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 2q4v_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASVRIREAKE GDCGDILRLI RELAEFEKLS DQVKISEEAL RADGFGDNPF DATA SEQUENCE YHCLVAEIXX XXXXXXXXCV VGYGIYYFIY STWKGRTIYL EDIYVXPEYR DATA SEQUENCE GQGIGSKIIK KVAEVALDKG CSQFRLAVLD WNQRAXDLYK ALGAQDLTEA DATA SEQUENCE EGWHFFCFQG EATRKLAGK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.624 177.584 0.067 0.000 1.274 2 A CA 0.000 52.091 52.037 0.090 0.000 0.836 2 A CB 0.000 19.115 19.000 0.192 0.000 0.831 3 S N 0.767 116.497 115.700 0.051 0.000 2.611 3 S HA 0.360 4.831 4.470 0.001 0.000 0.317 3 S C -0.089 174.524 174.600 0.021 0.000 1.208 3 S CA 0.628 58.847 58.200 0.031 0.000 1.217 3 S CB -0.889 62.327 63.200 0.026 0.000 1.085 3 S HN 2.078 nan 8.310 nan 0.000 0.529 4 V N 6.381 126.301 119.914 0.011 0.000 3.007 4 V HA 0.852 4.973 4.120 0.001 0.000 0.311 4 V C -0.849 175.242 176.094 -0.004 0.000 1.120 4 V CA -1.041 61.253 62.300 -0.011 0.000 0.980 4 V CB 2.310 34.116 31.823 -0.029 0.000 1.033 4 V HN 0.986 nan 8.190 nan 0.000 0.429 5 R N 5.328 125.825 120.500 -0.006 0.000 2.795 5 R HA 0.712 5.052 4.340 0.001 0.000 0.275 5 R C -1.791 174.516 176.300 0.012 0.000 0.981 5 R CA -0.898 55.206 56.100 0.007 0.000 0.917 5 R CB 1.913 32.221 30.300 0.012 0.000 1.202 5 R HN 0.500 nan 8.270 nan 0.000 0.469 6 I N 2.806 123.390 120.570 0.024 0.000 2.412 6 I HA 0.502 4.672 4.170 0.001 0.000 0.296 6 I C 0.113 176.265 176.117 0.057 0.000 0.987 6 I CA -0.599 60.726 61.300 0.041 0.000 1.180 6 I CB 1.336 39.361 38.000 0.042 0.000 1.340 6 I HN 0.827 nan 8.210 nan 0.000 0.455 7 R N 3.093 123.640 120.500 0.079 0.000 2.752 7 R HA 0.574 4.914 4.340 0.001 0.000 0.271 7 R C -1.054 175.323 176.300 0.129 0.000 1.026 7 R CA -0.960 55.195 56.100 0.091 0.000 0.901 7 R CB 1.561 31.904 30.300 0.073 0.000 1.243 7 R HN 0.383 nan 8.270 nan 0.000 0.463 8 E N 0.668 120.950 120.200 0.138 0.000 2.384 8 E HA 0.271 4.622 4.350 0.001 0.000 0.266 8 E C -0.263 176.447 176.600 0.183 0.000 1.012 8 E CA -0.096 56.411 56.400 0.178 0.000 0.901 8 E CB 1.109 30.911 29.700 0.169 0.000 0.967 8 E HN 0.553 nan 8.360 nan 0.000 0.435 9 A N 4.014 126.977 122.820 0.237 0.000 2.371 9 A HA 0.196 4.516 4.320 0.001 0.000 0.257 9 A C -0.143 177.612 177.584 0.286 0.000 1.089 9 A CA -0.127 52.062 52.037 0.252 0.000 0.794 9 A CB 0.451 19.656 19.000 0.342 0.000 1.029 9 A HN 0.507 nan 8.150 nan 0.000 0.488 10 K N 0.773 121.219 120.400 0.076 0.000 2.208 10 K HA 0.219 4.539 4.320 0.001 0.000 0.247 10 K C 0.653 176.874 176.600 -0.630 0.000 0.953 10 K CA -0.558 55.666 56.287 -0.105 0.000 0.837 10 K CB 1.878 34.341 32.500 -0.062 0.000 1.131 10 K HN 0.889 nan 8.250 nan 0.000 0.431 11 E N 1.489 120.971 120.200 -1.197 0.000 2.208 11 E HA -0.239 4.111 4.350 0.001 0.000 0.202 11 E C 1.463 177.719 176.600 -0.574 0.000 1.014 11 E CA 1.935 57.507 56.400 -1.379 0.000 0.819 11 E CB -0.163 29.086 29.700 -0.752 0.000 0.735 11 E HN 0.888 nan 8.360 nan 0.000 0.469 12 G N -0.062 108.537 108.800 -0.335 0.000 2.559 12 G HA2 -0.191 3.769 3.960 0.001 0.000 0.216 12 G HA3 -0.191 3.769 3.960 0.001 0.000 0.216 12 G C 0.955 175.785 174.900 -0.116 0.000 1.126 12 G CA 0.686 45.683 45.100 -0.171 0.000 0.778 12 G HN 0.255 nan 8.290 nan 0.000 0.543 13 D N -0.317 120.008 120.400 -0.125 0.000 2.349 13 D HA 0.002 4.642 4.640 0.001 0.000 0.215 13 D C 2.090 178.391 176.300 0.000 0.000 1.016 13 D CA 0.037 54.021 54.000 -0.028 0.000 0.870 13 D CB 0.077 40.895 40.800 0.029 0.000 0.917 13 D HN 0.243 nan 8.370 nan 0.000 0.524 14 C N 0.875 120.153 119.300 -0.036 0.000 2.411 14 C HA -0.077 4.384 4.460 0.001 0.000 0.279 14 C C 2.764 177.761 174.990 0.012 0.000 1.288 14 C CA 1.089 60.117 59.018 0.017 0.000 1.764 14 C CB -1.112 26.640 27.740 0.019 0.000 1.974 14 C HN 0.439 nan 8.230 nan 0.000 0.498 15 G N 0.205 109.006 108.800 0.001 0.000 2.421 15 G HA2 -0.196 3.764 3.960 0.001 0.000 0.216 15 G HA3 -0.196 3.764 3.960 0.001 0.000 0.216 15 G C 1.298 176.216 174.900 0.030 0.000 1.171 15 G CA 1.048 46.154 45.100 0.010 0.000 0.775 15 G HN 0.507 nan 8.290 nan 0.000 0.543 16 D N 0.447 120.871 120.400 0.040 0.000 2.178 16 D HA -0.028 4.612 4.640 0.001 0.000 0.202 16 D C 2.577 178.942 176.300 0.109 0.000 0.974 16 D CA 0.406 54.449 54.000 0.071 0.000 0.841 16 D CB 0.057 40.899 40.800 0.070 0.000 0.953 16 D HN 0.352 nan 8.370 nan 0.000 0.478 17 I N 0.564 121.185 120.570 0.085 0.000 2.179 17 I HA -0.242 3.929 4.170 0.001 0.000 0.242 17 I C 2.362 178.484 176.117 0.009 0.000 1.088 17 I CA 0.531 61.864 61.300 0.055 0.000 1.357 17 I CB -0.064 37.911 38.000 -0.042 0.000 1.051 17 I HN -0.002 nan 8.210 nan 0.000 0.409 18 L N 1.086 122.307 121.223 -0.002 0.000 2.093 18 L HA -0.156 4.185 4.340 0.001 0.000 0.208 18 L C 2.625 179.512 176.870 0.029 0.000 1.085 18 L CA 1.647 56.481 54.840 -0.011 0.000 0.755 18 L CB -0.748 41.304 42.059 -0.012 0.000 0.904 18 L HN 0.118 nan 8.230 nan 0.000 0.435 19 R N -0.590 119.942 120.500 0.054 0.000 2.083 19 R HA -0.175 4.165 4.340 0.001 0.000 0.237 19 R C 2.244 178.602 176.300 0.097 0.000 1.137 19 R CA 2.007 58.146 56.100 0.066 0.000 0.951 19 R CB -0.464 29.878 30.300 0.071 0.000 0.851 19 R HN 0.444 nan 8.270 nan 0.000 0.434 20 L N 0.478 121.802 121.223 0.169 0.000 2.046 20 L HA -0.184 4.157 4.340 0.001 0.000 0.208 20 L C 2.569 