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 3ccu_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.704 174.700 0.007 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 2 D N 2.226 122.633 120.400 0.012 0.000 2.469 2 D HA 0.433 5.073 4.640 -0.000 0.000 0.251 2 D C 0.435 176.759 176.300 0.041 0.000 1.173 2 D CA -0.857 53.156 54.000 0.021 0.000 0.882 2 D CB 0.992 41.801 40.800 0.014 0.000 1.129 2 D HN 0.598 nan 8.370 nan 0.000 0.549 3 L N 2.563 123.829 121.223 0.072 0.000 2.667 3 L HA 0.084 4.424 4.340 -0.000 0.000 0.232 3 L C 2.078 179.048 176.870 0.167 0.000 1.138 3 L CA -0.019 54.911 54.840 0.151 0.000 0.921 3 L CB -0.041 42.182 42.059 0.273 0.000 1.180 3 L HN 0.315 nan 8.230 nan 0.000 0.487 4 S N 0.482 116.226 115.700 0.073 0.000 2.399 4 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 4 S C 2.182 176.815 174.600 0.055 0.000 1.022 4 S CA 0.980 59.203 58.200 0.038 0.000 0.983 4 S CB -0.213 62.994 63.200 0.011 0.000 0.803 4 S HN 0.395 nan 8.310 nan 0.000 0.480 5 A N 1.651 124.509 122.820 0.062 0.000 1.873 5 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 5 A C 2.315 179.952 177.584 0.089 0.000 1.186 5 A CA 1.637 53.708 52.037 0.056 0.000 0.616 5 A CB -0.898 18.126 19.000 0.040 0.000 0.823 5 A HN 0.518 nan 8.150 nan 0.000 0.442 6 Q N -0.001 119.881 119.800 0.137 0.000 2.124 6 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 6 Q C 2.037 178.245 176.000 0.348 0.000 0.977 6 Q CA 1.461 57.382 55.803 0.195 0.000 0.850 6 Q CB -0.144 28.679 28.738 0.141 0.000 0.901 6 Q HN 0.430 nan 8.270 nan 0.000 0.429 7 K N 0.316 120.902 120.400 0.311 0.000 2.103 7 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 7 K C 1.993 178.625 176.600 0.053 0.000 1.048 7 K CA 1.258 57.578 56.287 0.055 0.000 0.930 7 K CB -0.203 32.198 32.500 -0.165 0.000 0.716 7 K HN 0.212 nan 8.250 nan 0.000 0.444 8 R N 0.840 121.374 120.500 0.058 0.000 2.073 8 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 8 R C 2.391 178.725 176.300 0.057 0.000 1.120 8 R CA 0.780 56.904 56.100 0.040 0.000 0.967 8 R CB -0.116 30.202 30.300 0.030 0.000 0.862 8 R HN 0.084 nan 8.270 nan 0.000 0.436 9 L N 0.278 121.548 121.223 0.079 0.000 2.056 9 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 9 L C 2.754 179.677 176.870 0.087 0.000 1.078 9 L CA 1.200 56.083 54.840 0.070 0.000 0.749 9 L CB -0.592 41.505 42.059 0.062 0.000 0.901 9 L HN 0.290 nan 8.230 nan 0.000 0.433 10 A N 0.235 123.142 122.820 0.144 0.000 1.940 10 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 10 A C 2.534 180.186 177.584 0.115 0.000 1.176 10 A CA 1.786 53.925 52.037 0.170 0.000 0.631 10 A CB -0.671 18.539 19.000 0.351 0.000 0.814 10 A HN 0.408 nan 8.150 nan 0.000 0.446 11 A N -0.264 122.606 122.820 0.083 0.000 1.933 11 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 11 A C 1.847 179.456 177.584 0.043 0.000 1.175 11 A CA 2.172 54.238 52.037 0.049 0.000 0.628 11 A CB -0.612 18.403 19.000 0.024 0.000 0.814 11 A HN 0.579 nan 8.150 nan 0.000 0.444 12 D N -1.176 119.249 120.400 0.042 0.000 2.162 12 D HA -0.057 4.583 4.640 -0.000 0.000 0.203 12 D C 1.760 178.081 176.300 0.036 0.000 0.967 12 D CA 1.099 55.119 54.000 0.033 0.000 0.840 12 D CB 0.058 40.876 40.800 0.029 0.000 0.972 12 D HN 0.111 nan 8.370 nan 0.000 0.482 13 V N 0.449 120.390 119.914 0.045 0.000 2.270 13 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 13 V C 2.396 178.516 176.094 0.043 0.000 1.043 13 V CA 1.341 63.666 62.300 0.043 0.000 1.014 13 V CB -0.412 31.440 31.823 0.049 0.000 0.645 13 V HN 0.322 nan 8.190 nan 0.000 0.447 14 L N -0.352 120.904 121.223 0.055 0.000 2.465 14 L HA 0.033 4.373 4.340 -0.000 0.000 0.224 14 L C 0.872 177.766 176.870 0.039 0.000 1.145 14 L CA 0.786 55.658 54.840 0.052 0.000 0.834 14 L CB -0.614 41.487 42.059 0.070 0.000 0.944 14 L HN 0.480 nan 8.230 nan 0.000 0.451 15 D N 0.171 120.592 120.400 0.035 0.000 2.828 15 D HA -0.157 4.483 4.640 -0.000 0.000 0.241 15 D C -0.973 175.342 176.300 0.024 0.000 1.142 15 D CA 0.279 54.295 54.000 0.026 0.000 0.755 15 D CB -0.458 40.355 40.800 0.021 0.000 1.014 15 D HN -0.034 nan 8.370 nan 0.000 0.420 16 V N 0.004 119.934 119.914 0.027 0.000 3.147 16 V HA 0.799 4.919 4.120 -0.000 0.000 0.306 16 V C 1.236 177.340 176.094 0.018 0.000 1.209 16 V CA -0.656 61.658 62.300 0.023 0.000 1.023 16 V CB 2.117 33.958 31.823 0.031 0.000 1.059 16 V HN 0.375 nan 8.190 nan 0.000 0.435 17 G N 0.813 109.619 108.800 0.011 0.000 2.432 17 G HA2 0.224 4.184 3.960 -0.000 0.000 0.239 17 G HA3 0.224 