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 1m45_1_A DATA FIRST_RESID 4 DATA SEQUENCE TRANKDIFTL FDKKGQGAIA KDSLGDYLRA IGYNPTNQLV QDIINAXXSL DATA SEQUENCE XXASSLTLDQ ITGLIEVNEK ELDATTKAKT EDFVKAFQVF DKESTGKVSV DATA SEQUENCE GDLRYMLTGL GEKLTDAEVD ELLKGVEVDS NGEIDYKKFI EDVLRQ 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.744 174.700 0.074 0.000 1.109 4 T CA 0.000 62.167 62.100 0.111 0.000 1.349 4 T CB 0.000 68.945 68.868 0.129 0.000 0.612 5 R N 2.451 122.994 120.500 0.073 0.000 2.449 5 R HA 0.650 5.002 4.340 0.019 0.000 0.296 5 R C 0.249 176.535 176.300 -0.024 0.000 1.047 5 R CA 0.076 56.120 56.100 -0.093 0.000 1.018 5 R CB 0.336 30.387 30.300 -0.414 0.000 0.962 5 R HN 0.512 nan 8.270 nan 0.000 0.428 6 A N 2.544 125.346 122.820 -0.031 0.000 2.386 6 A HA 0.017 4.349 4.320 0.019 0.000 0.248 6 A C 1.381 178.976 177.584 0.019 0.000 1.082 6 A CA -0.311 51.730 52.037 0.007 0.000 0.789 6 A CB 0.233 19.234 19.000 0.002 0.000 1.025 6 A HN 0.917 nan 8.150 nan 0.000 0.490 7 N N 0.591 119.336 118.700 0.076 0.000 2.120 7 N HA -0.155 4.597 4.740 0.019 0.000 0.188 7 N C -0.133 175.441 175.510 0.106 0.000 1.024 7 N CA 1.378 54.515 53.050 0.145 0.000 0.852 7 N CB -0.256 38.349 38.487 0.197 0.000 1.003 7 N HN 0.684 nan 8.380 nan 0.000 0.424 8 K N 0.746 121.189 120.400 0.071 0.000 3.077 8 K HA -0.222 4.109 4.320 0.019 0.000 0.264 8 K C -0.339 176.313 176.600 0.087 0.000 1.008 8 K CA 0.748 57.068 56.287 0.056 0.000 0.740 8 K CB -1.392 31.123 32.500 0.025 0.000 1.273 8 K HN 0.425 nan 8.250 nan 0.000 0.477 9 D N -1.211 119.261 120.400 0.120 0.000 3.012 9 D HA -0.222 4.430 4.640 0.019 0.000 0.222 9 D C 0.571 176.991 176.300 0.201 0.000 1.167 9 D CA 1.455 55.544 54.000 0.147 0.000 0.854 9 D CB -0.849 40.010 40.800 0.099 0.000 1.107 9 D HN 0.597 nan 8.370 nan 0.000 0.421 10 I N -0.726 119.998 120.570 0.258 0.000 2.500 10 I HA -0.112 4.069 4.170 0.019 0.000 0.252 10 I C 2.131 178.560 176.117 0.519 0.000 1.142 10 I CA 0.400 61.898 61.300 0.330 0.000 1.451 10 I CB -0.278 37.882 38.000 0.266 0.000 1.093 10 I HN 0.098 nan 8.210 nan 0.000 0.430 11 F N 2.180 122.373 119.950 0.405 0.000 2.154 11 F HA -0.344 4.194 4.527 0.019 0.000 0.301 11 F C 2.725 178.669 175.800 0.240 0.000 1.087 11 F CA 2.263 60.444 58.000 0.301 0.000 1.274 11 F CB -0.369 38.685 39.000 0.092 0.000 1.009 11 F HN 0.158 nan 8.300 nan 0.000 0.485 12 T N -1.451 113.300 114.554 0.327 0.000 2.915 12 T HA -0.176 4.185 4.350 0.019 0.000 0.269 12 T C 2.001 176.746 174.700 0.074 0.000 1.071 12 T CA 1.482 63.689 62.100 0.178 0.000 1.132 12 T CB -0.860 68.102 68.868 0.156 0.000 0.878 12 T HN 0.394 nan 8.240 nan 0.000 0.479 13 L N -1.114 120.163 121.223 0.090 0.000 2.291 13 L HA 0.185 4.537 4.340 0.019 0.000 0.214 13 L C 2.010 178.759 176.870 -0.201 0.000 1.120 13 L CA 0.920 55.728 54.840 -0.054 0.000 0.799 13 L CB -0.462 41.547 42.059 -0.084 0.000 0.925 13 L HN 0.194 nan 8.230 nan 0.000 0.446 14 F N -0.835 119.046 119.950 -0.115 0.000 2.743 14 F HA 0.008 4.549 4.527 0.022 0.000 0.297 14 F C 0.903 176.547 175.800 -0.261 0.000 1.131 14 F CA 0.281 58.169 58.000 -0.186 0.000 1.426 14 F CB 0.175 39.031 39.000 -0.240 0.000 1.116 14 F HN -0.025 nan 8.300 nan 0.000 0.583 15 D N 0.062 120.387 120.400 -0.125 0.000 2.502 15 D HA 0.148 4.800 4.640 0.019 0.000 0.301 15 D C 0.383 176.663 176.300 -0.033 0.000 1.202 15 D CA -0.028 53.904 54.000 -0.113 0.000 0.878 15 D CB 0.074 40.773 40.800 -0.170 0.000 1.062 15 D HN 0.039 nan 8.370 nan 0.000 0.499 16 K N 0.533 120.910 120.400 -0.038 0.000 2.505 16 K HA 0.105 4.437 4.320 0.019 0.000 0.192 16 K C 0.705 177.301 176.600 -0.007 0.000 1.025 16 K CA 0.393 56.667 56.287 -0.021 0.000 1.086 16 K CB 0.566 33.043 32.500 -0.038 0.000 0.840 16 K HN 0.103 nan 8.250 nan 0.000 0.514 17 K N 0.032 120.430 120.400 -0.003 0.000 2.537 17 K HA 0.104 4.436 4.320 0.019 0.000 0.206 17 K C 0.257 176.867 176.600 0.017 0.000 1.041 17 K CA -0.067 56.222 56.287 0.004 0.000 1.090 17 K CB 1.214 33.714 32.500 -0.001 0.000 0.833 17 K HN 0.186 nan 8.250 nan 0.000 0.493 18 G N 2.190 111.007 108.800 0.029 0.000 2.395 18 G HA2 -0.287 3.685 3.960 0.019 0.000 0.300 18 G HA3 -0.287 3.685 3.960 0.019 0.000 0.300 18 G C 0.625 175.554 174.900 0.048 0.000 0.998 18 G CA 0.317 45.444 45.100 0.044 0.000 1.046 18 G HN 0.297 nan 8.290 nan 0.000 0.513 19 Q N -0.729 119.105 119.800 0.056 0.000 2.398 19 Q HA 0.202 4.553 4.340 0.019 0.000 0.204 19 Q C 2.207 178.257 176.000 0.084 0.000 0.932 19 Q CA 1.158 56.994 55.803 0.056 0.000 0.916 19 Q CB 0.202 28.965 28.738 0.042 0.000 1.024 19 Q HN 1.658 nan 8.270 nan 0.000 0.504 20 G N 0.832 109.714 108.800 0.137 0.000 2.153 20 G HA2 -0.214 3.757 3.960 0.019 0.000 0.252 20 G HA3 -0.214 3.757 3.960 0.019 0.000 0.252 20 G C 0.165 175.211 174.900 0.243 0.000 0.994 20 G CA 0.527 45.729 45.100 0.169 0.000 0.698 20 G