 0.000 0.467 93 N N 0.426 119.042 118.700 -0.141 0.000 2.018 93 N HA -0.191 4.549 4.740 0.000 0.000 0.196 93 N C 1.628 177.053 175.510 -0.142 0.000 1.043 93 N CA 1.530 54.511 53.050 -0.116 0.000 0.856 93 N CB -0.170 38.282 38.487 -0.060 0.000 1.042 93 N HN 0.504 nan 8.380 nan 0.000 0.423 94 E N 0.450 120.559 120.200 -0.152 0.000 2.153 94 E HA -0.100 4.250 4.350 0.000 0.000 0.194 94 E C 2.225 178.652 176.600 -0.288 0.000 0.988 94 E CA 0.458 56.701 56.400 -0.260 0.000 0.811 94 E CB -0.291 29.138 29.700 -0.452 0.000 0.746 94 E HN 0.313 nan 8.360 nan 0.000 0.466 95 V N 1.608 121.394 119.914 -0.214 0.000 2.244 95 V HA -0.161 3.959 4.120 0.000 0.000 0.244 95 V C 1.978 178.014 176.094 -0.097 0.000 1.042 95 V CA 1.761 64.008 62.300 -0.088 0.000 1.006 95 V CB -0.707 31.158 31.823 0.069 0.000 0.641 95 V HN 0.229 nan 8.190 nan 0.000 0.446 96 A N -0.886 121.788 122.820 -0.243 0.000 2.324 96 A HA 0.057 4.377 4.320 0.000 0.000 0.240 96 A C 1.834 179.144 177.584 -0.457 0.000 1.347 96 A CA 1.044 52.620 52.037 -0.768 0.000 1.036 96 A CB -0.422 18.018 19.000 -0.934 0.000 0.917 96 A HN 0.572 nan 8.150 nan 0.000 0.519 97 K N -2.021 118.208 120.400 -0.285 0.000 2.585 97 K HA 0.144 4.464 4.320 0.000 0.000 0.198 97 K C 1.798 178.302 176.600 -0.159 0.000 1.403 97 K CA 0.798 56.962 56.287 -0.204 0.000 1.021 97 K CB -0.228 32.173 32.500 -0.165 0.000 1.558 97 K HN 0.282 nan 8.250 nan 0.000 0.524 98 G N 1.250 109.956 108.800 -0.156 0.000 2.464 98 G HA2 -0.156 3.804 3.960 0.000 0.000 0.214 98 G HA3 -0.156 3.804 3.960 0.000 0.000 0.214 98 G C 1.330 176.180 174.900 -0.084 0.000 1.218 98 G CA 1.020 46.051 45.100 -0.115 0.000 0.794 98 G HN 0.095 nan 8.290 nan 0.000 0.542 99 V N 1.591 121.465 119.914 -0.067 0.000 2.527 99 V HA -0.180 3.940 4.120 0.000 0.000 0.255 99 V C 3.034 179.099 176.094 -0.049 0.000 1.081 99 V CA 2.132 64.428 62.300 -0.006 0.000 1.092 99 V CB -0.804 31.103 31.823 0.140 0.000 0.673 99 V HN 0.544 nan 8.190 nan 0.000 0.470 100 A N -1.794 120.941 122.820 -0.141 0.000 1.884 100 A HA 0.052 4.372 4.320 0.000 0.000 0.212 100 A C 2.265 179.768 177.584 -0.135 0.000 1.265 100 A CA 1.488 53.383 52.037 -0.236 0.000 0.626 100 A CB -0.040 18.744 19.000 -0.359 0.000 0.943 100 A HN 0.426 nan 8.150 nan 0.000 0.466 101 S N -1.729 113.906 115.700 -0.108 0.000 2.651 101 S HA 0.152 4.622 4.470 0.000 0.000 0.259 101 S C 1.317 175.889 174.600 -0.046 0.000 1.073 101 S CA -0.011 58.151 58.200 -0.063 0.000 