4.184 3.960 -0.000 0.000 0.239 17 G C 0.622 175.520 174.900 -0.003 0.000 1.291 17 G CA -0.159 44.943 45.100 0.004 0.000 0.863 17 G HN 0.869 nan 8.290 nan 0.000 0.560 18 K N 1.375 121.767 120.400 -0.013 0.000 2.160 18 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 18 K C 1.873 178.442 176.600 -0.051 0.000 1.047 18 K CA 1.368 57.633 56.287 -0.036 0.000 0.930 18 K CB 0.005 32.481 32.500 -0.041 0.000 0.720 18 K HN 0.450 nan 8.250 nan 0.000 0.450 19 N N 0.741 119.422 118.700 -0.032 0.000 2.573 19 N HA -0.094 4.646 4.740 -0.000 0.000 0.187 19 N C 1.146 176.649 175.510 -0.012 0.000 1.107 19 N CA 0.758 53.791 53.050 -0.028 0.000 0.918 19 N CB 0.154 38.631 38.487 -0.017 0.000 0.966 19 N HN 0.242 nan 8.380 nan 0.000 0.448 20 R N 0.313 120.811 120.500 -0.003 0.000 2.365 20 R HA 0.105 4.445 4.340 -0.000 0.000 0.223 20 R C 0.430 176.759 176.300 0.048 0.000 0.899 20 R CA -0.115 55.998 56.100 0.022 0.000 1.059 20 R CB 0.764 31.076 30.300 0.020 0.000 1.086 20 R HN -0.021 nan 8.270 nan 0.000 0.522 21 V N -0.540 119.383 119.914 0.016 0.000 2.583 21 V HA 0.279 4.399 4.120 -0.000 0.000 0.287 21 V C -1.001 175.127 176.094 0.057 0.000 1.051 21 V CA -0.618 61.711 62.300 0.047 0.000 1.010 21 V CB 0.958 32.779 31.823 -0.003 0.000 0.988 21 V HN 0.299 nan 8.190 nan 0.000 0.478 22 W N 6.975 128.273 121.300 -0.004 0.000 2.587 22 W HA 0.731 5.391 4.660 0.000 0.000 0.324 22 W C -1.696 174.995 176.519 0.287 0.000 1.040 22 W CA -1.174 56.194 57.345 0.038 0.000 1.222 22 W CB 1.806 31.296 29.460 0.048 0.000 1.381 22 W HN 0.528 nan 8.180 nan 0.000 0.483 23 F N 5.707 125.313 119.950 -0.572 0.000 2.444 23 F HA 0.216 4.743 4.527 -0.000 0.000 0.342 23 F C 0.609 175.659 175.800 -1.249 0.000 1.121 23 F CA -1.811 55.805 58.000 -0.639 0.000 0.997 23 F CB 0.971 39.764 39.000 -0.345 0.000 1.130 23 F HN 0.337 nan 8.300 nan 0.000 0.454 24 N N 5.440 123.515 118.700 -1.043 0.000 2.440 24 N HA 0.012 4.752 4.740 -0.000 0.000 0.265 24 N C -1.803 173.456 175.510 -0.417 0.000 1.239 24 N CA -0.866 51.630 53.050 -0.923 0.000 0.909 24 N CB 1.287 39.579 38.487 -0.326 0.000 1.066 24 N HN 0.210 nan 8.380 nan 0.000 0.474 25 P HA -0.109 nan 4.420 nan 0.000 0.218 25 P C 0.060 177.312 177.300 -0.081 0.000 1.146 25 P CA 1.352 64.369 63.100 -0.138 0.000 0.813 25 P CB 0.276 31.941 31.700 -0.059 0.000 0.778 26 E N -1.286 118.874 120.200 -0.066 0.000 2.474 26 E HA 0.103 4.453 4.350 -0.000 0.000 0.195 26 E C 1.001 177.571 176.600 -0.050 0.000 1.039 26 E CA 0.040 56.418 56.400 -0.036 0.000 0.881 26 E CB 0.136 29.834 29.700 -0.002 0.000 0.970 26 E HN 0.256 nan 8.360 nan 0.000 0.486 27 R N 0.268 120.715 120.500 -0.087 0.000 2.629 27 R HA 0.163 4.503 4.340 -0.000 0.000 0.386 27 R C 1.102 177.330 176.300 -0.120 0.000 1.071 27 R CA -0.044 55.998 56.100 -0.096 0.000 1.104 27 R CB 0.422 30.659 30.300 -0.105 0.000 1.370 27 R HN 0.144 nan 8.270 nan 0.000 0.574 28 Q N 0.292 120.033 119.800 -0.099 0.000 2.112 28 Q HA -0.146 4.194 4.340 -0.000 0.000 0.206 28 Q C 2.047 178.000 176.000 -0.079 0.000 0.987 28 Q CA 1.944 57.696 55.803 -0.084 0.000 0.858 28 Q CB -0.133 28.577 28.738 -0.046 0.000 0.905 28 Q HN 0.446 nan 8.270 nan 0.000 0.420 29 G N 1.251 110.013 108.800 -0.062 0.000 2.418 29 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 29 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 29 G C 1.004 175.865 174.900 -0.065 0.000 1.158 29 G CA 1.075 46.143 45.100 -0.052 0.000 0.771 29 G HN 0.270 nan 8.290 nan 0.000 0.545 30 D N 0.530 120.883 120.400 -0.079 0.000 2.178 30 D HA -0.040 4.600 4.640 -0.000 0.000 0.202 30 D C 2.525 178.753 176.300 -0.120 0.000 0.974 30 D CA 0.540 54.489 54.000 -0.086 0.000 0.841 30 D CB 0.039 40.791 40.800 -0.081 0.000 0.953 30 D HN 0.385 nan 8.370 nan 0.000 0.478 31 I N 1.250 121.718 120.570 -0.171 0.000 2.439 31 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 31 I C 2.556 178.573 176.117 -0.166 0.000 1.139 31 I CA 0.403 61.550 61.300 -0.254 0.000 1.438 31 I CB -0.133 37.596 38.000 -0.451 0.000 1.085 31 I HN -0.118 nan 8.210 nan 0.000 0.427 32 A N 0.718 123.476 122.820 -0.105 0.000 1.933 32 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 32 A C 1.846 179.400 177.584 -0.050 0.000 1.175 32 A CA 1.847 53.849 52.037 -0.058 0.000 0.628 32 A CB -0.457 18.519 19.000 -0.040 0.000 0.814 32 A HN 0.332 nan 8.150 nan 0.000 0.444 33 D N 0.278 120.644 120.400 -0.057 0.000 2.347 33 D HA 0.134 4.774 4.640 -0.000 0.000 0.215 33 D C 0.901 177.172 176.300 -0.048 0.000 0.976 33 D CA 0.907 54.880 54.000 -0.045 