HN 0.670 nan 8.290 nan 0.000 0.521 21 A N -1.006 121.980 122.820 0.277 0.000 2.612 21 A HA 0.889 5.221 4.320 0.019 0.000 0.293 21 A C -0.399 177.235 177.584 0.084 0.000 1.075 21 A CA -0.270 51.933 52.037 0.277 0.000 0.680 21 A CB 1.218 20.291 19.000 0.122 0.000 1.279 21 A HN 1.730 nan 8.150 nan 0.000 0.411 22 I N -1.463 119.103 120.570 -0.006 0.000 2.957 22 I HA 0.876 5.058 4.170 0.019 0.000 0.310 22 I C 0.404 176.490 176.117 -0.051 0.000 1.063 22 I CA -1.205 60.008 61.300 -0.147 0.000 1.033 22 I CB 2.013 39.780 38.000 -0.388 0.000 1.230 22 I HN 0.959 nan 8.210 nan 0.000 0.447 23 A N 3.121 125.924 122.820 -0.029 0.000 2.540 23 A HA 0.083 4.414 4.320 0.019 0.000 0.239 23 A C 1.200 178.781 177.584 -0.006 0.000 1.061 23 A CA 0.044 52.079 52.037 -0.003 0.000 0.758 23 A CB 0.133 19.143 19.000 0.016 0.000 0.991 23 A HN 0.966 nan 8.150 nan 0.000 0.502 24 K N 0.980 121.380 120.400 0.000 0.000 2.103 24 K HA -0.212 4.120 4.320 0.019 0.000 0.207 24 K C 1.054 177.657 176.600 0.006 0.000 1.048 24 K CA 2.091 58.378 56.287 -0.000 0.000 0.930 24 K CB -0.121 32.381 32.500 0.003 0.000 0.716 24 K HN 0.945 nan 8.250 nan 0.000 0.444 25 D N -1.091 119.318 120.400 0.015 0.000 2.378 25 D HA -0.063 4.588 4.640 0.019 0.000 0.227 25 D C 0.937 177.262 176.300 0.041 0.000 1.012 25 D CA 0.557 54.572 54.000 0.024 0.000 0.905 25 D CB 0.262 41.076 40.800 0.024 0.000 0.895 25 D HN -0.089 nan 8.370 nan 0.000 0.532 26 S N -0.587 115.138 115.700 0.042 0.000 2.556 26 S HA 0.146 4.627 4.470 0.019 0.000 0.216 26 S C 1.294 175.897 174.600 0.005 0.000 0.970 26 S CA -0.477 57.770 58.200 0.078 0.000 0.912 26 S CB 0.007 63.295 63.200 0.148 0.000 0.790 26 S HN 0.211 nan 8.310 nan 0.000 0.504 27 L N 2.543 123.765 121.223 -0.002 0.000 2.046 27 L HA 0.042 4.393 4.340 0.019 0.000 0.208 27 L C 2.151 179.042 176.870 0.036 0.000 1.077 27 L CA 2.005 56.848 54.840 0.004 0.000 0.747 27 L CB -1.219 40.847 42.059 0.011 0.000 0.896 27 L HN 0.307 nan 8.230 nan 0.000 0.432 28 G N -1.063 107.758 108.800 0.035 0.000 2.446 28 G HA2 -0.292 3.680 3.960 0.019 0.000 0.217 28 G HA3 -0.292 3.680 3.960 0.019 0.000 0.217 28 G C 1.275 176.204 174.900 0.048 0.000 1.168 28 G CA 0.917 46.042 45.100 0.042 0.000 0.771 28 G HN 0.428 nan 8.290 nan 0.000 0.551 29 D N -0.892 119.552 120.400 0.073 0.000 2.178 29 D HA -0.084 4.568 4.640 0.019 0.000 0.202 29 D C 1.889 178.196 176.300 0.012 0.000 0.974 29 D CA 0.537 54.618 54.000 0.134 0.000 0.841 29 D CB -0.277 40.710 40.800 0.311 0.000 0.953 29 D HN 0.399 nan 8.370 nan 0.000 0.478 30 Y N 1.356 121.394 120.300 -0.437 0.000 2.145 30 Y HA -0.145 4.415 4.550 0.017 0.000 0.286 30 Y C 2.108 177.893 175.900 -0.191 0.000 1.145 30 Y CA 1.315 58.993 58.100 -0.704 0.000 1.148 30 Y CB -0.385 37.615 38.460 -0.766 0.000 0.981 30 Y HN -0.094 nan 8.280 nan 0.000 0.507 31 L N -0.222 120.952 121.223 -0.083 0.000 2.083 31 L HA -0.238 4.114 4.340 0.019 0.000 0.209 31 L C 2.584 179.466 176.870 0.020 0.000 1.083 31 L CA 1.547 56.404 54.840 0.028 0.000 0.752 31 L CB -0.483 41.649 42.059 0.122 0.000 0.899 31 L HN 0.170 nan 8.230 nan 0.000 0.433 32 R N -0.186 120.313 120.500 -0.001 0.000 2.075 32 R HA -0.112 4.240 4.340 0.019 0.000 0.232 32 R C 2.462 178.730 176.300 -0.052 0.000 1.126 32 R CA 1.285 57.390 56.100 0.008 0.000 0.963 32 R CB -0.502 29.822 30.300 0.040 0.000 0.858 32 R HN 0.336 nan 8.270 nan 0.000 0.435 33 A N 1.830 124.606 122.820 -0.074 0.000 1.933 33 A HA -0.139 4.192 4.320 0.019 0.000 0.218 33 A C 2.140 179.627 177.584 -0.161 0.000 1.175 33 A CA 1.494 53.500 52.037 -0.051 0.000 0.628 33 A CB -0.666 18.395 19.000 0.102 0.000 0.814 33 A HN 0.502 nan 8.150 nan 0.000 0.444 34 I N -4.980 115.400 120.570 -0.317 0.000 3.564 34 I HA 0.410 4.591 4.170 0.019 0.000 0.294 34 I C 1.193 177.101 176.117 -0.349 0.000 1.289 34 I CA 0.942 62.050 61.300 -0.321 0.000 1.325 34 I CB 0.062 37.823 38.000 -0.398 0.000 1.039 34 I HN 0.331 nan 8.210 nan 0.000 0.474 35 G N -0.036 108.575 108.800 -0.315 0.000 2.318 35 G HA2 -0.158 3.814 3.960 0.019 0.000 0.172 35 G HA3 -0.158 3.814 3.960 0.019 0.000 0.172 35 G C -0.093 174.606 174.900 -0.335 0.000 1.002 35 G CA -0.485 44.411 45.100 -0.340 0.000 0.697 35 G HN 0.435 nan 8.290 nan 0.000 0.483 36 Y N 0.709 120.977 120.300 -0.053 0.000 2.392 36 Y HA 0.608 5.158 4.550 0.001 0.000 0.323 36 Y C 0.904 176.792 175.900 -0.021 0.000 1.291 36 Y CA -0.697 57.384 58.100 -0.031 0.000 1.345 36 Y CB 0.867 39.309 38.460 -0.029 0.000 1.320 36 Y HN -0.005 nan 8.280 nan 0.000 0.518 37 N N 2.023 120.832 118.700 0.181 0.000 2.679 37 N HA 0.177 4.929 4.740 0.019 0.000 0.302 37 N C -3.037 172.519 175.510 0.077 0.000 1.941 37 N CA -0.967 52.141 53.050 0.096 0.000 0.875 37 N CB 0.851 39.382 38.487 0.072 0.000 1.278 37 N HN 0.387 nan 8.380 nan 0.000 0.490 38 P HA 0.072 nan 4.420 nan 0.000 0.274 38 P C 0.373 177.690 177.300 