179.493 176.870 0.089 0.000 1.077 20 L CA 1.276 56.268 54.840 0.254 0.000 0.747 20 L CB -0.370 41.988 42.059 0.498 0.000 0.896 20 L HN 0.269 nan 8.230 nan 0.000 0.432 21 I N -0.457 120.194 120.570 0.135 0.000 2.208 21 I HA -0.320 3.850 4.170 0.001 0.000 0.245 21 I C 2.769 178.855 176.117 -0.051 0.000 1.097 21 I CA 1.382 62.696 61.300 0.024 0.000 1.363 21 I CB -0.237 37.753 38.000 -0.017 0.000 1.051 21 I HN 0.193 nan 8.210 nan 0.000 0.413 22 R N 0.457 120.948 120.500 -0.015 0.000 2.092 22 R HA -0.159 4.181 4.340 0.001 0.000 0.231 22 R C 2.161 178.455 176.300 -0.011 0.000 1.119 22 R CA 1.333 57.427 56.100 -0.010 0.000 0.970 22 R CB -0.232 30.073 30.300 0.009 0.000 0.864 22 R HN 0.450 nan 8.270 nan 0.000 0.440 23 E N 0.562 120.756 120.200 -0.009 0.000 2.077 23 E HA -0.217 4.133 4.350 0.001 0.000 0.193 23 E C 1.922 178.510 176.600 -0.021 0.000 0.989 23 E CA 1.050 57.464 56.400 0.023 0.000 0.800 23 E CB -0.119 29.636 29.700 0.093 0.000 0.746 23 E HN 0.138 nan 8.360 nan 0.000 0.452 24 L N 1.180 122.249 121.223 -0.257 0.000 1.961 24 L HA -0.139 4.202 4.340 0.001 0.000 0.210 24 L C 2.320 179.189 176.870 -0.002 0.000 1.072 24 L CA 2.263 56.931 54.840 -0.288 0.000 0.749 24 L CB -0.773 40.893 42.059 -0.655 0.000 0.889 24 L HN 0.041 nan 8.230 nan 0.000 0.432 25 A N -0.834 121.966 122.820 -0.034 0.000 1.948 25 A HA -0.323 3.997 4.320 0.001 0.000 0.220 25 A C 2.340 179.941 177.584 0.029 0.000 1.177 25 A CA 2.092 54.134 52.037 0.008 0.000 0.636 25 A CB -0.934 18.062 19.000 -0.007 0.000 0.815 25 A HN 0.698 nan 8.150 nan 0.000 0.449 26 E N -1.644 118.581 120.200 0.043 0.000 2.153 26 E HA -0.188 4.162 4.350 0.001 0.000 0.194 26 E C 1.670 178.323 176.600 0.088 0.000 0.988 26 E CA 1.144 57.575 56.400 0.052 0.000 0.811 26 E CB -0.211 29.524 29.700 0.059 0.000 0.746 26 E HN 0.649 nan 8.360 nan 0.000 0.466 27 F N 1.846 121.786 119.950 -0.016 0.000 2.146 27 F HA -0.041 4.487 4.527 0.000 0.000 0.298 27 F C 1.523 177.314 175.800 -0.015 0.000 1.096 27 F CA 1.334 59.331 58.000 -0.005 0.000 1.275 27 F CB 0.123 39.132 39.000 0.015 0.000 1.008 27 F HN -0.035 nan 8.300 nan 0.000 0.480 28 E N 0.456 120.607 120.200 -0.081 0.000 2.476 28 E HA -0.034 4.317 4.350 0.001 0.000 0.191 28 E C 0.058 176.573 176.600 -0.141 0.000 1.064 28 E CA 0.099 56.392 56.400 -0.178 0.000 0.866 28 E CB -0.011 29.676 29.700 -0.021 0.000 0.952 28 E HN 0.156 nan 8.360 nan 0.000 0.492 29 K N 0.088 120.420 120.400 -0.113 0.000 3.071 29 K HA -0.196 4.124 4.320 0.001 0.000 0.265 29 K C 0.102 176.672 176.600 -0.050 0.000 1.060 29 K CA 0.656 56.896 56.287 -0.079 0.000 0.767 29 K CB -1.979 30.461 32.500 -0.101 0.000 1.241 29 K HN 0.313 nan 8.250 nan 0.000 0.486 30 L N -0.886 120.318 121.223 -0.032 0.000 3.168 30 L HA 0.127 4.468 4.340 0.001 0.000 0.277 30 L C 1.687 178.550 176.870 -0.012 0.000 1.245 30 L CA -0.225 54.603 54.840 -0.021 0.000 1.035 30 L CB 0.629 42.679 42.059 -0.015 0.000 1.399 30 L HN 0.003 nan 8.230 nan 0.000 0.580 31 S N 0.492 116.186 115.700 -0.010 0.000 2.380 31 S HA -0.254 4.216 4.470 0.001 0.000 0.229 31 S C 1.479 176.075 174.600 -0.006 0.000 1.050 31 S CA 1.951 60.148 58.200 -0.005 0.000 1.100 31 S CB -0.136 63.062 63.200 -0.003 0.000 0.984 31 S HN 0.510 nan 8.310 nan 0.000 0.434 32 D N 0.628 121.023 120.400 -0.008 0.000 2.362 32 D HA -0.087 4.554 4.640 0.001 0.000 0.215 32 D C 1.647 177.943 176.300 -0.006 0.000 0.978 32 D CA 0.712 54.707 54.000 -0.007 0.000 0.921 32 D CB -0.114 40.681 40.800 -0.008 0.000 0.895 32 D HN 0.383 nan 8.370 nan 0.000 0.494 33 Q N -0.336 119.460 119.800 -0.006 0.000 2.360 33 Q HA 0.063 4.403 4.340 0.001 0.000 0.202 33 Q C 0.112 176.109 176.000 -0.005 0.000 0.915 33 Q CA 0.044 55.845 55.803 -0.004 0.000 0.943 33 Q CB 0.904 29.640 28.738 -0.004 0.000 1.064 33 Q HN 0.106 nan 8.270 nan 0.000 0.511 34 V N 2.678 122.587 119.914 -0.007 0.000 2.387 34 V HA 0.081 4.201 4.120 0.001 0.000 0.260 34 V C 1.024 177.110 176.094 -0.014 0.000 1.054 34 V CA 0.247 62.540 62.300 -0.012 0.000 0.967 34 V CB 0.724 32.539 31.823 -0.012 0.000 1.036 34 V HN 0.024 nan 8.190 nan 0.000 0.481 35 K N 3.329 123.719 120.400 -0.018 0.000 2.380 35 K HA 0.362 4.682 4.320 0.001 0.000 0.198 35 K C 0.535 177.116 176.600 -0.031 0.000 1.070 35 K CA -0.165 56.110 56.287 -0.020 0.000 1.040 35 K CB 0.851 33.342 32.500 -0.016 0.000 0.903 35 K HN 0.599 nan 8.250 nan 0.000 0.549 36 I N 1.309 121.855 120.570 -0.041 0.000 2.993 36 I HA -0.085 4.085 4.170 0.001 0.000 0.286 36 I C 0.057 176.147 176.117 -0.044 0.000 1.215 36 I CA 0.414 61.680 61.300 -0.057 0.000 1.393 36 I CB 0.754 38.706 38.000 -0.080 0.000 1.371 36 I HN -0.046 nan 8.210 nan 0.000 0.602 37 S N 3.839 119.513 115.700 -0.043 0.000 2.599 37 S HA 0.233 4.704 4.470 0.001 0.000 0.294 37 S C 0.599 175.189 174.600 -0.016 0.000 1.094 37 S CA -0.633 57.552 58.200 -0.025 0.000 0.931 37 S CB 1.724 64.912 63.200 -0.020 0.000 1.093 37 S HN 0.810 nan 8.310 nan 0.000 0.488 38 E N 1.265 121.462 120.200 -0.005 0.000 2.077 38 E HA -0.144 4.207 4.350 0.001 0.000 0.193 38 E C 1.021 177.635 176.600 0.023 0.000 0.989 38 E CA 1.167 57.571 56.400 0.007 0.000 0.800 38 E CB -0.013 29.690 29.700 0.004 0.000 0.746 38 E HN 0.657 nan 8.360 nan 0.000 0.452 39 E N 0.215 120.425 120.200 0.017 0.000 2.110 39 E HA -0.170 4.180 4.350 0.001 0.000 0.193 39 E C 1.931 