1.090 101 S CB 0.090 63.253 63.200 -0.062 0.000 1.042 101 S HN 0.275 nan 8.310 nan 0.000 0.581 102 L N 2.363 123.551 121.223 -0.059 0.000 2.054 102 L HA -0.035 4.305 4.340 0.000 0.000 0.220 102 L C 1.456 178.314 176.870 -0.019 0.000 1.081 102 L CA 1.737 56.551 54.840 -0.043 0.000 0.780 102 L CB -0.985 41.041 42.059 -0.056 0.000 0.893 102 L HN 0.236 nan 8.230 nan 0.000 0.438 103 S N -1.027 114.664 115.700 -0.015 0.000 3.456 103 S HA 0.153 4.623 4.470 0.000 0.000 0.229 103 S C 1.300 175.917 174.600 0.030 0.000 1.416 103 S CA -0.187 58.018 58.200 0.009 0.000 1.197 103 S CB -0.574 62.629 63.200 0.005 0.000 1.201 103 S HN 0.366 nan 8.310 nan 0.000 0.479 104 L N 0.445 121.690 121.223 0.037 0.000 2.515 104 L HA 0.169 4.509 4.340 0.000 0.000 0.223 104 L C 2.298 179.246 176.870 0.130 0.000 1.079 104 L CA 0.320 55.201 54.840 0.069 0.000 0.857 104 L CB 0.012 42.091 42.059 0.034 0.000 1.050 104 L HN 0.353 nan 8.230 nan 0.000 0.476 105 Q N -0.954 118.905 119.800 0.098 0.000 2.152 105 Q HA -0.259 4.081 4.340 0.000 0.000 0.206 105 Q C 2.111 178.274 176.000 0.272 0.000 0.985 105 Q CA 2.158 58.045 55.803 0.139 0.000 0.863 105 Q CB -0.277 28.505 28.738 0.073 0.000 0.904 105 Q HN 0.403 nan 8.270 nan 0.000 0.422 106 T N -0.622 114.039 114.554 0.179 0.000 2.942 106 T HA -0.037 4.313 4.350 0.000 0.000 0.265 106 T C 0.820 175.550 174.700 0.049 0.000 1.062 106 T CA 1.568 63.738 62.100 0.118 0.000 1.139 106 T CB -0.571 68.329 68.868 0.054 0.000 0.883 106 T HN 0.561 nan 8.240 nan 0.000 0.468 107 D N -0.186 120.286 120.400 0.120 0.000 2.907 107 D HA -0.112 4.528 4.640 0.000 0.000 0.226 107 D C 0.074 176.329 176.300 -0.074 0.000 1.141 107 D CA 1.047 55.067 54.000 0.033 0.000 0.779 107 D CB -2.591 38.044 40.800 -0.275 0.000 1.095 107 D HN 0.668 nan 8.370 nan 0.000 0.430 108 I N -1.026 119.529 120.570 -0.024 0.000 2.474 108 I HA 0.444 4.614 4.170 0.000 0.000 0.294 108 I C -2.228 173.884 176.117 -0.010 0.000 1.005 108 I CA -2.223 59.059 61.300 -0.031 0.000 1.113 108 I CB 2.336 40.331 38.000 -0.008 0.000 1.289 108 I HN -0.107 nan 8.210 nan 0.000 0.436 109 P HA 0.045 nan 4.420 nan 0.000 0.262 109 P C -0.890 176.409 177.300 -0.003 0.000 1.199 109 P CA 0.237 63.334 63.100 -0.005 0.000 0.763 109 P CB 0.420 32.115 31.700 -0.009 0.000 0.790 110 V N 6.688 126.606 119.914 0.007 0.000 2.349 110 V HA 0.233 4.353 4.120 0.000 0.000 0.284 110 V C 0.328 176.439 176.094 0.028 0.000 1.014 110 V CA -0.651 61.653 62.300 