0.028 0.000 1.231 38 P CA 0.084 63.204 63.100 0.033 0.000 0.790 38 P CB 0.782 32.490 31.700 0.013 0.000 0.951 39 T N -0.599 113.967 114.554 0.020 0.000 2.868 39 T HA 0.115 4.477 4.350 0.019 0.000 0.292 39 T C 1.350 176.058 174.700 0.013 0.000 1.028 39 T CA -0.528 61.582 62.100 0.017 0.000 1.059 39 T CB 0.013 68.890 68.868 0.015 0.000 0.991 39 T HN 0.225 nan 8.240 nan 0.000 0.531 40 N N 0.629 119.337 118.700 0.013 0.000 2.149 40 N HA -0.151 4.601 4.740 0.019 0.000 0.188 40 N C 1.807 177.321 175.510 0.007 0.000 1.019 40 N CA 1.287 54.344 53.050 0.011 0.000 0.857 40 N CB -0.680 37.813 38.487 0.011 0.000 0.997 40 N HN 0.751 nan 8.380 nan 0.000 0.426 41 Q N 0.815 120.618 119.800 0.005 0.000 2.096 41 Q HA -0.071 4.280 4.340 0.019 0.000 0.204 41 Q C 1.942 177.941 176.000 -0.002 0.000 0.982 41 Q CA 1.030 56.834 55.803 0.002 0.000 0.850 41 Q CB -0.577 28.162 28.738 0.002 0.000 0.901 41 Q HN 0.348 nan 8.270 nan 0.000 0.422 42 L N -0.599 120.622 121.223 -0.004 0.000 2.046 42 L HA -0.115 4.237 4.340 0.019 0.000 0.208 42 L C 2.057 178.917 176.870 -0.016 0.000 1.077 42 L CA 1.550 56.382 54.840 -0.013 0.000 0.747 42 L CB -0.738 41.309 42.059 -0.019 0.000 0.896 42 L HN 0.170 nan 8.230 nan 0.000 0.432 43 V N -0.297 119.612 119.914 -0.009 0.000 2.287 43 V HA -0.308 3.823 4.120 0.019 0.000 0.248 43 V C 2.699 178.790 176.094 -0.005 0.000 1.053 43 V CA 1.886 64.183 62.300 -0.005 0.000 1.027 43 V CB -0.841 30.986 31.823 0.006 0.000 0.646 43 V HN 0.523 nan 8.190 nan 0.000 0.447 44 Q N -0.180 119.619 119.800 -0.002 0.000 2.124 44 Q HA -0.203 4.148 4.340 0.019 0.000 0.202 44 Q C 2.046 178.043 176.000 -0.005 0.000 0.977 44 Q CA 1.633 57.435 55.803 -0.002 0.000 0.850 44 Q CB -0.621 28.117 28.738 -0.000 0.000 0.901 44 Q HN 0.667 nan 8.270 nan 0.000 0.429 45 D N 0.411 120.806 120.400 -0.008 0.000 2.144 45 D HA -0.083 4.569 4.640 0.019 0.000 0.199 45 D C 2.084 178.376 176.300 -0.014 0.000 0.984 45 D CA 0.647 54.641 54.000 -0.011 0.000 0.834 45 D CB -0.160 40.632 40.800 -0.013 0.000 0.955 45 D HN 0.256 nan 8.370 nan 0.000 0.465 46 I N 0.774 121.334 120.570 -0.018 0.000 2.179 46 I HA -0.227 3.954 4.170 0.019 0.000 0.242 46 I C 2.282 178.391 176.117 -0.014 0.000 1.088 46 I CA 0.647 61.934 61.300 -0.021 0.000 1.357 46 I CB -0.014 37.968 38.000 -0.029 0.000 1.051 46 I HN -0.030 nan 8.210 nan 0.000 0.409 47 I N 0.818 121.382 120.570 -0.009 0.000 2.233 47 I HA -0.221 3.960 4.170 0.019 0.000 0.243 47 I C 2.008 178.122 176.117 -0.005 0.000 1.093 47 I CA 1.461 62.758 61.300 -0.006 0.000 1.380 47 I CB -1.373 36.625 38.000 -0.002 0.000 1.067 47 I HN 0.315 nan 8.210 nan 0.000 0.413 48 N N 1.354 120.051 118.700 -0.005 0.000 2.519 48 N HA -0.041 4.710 4.740 0.019 0.000 0.186 48 N C 0.875 176.382 175.510 -0.006 0.000 1.062 48 N CA 0.496 53.543 53.050 -0.005 0.000 0.910 48 N CB -0.066 38.419 38.487 -0.004 0.000 0.958 48 N HN 0.298 nan 8.380 nan 0.000 0.445 57 S N 0.404 116.108 115.700 0.006 0.000 2.593 57 S HA 0.295 4.777 4.470 0.019 0.000 0.217 57 S C 0.723 175.327 174.600 0.007 0.000 0.966 57 S CA 0.787 58.991 58.200 0.006 0.000 0.914 57 S CB -0.469 62.734 63.200 0.006 0.000 0.776 57 S HN 1.521 nan 8.310 nan 0.000 0.523 58 S N 0.447 116.153 115.700 0.010 0.000 2.618 58 S HA 0.790 5.272 4.470 0.019 0.000 0.277 58 S C -1.185 173.426 174.600 0.019 0.000 1.138 58 S CA -1.009 57.199 58.200 0.013 0.000 0.844 58 S CB 1.373 64.585 63.200 0.020 0.000 1.127 58 S HN 0.142 nan 8.310 nan 0.000 0.474 59 L N 1.770 123.011 121.223 0.029 0.000 2.386 59 L HA 0.618 4.969 4.340 0.019 0.000 0.271 59 L C 0.421 177.346 176.870 0.091 0.000 0.993 59 L CA -0.817 54.044 54.840 0.035 0.000 0.819 59 L CB 2.538 44.605 42.059 0.012 0.000 1.294 59 L HN 1.023 nan 8.230 nan 0.000 0.414 60 T N -1.262 113.318 114.554 0.043 0.000 2.849 60 T HA 0.190 4.552 4.350 0.019 0.000 0.284 60 T C 0.901 175.519 174.700 -0.136 0.000 1.004 60 T CA -0.619 61.483 62.100 0.003 0.000 1.021 60 T CB 1.239 70.076 68.868 -0.051 0.000 1.013 60 T HN 0.463 nan 8.240 nan 0.000 0.527 61 L N 0.612 121.535 121.223 -0.500 0.000 2.046 61 L HA -0.004 4.348 4.340 0.019 0.000 0.208 61 L C 1.999 178.691 176.870 -0.297 0.000 1.077 61 L CA 1.891 56.317 54.840 -0.690 0.000 0.747 61 L CB -1.148 40.265 42.059 -1.077 0.000 0.896 61 L HN 0.718 nan 8.230 nan 0.000 0.432 62 D N -0.860 119.410 120.400 -0.217 0.000 2.178 62 D HA -0.195 4.456 4.640 0.019 0.000 0.201 62 D C 2.164 178.418 176.300 -0.077 0.000 0.980 62 D CA 1.124 55.052 54.000 -0.120 0.000 0.842 62 D CB 0.013 40.758 40.800 -0.093 0.000 0.948 62 D HN 0.552 nan 8.370 nan 0.000 0.472 63 Q N -0.076 119.681 119.800 -0.071 0.000 2.119 63 Q HA -0.024 4.328 4.340 0.019 0.000 0.201 63 Q C 2.444 178.425 176.000 -0.031 0.000 0.972 63 Q CA 0.603 56.382 55.803 -0.040 0.000 0.847 63 Q CB 0.147 28.869 28.738 -0.027 0.000 0.903 63 Q HN 0.341 nan 8.270 