0.000 0.884 33 D CB -0.319 40.455 40.800 -0.042 0.000 0.915 33 D HN 0.389 nan 8.370 nan 0.000 0.526 34 A N 1.406 124.185 122.820 -0.069 0.000 2.545 34 A HA 0.090 4.410 4.320 -0.000 0.000 0.297 34 A C 1.240 178.799 177.584 -0.042 0.000 1.340 34 A CA -0.149 51.848 52.037 -0.067 0.000 1.016 34 A CB -0.306 18.628 19.000 -0.109 0.000 1.122 34 A HN -0.028 nan 8.150 nan 0.000 0.537 35 I N 1.826 122.379 120.570 -0.028 0.000 2.429 35 I HA -0.021 4.149 4.170 -0.000 0.000 0.247 35 I C 1.813 177.925 176.117 -0.009 0.000 1.099 35 I CA 1.760 63.051 61.300 -0.015 0.000 1.422 35 I CB -1.403 36.590 38.000 -0.012 0.000 1.112 35 I HN 0.663 nan 8.210 nan 0.000 0.430 36 T N -1.588 112.960 114.554 -0.010 0.000 2.897 36 T HA 0.352 4.702 4.350 -0.000 0.000 0.278 36 T C 1.170 175.868 174.700 -0.003 0.000 0.981 36 T CA -0.547 61.551 62.100 -0.004 0.000 0.973 36 T CB 1.786 70.652 68.868 -0.004 0.000 1.092 36 T HN 0.019 nan 8.240 nan 0.000 0.543 37 R N -0.150 120.352 120.500 0.004 0.000 2.115 37 R HA -0.027 4.313 4.340 -0.000 0.000 0.230 37 R C 2.290 178.592 176.300 0.004 0.000 1.111 37 R CA 1.202 57.307 56.100 0.008 0.000 0.976 37 R CB -0.263 30.044 30.300 0.012 0.000 0.870 37 R HN 0.718 nan 8.270 nan 0.000 0.445 38 E N 0.806 121.006 120.200 0.000 0.000 2.106 38 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 38 E C 1.165 177.760 176.600 -0.009 0.000 0.984 38 E CA 1.310 57.709 56.400 -0.002 0.000 0.806 38 E CB -0.036 29.663 29.700 -0.003 0.000 0.750 38 E HN 0.163 nan 8.360 nan 0.000 0.458 39 D N -0.612 119.780 120.400 -0.015 0.000 2.144 39 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 39 D C 1.931 178.208 176.300 -0.037 0.000 0.984 39 D CA 0.967 54.951 54.000 -0.027 0.000 0.834 39 D CB -0.138 40.642 40.800 -0.033 0.000 0.955 39 D HN 0.107 nan 8.370 nan 0.000 0.465 40 V N 1.018 120.915 119.914 -0.029 0.000 2.307 40 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 40 V C 2.463 178.550 176.094 -0.012 0.000 1.045 40 V CA 1.506 63.787 62.300 -0.030 0.000 1.024 40 V CB -0.336 31.486 31.823 -0.001 0.000 0.651 40 V HN 0.125 nan 8.190 nan 0.000 0.449 41 R N -0.232 120.269 120.500 0.001 0.000 2.096 41 R HA -0.206 4.134 4.340 -0.000 0.000 0.235 41 R C 2.357 178.659 176.300 0.004 0.000 1.127 41 R CA 1.695 57.800 56.100 0.010 0.000 0.968 41 R CB -0.311 29.995 30.300 0.011 0.000 0.861 41 R HN 0.606 nan 8.270 nan 0.000 0.440 42 E N 0.896 121.092 120.200 -0.006 0.000 2.077 42 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 42 E C 1.906 178.499 176.600 -0.012 0.000 0.989 42 E CA 0.907 57.302 56.400 -0.009 0.000 0.800 42 E CB 0.060 29.751 29.700 -0.015 0.000 0.746 42 E HN 0.288 nan 8.360 nan 0.000 0.452 43 L N -0.022 121.185 121.223 -0.027 0.000 2.156 43 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 43 L C 2.379 179.248 176.870 -0.002 0.000 1.095 43 L CA 0.303 55.120 54.840 -0.038 0.000 0.770 43 L CB -0.074 41.926 42.059 -0.099 0.000 0.914 43 L HN 0.083 nan 8.230 nan 0.000 0.439 44 V N -0.249 119.674 119.914 0.015 0.000 2.343 44 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 44 V C 2.042 178.164 176.094 0.046 0.000 1.051 44 V CA 1.842 64.172 62.300 0.049 0.000 1.036 44 V CB -0.459 31.395 31.823 0.052 0.000 0.654 44 V HN 0.438 nan 8.190 nan 0.000 0.451 45 D N -0.068 120.349 120.400 0.028 0.000 2.178 45 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 45 D C 2.111 178.427 176.300 0.027 0.000 0.980 45 D CA 1.084 55.099 54.000 0.024 0.000 0.842 45 D CB -0.159 40.650 40.800 0.015 0.000 0.948 45 D HN 0.564 nan 8.370 nan 0.000 0.472 46 E N -0.353 119.862 120.200 0.025 0.000 2.418 46 E HA 0.090 4.440 4.350 -0.000 0.000 0.197 46 E C 1.328 177.959 176.600 0.052 0.000 1.026 46 E CA 0.471 56.887 56.400 0.027 0.000 0.862 46 E CB 0.182 29.890 29.700 0.013 0.000 0.799 46 E HN 0.312 nan 8.360 nan 0.000 0.518 47 G N 0.620 109.463 108.800 0.071 0.000 2.176 47 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.253 47 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.253 47 G C 1.089 176.114 174.900 0.208 0.000 0.979 47 G CA 0.397 45.568 45.100 0.118 0.000 0.641 47 G HN 0.429 nan 8.290 nan 0.000 0.530 48 A N -0.541 122.361 122.820 0.137 0.000 1.969 48 A HA 0.461 4.781 4.320 -0.000 0.000 0.218 48 A C 1.208 178.875 177.584 0.137 0.000 1.169 48 A CA 1.392 53.491 52.037 0.104 0.000 0.635 48 A CB -0.028 18.954 19.000 -0.030 0.000 0.810 48 A HN 0.825 nan 8.150 nan 0.000 0.445 49 I N -0.000 120.662 120.570 0.155 0.000 2.362 49 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 49 