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 3ccl_1_H DATA FIRST_RESID 4 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIKVERGEE L 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.663 176.600 0.105 0.000 0.988 4 K CA 0.000 56.348 56.287 0.102 0.000 0.838 4 K CB 0.000 32.608 32.500 0.180 0.000 1.064 5 P HA 0.327 nan 4.420 nan 0.000 0.274 5 P C 0.267 177.625 177.300 0.097 0.000 1.231 5 P CA -0.406 62.731 63.100 0.060 0.000 0.790 5 P CB 0.718 32.428 31.700 0.018 0.000 0.951 6 A N 1.328 124.201 122.820 0.088 0.000 2.066 6 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 6 A C 2.018 179.640 177.584 0.064 0.000 1.157 6 A CA 1.405 53.512 52.037 0.116 0.000 0.670 6 A CB -1.292 17.759 19.000 0.086 0.000 0.804 6 A HN 0.618 nan 8.150 nan 0.000 0.453 7 S N -0.189 115.518 115.700 0.011 0.000 2.440 7 S HA -0.187 4.283 4.470 -0.000 0.000 0.238 7 S C 1.752 176.290 174.600 -0.103 0.000 1.010 7 S CA 1.691 59.872 58.200 -0.031 0.000 0.972 7 S CB -0.628 62.552 63.200 -0.034 0.000 0.774 7 S HN 0.563 nan 8.310 nan 0.000 0.501 8 M N -0.686 118.803 119.600 -0.186 0.000 2.492 8 M HA 0.161 4.641 4.480 -0.000 0.000 0.262 8 M C 0.775 176.622 176.300 -0.754 0.000 1.090 8 M CA 1.090 56.089 55.300 -0.502 0.000 1.110 8 M CB -0.057 32.124 32.600 -0.699 0.000 1.407 8 M HN 0.416 nan 8.290 nan 0.000 0.470 9 Y N -1.575 118.722 120.300 -0.004 0.000 2.540 9 Y HA 0.182 4.732 4.550 -0.000 0.000 0.257 9 Y C 2.044 177.947 175.900 0.004 0.000 1.090 9 Y CA -0.593 57.506 58.100 -0.002 0.000 1.242 9 Y CB 0.039 38.502 38.460 0.005 0.000 1.325 9 Y HN 0.087 nan 8.280 nan 0.000 0.544 10 R N 0.522 121.091 120.500 0.114 0.000 2.105 10 R HA -0.069 4.271 4.340 -0.000 0.000 0.239 10 R C -0.531 175.800 176.300 0.051 0.000 1.135 10 R CA 1.422 57.567 56.100 0.075 0.000 0.967 10 R CB -0.564 29.765 30.300 0.048 0.000 0.861 10 R HN 0.061 nan 8.270 nan 0.000 0.442 11 D N 1.089 121.508 120.400 0.031 0.000 2.283 11 D HA 0.225 4.865 4.640 -0.000 0.000 0.248 11 D C -0.112 176.207 176.300 0.031 0.000 1.072 11 D CA -0.368 53.644 54.000 0.021 0.000 0.929 11 D CB 1.340 42.141 40.800 0.001 0.000 1.182 11 D HN 0.102 nan 8.370 nan 0.000 0.433 12 I N 1.975 122.561 120.570 0.027 0.000 2.256 12 I HA 0.027 4.197 4.170 -0.000 0.000 0.294 12 I C 0.114 176.244 176.117 0.021 0.000 1.127 12 I CA -0.100 61.219 61.300 0.032 0.000 1.247 12 I CB 0.100 38.119 38.000 0.032 0.000 1.460 12 I HN 0.242 nan 8.210 nan 0.000 0.511 13 D N 4.077 124.487 120.400 0.017 0.000 2.599 13 D HA 0.217 4.857 4.640 -0.000 0.000 0.249 13 D C -0.048 176.253 176.300 0.002 0.000 1.313 13 D CA -0.317 53.685 54.000 0.004 0.000 0.815 13 D CB 0.407 41.201 40.800 -0.010 0.000 1.077 13 D HN 0.225 nan 8.370 nan 0.000 0.492 14 K N 0.079 120.488 120.400 0.014 0.000 2.509 14 K HA 0.557 4.877 4.320 -0.000 0.000 0.266 14 K C -2.792 173.829 176.600 0.036 0.000 0.987 14 K CA -1.739 54.554 56.287 0.010 0.000 0.868 14 K CB 1.811 34.306 32.500 -0.009 0.000 1.421 14 K HN -0.170 nan 8.250 nan 0.000 0.444 15 P HA 0.089 nan 4.420 nan 0.000 0.272 15 P C -1.246 176.122 177.300 0.114 0.000 1.240 15 P CA -0.463 62.681 63.100 0.073 0.000 0.791 15 P CB 0.411 32.160 31.700 0.083 0.000 0.978 16 A N 1.440 124.328 122.820 0.113 0.000 2.484 16 A HA 0.112 4.432 4.320 -0.000 0.000 0.268 16 A C -0.876 176.834 177.584 0.210 0.000 1.114 16 A CA 0.259 52.375 52.037 0.131 0.000 0.780 16 A CB -1.032 18.018 19.000 0.084 0.000 1.061 16 A HN 0.523 nan 8.150 nan 0.000 0.505 17 Y N 3.714 124.051 120.300 0.063 0.000 2.919 17 Y HA 0.370 4.919 4.550 -0.000 0.000 0.341 17 Y C 1.254 177.201 175.900 0.078 0.000 1.045 17 Y CA -0.040 58.107 58.100 0.079 0.000 1.218 17 Y CB 0.877 39.382 38.460 0.075 0.000 1.137 17 Y HN 0.748 nan 8.280 nan 0.000 0.577 18 T N -0.994 113.524 114.554 -0.059 0.000 2.954 18 T HA 0.207 4.557 4.350 -0.000 0.000 0.252 18 T C 0.566 175.204 174.700 -0.103 0.000 0.983 18 T CA -0.284 61.776 62.100 -0.066 0.000 0.941 18 T CB 0.057 68.933 68.868 0.013 0.000 1.141 18 T HN 0.196 nan 8.240 nan 0.000 0.500 19 R N 2.944 123.396 120.500 -0.080 0.000 2.816 19 R HA 0.167 4.507 4.340 -0.000 0.000 0.344 19 R C 1.056 177.297 176.300 -0.098 0.000 1.065 19 R CA 0.002 56.084 56.100 -0.029 0.000 0.995 19 R CB -0.565 29.841 30.300 0.176 0.000 0.984 19 R HN 0.551 nan 8.270 nan 0.000 0.435 20 R N 1.691 122.119 120.500 -0.120 0.000 2.241 20 R HA -0.119 4.221 4.340 -0.000 0.000 0.224 20 R C 1.384 177.581 176.300 -0.171 0.000 1.101 20 R CA 1.102 57.128 56.100 -0.122 0.000 0.995 20 R CB 0.205 30.454 30.300 -0.085 0.000 0.870 20 R HN 0.591 nan 8.270 nan 0.000 0.463 21 E N -0.176 119.838 120.200 -0.310 0.000 2.478 21 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 21 E C 0.470 176.710 176.600 -0.599 0.000 1.046 21 E CA 1.078 57.185 56.400 -0.489 0.000 0.870 21 E CB 0.015 29.320 29.700 -0.658 0.000 0.818 21 E HN 0.553 nan 8.360 nan 0.000 0.527 22 Y N 0.069 120.342 120.300 -0.045 0.000 2.499 22 Y HA 0.396 4.946 4.550 -0.000 0.000 0.253 22 Y C 0.831 176.718 175.900 -0.022 0.000 1.105 22 Y CA -0.560 57.522 58.100 -0.029 0.000 1.240 22 Y CB 1.045 39.490 38.460 -0.025 0.000 1.289 22 Y HN -0.143 nan 8.280 nan 0.000 0.534 23 I N 1.163 121.758 120.570 0.041 0.000 2.433 23 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 23 I C -0.162 175.964 176.117 0.015 0.000 1.001 23 I CA -0.692 60.622 61.300 0.023 0.000 1.119 23 I CB 2.015 39.934 38.000 -0.135 0.000 1.289 23 I HN -0.040 nan 8.210 nan 0.000 0.438 24 T N 0.771 115.357 114.554 0.053 0.000 2.916 24 T HA 0.673 5.023 4.350 -0.000 0.000 0.292 24 T C 