nan 0.000 0.433 64 I N 0.199 120.743 120.570 -0.044 0.000 2.252 64 I HA -0.238 3.943 4.170 0.019 0.000 0.245 64 I C 2.092 178.222 176.117 0.022 0.000 1.102 64 I CA 1.089 62.381 61.300 -0.013 0.000 1.385 64 I CB -0.325 37.643 38.000 -0.053 0.000 1.064 64 I HN 0.191 nan 8.210 nan 0.000 0.414 65 T N 0.553 115.108 114.554 0.001 0.000 2.746 65 T HA -0.128 4.234 4.350 0.019 0.000 0.267 65 T C 1.942 176.650 174.700 0.014 0.000 1.039 65 T CA 1.486 63.600 62.100 0.024 0.000 1.142 65 T CB -0.724 68.141 68.868 -0.004 0.000 0.866 65 T HN 0.580 nan 8.240 nan 0.000 0.444 66 G N 1.501 110.298 108.800 -0.005 0.000 2.446 66 G HA2 -0.156 3.815 3.960 0.019 0.000 0.217 66 G HA3 -0.156 3.815 3.960 0.019 0.000 0.217 66 G C 1.487 176.385 174.900 -0.004 0.000 1.168 66 G CA 0.578 45.674 45.100 -0.007 0.000 0.771 66 G HN 0.451 nan 8.290 nan 0.000 0.551 67 L N 0.004 121.225 121.223 -0.003 0.000 2.046 67 L HA -0.033 4.318 4.340 0.019 0.000 0.208 67 L C 2.850 179.710 176.870 -0.017 0.000 1.077 67 L CA 0.721 55.556 54.840 -0.009 0.000 0.747 67 L CB -0.359 41.697 42.059 -0.005 0.000 0.896 67 L HN 0.206 nan 8.230 nan 0.000 0.432 68 I N -0.387 120.185 120.570 0.003 0.000 2.252 68 I HA -0.244 3.937 4.170 0.019 0.000 0.245 68 I C 2.431 178.541 176.117 -0.012 0.000 1.102 68 I CA 1.252 62.546 61.300 -0.011 0.000 1.385 68 I CB -0.284 37.760 38.000 0.074 0.000 1.064 68 I HN 0.263 nan 8.210 nan 0.000 0.414 69 E N 0.388 120.593 120.200 0.008 0.000 2.077 69 E HA -0.171 4.191 4.350 0.019 0.000 0.193 69 E C 2.306 178.902 176.600 -0.008 0.000 0.989 69 E CA 1.274 57.678 56.400 0.007 0.000 0.800 69 E CB -0.107 29.599 29.700 0.009 0.000 0.746 69 E HN 0.296 nan 8.360 nan 0.000 0.452 70 V N 1.997 121.903 119.914 -0.014 0.000 2.490 70 V HA -0.176 3.955 4.120 0.019 0.000 0.250 70 V C 1.254 177.330 176.094 -0.030 0.000 1.061 70 V CA 1.313 63.602 62.300 -0.019 0.000 1.064 70 V CB -0.279 31.533 31.823 -0.018 0.000 0.670 70 V HN 0.281 nan 8.190 nan 0.000 0.461 71 N N -0.511 118.160 118.700 -0.049 0.000 2.328 71 N HA 0.076 4.827 4.740 0.019 0.000 0.247 71 N C 1.394 176.843 175.510 -0.102 0.000 1.165 71 N CA -0.021 52.984 53.050 -0.074 0.000 0.873 71 N CB 0.777 39.208 38.487 -0.094 0.000 1.125 71 N HN 0.570 nan 8.380 nan 0.000 0.513 72 E N 1.478 121.640 120.200 -0.063 0.000 2.049 72 E HA -0.229 4.133 4.350 0.019 0.000 0.198 72 E C 0.938 177.515 176.600 -0.037 0.000 1.007 72 E CA 1.628 58.003 56.400 -0.042 0.000 0.809 72 E CB 0.375 30.078 29.700 0.004 0.000 0.749 72 E HN 0.035 nan 8.360 nan 0.000 0.450 73 K N 0.625 121.010 120.400 -0.026 0.000 2.057 73 K HA -0.133 4.199 4.320 0.019 0.000 0.206 73 K C 2.004 178.588 176.600 -0.026 0.000 1.050 73 K CA 1.586 57.865 56.287 -0.013 0.000 0.935 73 K CB -0.123 32.372 32.500 -0.008 0.000 0.715 73 K HN 0.121 nan 8.250 nan 0.000 0.439 74 E N 0.227 120.397 120.200 -0.051 0.000 2.150 74 E HA -0.057 4.305 4.350 0.019 0.000 0.193 74 E C 1.796 178.343 176.600 -0.088 0.000 0.985 74 E CA 0.766 57.132 56.400 -0.056 0.000 0.814 74 E CB -0.096 29.568 29.700 -0.059 0.000 0.752 74 E HN 0.145 nan 8.360 nan 0.000 0.466 75 L N 0.603 121.718 121.223 -0.179 0.000 2.095 75 L HA -0.123 4.228 4.340 0.019 0.000 0.204 75 L C 1.559 178.378 176.870 -0.086 0.000 1.080 75 L CA 0.955 55.583 54.840 -0.353 0.000 0.759 75 L CB -0.212 41.262 42.059 -0.975 0.000 0.914 75 L HN 0.047 nan 8.230 nan 0.000 0.439 76 D N 0.586 121.002 120.400 0.027 0.000 2.149 76 D HA -0.178 4.474 4.640 0.019 0.000 0.198 76 D C 2.200 178.562 176.300 0.102 0.000 0.990 76 D CA 1.390 55.485 54.000 0.158 0.000 0.839 76 D CB -0.118 40.748 40.800 0.110 0.000 0.948 76 D HN 0.289 nan 8.370 nan 0.000 0.460 77 A N 0.319 123.169 122.820 0.050 0.000 2.070 77 A HA -0.135 4.197 4.320 0.019 0.000 0.220 77 A C 2.139 179.756 177.584 0.055 0.000 1.159 77 A CA 1.982 54.044 52.037 0.040 0.000 0.656 77 A CB -0.873 18.138 19.000 0.018 0.000 0.800 77 A HN 0.380 nan 8.150 nan 0.000 0.453 78 T N -3.358 111.241 114.554 0.075 0.000 3.148 78 T HA 0.025 4.387 4.350 0.019 0.000 0.253 78 T C 1.128 175.894 174.700 0.111 0.000 1.134 78 T CA 1.372 63.526 62.100 0.090 0.000 1.051 78 T CB -0.601 68.321 68.868 0.090 0.000 0.959 78 T HN 0.541 nan 8.240 nan 0.000 0.525 79 T N -1.753 112.869 114.554 0.113 0.000 3.174 79 T HA 0.382 4.744 4.350 0.019 0.000 0.269 79 T C 0.927 175.665 174.700 0.063 0.000 1.017 79 T CA -0.652 61.500 62.100 0.087 0.000 0.899 79 T CB -0.101 68.814 68.868 0.078 0.000 1.077 79 T HN 0.333 nan 8.240 nan 0.000 0.552 80 K N 1.309 121.746 120.400 0.063 0.000 2.397 80 K HA 0.548 4.879 4.320 0.019 0.000 0.202 80 K C 0.774 177.398 176.600 0.040 0.000 1.022 80 K CA -0.352 55.961 56.287 0.043 0.000 1.141 80 K CB 0.625 33.145 32.500 0.033 0.000 0.857 80 K HN 0.460 nan 8.250 nan 0.000 0.514 81 A N 1.871 124.734 122.820 0.072 0.000 2.445 81 A HA 0.166 4.498 4.320 0.019 0.000 