I C -0.565 175.745 176.117 0.323 0.000 0.994 49 I CA -0.227 61.222 61.300 0.248 0.000 1.158 49 I CB 1.577 39.643 38.000 0.109 0.000 1.315 49 I HN 0.317 nan 8.210 nan 0.000 0.451 50 Q N 3.877 123.954 119.800 0.462 0.000 2.456 50 Q HA 0.767 5.107 4.340 -0.000 0.000 0.283 50 Q C -1.089 175.057 176.000 0.243 0.000 1.084 50 Q CA -0.968 55.012 55.803 0.295 0.000 0.801 50 Q CB 2.986 31.847 28.738 0.206 0.000 1.434 50 Q HN 0.747 nan 8.270 nan 0.000 0.419 51 A N 1.518 124.413 122.820 0.126 0.000 2.292 51 A HA 0.548 4.868 4.320 -0.000 0.000 0.319 51 A C -0.725 176.881 177.584 0.036 0.000 1.206 51 A CA -0.441 51.648 52.037 0.087 0.000 0.835 51 A CB 0.793 19.829 19.000 0.061 0.000 1.164 51 A HN 0.561 nan 8.150 nan 0.000 0.505 52 K N 1.134 121.554 120.400 0.032 0.000 2.138 52 K HA 0.250 4.570 4.320 -0.000 0.000 0.251 52 K C -0.565 176.028 176.600 -0.011 0.000 1.015 52 K CA -0.152 56.128 56.287 -0.010 0.000 0.917 52 K CB 0.444 32.947 32.500 0.005 0.000 1.021 52 K HN 0.700 nan 8.250 nan 0.000 0.485 53 D N 2.084 122.468 120.400 -0.026 0.000 2.304 53 D HA 0.062 4.702 4.640 -0.000 0.000 0.250 53 D C -0.498 175.795 176.300 -0.011 0.000 1.107 53 D CA -0.131 53.858 54.000 -0.019 0.000 0.885 53 D CB 0.997 41.781 40.800 -0.026 0.000 1.192 53 D HN 0.384 nan 8.370 nan 0.000 0.436 54 K N 0.886 121.282 120.400 -0.006 0.000 2.218 54 K HA 0.262 4.582 4.320 -0.000 0.000 0.276 54 K C 0.175 176.772 176.600 -0.005 0.000 1.022 54 K CA -0.762 55.523 56.287 -0.004 0.000 0.946 54 K CB 1.785 34.285 32.500 -0.001 0.000 1.000 54 K HN 0.155 nan 8.250 nan 0.000 0.468 55 K N 1.268 121.665 120.400 -0.005 0.000 2.168 55 K HA 0.248 4.568 4.320 -0.000 0.000 0.258 55 K C -0.553 176.045 176.600 -0.003 0.000 1.010 55 K CA -0.420 55.864 56.287 -0.005 0.000 0.929 55 K CB 0.838 33.335 32.500 -0.004 0.000 0.998 55 K HN 0.881 nan 8.250 nan 0.000 0.479 56 G N 2.463 111.261 108.800 -0.003 0.000 2.719 56 G HA2 0.206 4.166 3.960 -0.000 0.000 0.298 56 G HA3 0.206 4.166 3.960 -0.000 0.000 0.298 56 G C -1.389 173.510 174.900 -0.002 0.000 1.433 56 G CA -0.816 44.282 45.100 -0.002 0.000 1.034 56 G HN 0.632 nan 8.290 nan 0.000 0.517 57 N N 0.751 119.450 118.700 -0.001 0.000 2.458 57 N HA 0.222 4.962 4.740 -0.000 0.000 0.258 57 N C 0.537 176.046 175.510 -0.001 0.000 1.219 57 N CA 0.178 53.227 53.050 -0.001 0.000 0.902 57 N CB 1.019 39.507 38.487 0.000 0.000 1.076 57 N HN 0.346 nan 8.380 nan 0.000 0.455 58 S N 1.548 117.247 115.700 -0.001 0.000 2.548 58 S HA 0.191 4.661 4.470 -0.000 0.000 0.277 58 S C 1.208 175.808 174.600 0.000 0.000 1.315 58 S CA -0.400 57.799 58.200 -0.001 0.000 1.050 58 S CB 1.043 64.242 63.200 -0.002 0.000 0.918 58 S HN 0.413 nan 8.310 nan 0.000 0.497 59 R N 1.591 122.091 120.500 0.000 0.000 2.432 59 R HA 0.138 4.478 4.340 -0.000 0.000 0.260 59 R C 2.031 178.332 176.300 0.001 0.000 0.935 59 R CA 0.008 56.109 56.100 0.001 0.000 1.080 59 R CB 0.060 30.361 30.300 0.001 0.000 1.155 59 R HN 0.797 nan 8.270 nan 0.000 0.531 60 G N 1.234 110.034 108.800 0.000 0.000 2.459 60 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 60 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 60 G C 1.439 176.339 174.900 0.001 0.000 1.183 60 G CA 0.376 45.476 45.100 -0.000 0.000 0.776 60 G HN 0.216 nan 8.290 nan 0.000 0.552 61 R N 0.356 120.857 120.500 0.002 0.000 2.120 61 R HA 0.031 4.372 4.340 -0.000 0.000 0.234 61 R C 2.971 179.275 176.300 0.007 0.000 1.123 61 R CA 1.071 57.173 56.100 0.004 0.000 0.975 61 R CB -0.249 30.054 30.300 0.004 0.000 0.866 61 R HN 0.380 nan 8.270 nan 0.000 0.446 62 A N 0.959 123.783 122.820 0.006 0.000 1.872 62 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 62 A C 2.027 179.616 177.584 0.009 0.000 1.187 62 A CA 0.991 53.033 52.037 0.008 0.000 0.614 62 A CB -0.285 18.719 19.000 0.007 0.000 0.826 62 A HN 0.192 nan 8.150 nan 0.000 0.442 63 R N -0.227 120.277 120.500 0.006 0.000 2.091 63 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 63 R C 2.151 178.454 176.300 0.005 0.000 1.136 63 R CA 1.679 57.782 56.100 0.004 0.000 0.959 63 R CB -0.361 29.939 30.300 0.001 0.000 0.856 63 R HN 0.660 nan 8.270 nan 0.000 0.437 64 E N 0.076 120.279 120.200 0.005 0.000 2.085 64 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 64 E C 2.133 178.741 176.600 0.014 0.000 0.994 64 E CA 0.910 57.313 56.400 0.005 0.000 0.801 64 E CB -0.057 29.646 29.700 0.004 0.000 0.743 64 E HN 0.238 nan 8.360 nan 0.000 0.453 65 R N 0.916 121.427 120.500 0.018 0.000 2.075 65 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 