0.007 0.000 0.826 110 V CB 1.251 33.080 31.823 0.010 0.000 1.009 110 V HN 0.325 nan 8.190 nan 0.000 0.431 111 I N 5.172 125.750 120.570 0.014 0.000 2.416 111 I HA 0.238 4.409 4.170 0.000 0.000 0.288 111 I C -0.115 176.044 176.117 0.070 0.000 1.051 111 I CA -0.053 61.266 61.300 0.032 0.000 1.375 111 I CB 0.605 38.596 38.000 -0.015 0.000 1.407 111 I HN 0.549 nan 8.210 nan 0.000 0.516 112 F N 6.613 126.539 119.950 -0.040 0.000 2.405 112 F HA 0.563 5.090 4.527 0.000 0.000 0.358 112 F C 0.892 176.672 175.800 -0.032 0.000 1.151 112 F CA -0.623 57.353 58.000 -0.040 0.000 1.161 112 F CB 0.372 39.351 39.000 -0.036 0.000 1.245 112 F HN 0.475 nan 8.300 nan 0.000 0.545 113 G N 6.007 114.519 108.800 -0.481 0.000 4.912 113 G HA2 0.439 4.399 3.960 0.000 0.000 0.307 113 G HA3 0.439 4.399 3.960 0.000 0.000 0.307 113 G C -1.340 173.244 174.900 -0.527 0.000 1.381 113 G CA -0.276 44.565 45.100 -0.432 0.000 1.057 113 G HN 0.437 nan 8.290 nan 0.000 0.593 114 V N 1.886 121.213 119.914 -0.979 0.000 2.347 114 V HA 0.315 4.435 4.120 0.000 0.000 0.280 114 V C 0.481 176.360 176.094 -0.359 0.000 1.021 114 V CA -0.735 61.208 62.300 -0.595 0.000 0.847 114 V CB 1.491 33.006 31.823 -0.514 0.000 0.990 114 V HN 0.334 nan 8.190 nan 0.000 0.444 115 L N 4.373 125.507 121.223 -0.149 0.000 2.462 115 L HA 0.253 4.593 4.340 0.000 0.000 0.272 115 L C 0.696 177.591 176.870 0.042 0.000 1.166 115 L CA 0.581 55.400 54.840 -0.034 0.000 0.880 115 L CB 0.966 43.029 42.059 0.007 0.000 1.142 115 L HN 0.751 nan 8.230 nan 0.000 0.473 116 T N 2.337 116.945 114.554 0.090 0.000 3.064 116 T HA 0.425 4.775 4.350 0.000 0.000 0.367 116 T C -0.122 174.714 174.700 0.227 0.000 1.202 116 T CA -0.470 61.727 62.100 0.163 0.000 1.133 116 T CB 0.378 69.323 68.868 0.129 0.000 1.074 116 T HN 0.795 nan 8.240 nan 0.000 0.519 117 T N 1.490 116.195 114.554 0.251 0.000 2.804 117 T HA 0.633 4.983 4.350 0.000 0.000 0.272 117 T C 0.484 175.247 174.700 0.104 0.000 0.986 117 T CA -0.613 61.583 62.100 0.160 0.000 0.999 117 T CB 1.738 70.667 68.868 0.101 0.000 1.307 117 T HN 0.296 nan 8.240 nan 0.000 0.586 118 E N -0.008 120.203 120.200 0.019 0.000 2.332 118 E HA 0.210 4.560 4.350 0.000 0.000 0.202 118 E C 0.173 176.747 176.600 -0.043 0.000 0.877 118 E CA 0.536 56.896 56.400 -0.067 0.000 0.979 118 E CB 0.654 30.319 29.700 -0.059 0.000 0.969 118 E HN 0.726 nan 8.360 nan 0.000 0.495 119 T N 1.055 115.605 114.554 -0.007 0.000 2.912 119 T HA 0.421 4.771 4.350 