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 3g4u_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.212 58.200 0.021 0.000 1.107 2 S CB 0.000 63.229 63.200 0.048 0.000 0.593 3 V N 0.720 120.643 119.914 0.016 0.000 2.407 3 V HA -0.115 4.008 4.120 0.004 0.000 0.248 3 V C 2.047 178.150 176.094 0.015 0.000 1.055 3 V CA 2.356 64.650 62.300 -0.010 0.000 1.049 3 V CB -1.273 30.540 31.823 -0.018 0.000 0.662 3 V HN 0.824 nan 8.190 nan 0.000 0.455 4 Y N 1.408 121.672 120.300 -0.060 0.000 2.165 4 Y HA -0.252 4.301 4.550 0.004 0.000 0.286 4 Y C 2.460 178.327 175.900 -0.055 0.000 1.155 4 Y CA 1.924 59.991 58.100 -0.055 0.000 1.164 4 Y CB -0.385 38.049 38.460 -0.043 0.000 0.978 4 Y HN 0.325 nan 8.280 nan 0.000 0.513 5 D N -0.166 120.251 120.400 0.029 0.000 2.104 5 D HA -0.224 4.419 4.640 0.004 0.000 0.194 5 D C 2.245 178.476 176.300 -0.115 0.000 0.994 5 D CA 1.595 55.567 54.000 -0.047 0.000 0.830 5 D CB -0.465 40.336 40.800 0.002 0.000 0.959 5 D HN 0.481 nan 8.370 nan 0.000 0.452 6 A N 1.103 123.864 122.820 -0.099 0.000 1.898 6 A HA -0.009 4.314 4.320 0.004 0.000 0.216 6 A C 2.328 179.814 177.584 -0.162 0.000 1.181 6 A CA 2.075 54.043 52.037 -0.115 0.000 0.620 6 A CB -0.547 18.393 19.000 -0.100 0.000 0.819 6 A HN 0.246 nan 8.150 nan 0.000 0.442 7 A N -0.026 122.672 122.820 -0.202 0.000 1.855 7 A HA 0.210 4.532 4.320 0.004 0.000 0.215 7 A C 2.449 179.865 177.584 -0.281 0.000 1.191 7 A CA 1.884 53.777 52.037 -0.241 0.000 0.613 7 A CB -1.093 17.760 19.000 -0.246 0.000 0.829 7 A HN 1.133 nan 8.150 nan 0.000 0.442 8 A N -0.059 122.522 122.820 -0.397 0.000 2.178 8 A HA -0.117 4.205 4.320 0.004 0.000 0.218 8 A C 2.001 179.455 177.584 -0.216 0.000 1.157 8 A CA 1.866 53.679 52.037 -0.373 0.000 0.689 8 A CB -0.501 18.196 19.000 -0.506 0.000 0.787 8 A HN 0.778 nan 8.150 nan 0.000 0.465 9 Q N -0.227 119.466 119.800 -0.180 0.000 2.269 9 Q HA 0.178 4.520 4.340 0.004 0.000 0.201 9 Q C 0.462 176.390 176.000 -0.121 0.000 0.946 9 Q CA 0.399 56.126 55.803 -0.128 0.000 0.877 9 Q CB -0.836 27.838 28.738 -0.106 0.000 0.963 9 Q HN 0.486 nan 8.270 nan 0.000 0.472 10 L N 3.817 124.956 121.223 -0.141 0.000 2.737 10 L HA 0.020 4.362 4.340 0.004 0.000 0.275 10 L C 0.364 177.163 176.870 -0.117 0.000 1.179 10 L CA 0.212 54.970 54.840 -0.137 0.000 0.970 10 L CB -0.644 41.318 42.059 -0.163 0.000 1.268 10 L HN 0.356 nan 8.230 nan 0.000 0.485 11 T N -0.086 114.407 114.554 -0.101 0.000 2.816 11 T HA 0.399 4.751 4.350 0.004 0.000 0.282 11 T C 1.311 175.964 174.700 -0.077 0.000 0.993 11 T CA -0.274 61.777 62.100 -0.082 0.000 0.994 11 T CB 1.623 70.449 68.868 -0.069 0.000 1.025 11 T HN 0.549 nan 8.240 nan 0.000 0.529 12 A N 0.691 123.475 122.820 -0.060 0.000 1.940 12 A HA -0.102 4.221 4.320 0.004 0.000 0.219 12 A C 2.034 179.589 177.584 -0.048 0.000 1.176 12 A CA 1.689 53.697 52.037 -0.049 0.000 0.631 12 A CB -0.957 18.023 19.000 -0.035 0.000 0.814 12 A HN 0.926 nan 8.150 nan 0.000 0.446 13 D N -0.288 120.081 120.400 -0.052 0.000 2.144 13 D HA -0.080 4.563 4.640 0.004 0.000 0.200 13 D C 2.056 178.313 176.300 -0.073 0.000 0.978 13 D CA 1.414 55.383 54.000 -0.053 0.000 0.833 13 D CB -0.282 40.486 40.800 -0.054 0.000 0.961 13 D HN 0.277 nan 8.370 nan 0.000 0.470 14 V N 1.447 121.306 119.914 -0.092 0.000 2.358 14 V HA -0.205 3.918 4.120 0.004 0.000 0.246 14 V C 2.340 178.352 176.094 -0.138 0.000 1.047 14 V CA 1.439 63.665 62.300 -0.123 0.000 1.035 14 V CB -0.350 31.392 31.823 -0.134 0.000 0.658 14 V HN 0.123 nan 8.190 nan 0.000 0.452 15 K N 0.289 120.617 120.400 -0.120 0.000 2.097 15 K HA -0.240 4.083 4.320 0.004 0.000 0.206 15 K C 2.211 178.769 176.600 -0.070 0.000 1.049 15 K CA 1.529 57.745 56.287 -0.119 0.000 0.933 15 K CB -0.204 32.240 32.500 -0.093 0.000 0.717 15 K HN 0.237 nan 8.250 nan 0.000 0.442 16 K N 1.758 122.137 120.400 -0.035 0.000 2.026 16 K HA -0.158 4.164 4.320 0.004 0.000 0.208 16 K C 1.430 178.071 176.600 0.068 0.000 1.048 16 K CA 1.881 58.179 56.287 0.017 0.000 0.929 16 K CB -0.240 32.271 32.500 0.019 0.000 0.713 16 K HN 0.027 nan 8.250 nan 0.000 0.439 17 D N 0.245 120.671 120.400 0.043 0.000 2.178 17 D HA -0.119 4.524 4.640 0.004 0.000 0.202 17 D C 1.974 178.394 176.300 0.199 0.000 0.974 17 D CA 0.982 55.082 54.000 0.167 0.000 0.841 17 D CB -0.045 40.700 40.800 -0.091 0.000 0.953 17 D HN 0.219 nan 8.370 nan 0.000 0.478 18 L N 0.395 121.594 121.223 -0.040 0.000 2.017 18 L HA -0.130 4.212 4.340 0.004 0.000 0.208 18 L C 2.634 179.538 176.870 0.057 0.000 1.073 18 L CA 1.188 55.904 54.840 -0.206 0.000 0.745 18 L CB -0.197 41.554 42.059 -0.513 0.000 0.894 18 L HN -0.083 nan 8.230 nan 0.000 0.432 19 R N -0.298 120.238 120.500 0.059 0.000 2.092 19 R HA -0.135 4.207 4.340 0.004 0.000 0.231 19 R C 1.909 178.318 176.300 0.182 0.000 1.119 19 R CA 1.339 57.527 56.100 0.147 0.000 0.970 19 R CB -0.315 30.039 30.300 0.091 0.000 0.864 19 R HN 0.344 nan 8.270 nan 0.000 0.440 20 D N 0.061 120.558 120.400 0.161 0.000 2.144 20 D HA -0.113 4.529 4.640 0.004 0.000 0.200 20 D C 2.041 178.355 176.300 0.023 0.000 0.978 