178.556 176.600 0.041 0.000 0.988 39 E CA 0.962 57.377 56.400 0.026 0.000 0.804 39 E CB -0.215 29.494 29.700 0.014 0.000 0.745 39 E HN 0.333 nan 8.360 nan 0.000 0.458 40 A N 1.302 124.134 122.820 0.020 0.000 1.898 40 A HA -0.105 4.215 4.320 0.001 0.000 0.216 40 A C 2.391 180.019 177.584 0.073 0.000 1.181 40 A CA 0.884 52.927 52.037 0.010 0.000 0.620 40 A CB -0.718 18.255 19.000 -0.045 0.000 0.819 40 A HN 0.158 nan 8.150 nan 0.000 0.442 41 L N -0.941 120.333 121.223 0.084 0.000 2.079 41 L HA -0.237 4.103 4.340 0.001 0.000 0.210 41 L C 2.920 180.035 176.870 0.409 0.000 1.081 41 L CA 1.601 56.561 54.840 0.200 0.000 0.752 41 L CB -0.418 41.705 42.059 0.107 0.000 0.896 41 L HN 0.377 nan 8.230 nan 0.000 0.433 42 R N -0.536 120.136 120.500 0.287 0.000 2.062 42 R HA -0.093 4.248 4.340 0.001 0.000 0.231 42 R C 2.428 178.949 176.300 0.368 0.000 1.136 42 R CA 1.320 57.634 56.100 0.356 0.000 0.948 42 R CB -0.474 29.897 30.300 0.118 0.000 0.845 42 R HN 0.342 nan 8.270 nan 0.000 0.430 43 A N 1.538 124.477 122.820 0.198 0.000 1.873 43 A HA -0.147 4.173 4.320 0.001 0.000 0.215 43 A C 1.376 179.038 177.584 0.131 0.000 1.186 43 A CA 1.607 53.729 52.037 0.141 0.000 0.616 43 A CB -0.419 18.632 19.000 0.085 0.000 0.823 43 A HN 0.159 nan 8.150 nan 0.000 0.442 44 D N -0.611 119.870 120.400 0.135 0.000 2.411 44 D HA 0.057 4.697 4.640 0.001 0.000 0.226 44 D C 1.228 177.591 176.300 0.105 0.000 0.988 44 D CA 1.268 55.367 54.000 0.167 0.000 0.938 44 D CB -0.132 40.696 40.800 0.046 0.000 0.883 44 D HN 0.516 nan 8.370 nan 0.000 0.525 45 G N -1.591 107.097 108.800 -0.188 0.000 3.941 45 G HA2 0.067 4.027 3.960 0.001 0.000 0.222 45 G HA3 0.067 4.027 3.960 0.001 0.000 0.222 45 G C 0.232 174.461 174.900 -1.118 0.000 1.118 45 G CA -0.353 44.211 45.100 -0.893 0.000 0.880 45 G HN 0.119 nan 8.290 nan 0.000 0.546 46 F N 1.255 121.133 119.950 -0.121 0.000 2.815 46 F HA 0.541 5.068 4.527 0.000 0.000 0.335 46 F C 1.113 176.887 175.800 -0.043 0.000 1.179 46 F CA -0.390 57.562 58.000 -0.080 0.000 1.204 46 F CB 1.308 40.282 39.000 -0.044 0.000 1.050 46 F HN 0.213 nan 8.300 nan 0.000 0.510 47 G N -0.848 107.967 108.800 0.024 0.000 3.247 47 G HA2 0.196 4.156 3.960 0.001 0.000 0.226 47 G HA3 0.196 4.156 3.960 0.001 0.000 0.226 47 G C 0.229 175.115 174.900 -0.023 0.000 1.220 47 G CA -0.366 44.751 45.100 0.028 0.000 0.875 47 G HN -0.046 nan 8.290 nan 0.000 0.606 48 D N 0.875 121.265 120.400 -0.017 0.000 2.722 48 D HA -0.173 4.468 4.640 0.001 0.000 0.252 48 D C 0.100 176.352 176.300 -0.081 0.000 1.234 48 D CA 1.493 55.468 54.000 -0.040 0.000 1.061 48 D CB -0.241 40.537 40.800 -0.036 0.000 1.558 48 D HN 0.247 nan 8.370 nan 0.000 0.555 49 N N 1.467 120.096 118.700 -0.118 0.000 2.626 49 N HA 0.252 4.992 4.740 0.001 0.000 0.242 49 N C -2.441 172.913 175.510 -0.260 0.000 1.005 49 N CA -0.941 52.004 53.050 -0.176 0.000 0.905 49 N CB 1.534 39.909 38.487 -0.186 0.000 1.128 49 N HN 0.060 nan 8.380 nan 0.000 0.512 50 P HA -0.040 nan 4.420 nan 0.000 0.265 50 P C 0.103 177.217 177.300 -0.309 0.000 1.187 50 P CA 0.019 62.908 63.100 -0.352 0.000 0.766 50 P CB 0.691 31.995 31.700 -0.661 0.000 0.820 51 F N 1.251 121.052 119.950 -0.247 0.000 2.512 51 F HA 0.046 4.574 4.527 0.000 0.000 0.296 51 F C 1.276 177.044 175.800 -0.053 0.000 1.110 51 F CA 0.894 58.815 58.000 -0.132 0.000 1.446 51 F CB -0.376 38.597 39.000 -0.044 0.000 1.092 51 F HN 0.385 nan 8.300 nan 0.000 0.554 52 Y N -3.066 117.202 120.300 -0.053 0.000 2.705 52 Y HA 0.684 5.234 4.550 0.000 0.000 0.332 52 Y C -1.494 174.115 175.900 -0.485 0.000 1.221 52 Y CA -2.231 55.853 58.100 -0.027 0.000 1.059 52 Y CB 0.709 39.238 38.460 0.114 0.000 1.298 52 Y HN -0.137 nan 8.280 nan 0.000 0.459 53 H N 0.071 118.943 119.070 -0.330 0.000 2.690 53 H HA 0.674 5.231 4.556 0.001 0.000 0.368 53 H C -1.361 173.826 175.328 -0.235 0.000 1.150 53 H CA -0.838 54.874 56.048 -0.560 0.000 1.174 53 H CB 2.092 31.295 29.762 -0.932 0.000 1.684 53 H HN 1.036 nan 8.280 nan 0.000 0.538 54 C N 4.506 123.869 119.300 0.104 0.000 2.481 54 C HA 0.615 5.075 4.460 0.001 0.000 0.324 54 C C -1.242 173.925 174.990 0.294 0.000 1.170 54 C CA -0.625 58.559 59.018 0.277 0.000 1.361 54 C CB -0.659 27.313 27.740 0.386 0.000 1.977 54 C HN 0.739 nan 8.230 nan 0.000 0.459 55 L N 6.361 127.779 121.223 0.325 0.000 2.317 55 L HA 0.755 5.096 4.340 0.001 0.000 0.281 55 L C 0.044 177.062 176.870 0.247 0.000 1.024 55 L CA -0.493 54.509 54.840 0.270 0.000 0.810 55 L CB 1.744 43.956 42.059 0.255 0.000 1.240 55 L HN 0.677 nan 8.230 nan 0.000 0.427 56 V N 0.161 120.191 119.914 0.193 0.000 2.628 56 V HA 0.859 4.979 4.120 0.001 0.000 0.306 56 V C -0.017 176.132 176.094 0.092 0.000 1.045 56 V CA -0.785 61.615 62.300 0.166 0.000 0.905 56 V CB 1.633 33.547 31.823 0.153 0.000 0.997 56 V HN 0.792 nan 8.190 nan 0.000 0.436 57 A N 3.045 125.893 122.820 0.046 0.000 2.252 57 A HA 0.698 5.018 4.320 0.001 0.000 0.309 57 A C -0.095 177.458 177.584 -0.052 0.000 1.285 57 A CA -0.379 51.648 52.037 -0.017 0.000 0.900 57 A CB 0.279 19.240 19.000 -0.065 0.000 1.157 57 A HN 1.036 nan 8.150 nan 0.000 0.536 58 E N 3.170 123.347 120.200 -0.039 0.000 2.238 58 E HA 0.499 4.849 4.350 0.001 0.000 0.267 58 E C -0.384 176.180 176.600 -0.060 0.000 0.887 58 E CA -0.780 55.590 56.400 -0.049 0.000 0.769 58 E CB 0.989 30.683 29.700 -0.009 0.000 1.187 58 E HN 0.540 nan 8.360 nan 0.000 0.416 71 V N 7.014 126.911 119.914 -0.030 0.000 2.432 71 V HA 0.307 4.428 4.120 0.001 0.000 0.271 71 V C 1.037 177.090 176.094 -0.068 0.000 1.046 71 V CA 0.696 62.977 62.300 -0.031 0.000 0.945 71 V CB 1.424 33.269 31.823 0.037 0.000 0.992 71 V HN 0.990 nan 8.190 nan 0.000 0.471 72 V N 2.081 121.888 119.914 -0.178 0.000 3.528 72 V HA 0.756 4.876 4.120 0.001 0.000 0.294 72 V C 0.592 176.552 176.094 -0.224 0.000 1.404 72 V CA 0.709 62.848 62.300 -0.268 0.000 1.065 72 V CB 0.184 31.565 31.823 -0.736 0.000 0.904 72 V HN 0.877 nan 8.190 nan 0.000 0.435 73 G N 0.037 108.754 108.800 -0.138 0.000 2.576 73 G HA2 0.637 4.597 3.960 0.001 0.000 0.290 73 G HA3 0.637 4.597 3.960 0.001 0.000 0.290 73 G C -1.746 173.148 174.900 -0.009 0.000 1.442 73 G CA -0.193 44.799 45.100 -0.180 0.000 0.792 73 G HN 0.808 nan 8.290 nan 0.000 0.491 74 Y N -1.857 118.501 120.300 0.097 0.000 2.638 74 Y HA 0.862 5.413 4.550 0.001 0.000 0.335 74 Y C -0.119 175.862 175.900 0.136 0.000 1.155 74 Y CA -1.814 56.359 58.100 0.121 0.000 1.046 74 Y CB 1.335 39.879 38.460 0.140 0.000 1.303 74 Y HN 1.120 nan 8.280 nan 0.000 0.460 75 G N 1.489 110.574 108.800 0.476 0.000 2.687 75 G HA2 0.668 4.628 3.960 0.001 0.000 0.301 75 G HA3 0.668 4.628 3.960 0.001 0.000 0.301 75 G C -2.021 173.118 174.900 0.398 0.000 1.416 75 G CA -0.889 44.443 45.100 0.387 0.000 1.005 75 G HN 0.713 nan 8.290 nan 0.000 0.509 76 I N 2.368 123.138 120.570 0.334 0.000 2.447 76 I HA 0.456 4.626 4.170 0.001 0.000 0.287 76 I C -0.568 175.661 176.117 0.186 0.000 1.023 76 I CA -0.944 60.496 61.300 0.233 0.000 1.083 76 I CB 1.783 39.824 38.000 0.068 0.000 1.245 76 I HN 0.706 nan 8.210 nan 0.000 0.434 77 Y N 5.955 126.286 120.300 0.051 0.000 2.805 77 Y HA 0.857 5.408 4.550 0.001 0.000 0.323 77 Y C -1.304 174.572 175.900 -0.039 0.000 1.279 77 Y CA -1.237 56.725 58.100 -0.231 0.000 1.103 77 Y CB 1.134 39.420 38.460 -0.289 0.000 1.324 77 Y HN 0.495 nan 8.280 nan 0.000 0.498 78 Y N -2.530 117.896 120.300 0.210 0.000 2.891 78 Y HA 0.653 5.203 4.550 0.001 0.000 0.361 78 Y C -2.288 173.644 175.900 0.053 0.000 1.255 78 Y CA -2.625 55.600 58.100 0.208 0.000 1.103 78 Y CB 0.238 38.820 38.460 0.203 0.000 1.454 78 Y HN 0.560 nan 8.280 nan 0.000 0.449 79 F N 1.987 122.190 119.950 0.421 0.000 2.497 79 F HA 0.813 5.340 4.527 0.000 0.000 0.331 79 F C 0.555 176.493 175.800 0.229 0.000 1.060 79 F CA -0.925 57.213 58.000 0.230 0.000 0.989 79 F CB 1.671 40.736 39.000 0.108 0.000 1.245 79 F HN 0.634 nan 8.300 nan 0.000 0.486 80 I N -1.475 119.268 120.570 0.289 0.000 3.516 80 I HA 0.598 4.768 4.170 0.001 0.000 0.297 80 I C -1.883 174.301 176.117 0.111 0.000 1.139 80 I CA -1.036 60.368 61.300 0.174 0.000 1.020 80 I CB 2.414 40.466 38.000 0.085 0.000 1.341 80 I HN 0.465 nan 8.210 nan 0.000 0.490 81 Y N 0.847 121.176 120.300 0.049 0.000 2.532 81 Y HA 0.383 4.933 4.550 0.001 0.000 0.318 81 Y C 0.109 176.020 175.900 0.019 0.000 1.138 81 Y CA -0.397 57.724 58.100 0.035 0.000 1.306 81 Y CB 1.080 39.551 38.460 0.017 0.000 1.106 81 Y HN 0.646 nan 8.280 nan 0.000 0.588 82 S N -0.011 115.764 115.700 0.125 0.000 2.154 82 S HA 0.245 4.716 4.470 0.001 0.000 0.201 82 S C 1.104 175.796 174.600 0.153 0.000 1.305 82 S CA 0.737 58.999 58.200 0.104 0.000 1.238 82 S CB 0.257 63.495 63.200 0.063 0.000 0.810 82 S HN 0.606 nan 8.310 nan 0.000 0.411 83 T N -3.751 110.896 114.554 0.155 0.000 3.416 83 T HA 0.106 4.456 4.350 0.001 0.000 0.298 83 T C 0.541 175.376 174.700 0.224 0.000 0.874 83 T CA -0.372 61.826 62.100 0.164 0.000 0.901 83 T CB -0.307 68.628 68.868 0.111 0.000 1.215 83 T HN 0.461 nan 8.240 nan 0.000 0.677 84 W N 2.791 124.112 121.300 0.035 0.000 2.526 84 W HA 0.458 5.118 4.660 0.000 0.000 0.294 84 W C 0.773 177.311 176.519 0.031 0.000 1.181 84 W CA 0.646 58.017 57.345 0.044 0.000 1.373 84 W CB 0.281 29.771 29.460 0.050 0.000 1.112 84 W HN 0.010 nan 8.180 nan 0.000 0.545 85 K N -0.305 120.211 120.400 0.194 0.000 2.533 85 K HA 0.342 4.662 4.320 0.001 0.000 0.202 85 K C 0.670 177.274 176.600 0.007 0.000 1.096 85 K CA 0.661 56.971 56.287 0.040 0.000 1.056 85 K CB 0.997 33.434 32.500 -0.104 0.000 0.890 85 K HN 0.137 nan 8.250 nan 0.000 0.552 86 G N 2.107 110.919 108.800 0.020 0.000 2.542 86 G HA2 -0.300 3.660 3.960 0.001 0.000 0.235 86 G HA3 -0.300 3.660 3.960 0.001 0.000 0.235 86 G C -0.580 174.157 174.900 -0.272 0.000 1.286 86 G CA -0.593 44.455 45.100 -0.086 0.000 0.904 86 G HN 0.261 nan 8.290 nan 0.000 0.577 87 R N 0.139 120.351 120.500 -0.479 0.000 2.758 87 R HA 0.458 4.799 4.340 0.001 0.000 0.263 87 R C -0.156 176.067 176.300 -0.127 0.000 1.010 87 R CA 1.372 57.201 56.100 -0.452 0.000 1.114 87 R CB 0.036 30.119 30.300 -0.361 0.000 0.985 87 R HN 0.707 nan 8.270 nan 0.000 0.439 88 T N 1.640 116.198 114.554 0.008 0.000 2.957 88 T HA 0.252 4.603 4.350 0.001 0.000 0.336 88 T C -0.746 173.931 174.700 -0.038 0.000 1.462 88 T CA -0.715 61.391 62.100 0.011 0.000 1.073 88 T CB 1.475 70.320 68.868 -0.038 0.000 1.319 88 T HN 0.476 nan 8.240 nan 0.000 0.485 89 I N 2.485 122.870 120.570 -0.308 0.000 2.472 89 I HA 0.635 4.805 4.170 0.001 0.000 0.290 89 I C -1.402 174.360 176.117 -0.592 0.000 1.016 89 I CA -0.672 60.169 61.300 -0.765 0.000 1.348 89 I CB 0.734 38.148 38.000 -0.976 0.000 1.417 89 I HN 0.757 