0.242 81 A C -0.159 177.457 177.584 0.054 0.000 1.075 81 A CA 0.269 52.353 52.037 0.078 0.000 0.777 81 A CB 0.317 19.471 19.000 0.255 0.000 1.013 81 A HN 0.158 nan 8.150 nan 0.000 0.493 82 K N 0.612 120.990 120.400 -0.036 0.000 2.340 82 K HA 0.406 4.738 4.320 0.019 0.000 0.244 82 K C 0.702 177.286 176.600 -0.026 0.000 0.973 82 K CA -0.630 55.645 56.287 -0.020 0.000 0.828 82 K CB 1.674 34.147 32.500 -0.046 0.000 1.226 82 K HN 0.626 nan 8.250 nan 0.000 0.437 83 T N 1.293 115.879 114.554 0.055 0.000 2.737 83 T HA -0.199 4.162 4.350 0.019 0.000 0.269 83 T C 1.475 176.212 174.700 0.062 0.000 1.040 83 T CA 1.991 64.164 62.100 0.122 0.000 1.142 83 T CB -0.194 68.732 68.868 0.098 0.000 0.861 83 T HN 0.740 nan 8.240 nan 0.000 0.456 84 E N 1.337 121.531 120.200 -0.011 0.000 2.267 84 E HA -0.184 4.178 4.350 0.019 0.000 0.197 84 E C 1.320 177.847 176.600 -0.121 0.000 0.998 84 E CA 1.215 57.599 56.400 -0.027 0.000 0.830 84 E CB -0.256 29.428 29.700 -0.027 0.000 0.751 84 E HN 0.376 nan 8.360 nan 0.000 0.491 85 D N -0.027 120.168 120.400 -0.341 0.000 2.264 85 D HA -0.074 4.577 4.640 0.019 0.000 0.208 85 D C 0.943 176.858 176.300 -0.641 0.000 0.966 85 D CA 0.906 54.532 54.000 -0.623 0.000 0.864 85 D CB 0.009 40.158 40.800 -1.085 0.000 0.933 85 D HN 0.384 nan 8.370 nan 0.000 0.499 86 F N -0.920 119.114 119.950 0.140 0.000 2.767 86 F HA 0.090 4.627 4.527 0.017 0.000 0.323 86 F C 2.040 178.021 175.800 0.300 0.000 1.091 86 F CA -0.234 57.894 58.000 0.213 0.000 1.192 86 F CB 0.254 39.433 39.000 0.298 0.000 1.056 86 F HN -0.254 nan 8.300 nan 0.000 0.571 87 V N 0.994 121.117 119.914 0.349 0.000 2.287 87 V HA -0.313 3.818 4.120 0.019 0.000 0.248 87 V C 2.298 178.536 176.094 0.241 0.000 1.053 87 V CA 1.952 64.447 62.300 0.326 0.000 1.027 87 V CB -0.520 31.458 31.823 0.258 0.000 0.646 87 V HN 0.267 nan 8.190 nan 0.000 0.447 88 K N 0.081 120.582 120.400 0.168 0.000 2.103 88 K HA -0.177 4.155 4.320 0.019 0.000 0.207 88 K C 2.298 178.964 176.600 0.111 0.000 1.048 88 K CA 1.500 57.858 56.287 0.119 0.000 0.930 88 K CB -0.431 32.115 32.500 0.078 0.000 0.716 88 K HN 0.495 nan 8.250 nan 0.000 0.444 89 A N 0.701 123.598 122.820 0.129 0.000 1.902 89 A HA -0.146 4.186 4.320 0.019 0.000 0.217 89 A C 1.919 179.516 177.584 0.022 0.000 1.181 89 A CA 1.301 53.383 52.037 0.074 0.000 0.623 89 A CB -0.662 18.363 19.000 0.042 0.000 0.818 89 A HN 0.210 nan 8.150 nan 0.000 0.443 90 F N -0.082 119.836 119.950 -0.055 0.000 2.259 90 F HA -0.115 4.423 4.527 0.018 0.000 0.298 90 F C 2.670 178.336 175.800 -0.225 0.000 1.088 90 F CA 1.570 59.377 58.000 -0.322 0.000 1.358 90 F CB -0.256 38.080 39.000 -1.106 0.000 1.040 90 F HN 0.264 nan 8.300 nan 0.000 0.505 91 Q N -0.290 119.540 119.800 0.050 0.000 2.291 91 Q HA -0.148 4.203 4.340 0.019 0.000 0.206 91 Q C 2.306 178.352 176.000 0.078 0.000 0.976 91 Q CA 1.158 57.032 55.803 0.119 0.000 0.875 91 Q CB -0.269 28.555 28.738 0.142 0.000 0.927 91 Q HN 0.285 nan 8.270 nan 0.000 0.450 92 V N -0.134 119.808 119.914 0.045 0.000 2.490 92 V HA -0.211 3.921 4.120 0.019 0.000 0.250 92 V C 1.107 177.000 176.094 -0.335 0.000 1.061 92 V CA 1.582 63.792 62.300 -0.150 0.000 1.064 92 V CB -0.316 31.378 31.823 -0.215 0.000 0.670 92 V HN 0.305 nan 8.190 nan 0.000 0.461 93 F N -1.092 118.847 119.950 -0.018 0.000 2.639 93 F HA 0.336 4.875 4.527 0.019 0.000 0.302 93 F C 0.665 176.498 175.800 0.055 0.000 1.097 93 F CA -0.597 57.403 58.000 -0.000 0.000 1.294 93 F CB 0.256 39.246 39.000 -0.016 0.000 1.027 93 F HN 0.021 nan 8.300 nan 0.000 0.550 94 D N 1.262 121.784 120.400 0.204 0.000 2.443 94 D HA 0.075 4.726 4.640 0.019 0.000 0.221 94 D C 1.215 177.594 176.300 0.131 0.000 1.097 94 D CA 0.049 54.188 54.000 0.232 0.000 0.865 94 D CB 0.961 41.960 40.800 0.332 0.000 1.034 94 D HN 0.145 nan 8.370 nan 0.000 0.511 95 K N 2.391 122.853 120.400 0.104 0.000 2.026 95 K HA -0.091 4.241 4.320 0.019 0.000 0.208 95 K C 0.686 177.316 176.600 0.050 0.000 1.048 95 K CA 1.143 57.463 56.287 0.055 0.000 0.929 95 K CB 0.364 32.890 32.500 0.045 0.000 0.713 95 K HN 0.213 nan 8.250 nan 0.000 0.439 96 E N 0.269 120.507 120.200 0.062 0.000 2.569 96 E HA 0.019 4.380 4.350 0.019 0.000 0.205 96 E C -0.467 176.168 176.600 0.059 0.000 1.006 96 E CA -0.017 56.412 56.400 0.048 0.000 0.985 96 E CB 0.844 30.566 29.700 0.036 0.000 1.060 96 E HN 0.292 nan 8.360 nan 0.000 0.460 97 S N 0.884 116.637 115.700 0.088 0.000 3.631 97 S HA -0.198 4.284 4.470 0.019 0.000 0.366 97 S C 1.147 175.790 174.600 0.073 0.000 0.993 97 S CA 1.031 59.292 58.200 0.102 0.000 1.167 97 S CB -1.496 61.749 63.200 0.076 0.000 0.909 97 S HN 0.510 nan 8.310 nan 0.000 0.478 98 T N -1.780 112.815 114.554 0.068 0.000 3.060 98 T HA 0.484 4.845 4.350 0.019 0.000 0.249 98 T C 1.861 176.525 174.700 -0.061 0.000 1.079 98 T CA 0.719 62.827 62.100 0.013 0.000 1.013 98 T CB 0.231 69.109 