0.569 175.295 174.700 0.044 0.000 1.055 24 T CA -0.162 61.959 62.100 0.035 0.000 1.009 24 T CB 1.821 70.710 68.868 0.035 0.000 1.118 24 T HN 1.112 nan 8.240 nan 0.000 0.497 25 G N 1.308 110.125 108.800 0.028 0.000 2.198 25 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.257 25 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.257 25 G C -0.011 174.903 174.900 0.024 0.000 1.042 25 G CA 0.038 45.155 45.100 0.029 0.000 0.791 25 G HN 1.018 nan 8.290 nan 0.000 0.502 26 I N 1.160 121.737 120.570 0.011 0.000 2.396 26 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 26 I C -1.290 174.821 176.117 -0.010 0.000 1.056 26 I CA -1.874 59.423 61.300 -0.005 0.000 1.365 26 I CB 0.606 38.594 38.000 -0.020 0.000 1.407 26 I HN -0.063 nan 8.210 nan 0.000 0.509 27 P HA 0.062 nan 4.420 nan 0.000 0.267 27 P C 0.316 177.619 177.300 0.004 0.000 1.200 27 P CA -0.156 62.944 63.100 0.001 0.000 0.772 27 P CB 0.476 32.178 31.700 0.003 0.000 0.855 28 G N 1.156 109.984 108.800 0.046 0.000 2.594 28 G HA2 0.245 4.205 3.960 -0.000 0.000 0.243 28 G HA3 0.245 4.205 3.960 -0.000 0.000 0.243 28 G C -0.134 174.850 174.900 0.140 0.000 1.229 28 G CA -0.304 44.835 45.100 0.064 0.000 0.843 28 G HN 0.504 nan 8.290 nan 0.000 0.578 29 S N -0.448 115.339 115.700 0.146 0.000 2.528 29 S HA 0.153 4.623 4.470 -0.000 0.000 0.277 29 S C 1.361 176.067 174.600 0.176 0.000 1.297 29 S CA -0.516 57.849 58.200 0.274 0.000 1.052 29 S CB 0.639 63.931 63.200 0.153 0.000 0.917 29 S HN 0.541 nan 8.310 nan 0.000 0.492 30 K N 3.675 124.132 120.400 0.094 0.000 2.486 30 K HA 0.150 4.470 4.320 -0.000 0.000 0.194 30 K C 0.050 176.600 176.600 -0.084 0.000 1.033 30 K CA 0.426 56.646 56.287 -0.112 0.000 1.004 30 K CB -0.119 32.172 32.500 -0.348 0.000 0.798 30 K HN 0.652 nan 8.250 nan 0.000 0.495 31 I N 1.646 122.183 120.570 -0.055 0.000 2.483 31 I HA -0.075 4.095 4.170 -0.000 0.000 0.291 31 I C 1.396 177.465 176.117 -0.081 0.000 1.112 31 I CA -0.361 60.870 61.300 -0.116 0.000 1.350 31 I CB 1.042 38.917 38.000 -0.208 0.000 1.419 31 I HN 0.118 nan 8.210 nan 0.000 0.523 32 A N 6.201 128.977 122.820 -0.074 0.000 1.897 32 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 32 A C 0.874 178.448 177.584 -0.017 0.000 1.181 32 A CA 1.194 53.213 52.037 -0.030 0.000 0.620 32 A CB 0.023 19.010 19.000 -0.022 0.000 0.821 32 A HN 0.784 nan 8.150 nan 0.000 0.443 33 Q N -3.664 116.096 119.800 -0.065 0.000 2.456 33 Q HA 0.554 4.894 4.340 -0.000 0.000 0.284 33 Q C -0.719 175.194 176.000 -0.145 0.000 1.061 33 Q CA -0.516 55.274 55.803 -0.022 0.000 0.799 33 Q CB 1.633 30.384 28.738 0.021 0.000 1.445 33 Q HN 0.498 nan 8.270 nan 0.000 0.411 34 H N -0.997 118.078 119.070 0.008 0.000 2.927 34 H HA 0.221 4.777 4.556 -0.000 0.000 0.255 34 H C -0.605 174.771 175.328 0.080 0.000 0.974 34 H CA 0.100 56.144 56.048 -0.008 0.000 1.199 34 H CB 1.031 30.758 29.762 -0.058 0.000 1.447 34 H HN 0.048 nan 8.280 nan 0.000 0.467 35 K N 1.309 121.825 120.400 0.193 0.000 2.265 35 K HA 0.440 4.759 4.320 -0.000 0.000 0.267 35 K C -0.803 175.864 176.600 0.112 0.000 0.994 35 K CA -0.064 56.316 56.287 0.155 0.000 0.860 35 K CB 2.155 34.733 32.500 0.130 0.000 1.099 35 K HN 0.139 nan 8.250 nan 0.000 0.448 36 M N 0.053 119.723 119.600 0.118 0.000 2.727 36 M HA 0.511 4.991 4.480 -0.000 0.000 0.300 36 M C 0.708 177.004 176.300 -0.007 0.000 1.246 36 M CA -0.134 55.221 55.300 0.092 0.000 0.835 36 M CB 2.232 34.931 32.600 0.165 0.000 1.755 36 M HN 0.840 nan 8.290 nan 0.000 0.473 37 G N 1.109 109.824 108.800 -0.143 0.000 2.514 37 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.265 37 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.265 37 G C -0.537 174.153 174.900 -0.350 0.000 1.150 37 G CA -0.442 44.267 45.100 -0.652 0.000 0.959 37 G HN 0.682 nan 8.290 nan 0.000 0.556 38 R N 1.610 121.918 120.500 -0.319 0.000 2.565 38 R HA 0.281 4.621 4.340 -0.000 0.000 0.286 38 R C 1.566 177.840 176.300 -0.043 0.000 1.256 38 R CA 0.316 56.342 56.100 -0.123 0.000 1.238 38 R CB 0.481 30.748 30.300 -0.056 0.000 1.153 38 R HN 0.687 nan 8.270 nan 0.000 0.553 39 K N 0.861 121.244 120.400 -0.029 0.000 2.504 39 K HA -0.115 4.205 4.320 -0.000 0.000 0.195 39 K C 0.891 177.498 176.600 0.011 0.000 1.036 39 K CA 0.957 57.248 56.287 0.006 0.000 0.984 39 K CB 0.322 32.834 32.500 0.020 0.000 0.788 39 K HN 0.436 nan 8.250 nan 0.000 0.488 40 Q N 0.934 120.737 119.800 0.005 0.000 2.302 40 Q HA 0.061 4.401 4.340 -0.000 0.000 0.202 40 Q C 0.316 176.321 176.000 0.008 0.000 0.936 40 Q CA 0.397 56.203 55.803 0.005 0.000 0.886 40 Q CB 0.315 29.052 28.738 -0.001 0.000 0.986 40 Q HN 0.221 nan 8.270 nan 0.000 0.487 41 K N 1.401 121.815 120.400 0.024 0.000 2.144 41 K HA 0.070 4.390 4.320 -0.000 0.000 0.270 41 K C -0.749 175.882 176.600 0.052 0.000 1.005 41 K CA -0.449 55.859 56.287 0.034 0.000 0.932 41 K CB 0.855 33.395 32.500 0.067 0.000 1.021 41 K HN -0.134 nan 8.250 nan 0.000 0.462 42 D N 1.530 121.942 120.400 0.021 0.000 2.329 42 D HA 0.102 4.742 4.640 -0.000 0.000 0.246 42 D C 0.704 177.016 176.300 0.021 0.000 1.111 42 D CA -0.021 53.976 54.000 -0.005 0.000 0.941 42 D CB 1.627 42.410 40.800 -0.029 0.000 1.169 42 D HN 0.664 nan 8.370 nan 0.000 0.441 43 A N 1.214 123.941 122.820 -0.155 0.000 1.968 43 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 43 A C 1.284 178.799 177.584 -0.116 0.000 1.169 43 A CA 1.064 52.834 52.037 -0.444 0.000 0.638 43 A CB -0.060 18.305 19.000 -1.058 0.000 0.812 43 A HN 0.433 nan 8.150 nan 0.000 0.446 44 D N 0.254 120.623 120.400 -0.051 0.000 2.363 44 D HA -0.029 4.611 