65 R C 2.135 178.454 176.300 0.031 0.000 1.126 65 R CA 1.363 57.480 56.100 0.028 0.000 0.963 65 R CB 0.029 30.343 30.300 0.024 0.000 0.858 65 R HN 0.195 nan 8.270 nan 0.000 0.435 66 Q N 0.066 119.879 119.800 0.022 0.000 2.170 66 Q HA -0.155 4.185 4.340 -0.000 0.000 0.203 66 Q C 1.937 177.952 176.000 0.025 0.000 0.976 66 Q CA 1.527 57.344 55.803 0.022 0.000 0.858 66 Q CB 0.095 28.841 28.738 0.015 0.000 0.907 66 Q HN 0.339 nan 8.270 nan 0.000 0.433 67 K N 0.561 120.973 120.400 0.020 0.000 2.001 67 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 67 K C 2.037 178.659 176.600 0.037 0.000 1.048 67 K CA 0.835 57.132 56.287 0.016 0.000 0.932 67 K CB 0.034 32.530 32.500 -0.008 0.000 0.715 67 K HN 0.018 nan 8.250 nan 0.000 0.437 68 K N 0.914 121.341 120.400 0.046 0.000 2.113 68 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 68 K C 2.147 178.814 176.600 0.110 0.000 1.047 68 K CA 1.401 57.743 56.287 0.091 0.000 0.928 68 K CB -0.193 32.379 32.500 0.121 0.000 0.716 68 K HN 0.186 nan 8.250 nan 0.000 0.446 69 R N 0.208 120.756 120.500 0.080 0.000 2.119 69 R HA 0.020 4.360 4.340 -0.000 0.000 0.222 69 R C 2.361 178.686 176.300 0.042 0.000 1.088 69 R CA 0.891 57.031 56.100 0.066 0.000 0.984 69 R CB -0.243 30.087 30.300 0.049 0.000 0.884 69 R HN 0.163 nan 8.270 nan 0.000 0.447 70 A N 0.181 123.027 122.820 0.044 0.000 2.015 70 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 70 A C 1.704 179.311 177.584 0.038 0.000 1.163 70 A CA 0.922 52.980 52.037 0.034 0.000 0.646 70 A CB -0.443 18.579 19.000 0.037 0.000 0.806 70 A HN 0.427 nan 8.150 nan 0.000 0.448 71 Y N -0.082 120.153 120.300 -0.108 0.000 2.529 71 Y HA 0.305 4.855 4.550 -0.000 0.000 0.290 71 Y C 1.540 177.299 175.900 -0.235 0.000 1.177 71 Y CA 0.443 58.427 58.100 -0.193 0.000 1.305 71 Y CB -0.092 38.197 38.460 -0.285 0.000 1.047 71 Y HN 0.451 nan 8.280 nan 0.000 0.522 72 G N -0.520 108.195 108.800 -0.143 0.000 2.176 72 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.232 72 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.232 72 G C -0.057 174.925 174.900 0.137 0.000 0.986 72 G CA 0.217 45.267 45.100 -0.084 0.000 0.643 72 G HN 0.433 nan 8.290 nan 0.000 0.522 73 H N -0.412 118.692 119.070 0.057 0.000 2.517 73 H HA 0.628 5.184 4.556 -0.000 0.000 0.346 73 H C 1.336 176.692 175.328 0.046 0.000 1.222 73 H CA 0.120 56.208 56.048 0.067 0.000 1.314 73 H CB 0.439 30.276 29.762 0.125 0.000 1.609 73 H HN 0.348 nan 8.280 nan 0.000 0.571 74 Q N -0.485 119.409 119.800 0.156 0.000 2.481 74 Q HA -0.211 4.129 4.340 -0.000 0.000 0.272 74 Q C -0.312 175.725 176.000 0.060 0.000 1.157 74 Q CA 0.890 56.744 55.803 0.084 0.000 0.935 74 Q CB -0.861 27.929 28.738 0.086 0.000 1.338 74 Q HN 0.552 nan 8.270 nan 0.000 0.494 75 K N -0.667 119.768 120.400 0.057 0.000 2.706 75 K HA 0.236 4.556 4.320 -0.000 0.000 0.203 75 K C 0.623 177.238 176.600 0.026 0.000 1.102 75 K CA 0.263 56.573 56.287 0.039 0.000 1.058 75 K CB 1.178 33.702 32.500 0.040 0.000 0.779 75 K HN 0.240 nan 8.250 nan 0.000 0.483 76 G N 0.425 109.237 108.800 0.020 0.000 2.651 76 G HA2 0.229 4.189 3.960 -0.000 0.000 0.260 76 G HA3 0.229 4.189 3.960 -0.000 0.000 0.260 76 G C 1.129 176.034 174.900 0.008 0.000 1.216 76 G CA 0.072 45.178 45.100 0.010 0.000 0.913 76 G HN 0.149 nan 8.290 nan 0.000 0.535 77 A N -0.255 122.568 122.820 0.004 0.000 1.958 77 A HA -0.034 4.286 4.320 -0.000 0.000 0.221 77 A C 2.511 180.097 177.584 0.004 0.000 1.178 77 A CA 2.437 54.476 52.037 0.004 0.000 0.642 77 A CB -0.934 18.067 19.000 0.002 0.000 0.816 77 A HN 1.199 nan 8.150 nan 0.000 0.453 78 G N -1.934 106.868 108.800 0.003 0.000 2.679 78 G HA2 0.109 4.069 3.960 -0.000 0.000 0.212 78 G HA3 0.109 4.069 3.960 -0.000 0.000 0.212 78 G C 1.364 176.267 174.900 0.006 0.000 1.137 78 G CA 1.043 46.145 45.100 0.003 0.000 0.787 78 G HN 0.487 nan 8.290 nan 0.000 0.534 79 S N -0.529 115.176 115.700 0.008 0.000 2.511 79 S HA 0.216 4.686 4.470 -0.000 0.000 0.214 79 S C 1.060 175.667 174.600 0.011 0.000 0.997 79 S CA -0.490 57.716 58.200 0.011 0.000 0.908 79 S CB 0.424 63.634 63.200 0.016 0.000 0.803 79 S HN 0.330 nan 8.310 nan 0.000 0.504 80 R N 1.155 121.661 120.500 0.009 0.000 2.390 80 R HA 0.342 4.682 4.340 -0.000 0.000 0.291 80 R C 0.535 176.839 176.300 0.007 0.000 1.070 80 R CA -0.080 56.025 56.100 0.009 0.000 1.014 80 R CB 0.614 30.919 30.300 0.008 0.000 1.007 80 R HN -0.091 nan 8.270 nan 0.000 0.466 81 K N 0.781 121.185 120.400 0.007 0.000 2.443 81 K HA 0.188 4.508 4.320 -0.000 0.000 0.200 81 