68.868 0.016 0.000 0.975 98 T HN 1.957 nan 8.240 nan 0.000 0.518 99 G N 1.206 109.950 108.800 -0.093 0.000 2.141 99 G HA2 -0.204 3.767 3.960 0.019 0.000 0.242 99 G HA3 -0.204 3.767 3.960 0.019 0.000 0.242 99 G C -0.149 174.316 174.900 -0.725 0.000 0.982 99 G CA 0.090 44.869 45.100 -0.536 0.000 0.662 99 G HN 0.665 nan 8.290 nan 0.000 0.527 100 K N -0.730 119.583 120.400 -0.145 0.000 2.385 100 K HA 0.779 5.111 4.320 0.019 0.000 0.248 100 K C -1.059 175.729 176.600 0.313 0.000 0.955 100 K CA -0.901 55.406 56.287 0.032 0.000 0.816 100 K CB 3.309 35.811 32.500 0.004 0.000 1.250 100 K HN 0.269 nan 8.250 nan 0.000 0.434 101 V N 1.431 121.524 119.914 0.298 0.000 2.789 101 V HA 0.331 4.462 4.120 0.019 0.000 0.311 101 V C -0.665 175.501 176.094 0.119 0.000 1.073 101 V CA -0.526 61.930 62.300 0.261 0.000 0.921 101 V CB 2.164 34.197 31.823 0.349 0.000 1.009 101 V HN 0.981 nan 8.190 nan 0.000 0.426 102 S N 4.437 120.191 115.700 0.089 0.000 2.572 102 S HA 0.144 4.626 4.470 0.019 0.000 0.279 102 S C 1.135 175.739 174.600 0.006 0.000 1.341 102 S CA 0.444 58.667 58.200 0.039 0.000 1.043 102 S CB 1.485 64.706 63.200 0.034 0.000 0.887 102 S HN 1.211 nan 8.310 nan 0.000 0.516 103 V N 3.529 123.435 119.914 -0.013 0.000 2.392 103 V HA -0.024 4.108 4.120 0.019 0.000 0.249 103 V C 2.196 178.271 176.094 -0.031 0.000 1.059 103 V CA 2.643 64.919 62.300 -0.040 0.000 1.051 103 V CB -1.419 30.383 31.823 -0.035 0.000 0.658 103 V HN 1.088 nan 8.190 nan 0.000 0.455 104 G N -0.949 107.845 108.800 -0.010 0.000 2.418 104 G HA2 -0.238 3.733 3.960 0.019 0.000 0.217 104 G HA3 -0.238 3.733 3.960 0.019 0.000 0.217 104 G C 1.295 176.202 174.900 0.011 0.000 1.158 104 G CA 0.916 46.018 45.100 0.003 0.000 0.771 104 G HN 0.551 nan 8.290 nan 0.000 0.545 105 D N -0.041 120.359 120.400 -0.001 0.000 2.178 105 D HA -0.068 4.584 4.640 0.019 0.000 0.202 105 D C 2.365 178.586 176.300 -0.132 0.000 0.974 105 D CA 0.384 54.372 54.000 -0.020 0.000 0.841 105 D CB -0.144 40.681 40.800 0.042 0.000 0.953 105 D HN 0.252 nan 8.370 nan 0.000 0.478 106 L N 1.018 122.171 121.223 -0.118 0.000 2.056 106 L HA -0.064 4.287 4.340 0.019 0.000 0.207 106 L C 2.252 179.029 176.870 -0.155 0.000 1.078 106 L CA 1.580 56.312 54.840 -0.180 0.000 0.749 106 L CB -0.416 41.536 42.059 -0.178 0.000 0.901 106 L HN -0.169 nan 8.230 nan 0.000 0.433 107 R N -1.831 118.620 120.500 -0.082 0.000 2.091 107 R HA -0.270 4.081 4.340 0.019 0.000 0.238 107 R C 2.422 178.698 176.300 -0.040 0.000 1.136 107 R CA 1.990 58.059 56.100 -0.052 0.000 0.959 107 R CB -0.709 29.580 30.300 -0.018 0.000 0.856 107 R HN 0.533 nan 8.270 nan 0.000 0.437 108 Y N 0.921 121.139 120.300 -0.135 0.000 2.128 108 Y HA -0.322 4.240 4.550 0.019 0.000 0.284 108 Y C 2.388 178.177 175.900 -0.185 0.000 1.154 108 Y CA 2.376 60.404 58.100 -0.119 0.000 1.149 108 Y CB -0.273 38.145 38.460 -0.070 0.000 0.976 108 Y HN 0.086 nan 8.280 nan 0.000 0.505 109 M N -0.405 119.048 119.600 -0.245 0.000 2.080 109 M HA -0.234 4.258 4.480 0.019 0.000 0.260 109 M C 1.840 177.950 176.300 -0.316 0.000 1.068 109 M CA 2.026 57.066 55.300 -0.433 0.000 1.109 109 M CB -0.312 31.866 32.600 -0.702 0.000 1.342 109 M HN 0.462 nan 8.290 nan 0.000 0.405 110 L N -0.708 120.372 121.223 -0.237 0.000 2.179 110 L HA -0.091 4.260 4.340 0.019 0.000 0.208 110 L C 2.425 179.213 176.870 -0.137 0.000 1.096 110 L CA 1.566 56.311 54.840 -0.159 0.000 0.779 110 L CB -0.741 41.259 42.059 -0.098 0.000 0.922 110 L HN 0.483 nan 8.230 nan 0.000 0.443 111 T N -5.026 109.437 114.554 -0.152 0.000 3.015 111 T HA 0.101 4.463 4.350 0.019 0.000 0.250 111 T C 1.615 176.212 174.700 -0.171 0.000 1.057 111 T CA 0.605 62.629 62.100 -0.127 0.000 1.066 111 T CB 0.365 69.181 68.868 -0.087 0.000 0.959 111 T HN 0.256 nan 8.240 nan 0.000 0.488 112 G N 0.685 109.309 108.800 -0.292 0.000 2.921 112 G HA2 0.521 4.493 3.960 0.019 0.000 0.213 112 G HA3 0.521 4.493 3.960 0.019 0.000 0.213 112 G C 0.275 174.988 174.900 -0.311 0.000 1.143 112 G CA -0.233 44.650 45.100 -0.363 0.000 0.764 112 G HN 0.450 nan 8.290 nan 0.000 0.542 113 L N -1.675 119.387 121.223 -0.269 0.000 2.256 113 L HA 0.709 5.061 4.340 0.019 0.000 0.261 113 L C 1.377 178.181 176.870 -0.110 0.000 1.022 113 L CA -0.423 54.317 54.840 -0.166 0.000 0.828 113 L CB 1.500 43.474 42.059 -0.142 0.000 1.374 113 L HN 0.329 nan 8.230 nan 0.000 0.436 114 G N 1.149 109.910 108.800 -0.066 0.000 2.611 114 G HA2 -0.373 3.599 3.960 0.019 0.000 0.301 114 G HA3 -0.373 3.599 3.960 0.019 0.000 0.301 114 G C 0.572 175.447 174.900 -0.041 0.000 1.233 114 G CA 0.808 45.882 45.100 -0.043 0.000 0.993 114 G HN 0.987 nan 8.290 nan 0.000 0.553 115 E N 1.195 121.373 120.200 -0.036 0.000 2.511 115 E HA 0.232 4.593 4.350 0.019 0.000 0.196 115 E C 0.452 177.028 176.600 -0.039 0.000 1.066 115 E CA 0.536 56.919 56.400 -0.029 0.000 0.871 115 E CB -0.290 