20 D CA 1.797 55.890 54.000 0.155 0.000 0.833 20 D CB -0.143 40.807 40.800 0.250 0.000 0.961 20 D HN 0.219 nan 8.370 nan 0.000 0.470 21 S N -0.480 115.140 115.700 -0.133 0.000 2.387 21 S HA -0.124 4.348 4.470 0.004 0.000 0.226 21 S C 2.020 176.496 174.600 -0.206 0.000 1.026 21 S CA 0.178 57.941 58.200 -0.729 0.000 0.972 21 S CB -0.877 61.927 63.200 -0.659 0.000 0.814 21 S HN 0.493 nan 8.310 nan 0.000 0.477 22 W N 2.738 124.029 121.300 -0.015 0.000 2.402 22 W HA -0.003 4.658 4.660 0.002 0.000 0.286 22 W C 1.675 178.187 176.519 -0.010 0.000 1.221 22 W CA 0.994 58.372 57.345 0.055 0.000 1.257 22 W CB -0.105 29.471 29.460 0.193 0.000 1.120 22 W HN 0.336 nan 8.180 nan 0.000 0.551 23 K N 0.001 120.402 120.400 0.001 0.000 2.074 23 K HA -0.217 4.106 4.320 0.004 0.000 0.209 23 K C 1.768 178.265 176.600 -0.172 0.000 1.048 23 K CA 2.017 58.257 56.287 -0.078 0.000 0.926 23 K CB -0.477 32.040 32.500 0.029 0.000 0.713 23 K HN 0.062 nan 8.250 nan 0.000 0.444 24 V N 0.827 120.670 119.914 -0.119 0.000 2.283 24 V HA -0.181 3.941 4.120 0.004 0.000 0.239 24 V C 2.102 178.066 176.094 -0.217 0.000 1.035 24 V CA 1.255 63.504 62.300 -0.084 0.000 1.018 24 V CB -0.313 31.596 31.823 0.144 0.000 0.658 24 V HN 0.128 nan 8.190 nan 0.000 0.459 25 I N 1.698 122.107 120.570 -0.268 0.000 2.208 25 I HA -0.171 4.002 4.170 0.004 0.000 0.245 25 I C 2.433 178.169 176.117 -0.635 0.000 1.097 25 I CA 1.971 63.059 61.300 -0.352 0.000 1.363 25 I CB -1.177 36.638 38.000 -0.308 0.000 1.051 25 I HN 0.337 nan 8.210 nan 0.000 0.413 26 G N -0.816 107.300 108.800 -1.140 0.000 2.598 26 G HA2 -0.156 3.806 3.960 0.004 0.000 0.215 26 G HA3 -0.156 3.806 3.960 0.004 0.000 0.215 26 G C 1.659 176.035 174.900 -0.873 0.000 1.131 26 G CA 0.876 44.913 45.100 -1.771 0.000 0.785 26 G HN 0.520 nan 8.290 nan 0.000 0.539 27 S N -0.833 114.539 115.700 -0.547 0.000 2.522 27 S HA 0.017 4.489 4.470 0.004 0.000 0.227 27 S C 0.724 175.179 174.600 -0.242 0.000 0.986 27 S CA 0.703 58.715 58.200 -0.315 0.000 0.929 27 S CB 0.297 63.371 63.200 -0.210 0.000 0.769 27 S HN 0.158 nan 8.310 nan 0.000 0.529 28 D N 0.794 121.031 120.400 -0.272 0.000 2.513 28 D HA 0.349 4.991 4.640 0.004 0.000 0.295 28 D C 0.601 176.771 176.300 -0.216 0.000 1.202 28 D CA -0.394 53.491 54.000 -0.192 0.000 0.849 28 D CB 0.561 41.273 40.800 -0.146 0.000 1.116 28 D HN 0.117 nan 8.370 nan 0.000 0.502 29 K N 0.774 121.034 120.400 -0.234 0.000 2.057 29 K HA -0.153 4.169 4.320 0.004 0.000 0.207 29 K C 1.765 178.285 176.600 -0.132 0.000 1.049 29 K CA 0.886 57.036 56.287 -0.228 0.000 0.931 29 K CB 0.382 32.706 32.500 -0.294 0.000 0.714 29 K HN 0.177 nan 8.250 nan 0.000 0.440 30 K N 0.579 120.929 120.400 -0.084 0.000 2.025 30 K HA -0.110 4.212 4.320 0.004 0.000 0.207 30 K C 2.209 178.775 176.600 -0.056 0.000 1.049 30 K CA 1.529 57.789 56.287 -0.045 0.000 0.933 30 K CB -0.232 32.257 32.500 -0.018 0.000 0.714 30 K HN 0.196 nan 8.250 nan 0.000 0.438 31 G N 0.922 109.680 108.800 -0.071 0.000 2.404 31 G HA2 -0.224 3.739 3.960 0.004 0.000 0.215 31 G HA3 -0.224 3.739 3.960 0.004 0.000 0.215 31 G C 1.327 176.176 174.900 -0.085 0.000 1.174 31 G CA 0.665 45.724 45.100 -0.069 0.000 0.780 31 G HN 0.290 nan 8.290 nan 0.000 0.537 32 N N 1.051 119.682 118.700 -0.116 0.000 2.300 32 N HA -0.047 4.695 4.740 0.004 0.000 0.179 32 N C 2.332 177.766 175.510 -0.127 0.000 1.016 32 N CA 1.063 54.034 53.050 -0.132 0.000 0.876 32 N CB -0.409 37.972 38.487 -0.177 0.000 0.979 32 N HN 0.318 nan 8.380 nan 0.000 0.432 33 G N 0.831 109.561 108.800 -0.117 0.000 2.402 33 G HA2 -0.136 3.826 3.960 0.004 0.000 0.216 33 G HA3 -0.136 3.826 3.960 0.004 0.000 0.216 33 G C 1.683 176.529 174.900 -0.091 0.000 1.162 33 G CA 0.490 45.527 45.100 -0.105 0.000 0.777 33 G HN 0.158 nan 8.290 nan 0.000 0.539 34 V N 1.488 121.363 119.914 -0.065 0.000 2.427 34 V HA -0.075 4.047 4.120 0.004 0.000 0.248 34 V C 3.284 179.337 176.094 -0.069 0.000 1.051 34 V CA 1.845 64.118 62.300 -0.045 0.000 1.048 34 V CB -0.660 31.151 31.823 -0.020 0.000 0.666 34 V HN 0.457 nan 8.190 nan 0.000 0.456 35 A N -0.094 122.679 122.820 -0.078 0.000 1.933 35 A HA -0.176 4.146 4.320 0.004 0.000 0.218 35 A C 2.147 179.660 177.584 -0.119 0.000 1.175 35 A CA 1.939 53.926 52.037 -0.083 0.000 0.628 35 A CB -0.510 18.443 19.000 -0.079 0.000 0.814 35 A HN 0.450 nan 8.150 nan 0.000 0.444 36 L N -0.929 120.209 121.223 -0.142 0.000 2.017 36 L HA -0.139 4.203 4.340 0.004 0.000 0.208 36 L C 2.340 179.057 176.870 -0.255 0.000 1.073 36 L CA 2.003 56.735 54.840 -0.180 0.000 0.745 36 L CB -0.499 41.453 42.059 -0.179 0.000 0.894 36 L HN 0.284 nan 8.230 nan 0.000 0.432 37 M N -0.593 118.836 119.600 -0.284 0.000 2.099 37 M HA -0.132 4.350 4.480 0.004 0.000 0.262 37 M C 2.353 178.253 176.300 -0.667 0.000 1.067 37 M CA 2.151 57.134 55.300 -0.528 0.000 1.124 37 M CB -1.840 30.547 32.600 -0.354 0.000 1.353 37 M HN 0.563 nan 8.290 nan 0.000 0.410 38 T N -2.532 111.869 114.554 -0.254 0.000 2.759 38 T HA -0.120 4.232 4.350 0.004 0.000 0.269 38 T C 1.785 176.431 174.700 -0.090 0.000 1.042 