4.640 -0.000 0.000 0.226 44 D C 0.070 176.378 176.300 0.014 0.000 1.020 44 D CA 0.566 54.574 54.000 0.013 0.000 0.892 44 D CB -0.073 40.727 40.800 -0.000 0.000 0.900 44 D HN 0.367 nan 8.370 nan 0.000 0.531 45 D N -0.713 119.676 120.400 -0.018 0.000 2.339 45 D HA 0.000 4.640 4.640 -0.000 0.000 0.217 45 D C -0.207 175.911 176.300 -0.304 0.000 1.050 45 D CA 0.159 54.058 54.000 -0.169 0.000 0.856 45 D CB 0.079 40.719 40.800 -0.266 0.000 0.922 45 D HN 0.252 nan 8.370 nan 0.000 0.518 46 Y N -0.389 119.935 120.300 0.039 0.000 2.352 46 Y HA 0.303 4.853 4.550 -0.000 0.000 0.339 46 Y C -1.430 174.530 175.900 0.101 0.000 0.992 46 Y CA -2.162 55.992 58.100 0.090 0.000 1.100 46 Y CB 1.773 40.332 38.460 0.164 0.000 1.192 46 Y HN -0.193 nan 8.280 nan 0.000 0.458 47 P HA -0.085 nan 4.420 nan 0.000 0.217 47 P C -0.470 176.927 177.300 0.161 0.000 1.151 47 P CA 1.034 64.222 63.100 0.146 0.000 0.828 47 P CB 0.379 32.142 31.700 0.105 0.000 0.788 48 V N 0.460 120.490 119.914 0.193 0.000 2.459 48 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 48 V C -0.146 176.039 176.094 0.152 0.000 1.029 48 V CA -0.546 61.839 62.300 0.141 0.000 0.874 48 V CB 1.588 33.465 31.823 0.091 0.000 0.985 48 V HN -0.036 nan 8.190 nan 0.000 0.438 49 Q N 4.797 124.653 119.800 0.094 0.000 2.337 49 Q HA 0.593 4.933 4.340 -0.000 0.000 0.264 49 Q C -1.723 174.246 176.000 -0.052 0.000 1.007 49 Q CA -0.403 55.393 55.803 -0.012 0.000 0.727 49 Q CB 1.520 30.323 28.738 0.107 0.000 1.256 49 Q HN 0.785 nan 8.270 nan 0.000 0.467 50 I N 2.260 122.776 120.570 -0.090 0.000 2.433 50 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 50 I C -0.378 175.863 176.117 0.207 0.000 1.001 50 I CA -0.636 60.690 61.300 0.043 0.000 1.119 50 I CB 2.171 40.185 38.000 0.023 0.000 1.289 50 I HN 0.482 nan 8.210 nan 0.000 0.438 51 S N 5.762 121.585 115.700 0.206 0.000 2.568 51 S HA 0.591 5.061 4.470 -0.000 0.000 0.302 51 S C -0.770 173.852 174.600 0.036 0.000 1.082 51 S CA -0.590 57.698 58.200 0.147 0.000 1.009 51 S CB 2.226 65.451 63.200 0.042 0.000 1.069 51 S HN 0.405 nan 8.310 nan 0.000 0.500 52 L N 3.024 124.076 121.223 -0.286 0.000 2.262 52 L HA 0.563 4.903 4.340 -0.000 0.000 0.288 52 L C -1.242 175.557 176.870 -0.119 0.000 1.035 52 L CA -0.161 54.486 54.840 -0.323 0.000 0.820 52 L CB -0.063 41.591 42.059 -0.674 0.000 1.204 52 L HN 0.589 nan 8.230 nan 0.000 0.424 53 I N 5.722 126.266 120.570 -0.044 0.000 2.321 53 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 53 I C -0.258 175.844 176.117 -0.025 0.000 0.998 53 I CA -0.930 60.354 61.300 -0.027 0.000 1.227 53 I CB 1.673 39.668 38.000 -0.007 0.000 1.368 53 I HN 0.209 nan 8.210 nan 0.000 0.466 54 V N 7.270 127.167 119.914 -0.028 0.000 2.446 54 V HA 0.009 4.129 4.120 -0.000 0.000 0.276 54 V C 1.282 177.362 176.094 -0.024 0.000 1.030 54 V CA 0.195 62.480 62.300 -0.025 0.000 1.033 54 V CB 0.587 32.397 31.823 -0.023 0.000 0.993 54 V HN 0.795 nan 8.190 nan 0.000 0.477 55 E N 3.019 123.199 120.200 -0.033 0.000 2.358 55 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 55 E C 0.296 176.882 176.600 -0.022 0.000 1.010 55 E CA 0.536 56.918 56.400 -0.030 0.000 0.856 55 E CB 0.436 30.109 29.700 -0.044 0.000 0.795 55 E HN 0.753 nan 8.360 nan 0.000 0.504 56 E N 0.183 120.372 120.200 -0.019 0.000 2.336 56 E HA 0.257 4.607 4.350 -0.000 0.000 0.267 56 E C -0.985 175.612 176.600 -0.005 0.000 0.906 56 E CA -0.489 55.904 56.400 -0.012 0.000 0.781 56 E CB 2.074 31.766 29.700 -0.013 0.000 1.261 56 E HN -0.188 nan 8.360 nan 0.000 0.436 57 T N 1.722 116.275 114.554 -0.000 0.000 2.737 57 T HA 0.353 4.703 4.350 -0.000 0.000 0.296 57 T C 0.001 174.708 174.700 0.010 0.000 0.922 57 T CA -0.369 61.735 62.100 0.006 0.000 1.079 57 T CB 0.101 68.974 68.868 0.008 0.000 0.892 57 T HN 0.346 nan 8.240 nan 0.000 0.514 58 V N 1.647 121.570 119.914 0.015 0.000 3.103 58 V HA 0.657 4.777 4.120 -0.000 0.000 0.311 58 V C -1.483 174.630 176.094 0.032 0.000 1.322 58 V CA -1.279 61.035 62.300 0.023 0.000 1.063 58 V CB 2.190 34.026 31.823 0.020 0.000 1.090 58 V HN 0.612 nan 8.190 nan 0.000 0.462 59 Q N 0.954 120.780 119.800 0.044 0.000 2.325 59 Q HA 0.670 5.010 4.340 -0.000 0.000 0.270 59 Q C -1.653 174.379 176.000 0.054 0.000 1.020 59 Q CA -0.444 55.391 55.803 0.055 0.000 0.785 59 Q CB 2.429 31.214 28.738 0.078 0.000 1.259 59 Q HN 0.673 nan 8.270 nan 0.000 0.452 60 L N 3.312 124.558 121.223 0.038 0.000 2.294 60 L HA 0.503 4.843 4.340 -0.000 0.000 0.283 60 L C 0.188 177.080 176.870 0.037 0.000 1.015 60 L CA -0.750 54.111 54.840 0.035 0.000 0.831 60 L CB 0.988 43.054 42.059 0.012 0.000 1.217 60 L HN 0.362 nan 8.230 nan 0.000 0.420 61 R N 1.662 122.195 120.500 0.054 0.000 2.679 61 R HA 0.012 4.352 4.340 -0.000 0.000 0.268 61 R C 1.232 177.618 176.300 0.142 0.000 1.044 61 R CA -0.465 55.682 56.100 0.079 0.000 1.105 61 R CB 0.513 30.859 30.300 0.077 0.000 0.989 61 R HN 0.635 nan 8.270 nan 0.000 0.447 62 H N 1.699 120.734 119.070 -0.057 0.000 2.489 62 H HA -0.078 4.478 4.556 -0.000 0.000 0.295 62 H C 1.575 176.874 175.328 -0.048 0.000 1.082 62 H CA 1.531 57.544 56.048 -0.059 0.000 1.295 62 H CB -0.624 29.104 29.762 -0.058 0.000 1.380 62 H HN 0.784 nan 8.280 nan 0.000 0.548 63 G N 0.195 108.900 108.800 -0.158 0.000 2.402 63 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 63 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 63 G C 1.850 176.699 174.900 -0.085 0.000 1.162 63 G CA 0.885 45.851 45.100 -0.223 0.000 0.777 63 G HN 0.514 nan 8.290 nan 0.000 0.539 64 S N 0.225 115.916 115.700 -0.015 0.000 2.387 64 S HA 