29.399 29.700 -0.018 0.000 0.863 115 E HN 0.666 nan 8.360 nan 0.000 0.520 116 K N 1.295 121.660 120.400 -0.058 0.000 5.617 116 K HA -0.175 4.156 4.320 0.019 0.000 0.401 116 K C -0.435 176.135 176.600 -0.050 0.000 0.978 116 K CA 0.196 56.442 56.287 -0.067 0.000 1.200 116 K CB -1.079 31.383 32.500 -0.064 0.000 1.863 116 K HN 0.350 nan 8.250 nan 0.000 0.382 117 L N 1.296 122.488 121.223 -0.051 0.000 2.476 117 L HA 0.107 4.459 4.340 0.019 0.000 0.264 117 L C 1.682 178.533 176.870 -0.033 0.000 1.224 117 L CA -0.008 54.812 54.840 -0.034 0.000 0.821 117 L CB 0.266 42.308 42.059 -0.028 0.000 1.101 117 L HN 0.602 nan 8.230 nan 0.000 0.488 118 T N -3.467 111.075 114.554 -0.020 0.000 2.828 118 T HA 0.062 4.424 4.350 0.019 0.000 0.290 118 T C 0.741 175.431 174.700 -0.016 0.000 1.019 118 T CA -0.792 61.297 62.100 -0.018 0.000 1.031 118 T CB 1.064 69.925 68.868 -0.010 0.000 1.001 118 T HN 0.507 nan 8.240 nan 0.000 0.531 119 D N 0.886 121.278 120.400 -0.015 0.000 2.144 119 D HA -0.083 4.569 4.640 0.019 0.000 0.199 119 D C 2.332 178.628 176.300 -0.006 0.000 0.984 119 D CA 1.526 55.519 54.000 -0.011 0.000 0.834 119 D CB -0.484 40.311 40.800 -0.008 0.000 0.955 119 D HN 0.756 nan 8.370 nan 0.000 0.465 120 A N 1.258 124.075 122.820 -0.004 0.000 1.902 120 A HA -0.219 4.113 4.320 0.019 0.000 0.217 120 A C 2.083 179.668 177.584 0.002 0.000 1.181 120 A CA 1.476 53.512 52.037 -0.001 0.000 0.623 120 A CB -0.535 18.464 19.000 -0.001 0.000 0.818 120 A HN 0.200 nan 8.150 nan 0.000 0.443 121 E N -0.473 119.728 120.200 0.002 0.000 2.077 121 E HA -0.129 4.233 4.350 0.019 0.000 0.193 121 E C 1.956 178.564 176.600 0.013 0.000 0.989 121 E CA 1.333 57.737 56.400 0.007 0.000 0.800 121 E CB -0.238 29.465 29.700 0.005 0.000 0.746 121 E HN 0.422 nan 8.360 nan 0.000 0.452 122 V N 1.852 121.770 119.914 0.007 0.000 2.427 122 V HA -0.223 3.909 4.120 0.019 0.000 0.248 122 V C 1.629 177.731 176.094 0.014 0.000 1.051 122 V CA 1.742 64.048 62.300 0.011 0.000 1.048 122 V CB -0.438 31.380 31.823 -0.008 0.000 0.666 122 V HN 0.195 nan 8.190 nan 0.000 0.456 123 D N 0.003 120.407 120.400 0.008 0.000 2.104 123 D HA -0.217 4.434 4.640 0.019 0.000 0.194 123 D C 2.144 178.454 176.300 0.016 0.000 0.994 123 D CA 1.645 55.651 54.000 0.009 0.000 0.830 123 D CB -0.149 40.654 40.800 0.004 0.000 0.959 123 D HN 0.570 nan 8.370 nan 0.000 0.452 124 E N -0.095 120.115 120.200 0.016 0.000 2.077 124 E HA -0.163 4.198 4.350 0.019 0.000 0.193 124 E C 2.149 178.769 176.600 0.033 0.000 0.989 124 E CA 0.382 56.793 56.400 0.019 0.000 0.800 124 E CB -0.084 29.624 29.700 0.013 0.000 0.746 124 E HN 0.077 nan 8.360 nan 0.000 0.452 125 L N 0.736 121.988 121.223 0.047 0.000 2.042 125 L HA -0.171 4.180 4.340 0.019 0.000 0.210 125 L C 1.933 178.867 176.870 0.107 0.000 1.076 125 L CA 1.716 56.606 54.840 0.084 0.000 0.749 125 L CB -0.258 41.873 42.059 0.121 0.000 0.893 125 L HN 0.197 nan 8.230 nan 0.000 0.432 126 L N -0.887 120.382 121.223 0.078 0.000 2.554 126 L HA -0.027 4.325 4.340 0.019 0.000 0.226 126 L C 2.355 179.254 176.870 0.049 0.000 1.137 126 L CA -0.024 54.856 54.840 0.067 0.000 0.863 126 L CB -0.647 41.426 42.059 0.024 0.000 0.985 126 L HN 0.199 nan 8.230 nan 0.000 0.451 127 K N 0.944 121.367 120.400 0.039 0.000 2.107 127 K HA -0.177 4.155 4.320 0.019 0.000 0.211 127 K C 1.716 178.332 176.600 0.028 0.000 1.049 127 K CA 1.745 58.048 56.287 0.027 0.000 0.927 127 K CB -0.406 32.106 32.500 0.020 0.000 0.714 127 K HN 0.417 nan 8.250 nan 0.000 0.452 128 G N -0.020 108.803 108.800 0.038 0.000 3.393 128 G HA2 0.188 4.159 3.960 0.019 0.000 0.255 128 G HA3 0.188 4.159 3.960 0.019 0.000 0.255 128 G C -0.075 174.855 174.900 0.050 0.000 1.097 128 G CA -0.310 44.811 45.100 0.035 0.000 0.780 128 G HN -0.015 nan 8.290 nan 0.000 0.540 129 V N 1.031 120.987 119.914 0.070 0.000 2.461 129 V HA 0.210 4.342 4.120 0.019 0.000 0.275 129 V C 0.265 176.390 176.094 0.051 0.000 1.047 129 V CA -0.777 61.580 62.300 0.094 0.000 0.955 129 V CB 1.604 33.513 31.823 0.142 0.000 0.988 129 V HN 0.382 nan 8.190 nan 0.000 0.471 130 E N 3.658 123.886 120.200 0.046 0.000 2.316 130 E HA 0.392 4.754 4.350 0.019 0.000 0.275 130 E C -1.224 175.383 176.600 0.012 0.000 1.029 130 E CA -0.312 56.102 56.400 0.023 0.000 0.871 130 E CB 1.242 30.953 29.700 0.019 0.000 1.022 130 E HN 0.505 nan 8.360 nan 0.000 0.418 131 V N 5.273 125.189 119.914 0.004 0.000 2.487 131 V HA 0.137 4.269 4.120 0.019 0.000 0.298 131 V C -0.106 175.986 176.094 -0.002 0.000 1.028 131 V CA -0.898 61.400 62.300 -0.004 0.000 0.860 131 V CB 1.603 33.422 31.823 -0.007 0.000 0.991 131 V HN 0.842 nan 8.190 nan 0.000 0.427 132 D N 3.184 123.582 120.400 -0.004 0.000 2.447 132 D HA 0.091 4.743 4.640 0.019 0.000 0.265 132 D C 1.405 177.704 176.300 -0.002 0.000 1.250 132 D CA 0.160 54.158 54.000 -0.003 0.000 1.046 132 D CB 0.551 41.347 