38 T CA 2.026 64.093 62.100 -0.054 0.000 1.140 38 T CB -0.952 67.924 68.868 0.012 0.000 0.864 38 T HN 0.280 nan 8.240 nan 0.000 0.455 39 T N 2.013 116.479 114.554 -0.146 0.000 2.821 39 T HA 0.085 4.437 4.350 0.004 0.000 0.267 39 T C 1.759 176.380 174.700 -0.132 0.000 1.046 39 T CA 1.034 63.070 62.100 -0.107 0.000 1.139 39 T CB -0.461 68.344 68.868 -0.105 0.000 0.871 39 T HN 0.251 nan 8.240 nan 0.000 0.454 40 L N 0.674 121.734 121.223 -0.272 0.000 2.046 40 L HA 0.036 4.378 4.340 0.004 0.000 0.208 40 L C 1.755 178.545 176.870 -0.133 0.000 1.077 40 L CA 1.802 56.481 54.840 -0.267 0.000 0.747 40 L CB -0.835 40.954 42.059 -0.450 0.000 0.896 40 L HN 0.143 nan 8.230 nan 0.000 0.432 41 F N -0.073 119.856 119.950 -0.035 0.000 2.234 41 F HA 0.027 4.555 4.527 0.003 0.000 0.299 41 F C 2.514 178.310 175.800 -0.006 0.000 1.087 41 F CA 0.709 58.699 58.000 -0.016 0.000 1.340 41 F CB -1.614 37.359 39.000 -0.045 0.000 1.031 41 F HN 0.195 nan 8.300 nan 0.000 0.500 42 A N -0.149 122.759 122.820 0.146 0.000 1.929 42 A HA -0.106 4.217 4.320 0.004 0.000 0.216 42 A C 1.777 179.396 177.584 0.058 0.000 1.176 42 A CA 1.824 53.911 52.037 0.084 0.000 0.628 42 A CB -0.562 18.466 19.000 0.046 0.000 0.816 42 A HN 0.228 nan 8.150 nan 0.000 0.444 43 D N -0.633 119.792 120.400 0.041 0.000 2.327 43 D HA 0.051 4.693 4.640 0.004 0.000 0.205 43 D C -0.321 176.008 176.300 0.048 0.000 0.989 43 D CA 0.607 54.626 54.000 0.032 0.000 0.873 43 D CB -0.110 40.696 40.800 0.010 0.000 0.955 43 D HN 0.426 nan 8.370 nan 0.000 0.515 44 N N 0.402 119.147 118.700 0.074 0.000 2.765 44 N HA 0.133 4.876 4.740 0.004 0.000 0.277 44 N C 0.350 175.946 175.510 0.143 0.000 1.750 44 N CA -0.078 53.031 53.050 0.097 0.000 0.827 44 N CB 1.209 39.756 38.487 0.100 0.000 1.200 44 N HN -0.206 nan 8.380 nan 0.000 0.494 45 Q N 0.547 120.415 119.800 0.112 0.000 2.234 45 Q HA -0.220 4.123 4.340 0.004 0.000 0.206 45 Q C 1.783 177.836 176.000 0.088 0.000 0.980 45 Q CA 1.113 56.980 55.803 0.107 0.000 0.869 45 Q CB 0.017 28.791 28.738 0.058 0.000 0.912 45 Q HN 0.588 nan 8.270 nan 0.000 0.436 46 E N 0.360 120.605 120.200 0.075 0.000 2.333 46 E HA -0.169 4.184 4.350 0.004 0.000 0.198 46 E C 1.304 177.922 176.600 0.030 0.000 1.007 46 E CA 1.668 58.088 56.400 0.034 0.000 0.845 46 E CB -0.328 29.392 29.700 0.035 0.000 0.766 46 E HN 0.492 nan 8.360 nan 0.000 0.507 47 T N -1.539 113.117 114.554 0.171 0.000 3.081 47 T HA 0.163 4.516 4.350 0.004 0.000 0.255 47 T C 2.102 177.029 174.700 0.380 0.000 1.113 47 T CA 0.088 62.381 62.100 0.321 0.000 1.082 47 T CB -0.421 68.756 68.868 0.516 0.000 0.939 47 T HN 0.108 nan 8.240 nan 0.000 0.506 48 I N 2.094 122.810 120.570 0.244 0.000 2.151 48 I HA -0.145 4.028 4.170 0.004 0.000 0.243 48 I C 2.985 179.139 176.117 0.061 0.000 1.080 48 I CA 1.600 62.955 61.300 0.093 0.000 1.339 48 I CB -0.945 37.006 38.000 -0.081 0.000 1.039 48 I HN 0.458 nan 8.210 nan 0.000 0.409 49 G N -0.070 108.692 108.800 -0.062 0.000 2.475 49 G HA2 -0.279 3.683 3.960 0.004 0.000 0.220 49 G HA3 -0.279 3.683 3.960 0.004 0.000 0.220 49 G C 1.371 176.207 174.900 -0.106 0.000 1.125 49 G CA 0.686 45.707 45.100 -0.131 0.000 0.755 49 G HN 0.318 nan 8.290 nan 0.000 0.565 50 Y N -0.479 119.782 120.300 -0.065 0.000 2.421 50 Y HA 0.147 4.699 4.550 0.003 0.000 0.292 50 Y C 1.259 176.896 175.900 -0.438 0.000 1.136 50 Y CA -0.066 57.864 58.100 -0.283 0.000 1.255 50 Y CB -0.223 37.965 38.460 -0.453 0.000 0.991 50 Y HN 0.203 nan 8.280 nan 0.000 0.552 51 F N 0.423 120.449 119.950 0.128 0.000 2.916 51 F HA 0.209 4.739 4.527 0.004 0.000 0.294 51 F C 1.581 177.354 175.800 -0.045 0.000 1.189 51 F CA -0.724 57.290 58.000 0.023 0.000 1.369 51 F CB -0.360 38.650 39.000 0.018 0.000 0.961 51 F HN 0.008 nan 8.300 nan 0.000 0.508 52 K N 0.270 120.712 120.400 0.070 0.000 2.280 52 K HA -0.188 4.135 4.320 0.004 0.000 0.202 52 K C 2.026 178.643 176.600 0.029 0.000 1.047 52 K CA 1.133 57.435 56.287 0.026 0.000 0.942 52 K CB -0.195 32.306 32.500 0.002 0.000 0.739 52 K HN 0.300 nan 8.250 nan 0.000 0.457 53 R N 1.366 121.892 120.500 0.045 0.000 2.189 53 R HA 0.020 4.362 4.340 0.004 0.000 0.223 53 R C 1.691 178.018 176.300 0.045 0.000 1.092 53 R CA 0.665 56.789 56.100 0.041 0.000 0.989 53 R CB -0.117 30.210 30.300 0.047 0.000 0.876 53 R HN 0.290 nan 8.270 nan 0.000 0.457 54 L N 0.180 121.436 121.223 0.056 0.000 2.599 54 L HA 0.178 4.520 4.340 0.004 0.000 0.230 54 L C 1.345 178.219 176.870 0.006 0.000 1.141 54 L CA 0.319 55.182 54.840 0.037 0.000 0.877 54 L CB -0.407 41.671 42.059 0.031 0.000 1.009 54 L HN 0.486 nan 8.230 nan 0.000 0.447 55 G N 0.850 109.648 108.800 -0.002 0.000 2.531 55 G HA2 -0.336 3.626 3.960 0.004 0.000 0.274 55 G HA3 -0.336 3.626 3.960 0.004 0.000 0.274 55 G C -0.167 174.703 174.900 -0.050 0.000 1.159 55 G CA 0.094 45.183 45.100 -0.019 0.000 0.969 55 G HN 0.306 nan 8.290 nan 0.000 0.554 56 D N 1.683 122.054 120.400 -0.048 0.000 2.422 56 D HA 0.367 5.010 4.640 0.004 0.000 0.227 56 D C 1.956 178.204 176.300 -0.087 0.000 1.190 56 D CA 0.416 54.374 54.000 -0.069 0.000 