0.011 4.481 4.470 -0.000 0.000 0.226 64 S C 2.211 176.822 174.600 0.019 0.000 1.026 64 S CA 0.343 58.550 58.200 0.011 0.000 0.972 64 S CB -0.151 63.070 63.200 0.034 0.000 0.814 64 S HN 0.136 nan 8.310 nan 0.000 0.477 65 L N 1.944 123.170 121.223 0.006 0.000 2.012 65 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 65 L C 2.519 179.393 176.870 0.007 0.000 1.073 65 L CA 1.815 56.653 54.840 -0.004 0.000 0.748 65 L CB -1.044 40.982 42.059 -0.054 0.000 0.891 65 L HN 0.251 nan 8.230 nan 0.000 0.431 66 E N -0.371 119.801 120.200 -0.047 0.000 2.047 66 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 66 E C 2.164 178.749 176.600 -0.025 0.000 0.987 66 E CA 1.532 57.897 56.400 -0.058 0.000 0.799 66 E CB -0.333 29.303 29.700 -0.108 0.000 0.752 66 E HN 0.343 nan 8.360 nan 0.000 0.449 67 A N 0.414 123.217 122.820 -0.027 0.000 1.908 67 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 67 A C 2.468 180.052 177.584 -0.000 0.000 1.181 67 A CA 2.797 54.824 52.037 -0.017 0.000 0.627 67 A CB -1.122 17.868 19.000 -0.017 0.000 0.818 67 A HN 0.474 nan 8.150 nan 0.000 0.445 68 S N -0.801 114.921 115.700 0.037 0.000 2.395 68 S HA -0.119 4.351 4.470 -0.000 0.000 0.225 68 S C 2.087 176.687 174.600 0.000 0.000 1.027 68 S CA 0.992 59.219 58.200 0.045 0.000 0.965 68 S CB -0.463 62.821 63.200 0.141 0.000 0.812 68 S HN 0.563 nan 8.310 nan 0.000 0.482 69 R N 0.454 121.023 120.500 0.116 0.000 2.081 69 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 69 R C 2.271 178.549 176.300 -0.037 0.000 1.131 69 R CA 1.371 57.519 56.100 0.079 0.000 0.960 69 R CB -0.678 29.751 30.300 0.215 0.000 0.856 69 R HN 0.479 nan 8.270 nan 0.000 0.436 70 L N 0.992 122.204 121.223 -0.019 0.000 1.976 70 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 70 L C 2.405 179.249 176.870 -0.043 0.000 1.071 70 L CA 2.485 57.308 54.840 -0.028 0.000 0.746 70 L CB -0.860 41.183 42.059 -0.026 0.000 0.890 70 L HN 0.280 nan 8.230 nan 0.000 0.432 71 S N -0.930 114.739 115.700 -0.051 0.000 2.500 71 S HA -0.077 4.393 4.470 -0.000 0.000 0.239 71 S C 1.832 176.383 174.600 -0.081 0.000 0.989 71 S CA 0.815 58.979 58.200 -0.059 0.000 0.951 71 S CB -0.620 62.542 63.200 -0.063 0.000 0.759 71 S HN 0.499 nan 8.310 nan 0.000 0.523 72 A N 2.549 125.298 122.820 -0.118 0.000 1.862 72 A HA 0.121 4.441 4.320 -0.000 0.000 0.211 72 A C 2.201 179.719 177.584 -0.110 0.000 1.220 72 A CA 0.884 52.833 52.037 -0.147 0.000 0.616 72 A CB -0.985 17.847 19.000 -0.281 0.000 0.878 72 A HN 0.611 nan 8.150 nan 0.000 0.453 73 N N -0.440 118.201 118.700 -0.098 0.000 2.244 73 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 73 N C 1.987 177.467 175.510 -0.049 0.000 1.016 73 N CA 0.923 53.939 53.050 -0.056 0.000 0.866 73 N CB -0.155 38.343 38.487 0.018 0.000 0.980 73 N HN 0.449 nan 8.380 nan 0.000 0.430 74 R N -0.327 120.153 120.500 -0.032 0.000 2.120 74 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 74 R C 2.048 178.328 176.300 -0.035 0.000 1.123 74 R CA 1.407 57.492 56.100 -0.025 0.000 0.975 74 R CB -0.260 30.030 30.300 -0.015 0.000 0.866 74 R HN 0.379 nan 8.270 nan 0.000 0.446 75 H N 0.187 119.178 119.070 -0.133 0.000 2.363 75 H HA 0.024 4.580 4.556 -0.000 0.000 0.301 75 H C 1.948 177.149 175.328 -0.211 0.000 1.074 75 H CA 1.511 57.468 56.048 -0.153 0.000 1.354 75 H CB -0.139 29.531 29.762 -0.153 0.000 1.397 75 H HN 0.101 nan 8.280 nan 0.000 0.516 76 L N -0.142 120.912 121.223 -0.281 0.000 2.079 76 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 76 L C 2.333 178.944 176.870 -0.433 0.000 1.081 76 L CA 1.198 55.726 54.840 -0.520 0.000 0.752 76 L CB -0.354 41.234 42.059 -0.785 0.000 0.896 76 L HN 0.378 nan 8.230 nan 0.000 0.433 77 I N -0.194 120.244 120.570 -0.220 0.000 2.202 77 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 77 I C 2.711 178.738 176.117 -0.151 0.000 1.091 77 I CA 1.287 62.534 61.300 -0.088 0.000 1.368 77 I CB -0.279 37.709 38.000 -0.020 0.000 1.058 77 I HN 0.246 nan 8.210 nan 0.000 0.410 78 K N 0.753 121.031 120.400 -0.204 0.000 2.103 78 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 78 K C 1.896 178.313 176.600 -0.305 0.000 1.048 78 K CA 1.484 57.640 56.287 -0.218 0.000 0.930 78 K CB 0.131 32.509 32.500 -0.203 0.000 0.716 78 K HN 0.217 nan 8.250 nan 0.000 0.444 79 E N 0.093 120.003 120.200 -0.484 0.000 2.190 79 E HA -0.000 4.350 4.350 -0.000 0.000 0.191 79 E C 1.623 177.945 176.600 -0.463 0.000 0.978 79 E CA 0.606 56.652 56.400 -0.589 0.000 0.839 79 E CB 0.380 29.497 29.700 -0.972 0.000 0.787 79 E HN 0.368 nan 8.360 nan 0.000 0.473 80 L N -0.247 120.777 121.223 -0.333 0.000 2.766 80 L HA 0.320 4.660 4.340 -0.000 0.000 0.242 80 L C 0.730 177.578 176.870 -0.037 0.000 1.136 80 L CA 0.049 54.794 54.840 -0.158 0.000 0.933 80 L CB 0.164 42.168 42.059 -0.091 0.000 1.241 80 L HN 0.030 nan 8.230 nan 0.000 0.522 81 G N 1.045 109.806 108.800 -0.064 0.000 2.758 81 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.686 81 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.686 81 G C 0.260 175.188 174.900 0.045 0.000 1.389 81 G CA -0.381 44.710 45.100 -0.014 0.000 0.845 81 G HN 0.337 nan 8.290 nan 0.000 0.572 82 E N 0.310 120.528 120.200 0.030 0.000 2.409 82 E HA -0.034 4.316 4.350 -0.000 0.000 0.198 82 E C 1.157 177.788 176.600 0.050 0.000 1.024 82 E CA 1.353 57.781 56.400 0.046 0.000 0.861 82 E CB 0.153 29.864 29.700 0.018 0.000 0.788 82 E HN 0.646 nan 8.360 nan 0.000 0.521 83 E N 0.160 120.388 120.200 0.046 0.000 3.428 83 E HA 0.161 4.511 4.350 -0.000 0.000 0.191 83 E C 0.146 176.764 176.600 0.031 0.000 