nan 8.210 nan 0.000 0.521 90 Y N 7.335 127.241 120.300 -0.657 0.000 2.373 90 Y HA 0.453 5.003 4.550 0.001 0.000 0.336 90 Y C -1.422 174.111 175.900 -0.611 0.000 0.979 90 Y CA -0.964 56.794 58.100 -0.570 0.000 1.080 90 Y CB 1.587 39.855 38.460 -0.321 0.000 1.190 90 Y HN 0.520 nan 8.280 nan 0.000 0.446 91 L N 5.419 126.122 121.223 -0.867 0.000 2.290 91 L HA 0.374 4.714 4.340 0.001 0.000 0.284 91 L C 0.559 177.210 176.870 -0.366 0.000 1.078 91 L CA 0.420 54.975 54.840 -0.475 0.000 0.815 91 L CB 1.284 43.161 42.059 -0.303 0.000 1.162 91 L HN 0.858 nan 8.230 nan 0.000 0.435 92 E N 2.347 122.509 120.200 -0.064 0.000 2.372 92 E HA 0.150 4.501 4.350 0.001 0.000 0.201 92 E C -0.811 175.900 176.600 0.185 0.000 0.938 92 E CA 0.348 56.848 56.400 0.167 0.000 0.944 92 E CB 0.415 30.228 29.700 0.189 0.000 0.937 92 E HN 0.727 nan 8.360 nan 0.000 0.495 93 D N -1.204 119.298 120.400 0.169 0.000 2.722 93 D HA 0.329 4.970 4.640 0.001 0.000 0.231 93 D C -1.585 174.887 176.300 0.287 0.000 1.218 93 D CA -0.413 53.730 54.000 0.238 0.000 0.753 93 D CB 0.851 41.820 40.800 0.282 0.000 1.471 93 D HN 0.047 nan 8.370 nan 0.000 0.455 94 I N 2.698 123.415 120.570 0.245 0.000 2.644 94 I HA 0.412 4.582 4.170 0.001 0.000 0.291 94 I C -1.713 174.448 176.117 0.073 0.000 1.180 94 I CA -0.906 60.485 61.300 0.152 0.000 1.040 94 I CB 2.094 40.163 38.000 0.114 0.000 1.255 94 I HN 0.425 nan 8.210 nan 0.000 0.422 95 Y N 6.406 126.462 120.300 -0.406 0.000 2.470 95 Y HA 0.759 5.309 4.550 0.001 0.000 0.341 95 Y C -1.551 174.112 175.900 -0.394 0.000 1.021 95 Y CA -0.510 57.338 58.100 -0.420 0.000 1.025 95 Y CB 1.654 39.768 38.460 -0.577 0.000 1.266 95 Y HN 0.250 nan 8.280 nan 0.000 0.448 99 E N -0.585 119.551 120.200 -0.106 0.000 2.401 99 E HA -0.068 4.282 4.350 0.001 0.000 0.199 99 E C 0.354 176.683 176.600 -0.452 0.000 1.023 99 E CA 1.009 57.258 56.400 -0.252 0.000 0.859 99 E CB -0.246 29.285 29.700 -0.283 0.000 0.780 99 E HN 0.550 nan 8.360 nan 0.000 0.523 100 Y N -0.451 119.777 120.300 -0.120 0.000 2.557 100 Y HA 0.223 4.774 4.550 0.001 0.000 0.247 100 Y C 0.511 176.343 175.900 -0.113 0.000 1.164 100 Y CA -0.646 57.390 58.100 -0.107 0.000 1.218 100 Y CB 0.532 38.925 38.460 -0.111 0.000 1.210 100 Y HN -0.225 nan 8.280 nan 0.000 0.529 101 R N 0.366 120.848 120.500 -0.032 0.000 2.694 101 R HA 0.285 4.626 4.340 0.001 0.000 0.268 101 R C 1.298 177.576 176.300 -0.036 0.000 1.061 101 R CA 0.782 56.852 56.100 -0.050 0.000 1.133 101 R CB 0.108 30.359 30.300 -0.082 0.000 1.020 101 R HN 0.544 nan 8.270 nan 0.000 0.475 102 G N 1.157 109.943 108.800 -0.024 0.000 2.179 102 G HA2 -0.320 3.640 3.960 0.001 0.000 0.260 102 G HA3 -0.320 3.640 3.960 0.001 0.000 0.260 102 G C 0.640 175.534 174.900 -0.009 0.000 0.977 102 G CA 0.457 45.546 45.100 -0.018 0.000 0.641 102 G HN 0.598 nan 8.290 nan 0.000 0.533 103 Q N -0.565 119.236 119.800 0.003 0.000 2.319 103 Q HA 0.400 4.741 4.340 0.001 0.000 0.202 103 Q C 1.954 177.961 176.000 0.012 0.000 0.896 103 Q CA 0.609 56.422 55.803 0.016 0.000 0.942 103 Q CB 0.437 29.206 28.738 0.053 0.000 1.083 103 Q HN 1.480 nan 8.270 nan 0.000 0.510 104 G N 1.052 109.855 108.800 0.005 0.000 2.148 104 G HA2 -0.294 3.667 3.960 0.001 0.000 0.254 104 G HA3 -0.294 3.667 3.960 0.001 0.000 0.254 104 G C 0.699 175.600 174.900 0.002 0.000 0.981 104 G CA 0.431 45.533 45.100 0.003 0.000 0.670 104 G HN 0.386 nan 8.290 nan 0.000 0.528 105 I N 0.705 121.274 120.570 -0.002 0.000 2.202 105 I HA -0.054 4.117 4.170 0.001 0.000 0.242 105 I C 2.997 179.105 176.117 -0.016 0.000 1.091 105 I CA 1.717 63.009 61.300 -0.014 0.000 1.368 105 I CB -0.578 37.401 38.000 -0.036 0.000 1.058 105 I HN 0.265 nan 8.210 nan 0.000 0.410 106 G N 0.144 108.932 108.800 -0.020 0.000 2.422 106 G HA2 -0.213 3.748 3.960 0.001 0.000 0.218 106 G HA3 -0.213 3.748 3.960 0.001 0.000 0.218 106 G C 1.754 176.666 174.900 0.020 0.000 1.146 106 G CA 0.958 46.056 45.100 -0.004 0.000 0.769 106 G HN 0.369 nan 8.290 nan 0.000 0.547 107 S N 0.485 116.196 115.700 0.019 0.000 2.368 107 S HA -0.057 4.413 4.470 0.001 0.000 0.224 107 S C 2.202 176.806 174.600 0.007 0.000 1.029 107 S CA 1.312 59.526 58.200 0.023 0.000 0.988 107 S CB -0.152 63.058 63.200 0.016 0.000 0.838 107 S HN 0.432 nan 8.310 nan 0.000 0.462 108 K N 0.787 121.190 120.400 0.004 0.000 2.148 108 K HA 0.089 4.409 4.320 0.001 0.000 0.204 108 K C 1.931 178.534 176.600 0.005 0.000 1.050 108 K CA 0.908 57.195 56.287 0.000 0.000 0.942 108 K CB -0.270 32.231 32.500 0.001 0.000 0.724 108 K HN 0.325 nan 8.250 nan 0.000 0.446 109 I N 1.069 121.648 120.570 0.015 0.000 2.179 109 I HA -0.281 3.890 4.170 0.001 0.000 0.242 109 I C 2.149 178.282 176.117 0.028 0.000 1.088 109 I CA 1.287 62.606 61.300 0.033 0.000 1.357 109 I CB -0.249 37.781 38.000 0.050 0.000 1.051 109 I HN 0.106 nan 8.210 nan 0.000 0.409 110 I N 0.683 121.264 120.570 0.018 0.000 2.226 110 I HA -0.318 3.853 4.170 0.001 0.000 0.245 110 I C 2.618 178.703 176.117 -0.053 0.000 1.100 110 I CA 1.347 62.648 61.300 0.001 0.000 1.374 110 I CB -0.518 37.462 38.000 -0.032 0.000 1.057 110 I HN 0.217 nan 8.210 nan 0.000 0.413 111 K N 1.740 122.102 120.400 -0.064 0.000 2.074 111 K HA -0.277 4.043 4.320 0.001 0.000 0.209 111 K C 2.218 178.784 176.600 -0.056 0.000 1.048 111 K CA 1.827 58.066 56.287 -0.081 0.000 0.926 111 K CB -0.063 32.405 32.500 -0.053 0.000 0.713 111 K HN 0.151 nan 8.250 nan 0.000 0.444 112 K N 0.194 120.575 120.400 -0.031 0.000 2.057 112 K HA -0.081 4.240 4.320 0.001 0.000 0.206 112 K C 1.847 178.404 176.600 -0.071 0.000 1.050 112 K CA 1.158 57.428 56.287 -0.027 0.000 0.935 112 K CB 0.110 32.612 32.500 0.004 0.000 0.715 112 K HN 0.002 nan 8.250 nan 0.000 0.439 113 V N 1.236 121.093 119.914 -0.095 0.000 2.407 113 V HA -0.246 3.875 4.120 0.001 0.000 0.248 113 V C 2.354 178.387 176.094 -0.100 0.000 1.055 113 V CA 1.966 64.099 62.300 -0.278 0.000 1.049 113 V CB -0.633 31.039 31.823 -0.251 0.000 0.662 113 V HN 0.481 nan 8.190 nan 0.000 0.455 114 A N -0.324 122.558 122.820 0.104 0.000 1.930 114 A HA -0.210 4.111 4.320 0.001 0.000 0.217 114 A C 2.167 179.754 177.584 0.005 0.000 1.175 114 A CA 1.654 53.761 52.037 0.115 0.000 0.627 114 A CB -0.402 18.507 19.000 -0.151 0.000 0.815 114 A HN 0.622 nan 8.150 nan 0.000 0.443 115 E N -0.290 119.890 120.200 -0.033 0.000 2.150 115 E HA -0.101 4.249 4.350 0.001 0.000 0.193 115 E C 1.927 178.515 176.600 -0.021 0.000 0.985 115 E CA 1.080 57.464 56.400 -0.026 0.000 0.814 115 E CB -0.244 29.442 29.700 -0.023 0.000 0.752 115 E HN 0.414 nan 8.360 nan 0.000 0.466 116 V N 1.586 121.465 119.914 -0.059 0.000 2.295 116 V HA -0.299 3.821 4.120 0.001 0.000 0.246 116 V C 2.393 178.504 176.094 0.029 0.000 1.049 116 V CA 1.907 64.185 62.300 -0.038 0.000 1.024 116 V CB -0.793 30.936 31.823 -0.157 0.000 0.648 116 V HN 0.321 nan 8.190 nan 0.000 0.447 117 A N 0.054 122.862 122.820 -0.020 0.000 1.873 117 A HA -0.229 4.091 4.320 0.001 0.000 0.218 117 A C 2.207 179.840 177.584 0.081 0.000 1.193 117 A CA 2.262 54.337 52.037 0.065 0.000 0.629 117 A CB -0.728 18.269 19.000 -0.005 0.000 0.826 117 A HN 0.510 nan 8.150 nan 0.000 0.447 118 L N -0.430 120.816 121.223 0.039 0.000 2.079 118 L HA -0.198 4.142 4.340 0.001 0.000 0.210 118 L C 2.457 179.341 176.870 0.023 0.000 1.081 118 L CA 1.680 56.534 54.840 0.024 0.000 0.752 118 L CB -0.701 41.361 42.059 0.005 0.000 0.896 118 L HN 0.505 nan 8.230 nan 0.000 0.433 119 D N 0.374 120.789 120.400 0.025 0.000 2.263 119 D HA -0.169 4.471 4.640 0.001 0.000 0.208 119 D C 1.815 178.128 176.300 0.023 0.000 0.971 119 D CA 0.981 54.993 54.000 0.021 0.000 0.867 119 D CB 0.283 41.097 40.800 0.023 0.000 0.929 119 D HN 0.186 nan 8.370 nan 0.000 0.492 120 K N -0.505 119.920 120.400 0.042 0.000 2.379 120 K HA 0.121 4.441 4.320 0.001 0.000 0.194 120 K C 1.362 177.960 176.600 -0.003 0.000 1.031 120 K CA 0.790 57.085 56.287 0.014 0.000 1.037 120 K CB 0.659 33.182 32.500 0.038 0.000 0.824 120 K HN 0.256 nan 8.250 nan 0.000 0.516 121 G N 1.564 110.375 108.800 0.017 0.000 2.131 121 G HA2 -0.221 3.739 3.960 0.001 0.000 0.201 121 G HA3 -0.221 3.739 3.960 0.001 0.000 0.201 121 G C -0.132 174.778 174.900 0.016 0.000 1.000 121 G CA 0.029 45.133 45.100 0.006 0.000 0.680 121 G HN 0.313 nan 8.290 nan 0.000 0.514 122 C N 1.544 120.873 119.300 0.049 0.000 2.345 122 C HA 0.817 5.277 4.460 0.001 0.000 0.323 122 C C 1.500 176.517 174.990 0.044 0.000 1.276 122 C CA 0.494 59.550 59.018 0.062 0.000 1.543 122 C CB 1.244 29.081 27.740 0.161 0.000 2.211 122 C HN 1.080 nan 8.230 nan 0.000 0.493 123 S N 4.011 119.722 115.700 0.019 0.000 2.593 123 S HA 0.240 4.711 4.470 0.001 0.000 0.236 123 S C -0.055 174.549 174.600 0.005 0.000 0.991 123 S CA -0.123 58.082 58.200 0.009 0.000 0.963 123 S CB -0.088 63.106 63.200 -0.009 0.000 0.865 123 S HN 0.845 nan 8.310 nan 0.000 0.488 124 Q N 1.388 121.189 119.800 0.002 0.000 2.331 124 Q HA 0.482 4.822 4.340 0.001 0.000 0.257 124 Q C -1.780 174.225 176.000 0.008 0.000 0.957 124 Q CA -0.205 55.588 55.803 -0.015 0.000 0.923 124 Q CB 1.369 30.077 28.738 -0.049 0.000 1.212 124 Q HN 0.499 nan 8.270 nan 0.000 0.443 125 F N 2.721 122.578 119.950 -0.154 0.000 2.518 125 F HA 0.493 5.021 4.527 0.001 0.000 0.323 125 F C -0.490 175.182 175.800 -0.213 0.000 1.129 125 F CA -0.716 57.163 58.000 -0.202 0.000 0.920 125 F CB 1.244 40.107 39.000 -0.228 0.000 1.160 125 F HN 0.374 nan 8.300 nan 0.000 0.440 126 R N 5.480 125.872 120.500 -0.180 0.000 2.888 126 R HA 0.915 5.256 4.340 0.001 0.000 0.266 126 R C -1.825 174.185 176.300 -0.483 0.000 1.020 126 R CA -0.740 55.269 56.100 -0.151 0.000 0.963 126 R CB 2.119 32.409 30.300 -0.016 0.000 1.197 126 R HN 0.798 nan 8.270 nan 0.000 0.481 127 L N -1.529 119.433 121.223 -0.434 0.000 3.170 127 L HA 0.804 5.145 4.340 0.001 0.000 0.286 127 L C -2.041 174.714 176.870 -0.191 0.000 1.006 127 L CA -0.907 53.574 54.840 -0.597 0.000 0.993 127 L CB 1.195 43.082 42.059 -0.287 0.000 1.549 127 L HN 0.654 nan 8.230 nan 0.000 0.387 128 A N 0.253 123.040 122.820 -0.055 0.000 2.401 128 A HA 0.945 5.266 4.320 0.001 0.000 0.310 128 A C -1.174 176.461 177.584 0.085 0.000 1.075 128 A CA -0.704 51.408 52.037 0.125 0.000 0.746 128 A CB 1.937 21.141 19.000 0.340 0.000 1.277 128 A HN 0.908 nan 8.150 nan 0.000 0.425 129 V N 2.223 122.175 119.914 0.064 0.000 2.680 129 V HA 0.401 4.521 4.120 0.001 0.000 0.309 129 V C -0.139 175.885 176.094 -0.118 0.000 1.052 129 V CA -0.551 61.736 62.300 -0.021 0.000 0.908 129 V CB 1.722 33.534 31.823 -0.018 0.000 1.001 129 V HN 0.816 nan 8.190 nan 0.000 0.431 130 L N 3.006 124.059 121.223 -0.284 0.000 2.397 130 L HA 0.228 4.568 4.340 0.001 0.000 0.271 130 L C 