0.905 56 D CB 0.830 41.603 40.800 -0.045 0.000 1.034 56 D HN 0.945 nan 8.370 nan 0.000 0.507 57 V N 1.986 121.800 119.914 -0.167 0.000 3.141 57 V HA -0.108 4.014 4.120 0.004 0.000 0.265 57 V C 1.820 177.857 176.094 -0.095 0.000 1.126 57 V CA 1.366 63.550 62.300 -0.193 0.000 1.141 57 V CB -0.883 30.584 31.823 -0.594 0.000 0.743 57 V HN 0.486 nan 8.190 nan 0.000 0.492 58 S N -0.654 114.995 115.700 -0.085 0.000 2.561 58 S HA -0.043 4.430 4.470 0.004 0.000 0.225 58 S C 1.740 176.335 174.600 -0.010 0.000 0.977 58 S CA 0.410 58.591 58.200 -0.031 0.000 0.926 58 S CB -0.355 62.824 63.200 -0.036 0.000 0.769 58 S HN 0.624 nan 8.310 nan 0.000 0.533 59 Q N 1.200 120.992 119.800 -0.014 0.000 2.369 59 Q HA 0.173 4.515 4.340 0.004 0.000 0.206 59 Q C 1.749 177.754 176.000 0.009 0.000 0.963 59 Q CA 0.724 56.525 55.803 -0.003 0.000 0.894 59 Q CB -0.890 27.844 28.738 -0.006 0.000 0.965 59 Q HN 0.712 nan 8.270 nan 0.000 0.475 60 G N 1.477 110.290 108.800 0.021 0.000 2.611 60 G HA2 -0.450 3.512 3.960 0.004 0.000 0.301 60 G HA3 -0.450 3.512 3.960 0.004 0.000 0.301 60 G C 0.800 175.715 174.900 0.026 0.000 1.233 60 G CA 0.693 45.811 45.100 0.031 0.000 0.993 60 G HN 0.354 nan 8.290 nan 0.000 0.553 61 M N 1.175 120.785 119.600 0.017 0.000 2.195 61 M HA 0.117 4.599 4.480 0.004 0.000 0.260 61 M C 2.767 179.076 176.300 0.015 0.000 1.066 61 M CA 2.919 58.227 55.300 0.014 0.000 1.089 61 M CB -0.780 31.823 32.600 0.005 0.000 1.377 61 M HN 1.285 nan 8.290 nan 0.000 0.411 62 A N -0.372 122.456 122.820 0.012 0.000 2.067 62 A HA -0.089 4.233 4.320 0.004 0.000 0.219 62 A C 1.291 178.884 177.584 0.014 0.000 1.158 62 A CA 0.964 53.007 52.037 0.011 0.000 0.661 62 A CB -0.901 18.102 19.000 0.006 0.000 0.801 62 A HN 0.584 nan 8.150 nan 0.000 0.452 63 N N 1.347 120.058 118.700 0.017 0.000 2.415 63 N HA -0.020 4.723 4.740 0.004 0.000 0.250 63 N C 0.393 175.922 175.510 0.032 0.000 1.127 63 N CA 0.426 53.489 53.050 0.020 0.000 0.945 63 N CB 0.508 39.006 38.487 0.018 0.000 1.196 63 N HN 0.499 nan 8.380 nan 0.000 0.499 64 D N 4.076 124.494 120.400 0.030 0.000 2.123 64 D HA -0.232 4.411 4.640 0.004 0.000 0.196 64 D C 0.802 177.135 176.300 0.054 0.000 0.992 64 D CA 1.469 55.491 54.000 0.038 0.000 0.833 64 D CB 0.127 40.946 40.800 0.031 0.000 0.954 64 D HN 0.472 nan 8.370 nan 0.000 0.455 65 K N -0.359 120.074 120.400 0.054 0.000 2.057 65 K HA -0.075 4.248 4.320 0.004 0.000 0.206 65 K C 2.260 178.923 176.600 0.105 0.000 1.050 65 K CA 0.668 56.999 56.287 0.074 0.000 0.935 65 K CB -0.158 32.377 32.500 0.059 0.000 0.715 65 K HN 0.093 nan 8.250 nan 0.000 0.439 66 L N 1.376 122.650 121.223 0.085 0.000 2.093 66 L HA -0.088 4.254 4.340 0.004 0.000 0.208 66 L C 2.268 179.218 176.870 0.132 0.000 1.085 66 L CA 1.526 56.432 54.840 0.110 0.000 0.755 66 L CB -0.337 41.769 42.059 0.077 0.000 0.904 66 L HN -0.002 nan 8.230 nan 0.000 0.435 67 R N -0.767 119.787 120.500 0.090 0.000 2.066 67 R HA -0.093 4.250 4.340 0.004 0.000 0.232 67 R C 2.180 178.532 176.300 0.086 0.000 1.131 67 R CA 1.331 57.474 56.100 0.072 0.000 0.955 67 R CB -0.730 29.599 30.300 0.049 0.000 0.851 67 R HN 0.528 nan 8.270 nan 0.000 0.432 68 G N -0.840 108.020 108.800 0.099 0.000 2.422 68 G HA2 -0.332 3.630 3.960 0.004 0.000 0.218 68 G HA3 -0.332 3.630 3.960 0.004 0.000 0.218 68 G C 1.229 176.205 174.900 0.126 0.000 1.146 68 G CA 1.260 46.421 45.100 0.102 0.000 0.769 68 G HN 0.511 nan 8.290 nan 0.000 0.547 69 H N 0.819 119.932 119.070 0.072 0.000 2.357 69 H HA 0.022 4.580 4.556 0.003 0.000 0.301 69 H C 2.704 178.071 175.328 0.064 0.000 1.082 69 H CA 1.935 58.035 56.048 0.085 0.000 1.342 69 H CB -0.039 29.785 29.762 0.103 0.000 1.389 69 H HN 0.267 nan 8.280 nan 0.000 0.511 70 S N 0.083 115.808 115.700 0.043 0.000 2.368 70 S HA -0.118 4.355 4.470 0.004 0.000 0.225 70 S C 2.257 176.819 174.600 -0.064 0.000 1.030 70 S CA 1.405 59.579 58.200 -0.043 0.000 0.999 70 S CB -0.223 62.989 63.200 0.021 0.000 0.844 70 S HN 0.409 nan 8.310 nan 0.000 0.459 71 I N 1.381 121.955 120.570 0.007 0.000 2.252 71 I HA -0.172 4.000 4.170 0.004 0.000 0.245 71 I C 2.447 178.649 176.117 0.142 0.000 1.102 71 I CA 1.151 62.490 61.300 0.064 0.000 1.385 71 I CB -0.789 37.288 38.000 0.128 0.000 1.064 71 I HN 0.272 nan 8.210 nan 0.000 0.414 72 T N 1.351 115.965 114.554 0.100 0.000 2.788 72 T HA -0.177 4.175 4.350 0.004 0.000 0.268 72 T C 1.956 176.664 174.700 0.013 0.000 1.044 72 T CA 1.141 63.314 62.100 0.122 0.000 1.139 72 T CB -0.319 68.581 68.868 0.052 0.000 0.867 72 T HN 0.332 nan 8.240 nan 0.000 0.454 73 L N 0.358 121.486 121.223 -0.159 0.000 2.083 73 L HA -0.073 4.270 4.340 0.004 0.000 0.209 73 L C 2.197 178.964 176.870 -0.171 0.000 1.083 73 L CA 1.240 55.945 54.840 -0.224 0.000 0.752 73 L CB -0.306 41.574 42.059 -0.297 0.000 0.899 73 L HN 0.187 nan 8.230 nan 0.000 0.433 74 M N -1.379 118.160 119.600 -0.101 0.000 2.296 74 M HA -0.176 4.306 4.480 0.004 0.000 0.265 74 M C 1.988 178.238 176.300 -0.083 0.000 1.064 74 M CA 1.498 56.774 55.300 -0.040 0.000 1.109 74 M CB -1.065 31.480 32.600 -0.092 