0.980 83 E CA -0.452 55.955 56.400 0.011 0.000 1.305 83 E CB 1.168 30.868 29.700 0.000 0.000 1.105 83 E HN 0.085 nan 8.360 nan 0.000 0.455 84 G N 0.724 109.599 108.800 0.125 0.000 2.732 84 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.244 84 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.244 84 G C -0.017 174.973 174.900 0.151 0.000 1.226 84 G CA -0.243 44.973 45.100 0.194 0.000 0.860 84 G HN 0.079 nan 8.290 nan 0.000 0.583 85 D N -0.076 120.452 120.400 0.212 0.000 2.713 85 D HA 0.339 4.979 4.640 -0.000 0.000 0.229 85 D C -0.485 176.055 176.300 0.400 0.000 1.136 85 D CA -0.115 54.035 54.000 0.251 0.000 1.010 85 D CB -0.586 40.343 40.800 0.216 0.000 1.084 85 D HN 0.375 nan 8.370 nan 0.000 0.495 86 Y N -1.504 118.868 120.300 0.120 0.000 2.705 86 Y HA 0.586 5.136 4.550 -0.000 0.000 0.332 86 Y C -1.637 174.187 175.900 -0.126 0.000 1.221 86 Y CA -1.456 56.575 58.100 -0.115 0.000 1.059 86 Y CB 1.116 39.523 38.460 -0.089 0.000 1.298 86 Y HN -0.035 nan 8.280 nan 0.000 0.459 87 K N 2.500 122.817 120.400 -0.139 0.000 2.635 87 K HA 0.467 4.787 4.320 -0.000 0.000 0.266 87 K C -2.116 174.612 176.600 0.214 0.000 1.033 87 K CA -0.711 55.541 56.287 -0.057 0.000 0.919 87 K CB 1.864 34.318 32.500 -0.077 0.000 1.289 87 K HN 0.983 nan 8.250 nan 0.000 0.463 88 M N 2.071 121.835 119.600 0.274 0.000 2.528 88 M HA 0.472 4.952 4.480 -0.000 0.000 0.318 88 M C -1.164 175.315 176.300 0.299 0.000 1.195 88 M CA -0.028 55.446 55.300 0.291 0.000 1.000 88 M CB 2.320 35.085 32.600 0.274 0.000 1.615 88 M HN 0.805 nan 8.290 nan 0.000 0.469 89 T N 3.400 118.160 114.554 0.344 0.000 2.952 89 T HA 0.478 4.828 4.350 -0.000 0.000 0.305 89 T C -1.611 173.276 174.700 0.313 0.000 1.064 89 T CA -0.612 61.676 62.100 0.313 0.000 1.008 89 T CB 1.624 70.674 68.868 0.302 0.000 1.078 89 T HN 0.570 nan 8.240 nan 0.000 0.459 90 L N 4.486 125.833 121.223 0.207 0.000 2.297 90 L HA 0.448 4.788 4.340 -0.000 0.000 0.277 90 L C 1.494 178.407 176.870 0.072 0.000 1.040 90 L CA -0.473 54.335 54.840 -0.054 0.000 0.867 90 L CB 0.404 42.366 42.059 -0.163 0.000 1.244 90 L HN 0.629 nan 8.230 nan 0.000 0.433 91 R N 1.814 122.328 120.500 0.023 0.000 2.193 91 R HA 0.105 4.445 4.340 -0.000 0.000 0.213 91 R C -0.053 176.363 176.300 0.192 0.000 1.055 91 R CA 0.202 56.383 56.100 0.135 0.000 0.995 91 R CB -0.269 30.094 30.300 0.105 0.000 0.893 91 R HN 0.339 nan 8.270 nan 0.000 0.459 92 K N 1.268 121.702 120.400 0.057 0.000 2.144 92 K HA 0.310 4.630 4.320 -0.000 0.000 0.270 92 K C -0.782 175.873 176.600 0.092 0.000 1.005 92 K CA -0.449 55.908 56.287 0.118 0.000 0.932 92 K CB 0.716 33.215 32.500 -0.003 0.000 1.021 92 K HN -0.117 nan 8.250 nan 0.000 0.462 93 F N 1.985 121.907 119.950 -0.046 0.000 2.551 93 F HA 0.280 4.807 4.527 -0.000 0.000 0.316 93 F C -1.789 173.816 175.800 -0.324 0.000 1.089 93 F CA -2.390 55.494 58.000 -0.194 0.000 0.915 93 F CB 1.894 40.647 39.000 -0.411 0.000 1.186 93 F HN 0.299 nan 8.300 nan 0.000 0.456 94 P HA 0.071 nan 4.420 nan 0.000 0.256 94 P C 0.103 177.311 177.300 -0.153 0.000 1.688 94 P CA 0.297 63.336 63.100 -0.101 0.000 1.162 94 P CB -0.019 31.644 31.700 -0.061 0.000 1.870 95 H N 0.355 119.465 119.070 0.067 0.000 2.465 95 H HA 0.017 4.573 4.556 -0.000 0.000 0.289 95 H C 0.902 176.240 175.328 0.017 0.000 1.022 95 H CA 0.600 56.669 56.048 0.036 0.000 1.340 95 H CB 0.166 29.948 29.762 0.034 0.000 1.437 95 H HN 0.357 nan 8.280 nan 0.000 0.539 96 Q N 2.100 121.981 119.800 0.135 0.000 2.281 96 Q HA 0.150 4.490 4.340 -0.000 0.000 0.267 96 Q C -0.841 175.201 176.000 0.071 0.000 1.053 96 Q CA -0.105 55.764 55.803 0.110 0.000 0.905 96 Q CB 0.443 29.245 28.738 0.105 0.000 1.195 96 Q HN -0.032 nan 8.270 nan 0.000 0.398 97 V N 6.437 126.422 119.914 0.117 0.000 2.530 97 V HA 0.268 4.388 4.120 -0.000 0.000 0.282 97 V C 0.230 176.441 176.094 0.196 0.000 1.048 97 V CA -0.427 61.945 62.300 0.120 0.000 0.997 97 V CB 0.549 32.434 31.823 0.103 0.000 0.987 97 V HN 0.699 nan 8.190 nan 0.000 0.477 98 L N 5.703 126.943 121.223 0.029 0.000 2.334 98 L HA 0.698 5.038 4.340 -0.000 0.000 0.275 98 L C 0.255 177.117 176.870 -0.014 0.000 1.036 98 L CA -0.715 54.107 54.840 -0.031 0.000 0.807 98 L CB 1.433 43.295 42.059 -0.328 0.000 1.231 98 L HN 0.610 nan 8.230 nan 0.000 0.438 99 R N 0.764 121.273 120.500 0.014 0.000 2.960 99 R HA 0.707 5.047 4.340 -0.000 0.000 0.249 99 R C -1.107 175.236 176.300 0.072 0.000 1.192 99 R CA -0.957 55.119 56.100 -0.040 0.000 1.035 99 R CB 2.086 32.225 30.300 -0.268 0.000 1.234 99 R HN 0.558 nan 8.270 nan 0.000 0.493 100 E N 0.941 121.144 120.200 0.004 0.000 2.406 100 E HA 0.059 4.409 4.350 -0.000 0.000 0.297 100 E C -1.634 174.958 176.600 -0.013 0.000 0.917 100 E CA -0.490 55.931 56.400 0.035 0.000 0.795 100 E CB 1.353 31.113 29.700 0.100 0.000 1.285 100 E HN 0.444 nan 8.360 nan 0.000 0.400 101 N N 4.484 123.165 118.700 -0.031 0.000 2.671 101 N HA 0.051 4.791 4.740 -0.000 0.000 0.274 101 N C -0.879 174.631 175.510 -0.001 0.000 1.188 101 N CA 0.194 53.231 53.050 -0.022 0.000 1.065 101 N CB 0.150 38.620 38.487 -0.029 0.000 1.415 101 N HN 0.403 nan 8.380 nan 0.000 0.511 115 G N 1.538 110.344 108.800 0.010 0.000 2.667 115 G HA2 0.180 4.140 3.960 -0.000 0.000 0.209 115 G HA3 0.180 4.140 3.960 -0.000 0.000 0.209 115 G C 0.653 175.557 174.900 0.008 0.000 1.963 115 G CA -0.208 44.896 45.100 0.007 0.000 0.728 115 G HN 0.363 nan 8.290 nan 0.000 0.807 116 M N 1.134 120.738 119.600 0.007 0.000 2.495 116 M HA 0.305 4.785 4.480 -0.000 0.000 0.237 116 M C 1.035 177.345 176.300 0.016 0.000 1.131 116 M CA -0.177 55.128 55.300 0.009 0.000 1.032 116 M CB -0.360 32.242 32.600 0.004 0.000 1.513 116 M HN 0.269 nan 8.290 nan 0.000 0.488 117 R N 1.167 121.677 120.500 0.017 0.000 2.389 117 R HA 0.374 4.714 4.340 -0.000 0.000 0.295 117 R C 0.313 176.631 176.300 0.030 0.000 1.075 117 R CA 0.717 56.829 56.100 0.020 0.000 1.005 117 R CB 0.434 30.743 30.300 0.016 0.000 0.987 117 R HN 0.280 nan 8.270 nan 0.000 0.452 118 A N 3.051 125.893 122.820 0.037 0.000 2.610 118 A HA -0.231 4.089 4.320 -0.000 0.000 0.299 118 A C 1.012 178.641 177.584 0.076 0.000 1.487 118 A CA 0.935 53.005 52.037 0.056 0.000 0.743 118 A CB -1.809 17.219 19.000 0.046 0.000 1.070 118 A HN 1.026 nan 8.150 nan 0.000 0.439 119 A N -0.429 122.437 122.820 0.078 0.000 2.167 119 A HA 0.366 4.686 4.320 -0.000 0.000 0.214 119 A C 0.645 178.281 177.584 0.087 0.000 1.151 119 A CA 0.694 52.770 52.037 0.065 0.000 0.735 119 A CB -0.166 18.856 19.000 0.036 0.000 0.802 119 A HN 1.631 nan 8.150 nan 0.000 0.467 120 F N 1.821 121.763 119.950 -0.013 0.000 2.546 120 F HA 0.354 4.881 4.527 -0.000 0.000 0.388 120 F C 1.230 177.026 175.800 -0.007 0.000 1.051 120 F CA -0.056 57.931 58.000 -0.021 0.000 1.130 120 F CB -0.009 38.982 39.000 -0.015 0.000 1.044 120 F HN 0.168 nan 8.300 nan 0.000 0.553 121 G N 5.925 114.541 108.800 -0.307 0.000 2.684 121 G HA2 0.233 4.193 3.960 -0.000 0.000 0.255 121 G HA3 0.233 4.193 3.960 -0.000 0.000 0.255 121 G C -0.820 174.013 174.900 -0.111 0.000 1.219 121 G CA -0.856 44.140 45.100 -0.173 0.000 0.901 121 G HN 0.811 nan 8.290 nan 0.000 0.548 122 K N -0.990 119.400 120.400 -0.017 0.000 2.087 122 K HA 0.507 4.827 4.320 -0.000 0.000 0.255 122 K C -0.775 175.839 176.600 0.024 0.000 0.988 122 K CA -0.940 55.371 56.287 0.040 0.000 0.915 122 K CB 1.405 33.935 32.500 0.052 0.000 1.043 122 K HN 0.113 nan 8.250 nan 0.000 0.457 123 I N 2.611 123.218 120.570 0.063 0.000 2.587 123 I HA -0.116 4.054 4.170 -0.000 0.000 0.284 123 I C 0.924 177.051 176.117 0.018 0.000 1.134 123 I CA 0.189 61.523 61.300 0.056 0.000 1.410 123 I CB 1.220 39.271 38.000 0.086 0.000 1.392 123 I HN 0.680 nan 8.210 nan 0.000 0.545 124 V N 3.121 123.025 119.914 -0.017 0.000 3.612 124 V HA 0.798 4.918 4.120 -0.000 0.000 0.268 124 V C 0.652 176.692 176.094 -0.090 0.000 1.365 124 V CA 0.707 62.985 62.300 -0.037 0.000 1.044 124 V CB -0.086 31.723 31.823 -0.023 0.000 0.820 124 V HN 0.829 nan 8.190 nan 0.000 0.444 125 G N 0.320 109.029 108.800 -0.151 0.000 2.341 125 G HA2 0.539 4.499 3.960 -0.000 0.000 0.299 125 G HA3 0.539 4.499 3.960 -0.000 0.000 0.299 125 G C -0.825 173.894 174.900 -0.301 0.000 1.274 125 G CA 0.226 45.170 45.100 -0.260 0.000 0.853 125 G HN 0.838 nan 8.290 nan 0.000 0.493 126 T N -2.648 111.622 114.554 -0.473 0.000 2.896 126 T HA 0.956 5.306 4.350 -0.000 0.000 0.297 126 T C -0.337 174.221 174.700 -0.237 0.000 1.108 126 T CA 0.077 61.990 62.100 -0.310 0.000 1.004 126 T CB 1.860 70.558 68.868 -0.285 0.000 1.159 126 T HN 2.290 nan 8.240 nan 0.000 0.499 127 A N 0.645 123.405 122.820 -0.099 0.000 2.587 127 A HA 0.950 5.270 4.320 -0.000 0.000 0.293 127 A C -0.791 176.798 177.584 0.008 0.000 1.087 127 A CA -0.809 51.210 52.037 -0.030 0.000 0.692 127 A CB 1.286 20.281 19.000 -0.009 0.000 1.291 127 A HN 1.659 nan 8.150 nan 0.000 0.407 128 A N 1.100 123.932 122.820 0.020 0.000 2.288 128 A HA 0.686 5.006 4.320 -0.000 0.000 0.320 128 A C -0.020 177.593 177.584 0.049 0.000 1.217 128 A CA -0.583 51.478 52.037 0.040 0.000 0.840 128 A CB 0.438 19.447 19.000 0.015 0.000 1.179 128 A HN 0.723 nan 8.150 nan 0.000 0.504 129 R N 1.437 121.980 120.500 0.073 0.000 2.265 129 R HA 0.478 4.818 4.340 -0.000 0.000 0.314 129 R C -1.190 175.138 176.300 0.046 0.000 1.053 129 R CA -0.197 55.939 56.100 0.059 0.000 0.931 129 R CB 1.206 31.546 30.300 0.067 0.000 1.024 129 R HN 0.433 nan 8.270 nan 0.000 0.457 130 V N 4.361 124.291 119.914 0.028 0.000 2.525 130 V HA 0.145 4.265 4.120 -0.000 0.000 0.299 130 V C -0.231 175.870 176.094 0.012 0.000 1.034 130 V CA -0.988 61.321 62.300 0.014 0.000 0.863 130 V CB 1.791 33.611 31.823 -0.006 0.000 0.999 130 V HN 0.645 nan 8.190 nan 0.000 0.423 131 Q N 2.382 122.189 119.800 0.012 0.000 2.312 131 Q HA 0.593 4.933 4.340 -0.000 0.000 0.236 131 Q C 0.414 176.416 176.000 0.003 0.000 0.965 131 Q CA -0.298 55.511 55.803 0.009 0.000 0.894 131 Q CB 1.377 30.122 28.738 0.011 0.000 1.225 131 Q HN 0.885 nan 8.270 nan 0.000 0.478 132 A N 0.090 122.911 122.820 0.001 0.000 2.498 132 A HA 0.424 4.744 4.320 -0.000 0.000 0.239 132 A C 1.178 178.761 177.584 -0.002 0.000 1.068 132 A CA 0.818 52.853 52.037 -0.003 0.000 0.766 132 A CB -0.465 18.533 19.000 -0.004 0.000 1.003 132 A HN 0.983 nan 8.150 nan 0.000 0.497 133 G N 1.065 109.861 108.800 -0.006 0.000 2.199 133 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.254 133 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.254 133 G C 0.120 175.019 174.900 -0.001 0.000 0.982 133 G CA 0.492 45.591 45.100 -0.002 0.000 0.632 133 G HN 0.876 nan 8.290 nan 0.000 0.529 134 E N 0.571 120.768 120.200 -0.004 0.000 2.374 134 E HA 0.384 4.734 4.350 -0.000 0.000 0.260 134 E C 0.182 176.771 176.600 -0.017 0.000 1.101 134 E CA -0.219 56.178 56.400 -0.005 0.000 0.907 134 E CB 0.382 30.080 29.700 -0.003 0.000 1.014 134 E HN 0.536 nan 8.360 nan 0.000 0.427 135 Q N 1.833 121.624 119.800 -0.015 0.000 2.349 135 Q HA 0.112 4.452 4.340 -0.000 0.000 0.254 135 Q C 0.344 176.301 176.000 -0.072 0.000 0.980 135 Q CA -0.265 55.520 55.803 -0.030 0.000 0.924 135 Q CB 1.174 29.913 28.738 0.000 0.000 1.209 135 Q HN 