1.396 177.958 176.870 -0.514 0.000 1.148 130 L CA -0.432 54.173 54.840 -0.392 0.000 0.825 130 L CB 0.748 42.497 42.059 -0.517 0.000 1.117 130 L HN 0.899 nan 8.230 nan 0.000 0.456 131 D N 1.471 121.715 120.400 -0.261 0.000 2.190 131 D HA -0.274 4.367 4.640 0.001 0.000 0.200 131 D C 1.766 177.989 176.300 -0.128 0.000 0.992 131 D CA 1.411 55.321 54.000 -0.151 0.000 0.854 131 D CB -0.268 40.513 40.800 -0.033 0.000 0.936 131 D HN 0.713 nan 8.370 nan 0.000 0.462 132 W N 0.415 121.721 121.300 0.009 0.000 2.418 132 W HA 0.103 4.763 4.660 0.000 0.000 0.292 132 W C 0.347 176.867 176.519 0.002 0.000 1.213 132 W CA -0.342 57.007 57.345 0.007 0.000 1.283 132 W CB -1.243 28.225 29.460 0.013 0.000 1.119 132 W HN -0.224 nan 8.180 nan 0.000 0.542 133 N N 2.791 120.942 118.700 -0.915 0.000 2.418 133 N HA -0.103 4.637 4.740 0.001 0.000 0.277 133 N C 0.515 175.876 175.510 -0.249 0.000 1.317 133 N CA 0.683 53.296 53.050 -0.729 0.000 0.922 133 N CB 0.965 38.800 38.487 -1.087 0.000 1.194 133 N HN 0.182 nan 8.380 nan 0.000 0.485 134 Q N 3.035 122.806 119.800 -0.047 0.000 2.247 134 Q HA 0.225 4.565 4.340 0.001 0.000 0.211 134 Q C 1.139 177.099 176.000 -0.065 0.000 0.861 134 Q CA 0.376 56.154 55.803 -0.041 0.000 0.949 134 Q CB 0.413 29.165 28.738 0.023 0.000 1.115 134 Q HN 0.475 nan 8.270 nan 0.000 0.507 135 R N -1.018 119.428 120.500 -0.091 0.000 2.119 135 R HA 0.426 4.766 4.340 0.001 0.000 0.202 135 R C 0.676 176.828 176.300 -0.247 0.000 1.114 135 R CA 0.575 56.604 56.100 -0.117 0.000 1.089 135 R CB 0.042 30.303 30.300 -0.064 0.000 1.000 135 R HN 0.181 nan 8.270 nan 0.000 0.487 139 L N 0.867 121.990 121.223 -0.168 0.000 2.084 139 L HA 0.046 4.387 4.340 0.001 0.000 0.202 139 L C 2.094 178.939 176.870 -0.042 0.000 1.074 139 L CA 1.727 56.480 54.840 -0.146 0.000 0.757 139 L CB -0.705 41.205 42.059 -0.249 0.000 0.918 139 L HN -0.043 nan 8.230 nan 0.000 0.444 140 Y N 0.574 120.832 120.300 -0.071 0.000 2.256 140 Y HA -0.222 4.329 4.550 0.001 0.000 0.288 140 Y C 2.458 178.315 175.900 -0.072 0.000 1.155 140 Y CA 1.005 59.052 58.100 -0.088 0.000 1.203 140 Y CB -0.969 37.433 38.460 -0.096 0.000 0.980 140 Y HN 0.267 nan 8.280 nan 0.000 0.530 141 K N -0.273 120.178 120.400 0.086 0.000 2.057 141 K HA -0.055 4.266 4.320 0.001 0.000 0.206 141 K C 2.221 178.832 176.600 0.018 0.000 1.050 141 K CA 1.096 57.407 56.287 0.040 0.000 0.935 141 K CB -0.344 32.168 32.500 0.021 0.000 0.715 141 K HN 0.206 nan 8.250 nan 0.000 0.439 142 A N 1.007 123.833 122.820 0.009 0.000 2.216 142 A HA -0.037 4.283 4.320 0.001 0.000 0.214 142 A C 1.773 179.356 177.584 -0.002 0.000 1.160 142 A CA 0.945 52.980 52.037 -0.002 0.000 0.725 142 A CB -0.437 18.556 19.000 -0.011 0.000 0.784 142 A HN 0.169 nan 8.150 nan 0.000 0.472 143 L N -2.808 118.419 121.223 0.007 0.000 2.556 143 L HA 0.317 4.658 4.340 0.001 0.000 0.226 143 L C 1.655 178.507 176.870 -0.031 0.000 1.089 143 L CA 0.683 55.515 54.840 -0.013 0.000 0.864 143 L CB 0.138 42.191 42.059 -0.009 0.000 1.067 143 L HN 0.490 nan 8.230 nan 0.000 0.477 144 G N -0.194 108.594 108.800 -0.020 0.000 2.273 144 G HA2 -0.090 3.870 3.960 0.001 0.000 0.162 144 G HA3 -0.090 3.870 3.960 0.001 0.000 0.162 144 G C 0.269 175.151 174.900 -0.030 0.000 1.006 144 G CA -0.143 44.940 45.100 -0.029 0.000 0.704 144 G HN 0.365 nan 8.290 nan 0.000 0.487 145 A N -0.343 122.464 122.820 -0.022 0.000 2.246 145 A HA 0.872 5.192 4.320 0.001 0.000 0.291 145 A C 0.161 177.755 177.584 0.017 0.000 1.103 145 A CA 0.082 52.108 52.037 -0.018 0.000 0.844 145 A CB 0.651 19.635 19.000 -0.028 0.000 1.136 145 A HN 0.467 nan 8.150 nan 0.000 0.500 146 Q N 0.293 120.109 119.800 0.027 0.000 2.263 146 Q HA 0.190 4.530 4.340 0.001 0.000 0.262 146 Q C -1.604 174.441 176.000 0.075 0.000 0.984 146 Q CA -0.753 55.079 55.803 0.049 0.000 0.813 146 Q CB 2.058 30.823 28.738 0.045 0.000 1.299 146 Q HN 0.860 nan 8.270 nan 0.000 0.428 147 D N 2.246 122.696 120.400 0.083 0.000 2.548 147 D HA -0.051 4.589 4.640 0.001 0.000 0.231 147 D C 0.194 176.578 176.300 0.141 0.000 1.142 147 D CA 0.788 54.849 54.000 0.101 0.000 0.866 147 D CB 1.011 41.860 40.800 0.081 0.000 1.190 147 D HN 0.610 nan 8.370 nan 0.000 0.469 148 L N 2.170 123.504 121.223 0.185 0.000 2.537 148 L HA 0.019 4.359 4.340 0.001 0.000 0.224 148 L C 2.371 179.444 176.870 0.339 0.000 1.065 148 L CA 0.028 55.044 54.840 0.293 0.000 0.860 148 L CB -0.102 42.155 42.059 0.330 0.000 1.086 148 L HN 0.347 nan 8.230 nan 0.000 0.482 149 T N -0.757 113.960 114.554 0.271 0.000 2.978 149 T HA -0.108 4.242 4.350 0.001 0.000 0.262 149 T C 1.735 176.557 174.700 0.203 0.000 1.063 149 T CA 0.848 63.112 62.100 0.273 0.000 1.140 149 T CB 0.080 69.057 68.868 0.182 0.000 0.886 149 T HN 0.232 nan 8.240 nan 0.000 0.470 150 E N 0.878 121.164 120.200 0.145 0.000 2.285 150 E HA 0.035 4.385 4.350 0.001 0.000 0.194 150 E C 1.697 178.361 176.600 0.106 0.000 0.997 150 E CA 0.741 57.206 56.400 0.108 0.000 0.845 150 E CB 0.094 29.838 29.700 0.075 0.000 0.782 150 E HN 0.477 nan 8.360 nan 0.000 0.491 151 A N 1.122 124.017 122.820 0.126 0.000 2.182 151 A HA 0.105 4.426 4.320 0.001 0.000 0.222 151 A C 1.799 179.443 177.584 0.100 0.000 1.904 151 A CA 0.333 52.434 52.037 0.107 0.000 0.808 151 A CB -0.304 18.764 19.000 0.113 0.000 1.404 151 A HN 0.145 nan 8.150 nan 0.000 0.587 152 E N -0.516 119.766 120.200 0.137 0.000 2.333 152 E HA 0.108 4.459 4.350 0.001 0.000 0.198 152 E C 1.097 177.647 176.600 -0.084 0.000 1.007 152 E CA 0.563 56.997 56.400 0.056 0.000 0.845 152 E CB -0.198 29.614 29.700 0.187 0.000 0.766 152 E HN 0.922 nan 8.360 nan 0.000 0.507 153 G N 0.766 109.600 108.800 0.057 0.000 2.159 153 G HA2 -0.275 3.686 3.960 0.001 0.000 0.256 153 G HA3 -0.275 3.686 3.960 0.001 0.000 0.256 153 G C -0.332 174.660 174.900 0.154 0.000 0.977 153 G CA -0.102 45.034 45.100 0.060 0.000 0.652 153 G HN 0.276 nan 8.290 nan 0.000 0.531 154 W N 1.309 122.764 121.300 0.257 0.000 2.397 154 W HA 0.498 5.159 4.660 0.001 0.000 0.327 154 W C 1.095 177.893 176.519 0.465 0.000 1.421 154 W CA -0.081 57.436 57.345 0.287 0.000 1.288 154 W CB 0.245 29.849 29.460 0.240 0.000 1.312 154 W HN 0.207 nan 8.180 nan 0.000 0.559 155 H N 3.757 123.157 119.070 0.551 0.000 2.489 155 H HA 0.174 4.731 4.556 0.001 0.000 0.343 155 H C -0.789 174.899 175.328 0.600 0.000 1.086 155 H CA -1.188 55.161 56.048 0.502 0.000 1.198 155 H CB 1.492 31.548 29.762 0.491 0.000 1.490 155 H HN 0.333 nan 8.280 nan 0.000 0.504 156 F N 4.572 124.747 119.950 0.376 0.000 2.468 156 F HA 0.127 4.654 4.527 0.000 0.000 0.356 156 F C -0.974 174.995 175.800 0.283 0.000 1.167 156 F CA -0.522 57.652 58.000 0.290 0.000 1.135 156 F CB -0.079 39.019 39.000 0.164 0.000 1.197 156 F HN 0.359 nan 8.300 nan 0.000 0.569 157 F N 5.585 125.840 119.950 0.508 0.000 2.404 157 F HA 0.435 4.962 4.527 0.000 0.000 0.339 157 F C -0.073 175.987 175.800 0.434 0.000 1.105 157 F CA -0.630 57.602 58.000 0.386 0.000 1.087 157 F CB 1.336 40.517 39.000 0.302 0.000 1.143 157 F HN 0.341 nan 8.300 nan 0.000 0.491 158 C N 5.633 125.152 119.300 0.365 0.000 2.431 158 C HA 0.589 5.049 4.460 0.001 0.000 0.321 158 C C -1.085 174.044 174.990 0.233 0.000 1.202 158 C CA -0.965 58.280 59.018 0.377 0.000 1.398 158 C CB -0.648 27.268 27.740 0.293 0.000 2.047 158 C HN 0.590 nan 8.230 nan 0.000 0.465 159 F N 5.513 125.562 119.950 0.165 0.000 2.303 159 F HA 0.395 4.922 4.527 0.000 0.000 0.368 159 F C 0.988 176.840 175.800 0.086 0.000 1.105 159 F CA -0.112 57.960 58.000 0.120 0.000 1.153 159 F CB 0.576 39.643 39.000 0.112 0.000 1.362 159 F HN 0.594 nan 8.300 nan 0.000 0.511 160 Q N 1.096 121.008 119.800 0.186 0.000 2.247 160 Q HA 0.278 4.619 4.340 0.001 0.000 0.184 160 Q C 1.713 177.778 176.000 0.107 0.000 1.067 160 Q CA 0.005 55.882 55.803 0.124 0.000 1.115 160 Q CB 0.365 29.144 28.738 0.068 0.000 1.147 160 Q HN 0.750 nan 8.270 nan 0.000 0.599 161 G N 0.304 109.145 108.800 0.069 0.000 2.513 161 G HA2 -0.356 3.604 3.960 0.001 0.000 0.219 161 G HA3 -0.356 3.604 3.960 0.001 0.000 0.219 161 G C 1.213 176.145 174.900 0.054 0.000 1.160 161 G CA 1.391 46.523 45.100 0.054 0.000 0.767 161 G HN 0.755 nan 8.290 nan 0.000 0.571 162 E N 0.329 120.557 120.200 0.047 0.000 2.031 162 E HA -0.072 4.278 4.350 0.001 0.000 0.193 162 E C 2.857 179.494 176.600 0.060 0.000 0.994 162 E CA 1.073 57.498 56.400 0.042 0.000 0.800 162 E CB -0.264 29.453 29.700 0.029 0.000 0.752 162 E HN 0.354 nan 8.360 nan 0.000 0.447 163 A N 0.210 123.079 122.820 0.081 0.000 1.933 163 A HA -0.155 4.166 4.320 0.001 0.000 0.218 163 A C 2.365 180.040 177.584 0.152 0.000 1.175 163 A CA 1.923 54.033 52.037 0.121 0.000 0.628 163 A CB -0.933 18.154 19.000 0.144 0.000 0.814 163 A HN 0.322 nan 8.150 nan 0.000 0.444 164 T N -0.130 114.512 114.554 0.147 0.000 2.555 164 T HA -0.198 4.153 4.350 0.001 0.000 0.264 164 T C 2.057 176.801 174.700 0.073 0.000 1.083 164 T CA 1.782 63.951 62.100 0.115 0.000 1.179 164 T CB -0.302 68.620 68.868 0.090 0.000 0.863 164 T HN 0.527 nan 8.240 nan 0.000 0.412 165 R N 0.811 121.344 120.500 0.056 0.000 2.119 165 R HA -0.144 4.197 4.340 0.001 0.000 0.246 165 R C 2.573 178.897 176.300 0.041 0.000 1.146 165 R CA 1.671 57.795 56.100 0.039 0.000 0.962 165 R CB -0.264 30.054 30.300 0.031 0.000 0.863 165 R HN 0.359 nan 8.270 nan 0.000 0.442 166 K N 0.957 121.388 120.400 0.051 0.000 2.057 166 K HA -0.127 4.194 4.320 0.001 0.000 0.207 166 K C 2.032 178.664 176.600 0.053 0.000 1.049 166 K CA 1.165 57.482 56.287 0.049 0.000 0.931 166 K CB -0.033 32.500 32.500 0.055 0.000 0.714 166 K HN 0.134 nan 8.250 nan 0.000 0.440 167 L N 0.131 121.395 121.223 0.069 0.000 2.093 167 L HA -0.094 4.246 4.340 0.001 0.000 0.208 167 L C 2.345 179.235 176.870 0.035 0.000 1.085 167 L CA 0.983 55.861 54.840 0.063 0.000 0.755 167 L CB -0.369 41.739 42.059 0.082 0.000 0.904 167 L HN 0.254 nan 8.230 nan 0.000 0.435 168 A N -0.744 122.094 122.820 0.029 0.000 2.209 168 A HA 0.164 4.484 4.320 0.001 0.000 0.212 168 A C 1.863 179.456 177.584 0.015 0.000 1.158 168 A CA 1.113 53.159 52.037 0.016 0.000 0.742 168 A CB -0.457 18.551 19.000 0.014 0.000 0.790 168 A HN 0.573 nan 8.150 nan 0.000 0.472 169 G N -1.107 107.706 108.800 0.021 0.000 2.279 169 G HA2 -0.236 3.724 3.960 0.001 0.000 0.223 169 G HA3 -0.236 3.724 3.960 0.001 0.000 0.223 169 G C 0.572 175.482 174.900 0.017 0.000 1.015 169 G CA 0.187 45.298 45.100 0.018 0.000 0.621 169 G HN 0.437 nan 8.290 nan 0.000 0.506 170 K N 0.000 120.410 120.400 0.017 0.000 2.780 170 K HA 0.000 4.320 4.320 0.001 0.000 0.191 170 K CA 0.000 56.296 56.287 0.015 0.000 0.838 170 K CB 0.000 32.510 32.500 0.016 0.000 1.064 170 K HN 0.000 nan 8.250 nan 0.000 0.543