0.000 1.396 74 M HN 0.292 nan 8.290 nan 0.000 0.430 75 Y N 0.083 120.382 120.300 -0.002 0.000 2.457 75 Y HA 0.086 4.639 4.550 0.005 0.000 0.292 75 Y C 2.464 178.274 175.900 -0.149 0.000 1.125 75 Y CA 0.947 59.047 58.100 -0.001 0.000 1.254 75 Y CB -0.650 37.823 38.460 0.022 0.000 1.012 75 Y HN 0.237 nan 8.280 nan 0.000 0.555 76 A N -0.222 122.458 122.820 -0.234 0.000 1.929 76 A HA -0.079 4.244 4.320 0.004 0.000 0.216 76 A C 2.122 179.095 177.584 -1.018 0.000 1.176 76 A CA 1.136 52.724 52.037 -0.748 0.000 0.628 76 A CB -0.815 17.416 19.000 -1.283 0.000 0.816 76 A HN 0.435 nan 8.150 nan 0.000 0.444 77 L N -1.048 119.764 121.223 -0.685 0.000 2.109 77 L HA -0.184 4.158 4.340 0.004 0.000 0.207 77 L C 2.809 179.265 176.870 -0.690 0.000 1.086 77 L CA 1.552 56.006 54.840 -0.644 0.000 0.760 77 L CB -0.472 41.261 42.059 -0.544 0.000 0.910 77 L HN 0.465 nan 8.230 nan 0.000 0.437 78 Q N 0.792 120.321 119.800 -0.451 0.000 2.096 78 Q HA -0.241 4.102 4.340 0.004 0.000 0.204 78 Q C 2.008 177.940 176.000 -0.113 0.000 0.982 78 Q CA 1.867 57.565 55.803 -0.174 0.000 0.850 78 Q CB -0.280 28.575 28.738 0.195 0.000 0.901 78 Q HN 0.315 nan 8.270 nan 0.000 0.422 79 N N -0.612 118.029 118.700 -0.098 0.000 2.069 79 N HA -0.157 4.586 4.740 0.004 0.000 0.191 79 N C 1.391 176.958 175.510 0.094 0.000 1.031 79 N CA 1.524 54.583 53.050 0.015 0.000 0.852 79 N CB -0.334 38.183 38.487 0.051 0.000 1.018 79 N HN 0.243 nan 8.380 nan 0.000 0.423 80 F N 1.466 121.378 119.950 -0.065 0.000 2.069 80 F HA -0.102 4.427 4.527 0.003 0.000 0.298 80 F C 2.398 178.097 175.800 -0.168 0.000 1.113 80 F CA 0.360 58.298 58.000 -0.102 0.000 1.214 80 F CB -1.032 37.885 39.000 -0.138 0.000 0.978 80 F HN 0.024 nan 8.300 nan 0.000 0.474 81 I N 0.329 120.850 120.570 -0.082 0.000 2.194 81 I HA -0.279 3.894 4.170 0.004 0.000 0.246 81 I C 1.943 178.027 176.117 -0.056 0.000 1.093 81 I CA 1.578 62.771 61.300 -0.178 0.000 1.355 81 I CB -1.295 36.464 38.000 -0.402 0.000 1.046 81 I HN 0.121 nan 8.210 nan 0.000 0.413 82 D N 0.353 120.750 120.400 -0.004 0.000 2.219 82 D HA -0.128 4.515 4.640 0.004 0.000 0.205 82 D C 1.936 178.258 176.300 0.038 0.000 0.970 82 D CA 0.764 54.786 54.000 0.038 0.000 0.851 82 D CB -0.060 40.780 40.800 0.067 0.000 0.943 82 D HN 0.390 nan 8.370 nan 0.000 0.488 83 Q N -0.009 119.819 119.800 0.048 0.000 2.360 83 Q HA 0.160 4.503 4.340 0.004 0.000 0.202 83 Q C 2.273 178.274 176.000 0.001 0.000 0.915 83 Q CA -0.156 55.673 55.803 0.043 0.000 0.943 83 Q CB 0.263 29.051 28.738 0.083 0.000 1.064 83 Q HN 0.375 nan 8.270 nan 0.000 0.511 84 L N 0.751 121.959 121.223 -0.026 0.000 2.051 84 L HA -0.226 4.116 4.340 0.004 0.000 0.214 84 L C 1.137 177.973 176.870 -0.057 0.000 1.076 84 L CA 1.375 56.176 54.840 -0.065 0.000 0.758 84 L CB -0.279 41.728 42.059 -0.087 0.000 0.890 84 L HN 0.143 nan 8.230 nan 0.000 0.433 85 D N -0.527 119.854 120.400 -0.032 0.000 2.349 85 D HA -0.035 4.608 4.640 0.004 0.000 0.224 85 D C 0.520 176.809 176.300 -0.018 0.000 1.029 85 D CA 0.530 54.514 54.000 -0.027 0.000 0.879 85 D CB -0.107 40.686 40.800 -0.013 0.000 0.906 85 D HN 0.178 nan 8.370 nan 0.000 0.528 86 N N 0.368 119.061 118.700 -0.012 0.000 2.690 86 N HA 0.131 4.874 4.740 0.004 0.000 0.255 86 N C -2.198 173.317 175.510 0.009 0.000 1.195 86 N CA -1.684 51.371 53.050 0.008 0.000 0.790 86 N CB 1.839 40.340 38.487 0.023 0.000 1.216 86 N HN -0.277 nan 8.380 nan 0.000 0.528 87 P HA -0.149 nan 4.420 nan 0.000 0.216 87 P C 0.735 178.096 177.300 0.102 0.000 1.154 87 P CA 1.222 64.294 63.100 -0.046 0.000 0.865 87 P CB 0.465 32.032 31.700 -0.222 0.000 0.789 88 D N -0.782 119.729 120.400 0.186 0.000 2.123 88 D HA -0.161 4.481 4.640 0.004 0.000 0.196 88 D C 1.414 177.769 176.300 0.091 0.000 0.992 88 D CA 1.230 55.333 54.000 0.171 0.000 0.833 88 D CB -0.553 40.314 40.800 0.111 0.000 0.954 88 D HN 0.234 nan 8.370 nan 0.000 0.455 89 D N 0.167 120.607 120.400 0.067 0.000 2.162 89 D HA -0.070 4.573 4.640 0.004 0.000 0.203 89 D C 2.215 178.553 176.300 0.064 0.000 0.967 89 D CA 0.061 54.095 54.000 0.057 0.000 0.840 89 D CB -0.238 40.593 40.800 0.051 0.000 0.972 89 D HN 0.123 nan 8.370 nan 0.000 0.482 90 L N 0.922 122.172 121.223 0.044 0.000 2.017 90 L HA -0.147 4.195 4.340 0.004 0.000 0.208 90 L C 2.208 179.084 176.870 0.009 0.000 1.073 90 L CA 1.384 56.236 54.840 0.020 0.000 0.745 90 L CB -0.564 41.462 42.059 -0.054 0.000 0.894 90 L HN -0.152 nan 8.230 nan 0.000 0.432 91 V N -0.048 119.880 119.914 0.023 0.000 2.287 91 V HA -0.390 3.732 4.120 0.004 0.000 0.248 91 V C 2.910 179.025 176.094 0.034 0.000 1.053 91 V CA 1.912 64.230 62.300 0.031 0.000 1.027 91 V CB -1.114 30.776 31.823 0.112 0.000 0.646 91 V HN 0.878 nan 8.190 nan 0.000 0.447 92 C N 0.600 119.927 119.300 0.044 0.000 2.419 92 C HA -0.035 4.427 4.460 0.004 0.000 0.281 92 C C 2.599 177.614 174.990 0.042 0.000 1.336 92 C CA 0.742 59.778 59.018 0.031 0.000 1.770 92 C CB -1.579 26.174 27.740 0.022 0.000 1.929 92 C HN 0.507 nan 8.230 nan 0.000 0.509 93 V N -0.159 119.812 119.914 0.095 0.000 2.535 93 V HA 0.027 4.150 