40.800 -0.006 0.000 1.095 132 D HN 0.465 nan 8.370 nan 0.000 0.555 133 S N -1.238 114.461 115.700 -0.002 0.000 2.547 133 S HA -0.134 4.348 4.470 0.019 0.000 0.235 133 S C 0.543 175.143 174.600 0.001 0.000 0.980 133 S CA 0.505 58.705 58.200 -0.001 0.000 0.941 133 S CB -0.817 62.383 63.200 -0.001 0.000 0.763 133 S HN 0.514 nan 8.310 nan 0.000 0.532 134 N N 0.904 119.605 118.700 0.001 0.000 2.214 134 N HA 0.393 5.145 4.740 0.019 0.000 0.214 134 N C 0.901 176.414 175.510 0.005 0.000 1.132 134 N CA 0.385 53.437 53.050 0.004 0.000 0.856 134 N CB 0.641 39.132 38.487 0.006 0.000 1.020 134 N HN 0.473 nan 8.380 nan 0.000 0.509 135 G N 0.432 109.234 108.800 0.002 0.000 2.179 135 G HA2 -0.301 3.671 3.960 0.019 0.000 0.257 135 G HA3 -0.301 3.671 3.960 0.019 0.000 0.257 135 G C -0.296 174.606 174.900 0.002 0.000 1.010 135 G CA 0.139 45.239 45.100 0.001 0.000 0.736 135 G HN 0.400 nan 8.290 nan 0.000 0.513 136 E N -1.039 119.164 120.200 0.004 0.000 2.222 136 E HA 0.733 5.094 4.350 0.019 0.000 0.267 136 E C -0.067 176.531 176.600 -0.003 0.000 0.963 136 E CA -0.914 55.492 56.400 0.009 0.000 0.837 136 E CB 1.761 31.473 29.700 0.020 0.000 1.183 136 E HN 0.272 nan 8.360 nan 0.000 0.403 137 I N 1.090 121.658 120.570 -0.003 0.000 2.509 137 I HA 0.114 4.295 4.170 0.019 0.000 0.293 137 I C -0.427 175.676 176.117 -0.024 0.000 1.020 137 I CA -0.778 60.508 61.300 -0.024 0.000 1.088 137 I CB 1.826 39.776 38.000 -0.083 0.000 1.267 137 I HN 0.392 nan 8.210 nan 0.000 0.430 138 D N 5.617 125.989 120.400 -0.047 0.000 2.344 138 D HA -0.010 4.642 4.640 0.019 0.000 0.253 138 D C 0.567 176.805 176.300 -0.104 0.000 1.255 138 D CA 0.062 53.986 54.000 -0.126 0.000 0.894 138 D CB 0.729 41.471 40.800 -0.097 0.000 1.067 138 D HN 0.469 nan 8.370 nan 0.000 0.492 139 Y N 3.389 123.597 120.300 -0.152 0.000 2.314 139 Y HA 0.077 4.639 4.550 0.019 0.000 0.293 139 Y C 2.018 177.770 175.900 -0.247 0.000 1.129 139 Y CA 0.444 58.327 58.100 -0.361 0.000 1.201 139 Y CB -0.338 37.584 38.460 -0.897 0.000 0.999 139 Y HN 0.173 nan 8.280 nan 0.000 0.541 140 K N 0.994 121.330 120.400 -0.108 0.000 2.057 140 K HA -0.184 4.147 4.320 0.019 0.000 0.207 140 K C 2.151 178.749 176.600 -0.002 0.000 1.049 140 K CA 1.712 57.995 56.287 -0.007 0.000 0.931 140 K CB -0.165 32.303 32.500 -0.055 0.000 0.714 140 K HN 0.356 nan 8.250 nan 0.000 0.440 141 K N 0.520 120.909 120.400 -0.017 0.000 2.097 141 K HA -0.164 4.167 4.320 0.019 0.000 0.205 141 K C 2.042 178.666 176.600 0.039 0.000 1.050 141 K CA 1.096 57.386 56.287 0.005 0.000 0.938 141 K CB -0.158 32.342 32.500 -0.000 0.000 0.718 141 K HN 0.035 nan 8.250 nan 0.000 0.442 142 F N 1.779 121.683 119.950 -0.076 0.000 2.075 142 F HA -0.167 4.373 4.527 0.022 0.000 0.297 142 F C 1.733 177.506 175.800 -0.045 0.000 1.113 142 F CA 1.498 59.460 58.000 -0.062 0.000 1.218 142 F CB -0.266 38.683 39.000 -0.085 0.000 0.984 142 F HN -0.045 nan 8.300 nan 0.000 0.472 143 I N 0.484 120.955 120.570 -0.165 0.000 2.208 143 I HA -0.281 3.900 4.170 0.019 0.000 0.245 143 I C 2.388 178.416 176.117 -0.149 0.000 1.097 143 I CA 1.405 62.590 61.300 -0.191 0.000 1.363 143 I CB -0.599 37.450 38.000 0.081 0.000 1.051 143 I HN 0.179 nan 8.210 nan 0.000 0.413 144 E N 0.745 120.900 120.200 -0.075 0.000 2.085 144 E HA -0.234 4.128 4.350 0.019 0.000 0.194 144 E C 1.761 178.307 176.600 -0.091 0.000 0.994 144 E CA 1.383 57.752 56.400 -0.051 0.000 0.801 144 E CB -0.378 29.307 29.700 -0.025 0.000 0.743 144 E HN 0.505 nan 8.360 nan 0.000 0.453 145 D N 0.303 120.622 120.400 -0.134 0.000 2.117 145 D HA -0.101 4.551 4.640 0.019 0.000 0.197 145 D C 2.129 178.318 176.300 -0.184 0.000 0.987 145 D CA 0.620 54.539 54.000 -0.136 0.000 0.829 145 D CB -0.194 40.536 40.800 -0.117 0.000 0.961 145 D HN -0.002 nan 8.370 nan 0.000 0.460 146 V N 0.807 120.527 119.914 -0.324 0.000 2.427 146 V HA -0.155 3.976 4.120 0.019 0.000 0.248 146 V C 2.316 178.311 176.094 -0.164 0.000 1.051 146 V CA 1.058 63.172 62.300 -0.310 0.000 1.048 146 V CB -0.277 31.231 31.823 -0.526 0.000 0.666 146 V HN 0.223 nan 8.190 nan 0.000 0.456 147 L N -0.720 120.433 121.223 -0.117 0.000 2.558 147 L HA 0.110 4.462 4.340 0.019 0.000 0.225 147 L C 1.401 178.253 176.870 -0.031 0.000 1.128 147 L CA 0.092 54.911 54.840 -0.036 0.000 0.868 147 L CB -0.246 41.832 42.059 0.031 0.000 1.006 147 L HN 0.177 nan 8.230 nan 0.000 0.454 148 R N 1.416 121.886 120.500 -0.050 0.000 2.489 148 R HA 0.063 4.415 4.340 0.019 0.000 0.287 148 R C 0.099 176.376 176.300 -0.039 0.000 1.053 148 R CA 0.201 56.278 56.100 -0.038 0.000 1.036 148 R CB 0.524 30.799 30.300 -0.042 0.000 0.966 148 R HN 0.235 nan 8.270 nan 0.000 0.432 149 Q N 0.000 119.779 119.800 -0.034 0.000 2.315 149 Q HA 0.000 4.352 4.340 0.019 0.000 0.214 149 Q CA 0.000 55.777 55.803 -0.044 0.000 1.022 149 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481