0.000 0.000 0.288 119 T C 1.484 176.189 174.700 0.008 0.000 1.030 119 T CA -0.579 61.517 62.100 -0.007 0.000 1.020 119 T CB 1.783 70.648 68.868 -0.006 0.000 1.056 119 T HN -0.108 nan 8.240 nan 0.000 0.480 120 I N 0.799 121.366 120.570 -0.005 0.000 2.454 120 I HA -0.131 4.039 4.170 0.000 0.000 0.254 120 I C 2.550 178.669 176.117 0.005 0.000 1.156 120 I CA 1.390 62.684 61.300 -0.009 0.000 1.433 120 I CB -0.102 37.867 38.000 -0.052 0.000 1.082 120 I HN 0.794 nan 8.210 nan 0.000 0.432 121 E N 0.737 120.938 120.200 0.002 0.000 2.216 121 E HA -0.195 4.155 4.350 0.000 0.000 0.192 121 E C 2.077 178.690 176.600 0.022 0.000 0.988 121 E CA 0.680 57.086 56.400 0.011 0.000 0.834 121 E CB 0.197 29.898 29.700 0.002 0.000 0.772 121 E HN 0.560 nan 8.360 nan 0.000 0.479 122 Q N -0.206 119.607 119.800 0.022 0.000 2.096 122 Q HA -0.032 4.308 4.340 0.000 0.000 0.197 122 Q C 2.193 178.216 176.000 0.040 0.000 0.964 122 Q CA 1.030 56.851 55.803 0.029 0.000 0.838 122 Q CB -0.013 28.742 28.738 0.028 0.000 0.906 122 Q HN 0.265 nan 8.270 nan 0.000 0.444 123 A N 1.092 123.941 122.820 0.048 0.000 1.940 123 A HA -0.174 4.146 4.320 0.000 0.000 0.219 123 A C 1.946 179.566 177.584 0.061 0.000 1.176 123 A CA 0.994 53.066 52.037 0.059 0.000 0.631 123 A CB -0.598 18.445 19.000 0.070 0.000 0.814 123 A HN 0.403 nan 8.150 nan 0.000 0.446 124 I N -0.682 119.927 120.570 0.065 0.000 3.001 124 I HA -0.161 4.009 4.170 0.000 0.000 0.268 124 I C 2.073 178.221 176.117 0.052 0.000 1.267 124 I CA 0.915 62.261 61.300 0.077 0.000 1.472 124 I CB -0.119 37.935 38.000 0.090 0.000 1.089 124 I HN 0.461 nan 8.210 nan 0.000 0.468 125 E N 0.285 120.509 120.200 0.040 0.000 2.112 125 E HA -0.152 4.198 4.350 0.000 0.000 0.190 125 E C 1.724 178.340 176.600 0.026 0.000 0.979 125 E CA 0.734 57.151 56.400 0.029 0.000 0.814 125 E CB 0.174 29.889 29.700 0.025 0.000 0.762 125 E HN 0.348 nan 8.360 nan 0.000 0.460 126 R N 0.006 120.524 120.500 0.030 0.000 2.317 126 R HA 0.185 4.525 4.340 0.000 0.000 0.208 126 R C 1.207 177.522 176.300 0.025 0.000 0.914 126 R CA 0.454 56.569 56.100 0.026 0.000 1.060 126 R CB 0.479 30.794 30.300 0.026 0.000 1.015 126 R HN -0.029 nan 8.270 nan 0.000 0.498 127 A N 0.579 123.417 122.820 0.030 0.000 2.327 127 A HA 0.428 4.748 4.320 0.000 0.000 0.228 127 A C 0.853 178.446 177.584 0.015 0.000 1.275 127 A CA 0.450 52.503 52.037 0.027 0.000 0.875 127 A CB -0.331 18.695 19.000 0.043 0.000 0.925 127 A HN 0.304 nan 8.150 