4.120 0.004 0.000 0.246 93 V C 2.425 178.704 176.094 0.308 0.000 1.045 93 V CA 1.732 64.134 62.300 0.169 0.000 1.058 93 V CB -1.301 30.699 31.823 0.295 0.000 0.689 93 V HN 0.392 nan 8.190 nan 0.000 0.461 94 V N 1.082 121.126 119.914 0.218 0.000 2.295 94 V HA -0.219 3.903 4.120 0.004 0.000 0.246 94 V C 2.842 179.009 176.094 0.122 0.000 1.049 94 V CA 2.563 64.940 62.300 0.128 0.000 1.024 94 V CB -0.733 30.985 31.823 -0.175 0.000 0.648 94 V HN 0.620 nan 8.190 nan 0.000 0.447 95 E N -0.255 119.975 120.200 0.050 0.000 2.153 95 E HA -0.238 4.114 4.350 0.004 0.000 0.194 95 E C 2.279 178.897 176.600 0.031 0.000 0.988 95 E CA 0.879 57.293 56.400 0.024 0.000 0.811 95 E CB -0.165 29.537 29.700 0.003 0.000 0.746 95 E HN 0.376 nan 8.360 nan 0.000 0.466 96 K N 0.921 121.323 120.400 0.002 0.000 2.026 96 K HA -0.139 4.183 4.320 0.004 0.000 0.208 96 K C 1.832 178.387 176.600 -0.075 0.000 1.048 96 K CA 1.236 57.462 56.287 -0.102 0.000 0.929 96 K CB -0.236 32.114 32.500 -0.250 0.000 0.713 96 K HN 0.062 nan 8.250 nan 0.000 0.439 97 F N 1.101 121.151 119.950 0.167 0.000 2.293 97 F HA -0.010 4.520 4.527 0.005 0.000 0.300 97 F C 2.432 178.387 175.800 0.258 0.000 1.086 97 F CA 0.881 59.025 58.000 0.240 0.000 1.375 97 F CB -0.698 38.505 39.000 0.339 0.000 1.045 97 F HN 0.113 nan 8.300 nan 0.000 0.516 98 A N -0.112 122.870 122.820 0.271 0.000 1.902 98 A HA -0.131 4.191 4.320 0.004 0.000 0.217 98 A C 2.384 180.056 177.584 0.148 0.000 1.181 98 A CA 1.863 53.972 52.037 0.121 0.000 0.623 98 A CB -1.199 17.800 19.000 -0.002 0.000 0.818 98 A HN 0.161 nan 8.150 nan 0.000 0.443 99 V N 0.833 120.813 119.914 0.109 0.000 2.392 99 V HA -0.327 3.796 4.120 0.004 0.000 0.249 99 V C 2.129 178.276 176.094 0.089 0.000 1.059 99 V CA 2.282 64.624 62.300 0.070 0.000 1.051 99 V CB -1.235 30.606 31.823 0.029 0.000 0.658 99 V HN 0.657 nan 8.190 nan 0.000 0.455 100 N N -0.710 118.072 118.700 0.138 0.000 2.149 100 N HA -0.198 4.544 4.740 0.004 0.000 0.188 100 N C 1.737 177.235 175.510 -0.021 0.000 1.019 100 N CA 1.510 54.607 53.050 0.078 0.000 0.857 100 N CB -0.156 38.423 38.487 0.154 0.000 0.997 100 N HN 0.626 nan 8.380 nan 0.000 0.426 101 H N -0.101 119.034 119.070 0.109 0.000 2.486 101 H HA 0.201 4.759 4.556 0.004 0.000 0.287 101 H C 1.841 177.178 175.328 0.015 0.000 1.010 101 H CA 0.345 56.439 56.048 0.077 0.000 1.324 101 H CB 0.168 30.021 29.762 0.152 0.000 1.446 101 H HN 0.124 nan 8.280 nan 0.000 0.537 102 I N 0.755 121.400 120.570 0.125 0.000 2.286 102 I HA -0.262 3.911 4.170 0.004 0.000 0.248 102 I C 2.277 178.410 176.117 0.028 0.000 1.115 102 I CA 1.766 63.099 61.300 0.056 0.000 1.392 102 I CB -0.316 37.707 38.000 0.038 0.000 1.065 102 I HN 0.443 nan 8.210 nan 0.000 0.418 103 T N -1.517 113.050 114.554 0.021 0.000 2.867 103 T HA -0.155 4.198 4.350 0.004 0.000 0.268 103 T C 1.800 176.491 174.700 -0.015 0.000 1.057 103 T CA 0.850 62.952 62.100 0.003 0.000 1.136 103 T CB -0.270 68.598 68.868 -0.000 0.000 0.874 103 T HN 0.134 nan 8.240 nan 0.000 0.466 104 R N 0.929 121.404 120.500 -0.041 0.000 2.335 104 R HA 0.267 4.610 4.340 0.004 0.000 0.223 104 R C 0.097 176.340 176.300 -0.096 0.000 0.940 104 R CA -0.109 55.940 56.100 -0.085 0.000 1.086 104 R CB -0.131 30.064 30.300 -0.174 0.000 1.073 104 R HN 0.170 nan 8.270 nan 0.000 0.504 105 K N 0.028 120.405 120.400 -0.038 0.000 3.071 105 K HA -0.174 4.148 4.320 0.004 0.000 0.265 105 K C -0.615 175.952 176.600 -0.055 0.000 1.060 105 K CA 0.629 56.906 56.287 -0.016 0.000 0.767 105 K CB -1.797 30.719 32.500 0.027 0.000 1.241 105 K HN 0.159 nan 8.250 nan 0.000 0.486 106 I N 1.553 122.091 120.570 -0.055 0.000 2.312 106 I HA 0.070 4.243 4.170 0.004 0.000 0.291 106 I C 1.471 177.618 176.117 0.049 0.000 1.031 106 I CA -0.374 60.903 61.300 -0.038 0.000 1.293 106 I CB 0.995 39.037 38.000 0.069 0.000 1.403 106 I HN 0.231 nan 8.210 nan 0.000 0.484 107 S N 5.007 120.742 115.700 0.058 0.000 2.645 107 S HA 0.469 4.941 4.470 0.004 0.000 0.266 107 S C 1.320 175.972 174.600 0.086 0.000 1.258 107 S CA -0.060 58.177 58.200 0.062 0.000 0.990 107 S CB 1.552 64.791 63.200 0.064 0.000 0.967 107 S HN 0.679 nan 8.310 nan 0.000 0.556 108 A N 1.486 124.337 122.820 0.051 0.000 1.940 108 A HA 0.107 4.430 4.320 0.004 0.000 0.219 108 A C 2.384 180.035 177.584 0.110 0.000 1.176 108 A CA 1.919 53.987 52.037 0.051 0.000 0.631 108 A CB -1.710 17.295 19.000 0.010 0.000 0.814 108 A HN 1.339 nan 8.150 nan 0.000 0.446 109 A N -0.059 122.816 122.820 0.091 0.000 1.877 109 A HA -0.169 4.153 4.320 0.004 0.000 0.216 109 A C 1.913 179.567 177.584 0.117 0.000 1.186 109 A CA 1.599 53.692 52.037 0.093 0.000 0.620 109 A CB -0.561 18.483 19.000 0.073 0.000 0.822 109 A HN 0.644 nan 8.150 nan 0.000 0.443 110 E N -1.443 118.835 120.200 0.130 0.000 2.110 110 E HA -0.175 4.178 4.350 0.004 0.000 0.193 110 E C 1.751 178.438 176.600 0.144 0.000 0.988 110 E CA 1.209 57.692 56.400 0.139 0.000 0.804 110 E CB -0.284 29.501 29.700 0.142 0.000 0.745 110 E HN 0.682 nan 8.360 nan 0.000 0.458 111 F N 1.345 121.309 119.950 0.023 0.000 2.216 