0.407 nan 8.270 nan 0.000 0.445 136 L N 2.685 123.828 121.223 -0.133 0.000 2.102 136 L HA 0.220 4.560 4.340 -0.000 0.000 0.202 136 L C -0.396 176.200 176.870 -0.456 0.000 1.076 136 L CA 1.659 56.327 54.840 -0.287 0.000 0.761 136 L CB 0.364 42.238 42.059 -0.308 0.000 0.921 136 L HN 0.471 nan 8.230 nan 0.000 0.444 137 F N -1.178 118.661 119.950 -0.184 0.000 2.538 137 F HA 0.554 5.081 4.527 -0.000 0.000 0.325 137 F C -0.186 175.536 175.800 -0.129 0.000 1.066 137 F CA -0.731 57.157 58.000 -0.186 0.000 0.946 137 F CB 2.028 40.771 39.000 -0.427 0.000 1.199 137 F HN -0.402 nan 8.300 nan 0.000 0.473 138 T N 1.834 116.547 114.554 0.266 0.000 3.293 138 T HA 0.625 4.975 4.350 -0.000 0.000 0.320 138 T C -0.953 173.761 174.700 0.023 0.000 0.995 138 T CA -0.642 61.523 62.100 0.109 0.000 1.041 138 T CB 1.257 70.125 68.868 0.000 0.000 1.058 138 T HN 0.733 nan 8.240 nan 0.000 0.453 139 A N 2.883 125.685 122.820 -0.031 0.000 2.311 139 A HA 0.931 5.251 4.320 -0.000 0.000 0.334 139 A C -1.634 175.622 177.584 -0.547 0.000 1.139 139 A CA -0.708 51.231 52.037 -0.164 0.000 0.830 139 A CB 0.930 19.841 19.000 -0.148 0.000 1.234 139 A HN 0.800 nan 8.150 nan 0.000 0.483 140 Y N -0.152 120.084 120.300 -0.107 0.000 2.331 140 Y HA 0.506 5.056 4.550 -0.000 0.000 0.326 140 Y C 0.314 175.932 175.900 -0.471 0.000 1.020 140 Y CA -0.648 57.303 58.100 -0.248 0.000 1.136 140 Y CB 1.867 40.126 38.460 -0.335 0.000 1.157 140 Y HN 1.021 nan 8.280 nan 0.000 0.444 141 C N 0.688 119.968 119.300 -0.034 0.000 3.318 141 C HA 0.642 5.102 4.460 -0.000 0.000 0.329 141 C C -1.012 174.158 174.990 0.300 0.000 1.449 141 C CA -1.048 58.032 59.018 0.103 0.000 1.397 141 C CB 1.647 29.414 27.740 0.045 0.000 1.810 141 C HN 0.787 nan 8.230 nan 0.000 0.449 142 N N 0.627 119.497 118.700 0.282 0.000 2.495 142 N HA 0.320 5.060 4.740 -0.000 0.000 0.280 142 N C 1.335 176.916 175.510 0.118 0.000 1.168 142 N CA -0.345 52.828 53.050 0.205 0.000 0.978 142 N CB 1.744 40.332 38.487 0.169 0.000 1.191 142 N HN 0.657 nan 8.380 nan 0.000 0.497 143 V N 1.352 121.319 119.914 0.087 0.000 2.370 143 V HA -0.314 3.806 4.120 -0.000 0.000 0.252 143 V C 2.181 178.294 176.094 0.032 0.000 1.068 143 V CA 2.172 64.503 62.300 0.051 0.000 1.061 143 V CB -0.938 30.909 31.823 0.041 0.000 0.656 143 V HN 0.778 nan 8.190 nan 0.000 0.455 144 E N 0.379 120.606 120.200 0.045 0.000 2.204 144 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 144 E C 1.094 177.720 176.600 0.043 0.000 0.989 144 E CA 1.484 57.907 56.400 0.038 0.000 0.824 144 E CB -0.267 29.464 29.700 0.053 0.000 0.756 144 E HN 0.575 nan 8.360 nan 0.000 0.477 145 D N 0.385 120.827 120.400 0.070 0.000 2.363 145 D HA 0.199 4.838 4.640 -0.000 0.000 0.214 145 D C 1.424 177.725 176.300 0.001 0.000 1.093 145 D CA 0.525 54.590 54.000 0.108 0.000 0.837 145 D CB 0.639 41.517 40.800 0.129 0.000 0.948 145 D HN 0.287 nan 8.370 nan 0.000 0.507 146 A N 1.033 123.829 122.820 -0.041 0.000 1.972 146 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 146 A C 1.969 179.473 177.584 -0.134 0.000 1.169 146 A CA 1.156 53.147 52.037 -0.076 0.000 0.635 146 A CB -0.073 18.900 19.000 -0.045 0.000 0.810 146 A HN -0.017 nan 8.150 nan 0.000 0.446 147 E N -0.453 119.625 120.200 -0.203 0.000 2.347 147 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 147 E C 1.591 178.033 176.600 -0.262 0.000 1.008 147 E CA 0.698 56.950 56.400 -0.247 0.000 0.852 147 E CB -0.356 29.172 29.700 -0.286 0.000 0.783 147 E HN 0.743 nan 8.360 nan 0.000 0.505 148 H N -0.397 118.625 119.070 -0.080 0.000 2.415 148 H HA 0.031 4.587 4.556 -0.000 0.000 0.297 148 H C 2.202 177.453 175.328 -0.128 0.000 1.048 148 H CA 0.734 56.745 56.048 -0.063 0.000 1.365 148 H CB -0.293 29.390 29.762 -0.132 0.000 1.421 148 H HN 0.009 nan 8.280 nan 0.000 0.533 149 V N 1.474 121.303 119.914 -0.142 0.000 2.548 149 V HA -0.164 3.956 4.120 -0.000 0.000 0.249 149 V C 1.930 177.725 176.094 -0.498 0.000 1.055 149 V CA 1.529 63.589 62.300 -0.400 0.000 1.065 149 V CB -0.228 31.320 31.823 -0.457 0.000 0.681 149 V HN 0.244 nan 8.190 nan 0.000 0.462 150 K N -0.380 119.856 120.400 -0.274 0.000 2.211 150 K HA -0.175 4.145 4.320 -0.000 0.000 0.203 150 K C 2.067 178.583 176.600 -0.139 0.000 1.050 150 K CA 1.508 57.696 56.287 -0.165 0.000 0.945 150 K CB -0.031 32.417 32.500 -0.086 0.000 0.732 150 K HN 0.391 nan 8.250 nan 0.000 0.451 151 E N 0.813 120.919 120.200 -0.156 0.000 2.158 151 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 151 E C 1.671 178.088 176.600 -0.304 0.000 0.982 151 E CA 0.925 57.200 56.400 -0.207 0.000 0.823 151 E CB -0.008 29.592 29.700 -0.167 0.000 0.766 151 E HN 0.253 nan 8.360 nan 0.000 0.468 152 A N -0.056 122.623 122.820 -0.235 0.000 1.902 152 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 152 A C 2.162 179.681 177.584 -0.110 0.000 1.181 152 A CA 1.145 53.057 52.037 -0.208 0.000 0.623 152 A CB -0.923 17.948 19.000 -0.215 0.000 0.818 152 A HN 0.400 nan 8.150 nan 0.000 0.443 153 F N -1.009 118.792 119.950 -0.249 0.000 2.325 153 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 153 F C 2.655 178.217 175.800 -0.396 0.000 1.090 153 F CA 0.749 58.603 58.000 -0.243 0.000 1.392 153 F CB -0.046 38.887 39.000 -0.111 0.000 1.053 153 F HN 0.196 nan 8.300 nan 0.000 0.521 154 R N 1.086 121.404 120.500 -0.303 0.000 2.115 154 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 154 R C 2.071 177.886 176.300 -0.808 0.000 1.111 154 R CA 1.010 56.635 56.100 -0.791 0.000 0.976 154 R CB -0.076 29.975 30.300 -0.414 0.000 0.870 154 R HN 0.260 nan 8.270 nan 0.000 