nan 0.000 0.493 128 G N -1.182 107.624 108.800 0.010 0.000 2.337 128 G HA2 0.002 3.962 3.960 0.000 0.000 0.134 128 G HA3 0.002 3.962 3.960 0.000 0.000 0.134 128 G C -0.002 174.895 174.900 -0.005 0.000 1.052 128 G CA 0.007 45.104 45.100 -0.005 0.000 0.737 128 G HN 0.652 nan 8.290 nan 0.000 0.485 129 T N -0.924 113.631 114.554 0.001 0.000 2.570 129 T HA 0.430 4.780 4.350 0.000 0.000 0.239 129 T C 1.626 176.326 174.700 -0.000 0.000 0.829 129 T CA -0.040 62.061 62.100 0.002 0.000 1.264 129 T CB 0.560 69.436 68.868 0.014 0.000 1.546 129 T HN 0.062 nan 8.240 nan 0.000 0.465 130 K N 1.094 121.496 120.400 0.004 0.000 2.090 130 K HA -0.226 4.094 4.320 0.000 0.000 0.218 130 K C 2.151 178.753 176.600 0.003 0.000 1.055 130 K CA 1.977 58.265 56.287 0.003 0.000 0.941 130 K CB -0.605 31.899 32.500 0.007 0.000 0.722 130 K HN 0.528 nan 8.250 nan 0.000 0.458 131 A N 0.802 123.627 122.820 0.009 0.000 2.208 131 A HA 0.248 4.568 4.320 0.000 0.000 0.209 131 A C 0.850 178.440 177.584 0.011 0.000 1.161 131 A CA 0.976 53.020 52.037 0.012 0.000 0.782 131 A CB -0.224 18.787 19.000 0.019 0.000 0.816 131 A HN 0.528 nan 8.150 nan 0.000 0.477 132 G N -0.636 108.165 108.800 0.002 0.000 2.655 132 G HA2 -0.120 3.840 3.960 0.000 0.000 0.680 132 G HA3 -0.120 3.840 3.960 0.000 0.000 0.680 132 G C -0.660 174.244 174.900 0.007 0.000 1.302 132 G CA -0.256 44.839 45.100 -0.009 0.000 0.872 132 G HN 0.484 nan 8.290 nan 0.000 0.540 133 N N 0.249 118.954 118.700 0.009 0.000 2.420 133 N HA 0.238 4.978 4.740 0.000 0.000 0.249 133 N C 1.141 176.702 175.510 0.086 0.000 1.033 133 N CA -0.278 52.797 53.050 0.041 0.000 0.944 133 N CB 1.299 39.811 38.487 0.041 0.000 1.113 133 N HN 0.686 nan 8.380 nan 0.000 0.502 134 K N 2.103 122.533 120.400 0.049 0.000 2.504 134 K HA 0.015 4.335 4.320 0.000 0.000 0.195 134 K C 1.421 178.031 176.600 0.016 0.000 1.036 134 K CA 0.698 57.005 56.287 0.033 0.000 0.984 134 K CB 0.061 32.561 32.500 -0.001 0.000 0.788 134 K HN 0.651 nan 8.250 nan 0.000 0.488 135 G N -0.152 108.667 108.800 0.032 0.000 2.411 135 G HA2 -0.260 3.700 3.960 0.000 0.000 0.213 135 G HA3 -0.260 3.700 3.960 0.000 0.000 0.213 135 G C 1.256 176.182 174.900 0.043 0.000 1.166 135 G CA 0.321 45.427 45.100 0.010 0.000 0.802 135 G HN 0.412 nan 8.290 nan 0.000 0.533 136 Y N 1.530 121.819 120.300 -0.018 0.000 2.145 136 Y HA -0.114 4.436 4.550 0.000 0.000 0.286 136 Y C 2.676 178.572 175.900 -0.007 0.000 1.145 136 Y CA 2.314 60.415 