111 F HA -0.038 4.493 4.527 0.006 0.000 0.300 111 F C 2.156 177.963 175.800 0.013 0.000 1.085 111 F CA 1.481 59.482 58.000 0.001 0.000 1.326 111 F CB -0.205 38.764 39.000 -0.052 0.000 1.027 111 F HN -0.048 nan 8.300 nan 0.000 0.497 112 G N -0.137 108.785 108.800 0.203 0.000 2.625 112 G HA2 -0.200 3.762 3.960 0.004 0.000 0.214 112 G HA3 -0.200 3.762 3.960 0.004 0.000 0.214 112 G C 1.588 176.510 174.900 0.036 0.000 1.132 112 G CA 0.258 45.432 45.100 0.124 0.000 0.782 112 G HN 0.327 nan 8.290 nan 0.000 0.538 113 K N -0.402 120.007 120.400 0.015 0.000 2.362 113 K HA 0.027 4.349 4.320 0.004 0.000 0.200 113 K C 1.957 178.529 176.600 -0.047 0.000 1.046 113 K CA 0.219 56.508 56.287 0.005 0.000 0.952 113 K CB -0.027 32.494 32.500 0.036 0.000 0.753 113 K HN 0.321 nan 8.250 nan 0.000 0.466 114 I N 2.037 122.535 120.570 -0.120 0.000 2.830 114 I HA -0.190 3.982 4.170 0.004 0.000 0.263 114 I C 1.300 177.361 176.117 -0.093 0.000 1.230 114 I CA 1.000 62.204 61.300 -0.160 0.000 1.480 114 I CB -0.266 37.551 38.000 -0.305 0.000 1.095 114 I HN 0.128 nan 8.210 nan 0.000 0.455 115 N N 0.821 119.499 118.700 -0.036 0.000 2.166 115 N HA -0.120 4.622 4.740 0.004 0.000 0.186 115 N C 1.894 177.401 175.510 -0.005 0.000 1.019 115 N CA 1.451 54.505 53.050 0.006 0.000 0.856 115 N CB -0.669 37.843 38.487 0.041 0.000 0.993 115 N HN 0.523 nan 8.380 nan 0.000 0.426 116 G N 1.938 110.731 108.800 -0.012 0.000 2.433 116 G HA2 -0.156 3.807 3.960 0.004 0.000 0.216 116 G HA3 -0.156 3.807 3.960 0.004 0.000 0.216 116 G C -0.740 174.140 174.900 -0.034 0.000 1.186 116 G CA 0.519 45.612 45.100 -0.012 0.000 0.779 116 G HN 0.335 nan 8.290 nan 0.000 0.543 117 P HA -0.049 nan 4.420 nan 0.000 0.215 117 P C 1.942 179.181 177.300 -0.103 0.000 1.153 117 P CA 0.729 63.775 63.100 -0.091 0.000 0.853 117 P CB -0.044 31.578 31.700 -0.130 0.000 0.788 118 I N -0.422 120.081 120.570 -0.112 0.000 2.163 118 I HA -0.288 3.884 4.170 0.004 0.000 0.243 118 I C 2.479 178.533 176.117 -0.104 0.000 1.085 118 I CA 1.589 62.796 61.300 -0.154 0.000 1.347 118 I CB -0.475 37.434 38.000 -0.152 0.000 1.044 118 I HN -0.039 nan 8.210 nan 0.000 0.408 119 K N 1.420 121.798 120.400 -0.036 0.000 2.063 119 K HA -0.227 4.096 4.320 0.004 0.000 0.208 119 K C 2.118 178.719 176.600 0.002 0.000 1.048 119 K CA 1.601 57.895 56.287 0.010 0.000 0.928 119 K CB 0.036 32.554 32.500 0.030 0.000 0.713 119 K HN 0.222 nan 8.250 nan 0.000 0.442 120 K N 0.076 120.463 120.400 -0.021 0.000 2.025 120 K HA -0.091 4.231 4.320 0.004 0.000 0.207 120 K C 2.057 178.638 176.600 -0.031 0.000 1.049 120 K CA 1.398 57.672 56.287 -0.021 0.000 0.933 120 K CB -0.078 32.404 32.500 -0.030 0.000 0.714 120 K HN -0.012 nan 8.250 nan 0.000 0.438 121 V N 2.135 122.010 119.914 -0.064 0.000 2.332 121 V HA -0.250 3.872 4.120 0.004 0.000 0.248 121 V C 2.283 178.349 176.094 -0.047 0.000 1.055 121 V CA 1.598 63.851 62.300 -0.078 0.000 1.038 121 V CB -0.434 31.309 31.823 -0.133 0.000 0.651 121 V HN 0.277 nan 8.190 nan 0.000 0.450 122 L N -0.019 121.178 121.223 -0.043 0.000 2.042 122 L HA -0.196 4.147 4.340 0.004 0.000 0.210 122 L C 2.708 179.660 176.870 0.135 0.000 1.076 122 L CA 1.703 56.571 54.840 0.046 0.000 0.749 122 L CB -0.738 41.353 42.059 0.053 0.000 0.893 122 L HN 0.374 nan 8.230 nan 0.000 0.432 123 A N -0.111 122.754 122.820 0.075 0.000 1.933 123 A HA -0.216 4.106 4.320 0.004 0.000 0.218 123 A C 2.465 180.061 177.584 0.019 0.000 1.175 123 A CA 1.821 53.892 52.037 0.056 0.000 0.628 123 A CB -0.708 18.314 19.000 0.037 0.000 0.814 123 A HN 0.544 nan 8.150 nan 0.000 0.444 124 S N -0.874 114.831 115.700 0.007 0.000 2.469 124 S HA -0.074 4.398 4.470 0.004 0.000 0.238 124 S C 1.285 175.874 174.600 -0.019 0.000 0.998 124 S CA 1.307 59.499 58.200 -0.013 0.000 0.957 124 S CB -0.088 63.098 63.200 -0.023 0.000 0.764 124 S HN 0.398 nan 8.310 nan 0.000 0.514 125 K N 1.150 121.557 120.400 0.010 0.000 2.399 125 K HA 0.284 4.607 4.320 0.004 0.000 0.204 125 K C -0.232 176.247 176.600 -0.201 0.000 1.023 125 K CA 0.044 56.319 56.287 -0.020 0.000 1.127 125 K CB -0.464 32.127 32.500 0.152 0.000 0.856 125 K HN 0.565 nan 8.250 nan 0.000 0.514 126 N N 0.043 118.657 118.700 -0.144 0.000 2.776 126 N HA -0.184 4.558 4.740 0.004 0.000 0.250 126 N C -1.103 174.224 175.510 -0.305 0.000 1.112 126 N CA 0.284 53.209 53.050 -0.208 0.000 0.733 126 N CB -1.597 36.739 38.487 -0.251 0.000 1.097 126 N HN 0.069 nan 8.380 nan 0.000 0.558 127 F N 1.066 120.971 119.950 -0.075 0.000 2.385 127 F HA 0.533 5.061 4.527 0.002 0.000 0.360 127 F C 1.612 177.483 175.800 0.118 0.000 1.122 127 F CA -0.308 57.631 58.000 -0.102 0.000 1.090 127 F CB 0.965 39.794 39.000 -0.285 0.000 1.150 127 F HN 0.051 nan 8.300 nan 0.000 0.472 128 G N 2.111 111.157 108.800 0.409 0.000 2.516 128 G HA2 0.018 3.981 3.960 0.004 0.000 0.276 128 G HA3 0.018 3.981 3.960 0.004 0.000 0.276 128 G C 0.740 175.814 174.900 0.291 0.000 1.390 128 G CA -0.404 44.871 45.100 0.291 0.000 1.050 128 G HN 0.549 nan 8.290 nan 0.000 0.519 129 D N -0.588 119.914 120.400 0.169 0.000 2.149 129 