K C 0.491 177.094 176.600 0.005 0.000 1.278 81 K CA 0.419 56.709 56.287 0.006 0.000 0.925 81 K CB 0.840 33.344 32.500 0.006 0.000 1.225 81 K HN 0.697 nan 8.250 nan 0.000 0.514 82 G N 0.800 109.603 108.800 0.006 0.000 2.451 82 G HA2 0.305 4.265 3.960 -0.000 0.000 0.303 82 G HA3 0.305 4.265 3.960 -0.000 0.000 0.303 82 G C -0.853 174.050 174.900 0.005 0.000 1.166 82 G CA -0.362 44.741 45.100 0.005 0.000 0.884 82 G HN 0.051 nan 8.290 nan 0.000 0.514 83 K N 0.213 120.615 120.400 0.004 0.000 2.336 83 K HA 0.370 4.690 4.320 -0.000 0.000 0.262 83 K C 1.547 178.150 176.600 0.005 0.000 0.992 83 K CA 0.648 56.937 56.287 0.003 0.000 0.927 83 K CB 0.718 33.220 32.500 0.002 0.000 0.956 83 K HN 0.398 nan 8.250 nan 0.000 0.495 84 A N 2.441 125.264 122.820 0.004 0.000 1.865 84 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 84 A C 2.012 179.601 177.584 0.007 0.000 1.191 84 A CA 2.161 54.201 52.037 0.006 0.000 0.623 84 A CB -1.458 17.545 19.000 0.005 0.000 0.826 84 A HN 0.878 nan 8.150 nan 0.000 0.444 85 G N -1.363 107.441 108.800 0.006 0.000 2.586 85 G HA2 0.132 4.092 3.960 -0.000 0.000 0.215 85 G HA3 0.132 4.092 3.960 -0.000 0.000 0.215 85 G C 1.334 176.239 174.900 0.009 0.000 1.128 85 G CA 1.230 46.334 45.100 0.007 0.000 0.774 85 G HN 0.818 nan 8.290 nan 0.000 0.543 86 A N 0.382 123.207 122.820 0.008 0.000 1.997 86 A HA 0.273 4.593 4.320 -0.000 0.000 0.212 86 A C 2.339 179.929 177.584 0.009 0.000 1.178 86 A CA 0.533 52.575 52.037 0.008 0.000 0.698 86 A CB -0.048 18.955 19.000 0.006 0.000 0.842 86 A HN 0.290 nan 8.150 nan 0.000 0.458 87 R N -0.968 119.538 120.500 0.009 0.000 2.148 87 R HA 0.044 4.384 4.340 -0.000 0.000 0.223 87 R C 0.674 176.981 176.300 0.012 0.000 1.088 87 R CA 1.057 57.163 56.100 0.010 0.000 0.985 87 R CB 0.101 30.407 30.300 0.010 0.000 0.880 87 R HN 0.595 nan 8.270 nan 0.000 0.451 88 Q N 0.668 120.476 119.800 0.013 0.000 2.275 88 Q HA 0.114 4.454 4.340 -0.000 0.000 0.258 88 Q C -1.562 174.451 176.000 0.021 0.000 0.960 88 Q CA -0.389 55.424 55.803 0.017 0.000 0.801 88 Q CB 1.353 30.101 28.738 0.017 0.000 1.302 88 Q HN 0.089 nan 8.270 nan 0.000 0.433 89 N N 2.094 120.809 118.700 0.024 0.000 2.438 89 N HA -0.039 4.701 4.740 -0.000 0.000 0.267 89 N C 1.003 176.538 175.510 0.042 0.000 1.222 89 N CA 0.646 53.713 53.050 0.028 0.000 0.930 89 N CB 0.927 39.431 38.487 0.029 0.000 1.083 89 N HN 0.784 nan 8.380 nan 0.000 0.476 90 S N 4.339 120.062 115.700 0.039 0.000 2.370 90 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 90 S C 1.745 176.402 174.600 0.096 0.000 1.033 90 S CA 0.731 58.964 58.200 0.055 0.000 1.011 90 S CB -0.138 63.078 63.200 0.027 0.000 0.852 90 S HN 0.599 nan 8.310 nan 0.000 0.457 91 K N 1.228 121.675 120.400 0.079 0.000 2.057 91 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 91 K C 2.174 178.878 176.600 0.172 0.000 1.049 91 K CA 1.717 58.078 56.287 0.124 0.000 0.931 91 K CB -0.352 32.192 32.500 0.074 0.000 0.714 91 K HN 0.616 nan 8.250 nan 0.000 0.440 92 E N 0.212 120.475 120.200 0.104 0.000 2.106 92 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 92 E C 1.656 178.298 176.600 0.071 0.000 0.984 92 E CA 1.235 57.681 56.400 0.077 0.000 0.806 92 E CB -0.045 29.683 29.700 0.046 0.000 0.750 92 E HN 0.293 nan 8.360 nan 0.000 0.458 93 D N 0.177 120.629 120.400 0.088 0.000 2.144 93 D HA -0.177 4.463 4.640 -0.000 0.000 0.200 93 D C 1.508 177.868 176.300 0.099 0.000 0.978 93 D CA 0.837 54.882 54.000 0.074 0.000 0.833 93 D CB -0.143 40.703 40.800 0.077 0.000 0.961 93 D HN 0.320 nan 8.370 nan 0.000 0.470 94 W N 1.555 122.847 121.300 -0.014 0.000 2.388 94 W HA -0.121 4.539 4.660 -0.000 0.000 0.294 94 W C 1.462 177.969 176.519 -0.019 0.000 1.212 94 W CA 1.098 58.432 57.345 -0.019 0.000 1.271 94 W CB -0.137 29.309 29.460 -0.023 0.000 1.126 94 W HN 0.034 nan 8.180 nan 0.000 0.535 95 E N 0.352 120.492 120.200 -0.100 0.000 2.077 95 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 95 E C 2.384 178.843 176.600 -0.235 0.000 0.989 95 E CA 1.728 58.001 56.400 -0.212 0.000 0.800 95 E CB -0.500 29.191 29.700 -0.015 0.000 0.746 95 E HN 0.078 nan 8.360 nan 0.000 0.452 96 S N 0.390 116.008 115.700 -0.136 0.000 2.348 96 S HA -0.159 4.311 4.470 -0.000 0.000 0.221 96 S C 1.962 176.463 174.600 -0.164 0.000 1.033 96 S CA 1.135 59.268 58.200 -0.112 0.000 1.010 96 S CB 0.010 63.178 63.200 -0.054 0.000 0.891 96 S HN 0.132 nan 8.310 nan 0.000 0.442 97 R N 0.279 120.666 120.500 -0.189 0.000 2.070 97 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 97 