58.100 0.001 0.000 1.148 136 Y CB -0.024 38.446 38.460 0.017 0.000 0.981 136 Y HN 0.325 nan 8.280 nan 0.000 0.507 137 E N -0.387 119.882 120.200 0.114 0.000 2.150 137 E HA -0.158 4.192 4.350 0.000 0.000 0.193 137 E C 2.181 178.729 176.600 -0.087 0.000 0.985 137 E CA 1.336 57.742 56.400 0.011 0.000 0.814 137 E CB -0.188 29.568 29.700 0.093 0.000 0.752 137 E HN 0.599 nan 8.360 nan 0.000 0.466 138 S N 0.132 115.787 115.700 -0.074 0.000 2.522 138 S HA 0.133 4.603 4.470 0.000 0.000 0.227 138 S C 1.924 176.453 174.600 -0.119 0.000 0.986 138 S CA 0.446 58.595 58.200 -0.086 0.000 0.929 138 S CB 0.393 63.541 63.200 -0.086 0.000 0.769 138 S HN 0.247 nan 8.310 nan 0.000 0.529 139 A N 1.446 124.164 122.820 -0.171 0.000 1.911 139 A HA 0.312 4.632 4.320 0.000 0.000 0.212 139 A C 2.221 179.644 177.584 -0.268 0.000 1.189 139 A CA 0.833 52.753 52.037 -0.195 0.000 0.639 139 A CB -0.829 18.055 19.000 -0.194 0.000 0.839 139 A HN 0.371 nan 8.150 nan 0.000 0.449 140 V N 0.267 119.948 119.914 -0.388 0.000 2.392 140 V HA -0.265 3.855 4.120 0.000 0.000 0.249 140 V C 2.989 178.942 176.094 -0.235 0.000 1.059 140 V CA 1.938 63.981 62.300 -0.428 0.000 1.051 140 V CB -1.023 30.543 31.823 -0.428 0.000 0.658 140 V HN 0.589 nan 8.190 nan 0.000 0.455 141 A N -0.329 122.397 122.820 -0.157 0.000 1.969 141 A HA -0.000 4.320 4.320 0.000 0.000 0.218 141 A C 2.398 179.944 177.584 -0.064 0.000 1.169 141 A CA 1.742 53.729 52.037 -0.084 0.000 0.635 141 A CB -0.558 18.411 19.000 -0.052 0.000 0.810 141 A HN 0.546 nan 8.150 nan 0.000 0.445 142 A N 0.224 122.995 122.820 -0.081 0.000 1.873 142 A HA -0.048 4.272 4.320 0.000 0.000 0.215 142 A C 2.096 179.663 177.584 -0.029 0.000 1.186 142 A CA 1.430 53.435 52.037 -0.054 0.000 0.616 142 A CB -0.597 18.364 19.000 -0.066 0.000 0.823 142 A HN 0.472 nan 8.150 nan 0.000 0.442 143 I N -0.556 119.984 120.570 -0.050 0.000 2.163 143 I HA -0.284 3.886 4.170 0.000 0.000 0.243 143 I C 2.611 178.801 176.117 0.122 0.000 1.085 143 I CA 1.940 63.259 61.300 0.032 0.000 1.347 143 I CB -0.393 37.573 38.000 -0.056 0.000 1.044 143 I HN 0.557 nan 8.210 nan 0.000 0.408 144 E N 0.879 121.092 120.200 0.023 0.000 2.031 144 E HA -0.248 4.102 4.350 0.000 0.000 0.193 144 E C 2.408 179.058 176.600 0.083 0.000 0.994 144 E CA 1.350 57.778 56.400 0.047 0.000 0.800 144 E CB 0.076 29.767 29.700 -0.015 0.000 0.752 144 E HN 0.243 nan 8.360 nan 0.000 0.447 145 M N 0.579 120.205 119.600 0.043 0.000 2.108 145 M