D HA -0.165 4.478 4.640 0.004 0.000 0.194 129 D C 2.112 178.473 176.300 0.102 0.000 1.001 129 D CA 1.370 55.443 54.000 0.121 0.000 0.849 129 D CB -0.019 40.825 40.800 0.073 0.000 0.939 129 D HN 0.529 nan 8.370 nan 0.000 0.449 130 K N -0.042 120.390 120.400 0.053 0.000 2.074 130 K HA -0.210 4.112 4.320 0.004 0.000 0.209 130 K C 2.139 178.674 176.600 -0.108 0.000 1.048 130 K CA 1.229 57.465 56.287 -0.085 0.000 0.926 130 K CB -0.205 32.163 32.500 -0.219 0.000 0.713 130 K HN 0.143 nan 8.250 nan 0.000 0.444 131 Y N 0.125 120.519 120.300 0.157 0.000 2.263 131 Y HA -0.036 4.515 4.550 0.002 0.000 0.292 131 Y C 2.382 178.437 175.900 0.260 0.000 1.130 131 Y CA 1.045 59.268 58.100 0.206 0.000 1.179 131 Y CB -0.399 38.214 38.460 0.254 0.000 0.998 131 Y HN 0.204 nan 8.280 nan 0.000 0.532 132 A N 0.345 123.363 122.820 0.330 0.000 1.930 132 A HA -0.216 4.107 4.320 0.004 0.000 0.217 132 A C 1.924 179.632 177.584 0.206 0.000 1.175 132 A CA 1.928 54.117 52.037 0.254 0.000 0.627 132 A CB -0.916 18.183 19.000 0.165 0.000 0.815 132 A HN 0.603 nan 8.150 nan 0.000 0.443 133 N N 0.034 118.812 118.700 0.129 0.000 2.188 133 N HA -0.043 4.699 4.740 0.004 0.000 0.184 133 N C 1.946 177.485 175.510 0.048 0.000 1.018 133 N CA 0.855 53.947 53.050 0.070 0.000 0.858 133 N CB -0.219 38.282 38.487 0.024 0.000 0.989 133 N HN 0.500 nan 8.380 nan 0.000 0.426 134 A N 0.499 123.341 122.820 0.036 0.000 1.902 134 A HA -0.135 4.187 4.320 0.004 0.000 0.217 134 A C 1.618 179.135 177.584 -0.111 0.000 1.181 134 A CA 1.058 53.053 52.037 -0.070 0.000 0.623 134 A CB -0.914 18.020 19.000 -0.110 0.000 0.818 134 A HN 0.427 nan 8.150 nan 0.000 0.443 135 W N -0.423 120.887 121.300 0.017 0.000 2.436 135 W HA 0.109 4.772 4.660 0.005 0.000 0.284 135 W C 2.668 179.192 176.519 0.007 0.000 1.225 135 W CA 1.059 58.411 57.345 0.012 0.000 1.271 135 W CB -0.066 29.410 29.460 0.026 0.000 1.114 135 W HN 0.383 nan 8.180 nan 0.000 0.559 136 A N 0.423 123.363 122.820 0.201 0.000 1.972 136 A HA -0.205 4.117 4.320 0.004 0.000 0.219 136 A C 1.881 179.501 177.584 0.060 0.000 1.169 136 A CA 1.645 53.758 52.037 0.125 0.000 0.635 136 A CB -0.512 18.542 19.000 0.090 0.000 0.810 136 A HN 0.296 nan 8.150 nan 0.000 0.446 137 K N -1.012 119.392 120.400 0.006 0.000 2.097 137 K HA -0.050 4.272 4.320 0.004 0.000 0.205 137 K C 1.844 178.394 176.600 -0.083 0.000 1.050 137 K CA 1.215 57.472 56.287 -0.050 0.000 0.938 137 K CB -0.275 32.173 32.500 -0.087 0.000 0.718 137 K HN 0.394 nan 8.250 nan 0.000 0.442 138 L N 0.857 122.016 121.223 -0.108 0.000 2.109 138 L HA -0.098 4.244 4.340 0.004 0.000 0.207 138 L C 1.895 178.728 176.870 -0.062 0.000 1.086 138 L CA 1.316 56.063 54.840 -0.155 0.000 0.760 138 L CB -0.099 41.804 42.059 -0.261 0.000 0.910 138 L HN -0.127 nan 8.230 nan 0.000 0.437 139 V N 0.021 119.979 119.914 0.074 0.000 2.427 139 V HA -0.234 3.889 4.120 0.004 0.000 0.248 139 V C 2.761 178.897 176.094 0.069 0.000 1.051 139 V CA 1.424 63.825 62.300 0.169 0.000 1.048 139 V CB -1.265 30.700 31.823 0.236 0.000 0.666 139 V HN 0.577 nan 8.190 nan 0.000 0.456 140 A N -0.222 122.607 122.820 0.016 0.000 2.019 140 A HA -0.132 4.191 4.320 0.004 0.000 0.219 140 A C 2.360 179.893 177.584 -0.084 0.000 1.164 140 A CA 1.778 53.801 52.037 -0.022 0.000 0.644 140 A CB -0.526 18.460 19.000 -0.023 0.000 0.805 140 A HN 0.360 nan 8.150 nan 0.000 0.449 141 V N -0.396 119.442 119.914 -0.126 0.000 2.343 141 V HA -0.219 3.904 4.120 0.004 0.000 0.247 141 V C 2.540 178.509 176.094 -0.208 0.000 1.051 141 V CA 2.004 64.200 62.300 -0.175 0.000 1.036 141 V CB -0.692 30.988 31.823 -0.238 0.000 0.654 141 V HN 0.398 nan 8.190 nan 0.000 0.451 142 V N -0.509 119.252 119.914 -0.256 0.000 2.427 142 V HA -0.279 3.843 4.120 0.004 0.000 0.248 142 V C 2.403 178.271 176.094 -0.376 0.000 1.051 142 V CA 1.779 63.858 62.300 -0.368 0.000 1.048 142 V CB -0.789 30.708 31.823 -0.543 0.000 0.666 142 V HN 0.558 nan 8.190 nan 0.000 0.456 143 Q N 0.181 119.819 119.800 -0.269 0.000 2.181 143 Q HA -0.162 4.180 4.340 0.004 0.000 0.205 143 Q C 2.347 178.271 176.000 -0.127 0.000 0.980 143 Q CA 1.668 57.364 55.803 -0.178 0.000 0.862 143 Q CB -0.419 28.289 28.738 -0.050 0.000 0.905 143 Q HN 0.676 nan 8.270 nan 0.000 0.429 144 A N 0.564 123.316 122.820 -0.114 0.000 2.125 144 A HA -0.003 4.319 4.320 0.004 0.000 0.219 144 A C 2.004 179.540 177.584 -0.081 0.000 1.156 144 A CA 1.369 53.358 52.037 -0.081 0.000 0.671 144 A CB -0.279 18.677 19.000 -0.073 0.000 0.794 144 A HN 0.362 nan 8.150 nan 0.000 0.459 145 A N -1.218 121.533 122.820 -0.115 0.000 2.267 145 A HA 0.554 4.877 4.320 0.004 0.000 0.213 145 A C 0.842 178.371 177.584 -0.092 0.000 1.192 145 A CA -0.128 51.852 52.037 -0.095 0.000 0.851 145 A CB -0.054 18.884 19.000 -0.103 0.000 0.881 145 A HN 0.396 nan 8.150 nan 0.000 0.494 146 L N 0.000 121.154 121.223 -0.115 0.000 2.949 146 L HA 0.000 4.342 4.340 0.004 0.000 0.249 146 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 146 L CB 0.000 41.979 42.059 -0.133 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502