0.445 155 R N -0.636 119.602 120.500 -0.438 0.000 2.127 155 R HA 0.061 4.401 4.340 -0.000 0.000 0.217 155 R C 2.217 178.381 176.300 -0.227 0.000 1.074 155 R CA 0.942 56.857 56.100 -0.308 0.000 0.991 155 R CB -0.072 30.073 30.300 -0.259 0.000 0.895 155 R HN 0.149 nan 8.270 nan 0.000 0.450 156 A N 1.230 123.927 122.820 -0.205 0.000 1.898 156 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 156 A C 1.886 179.477 177.584 0.011 0.000 1.181 156 A CA 1.143 53.114 52.037 -0.110 0.000 0.620 156 A CB -0.609 18.282 19.000 -0.183 0.000 0.819 156 A HN 0.532 nan 8.150 nan 0.000 0.442 157 Y N -0.370 119.931 120.300 0.001 0.000 2.616 157 Y HA 0.109 4.659 4.550 -0.000 0.000 0.296 157 Y C 1.351 177.254 175.900 0.005 0.000 1.154 157 Y CA 0.252 58.356 58.100 0.007 0.000 1.325 157 Y CB -1.066 37.395 38.460 0.001 0.000 1.007 157 Y HN 0.225 nan 8.280 nan 0.000 0.542 158 N N 1.025 119.857 118.700 0.220 0.000 2.463 158 N HA -0.028 4.712 4.740 -0.000 0.000 0.181 158 N C 0.622 176.189 175.510 0.094 0.000 1.078 158 N CA 0.521 53.676 53.050 0.174 0.000 0.902 158 N CB 0.061 38.579 38.487 0.052 0.000 0.970 158 N HN 0.537 nan 8.380 nan 0.000 0.451 159 K N 0.634 121.080 120.400 0.077 0.000 2.440 159 K HA 0.265 4.585 4.320 -0.000 0.000 0.206 159 K C 0.214 176.854 176.600 0.067 0.000 1.025 159 K CA 0.031 56.351 56.287 0.055 0.000 1.135 159 K CB 0.700 33.217 32.500 0.029 0.000 0.856 159 K HN 0.202 nan 8.250 nan 0.000 0.502 160 I N -4.149 116.474 120.570 0.087 0.000 2.828 160 I HA 0.318 4.487 4.170 -0.000 0.000 0.302 160 I C 0.883 177.035 176.117 0.059 0.000 1.101 160 I CA -0.935 60.410 61.300 0.074 0.000 1.031 160 I CB 2.021 40.071 38.000 0.084 0.000 1.231 160 I HN -0.258 nan 8.210 nan 0.000 0.427 161 T N 1.788 116.368 114.554 0.043 0.000 2.665 161 T HA -0.024 4.326 4.350 -0.000 0.000 0.268 161 T C -1.166 173.541 174.700 0.012 0.000 1.035 161 T CA 1.572 63.689 62.100 0.029 0.000 1.151 161 T CB -1.353 67.533 68.868 0.030 0.000 0.862 161 T HN 0.644 nan 8.240 nan 0.000 0.438 162 P HA 0.406 nan 4.420 nan 0.000 0.278 162 P C -0.709 176.559 177.300 -0.052 0.000 1.266 162 P CA -0.289 62.799 63.100 -0.020 0.000 0.807 162 P CB 0.923 32.613 31.700 -0.016 0.000 1.094 163 S N -0.422 115.226 115.700 -0.087 0.000 2.601 163 S HA 0.411 4.881 4.470 -0.000 0.000 0.271 163 S C 0.083 174.584 174.600 -0.165 0.000 1.305 163 S CA -0.250 57.847 58.200 -0.171 0.000 1.022 163 S CB 0.080 63.190 63.200 -0.150 0.000 0.940 163 S HN 0.525 nan 8.310 nan 0.000 0.525 164 C N 1.200 120.339 119.300 -0.269 0.000 3.154 164 C HA 0.657 5.117 4.460 -0.000 0.000 0.312 164 C C -0.177 174.741 174.990 -0.120 0.000 1.349 164 C CA -1.093 57.838 59.018 -0.144 0.000 1.518 164 C CB 1.531 29.249 27.740 -0.036 0.000 1.934 164 C HN 0.828 nan 8.230 nan 0.000 0.462 165 R N 0.672 121.157 120.500 -0.025 0.000 2.637 165 R HA 0.680 5.020 4.340 -0.000 0.000 0.291 165 R C -1.316 175.029 176.300 0.075 0.000 0.963 165 R CA -0.438 55.671 56.100 0.016 0.000 0.901 165 R CB 1.356 31.661 30.300 0.008 0.000 1.160 165 R HN 0.604 nan 8.270 nan 0.000 0.457 166 I N 2.925 123.568 120.570 0.122 0.000 2.361 166 I HA 0.211 4.381 4.170 -0.000 0.000 0.282 166 I C -0.020 176.172 176.117 0.125 0.000 1.075 166 I CA -0.320 61.088 61.300 0.179 0.000 1.205 166 I CB 0.750 38.893 38.000 0.239 0.000 1.406 166 I HN 0.310 nan 8.210 nan 0.000 0.481 167 K N 5.452 125.914 120.400 0.104 0.000 2.156 167 K HA 0.534 4.854 4.320 -0.000 0.000 0.271 167 K C -0.930 175.716 176.600 0.077 0.000 0.995 167 K CA -0.541 55.790 56.287 0.074 0.000 0.890 167 K CB 1.750 34.281 32.500 0.051 0.000 1.073 167 K HN 0.262 nan 8.250 nan 0.000 0.454 168 V N 4.210 124.159 119.914 0.058 0.000 2.364 168 V HA 0.074 4.194 4.120 -0.000 0.000 0.272 168 V C 0.751 176.874 176.094 0.047 0.000 1.036 168 V CA -0.241 62.089 62.300 0.049 0.000 0.880 168 V CB 1.044 32.890 31.823 0.039 0.000 0.991 168 V HN 0.904 nan 8.190 nan 0.000 0.460 169 E N 4.096 124.326 120.200 0.051 0.000 2.452 169 E HA 0.133 4.483 4.350 -0.000 0.000 0.197 169 E C 0.714 177.355 176.600 0.067 0.000 1.022 169 E CA 0.575 57.010 56.400 0.058 0.000 0.890 169 E CB 0.349 30.087 29.700 0.064 0.000 0.918 169 E HN 0.617 nan 8.360 nan 0.000 0.496 170 R N -0.672 119.870 120.500 0.070 0.000 2.818 170 R HA 0.457 4.797 4.340 -0.000 0.000 0.258 170 R C -0.876 175.465 176.300 0.067 0.000 1.797 170 R CA 0.064 56.210 56.100 0.078 0.000 1.532 170 R CB 1.433 31.800 30.300 0.111 0.000 1.413 170 R HN 0.018 nan 8.270 nan 0.000 0.622 171 G N 1.112 109.943 108.800 0.051 0.000 3.025 171 G HA2 0.082 4.042 3.960 -0.000 0.000 0.305 171 G HA3 0.082 4.042 3.960 -0.000 0.000 0.305 171 G C 0.168 175.087 174.900 0.033 0.000 1.568 171 G CA -0.380 44.745 45.100 0.043 0.000 0.916 171 G HN 0.174 nan 8.290 nan 0.000 0.502 172 E N 0.628 120.848 120.200 0.033 0.000 2.481 172 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 172 E C 0.190 176.803 176.600 0.022 0.000 1.047 172 E CA 0.336 56.752 56.400 0.026 0.000 0.867 172 E CB 0.708 30.424 29.700 0.026 0.000 0.858 172 E HN 0.559 nan 8.360 nan 0.000 0.513 173 E N 1.174 121.388 120.200 0.023 0.000 1.856 173 E HA 0.258 4.608 4.350 -0.000 0.000 0.263 173 E C -0.398 176.209 176.600 0.011 0.000 1.137 173 E CA -0.073 56.338 56.400 0.018 0.000 1.007 173 E CB 0.097 29.810 29.700 0.021 0.000 1.117 173 E HN -0.047 nan 8.360 nan 0.000 0.438 174 L N 0.000 121.229 121.223 0.009 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.843 54.840 0.005 0.000 0.813 174 L CB 0.000 42.063 42.059 0.007 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502