HA -0.166 4.314 4.480 0.000 0.000 0.261 145 M C 2.462 178.785 176.300 0.039 0.000 1.066 145 M CA 1.627 56.951 55.300 0.040 0.000 1.107 145 M CB -1.323 31.287 32.600 0.016 0.000 1.356 145 M HN 0.264 nan 8.290 nan 0.000 0.406 146 A N -0.760 122.074 122.820 0.024 0.000 1.892 146 A HA -0.198 4.122 4.320 0.000 0.000 0.218 146 A C 1.368 178.914 177.584 -0.063 0.000 1.188 146 A CA 1.662 53.676 52.037 -0.038 0.000 0.631 146 A CB -1.406 17.553 19.000 -0.068 0.000 0.822 146 A HN 0.608 nan 8.150 nan 0.000 0.447 147 H N -1.054 118.029 119.070 0.022 0.000 3.109 147 H HA 0.450 5.006 4.556 0.000 0.000 0.298 147 H C -0.894 174.471 175.328 0.061 0.000 1.248 147 H CA 0.235 56.304 56.048 0.035 0.000 1.204 147 H CB -0.538 29.265 29.762 0.068 0.000 1.367 147 H HN 0.238 nan 8.280 nan 0.000 0.592 148 L N 0.773 122.085 121.223 0.148 0.000 2.427 148 L HA 0.320 4.660 4.340 0.000 0.000 0.264 148 L C -0.550 176.423 176.870 0.172 0.000 0.989 148 L CA -0.346 54.641 54.840 0.244 0.000 0.865 148 L CB 1.426 43.610 42.059 0.208 0.000 1.209 148 L HN 0.039 nan 8.230 nan 0.000 0.430 149 S N 3.042 118.911 115.700 0.283 0.000 2.622 149 S HA 0.543 5.013 4.470 0.000 0.000 0.283 149 S C -0.590 174.056 174.600 0.076 0.000 1.197 149 S CA -0.801 57.458 58.200 0.097 0.000 1.146 149 S CB 1.023 64.304 63.200 0.135 0.000 1.007 149 S HN 0.407 nan 8.310 nan 0.000 0.478 150 K N 2.197 122.546 120.400 -0.085 0.000 2.422 150 K HA 0.533 4.853 4.320 0.000 0.000 0.251 150 K C -1.094 175.462 176.600 -0.074 0.000 0.933 150 K CA -0.804 55.437 56.287 -0.077 0.000 0.798 150 K CB 1.682 34.056 32.500 -0.210 0.000 1.238 150 K HN 0.599 nan 8.250 nan 0.000 0.428 151 H N 0.964 120.008 119.070 -0.042 0.000 2.679 151 H HA 0.168 4.724 4.556 0.000 0.000 0.360 151 H C -1.120 174.221 175.328 0.021 0.000 1.105 151 H CA -1.033 54.972 56.048 -0.072 0.000 1.196 151 H CB 1.595 31.285 29.762 -0.120 0.000 1.636 151 H HN 0.669 nan 8.280 nan 0.000 0.531 152 W N 3.039 124.389 121.300 0.083 0.000 2.316 152 W HA 0.638 5.298 4.660 0.000 0.000 0.311 152 W C -1.137 175.407 176.519 0.041 0.000 1.217 152 W CA -0.784 56.583 57.345 0.038 0.000 1.199 152 W CB 0.443 29.908 29.460 0.009 0.000 1.202 152 W HN 0.700 nan 8.180 nan 0.000 0.528 153 A N 0.000 123.033 122.820 0.355 0.000 2.254 153 A HA 0.000 4.320 4.320 0.000 0.000 0.244 153 A CA 0.000 52.175 52.037 0.230 0.000 0.836 153 A CB 0.000 19.056 19.000 0.093 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486