R C 2.293 178.391 176.300 -0.337 0.000 1.138 97 R CA 1.599 57.575 56.100 -0.206 0.000 0.936 97 R CB -0.588 29.633 30.300 -0.132 0.000 0.839 97 R HN 0.364 nan 8.270 nan 0.000 0.429 98 I N 1.389 121.568 120.570 -0.652 0.000 2.335 98 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 98 I C 2.085 177.942 176.117 -0.432 0.000 1.129 98 I CA 1.508 62.361 61.300 -0.746 0.000 1.402 98 I CB -0.471 36.669 38.000 -1.434 0.000 1.069 98 I HN 0.196 nan 8.210 nan 0.000 0.424 99 R N 0.061 120.359 120.500 -0.337 0.000 2.075 99 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 99 R C 2.299 178.517 176.300 -0.136 0.000 1.126 99 R CA 1.413 57.397 56.100 -0.194 0.000 0.963 99 R CB -0.328 29.887 30.300 -0.141 0.000 0.858 99 R HN 0.368 nan 8.270 nan 0.000 0.435 100 A N 1.154 123.892 122.820 -0.136 0.000 1.902 100 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 100 A C 2.015 179.547 177.584 -0.088 0.000 1.181 100 A CA 1.282 53.264 52.037 -0.092 0.000 0.623 100 A CB -0.359 18.591 19.000 -0.083 0.000 0.818 100 A HN 0.342 nan 8.150 nan 0.000 0.443 101 Q N -0.898 118.828 119.800 -0.123 0.000 2.119 101 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 101 Q C 2.233 178.179 176.000 -0.091 0.000 0.972 101 Q CA 1.260 56.996 55.803 -0.112 0.000 0.847 101 Q CB -0.130 28.536 28.738 -0.120 0.000 0.903 101 Q HN 0.608 nan 8.270 nan 0.000 0.433 102 R N -0.292 120.141 120.500 -0.112 0.000 2.189 102 R HA -0.014 4.326 4.340 -0.000 0.000 0.218 102 R C 2.014 178.362 176.300 0.080 0.000 1.074 102 R CA 1.213 57.295 56.100 -0.030 0.000 0.991 102 R CB 0.089 30.339 30.300 -0.084 0.000 0.883 102 R HN 0.180 nan 8.270 nan 0.000 0.457 103 T N 0.700 115.267 114.554 0.021 0.000 2.851 103 T HA -0.080 4.270 4.350 -0.000 0.000 0.262 103 T C 1.625 176.349 174.700 0.042 0.000 1.043 103 T CA 1.021 63.142 62.100 0.034 0.000 1.140 103 T CB 0.003 68.871 68.868 0.000 0.000 0.872 103 T HN 0.039 nan 8.240 nan 0.000 0.446 104 K N 1.616 122.026 120.400 0.017 0.000 2.032 104 K HA 0.059 4.379 4.320 -0.000 0.000 0.209 104 K C 2.041 178.675 176.600 0.055 0.000 1.048 104 K CA 1.311 57.606 56.287 0.013 0.000 0.927 104 K CB -0.824 31.661 32.500 -0.024 0.000 0.712 104 K HN 0.276 nan 8.250 nan 0.000 0.441 105 L N 0.027 121.311 121.223 0.101 0.000 2.131 105 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 105 L C 2.616 179.684 176.870 0.330 0.000 1.092 105 L CA 1.278 56.257 54.840 0.231 0.000 0.759 105 L CB -0.338 41.873 42.059 0.254 0.000 0.903 105 L HN 0.205 nan 8.230 nan 0.000 0.435 106 R N -0.064 120.588 120.500 0.254 0.000 2.090 106 R HA -0.119 4.221 4.340 -0.000 0.000 0.228 106 R C 2.187 178.492 176.300 0.008 0.000 1.110 106 R CA 1.079 57.238 56.100 0.098 0.000 0.973 106 R CB -0.026 30.331 30.300 0.094 0.000 0.869 106 R HN 0.452 nan 8.270 nan 0.000 0.440 107 E N 0.574 120.792 120.200 0.031 0.000 2.051 107 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 107 E C 2.009 178.610 176.600 0.001 0.000 0.991 107 E CA 1.024 57.428 56.400 0.006 0.000 0.799 107 E CB -0.077 29.628 29.700 0.008 0.000 0.748 107 E HN 0.278 nan 8.360 nan 0.000 0.449 108 L N 0.640 121.877 121.223 0.023 0.000 2.191 108 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 108 L C 2.718 179.592 176.870 0.006 0.000 1.103 108 L CA 0.959 55.813 54.840 0.023 0.000 0.769 108 L CB -0.398 41.690 42.059 0.048 0.000 0.908 108 L HN 0.108 nan 8.230 nan 0.000 0.438 109 R N 0.360 120.845 120.500 -0.025 0.000 2.057 109 R HA -0.143 4.197 4.340 -0.000 0.000 0.229 109 R C 1.864 178.103 176.300 -0.102 0.000 1.136 109 R CA 1.733 57.767 56.100 -0.110 0.000 0.952 109 R CB -0.024 30.058 30.300 -0.363 0.000 0.848 109 R HN 0.250 nan 8.270 nan 0.000 0.430 110 D N 0.399 120.741 120.400 -0.097 0.000 2.144 110 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 110 D C 1.503 177.776 176.300 -0.045 0.000 0.984 110 D CA 1.160 55.117 54.000 -0.073 0.000 0.834 110 D CB -0.225 40.539 40.800 -0.060 0.000 0.955 110 D HN 0.421 nan 8.370 nan 0.000 0.465 111 E N -0.310 119.870 120.200 -0.033 0.000 2.409 111 E HA -0.080 4.270 4.350 -0.000 0.000 0.198 111 E C 1.252 177.841 176.600 -0.018 0.000 1.024 111 E CA 0.770 57.157 56.400 -0.021 0.000 0.861 111 E CB -0.070 29.622 29.700 -0.013 0.000 0.788 111 E HN 0.321 nan 8.360 nan 0.000 0.521 112 G N -0.404 108.383 108.800 -0.023 0.000 2.253 112 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.251 112 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.251 112 G C 1.117 176.013 174.900 -0.005 0.000 0.998 112 G CA 0.729 45.819 45.100 -0.017 0.000 0.621 112 G HN 0.375 nan 8.290 nan 0.000 0.524 113 T N 0.565 115.119 114.554 -0.001 0.000 2.737 113 T HA 0.084 4.434 4.350 -0.000 0.000 0.269 113 T C 1.131 175.844 174.700 0.021 0.000 1.040 113 T CA 1.376 63.481 62.100 0.009 0.000 1.142 113 T CB 0.011 68.885 68.868 0.010 0.000 0.861 113 T HN 0.422 nan 8.240 nan 0.000 0.456 114 L N 1.437 122.679 121.223 0.031 0.000 2.346 114 L HA 0.434 4.774 4.340 -0.000 0.000 0.276 114 L C 0.210 177.109 176.870 0.048 0.000 1.006 114 L CA -0.948 53.928 54.840 0.059 0.000 0.817 114 L CB 1.956 44.084 42.059 0.114 0.000 1.272 114 L HN 0.107 nan 8.230 nan 0.000 0.421 115 S N -0.347 115.389 115.700 0.059 0.000 2.610 115 S HA 0.137 4.607 4.470 -0.000 0.000 0.273 115 S C 1.138 175.786 174.600 0.081 0.000 1.274 115 S CA -0.226 58.001 58.200 0.045 0.000 1.023 115 S CB 1.564 64.788 63.200 0.040 0.000 0.962 115 S HN 0.726 nan 8.310 nan 0.000 0.523 116 S N 1.862 117.590 115.700 0.047 0.000 2.441 116 S HA -0.212 4.258 4.470 -0.000 0.000 0.242 116 S C 1.837 176.524 174.600 0.146 0.000 1.018 116 S CA 1.351 59.598 58.200 0.079 0.000 0.988 116 S CB -1.239 61.970 63.200 0.015 0.000 0.778 116 S HN 1.014 nan 8.310 nan 0.000 0.498 117 S N 1.679 117.440 115.700 0.101 0.000 2.395 117 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 117 S C 1.986 176.651 174.600 0.108 0.000 1.027 117 S CA 0.475 58.729 58.200 0.091 0.000 0.965 117 S CB -0.530 62.707 63.200 0.061 0.000 0.812 117 S HN 0.621 nan 8.310 nan 0.000 0.482 118 Q N -0.069 119.803 119.800 0.120 0.000 2.083 118 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 118 Q C 1.994 178.089 176.000 0.159 0.000 0.969 118 Q CA 1.490 57.368 55.803 0.125 0.000 0.838 118 Q CB -0.446 28.358 28.738 0.110 0.000 0.900 118 Q HN 0.728 nan 8.270 nan 0.000 0.436 119 Y N 1.792 122.126 120.300 0.058 0.000 2.081 119 Y HA -0.339 4.211 4.550 -0.000 0.000 0.280 119 Y C 2.480 178.440 175.900 0.100 0.000 1.163 119 Y CA 2.095 60.236 58.100 0.069 0.000 1.135 119 Y CB -0.159 38.321 38.460 0.032 0.000 0.970 119 Y HN -0.094 nan 8.280 nan 0.000 0.498 120 R N 0.818 121.347 120.500 0.048 0.000 2.096 120 R HA -0.224 4.116 4.340 -0.000 0.000 0.240 120 R C 2.040 178.334 176.300 -0.010 0.000 1.139 120 R CA 2.279 58.346 56.100 -0.054 0.000 0.952 120 R CB -1.129 29.201 30.300 0.051 0.000 0.854 120 R HN 0.599 nan 8.270 nan 0.000 0.436 121 D N -0.708 119.722 120.400 0.049 0.000 2.104 121 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 121 D C 1.858 178.217 176.300 0.098 0.000 0.994 121 D CA 1.669 55.716 54.000 0.079 0.000 0.830 121 D CB -0.039 40.824 40.800 0.105 0.000 0.959 121 D HN 0.323 nan 8.370 nan 0.000 0.452 122 L N -0.773 120.510 121.223 0.099 0.000 2.056 122 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 122 L C 2.281 179.228 176.870 0.128 0.000 1.078 122 L CA 1.038 55.966 54.840 0.146 0.000 0.749 122 L CB -0.673 41.433 42.059 0.078 0.000 0.901 122 L HN 0.211 nan 8.230 nan 0.000 0.433 123 Y N 1.283 121.464 120.300 -0.199 0.000 2.128 123 Y HA -0.339 4.211 4.550 -0.000 0.000 0.284 123 Y C 2.322 178.172 175.900 -0.083 0.000 1.154 123 Y CA 1.965 59.922 58.100 -0.238 0.000 1.149 123 Y CB -0.050 38.089 38.460 -0.534 0.000 0.976 123 Y HN 0.236 nan 8.280 nan 0.000 0.505 124 D N -0.128 120.385 120.400 0.187 0.000 2.178 124 D HA -0.136 4.504 4.640 -0.000 0.000 0.202 124 D C 1.950 178.265 176.300 0.025 0.000 0.974 124 D CA 1.293 55.366 54.000 0.122 0.000 0.841 124 D CB -0.164 40.694 40.800 0.097 0.000 0.953 124 D HN 0.400 nan 8.370 nan 0.000 0.478 125 K N 0.436 120.842 120.400 0.010 0.000 2.103 125 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 125 K C 2.092 178.576 176.600 -0.193 0.000 1.052 125 K CA 0.922 57.134 56.287 -0.125 0.000 0.945 125 K CB 0.020 32.411 32.500 -0.182 0.000 0.722 125 K HN 0.002 nan 8.250 nan 0.000 0.443 126 A N 1.010 123.834 122.820 0.006 0.000 1.933 126 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 126 A C 2.335 179.919 177.584 0.001 0.000 1.175 126 A CA 1.854 53.927 52.037 0.061 0.000 0.628 126 A CB -1.034 18.029 19.000 0.106 0.000 0.814 126 A HN 0.426 nan 8.150 nan 0.000 0.444 127 G N -0.850 107.922 108.800 -0.047 0.000 2.471 127 G HA2 0.114 4.074 3.960 -0.000 0.000 0.219 127 G HA3 0.114 4.074 3.960 -0.000 0.000 0.219 127 G C 1.256 176.215 174.900 0.098 0.000 1.125 127 G CA 1.051 46.178 45.100 0.046 0.000 0.775 127 G HN 0.731 nan 8.290 nan 0.000 0.548 128 G N -0.471 108.330 108.800 0.003 0.000 2.985 128 G HA2 0.389 4.349 3.960 -0.000 0.000 0.209 128 G HA3 0.389 4.349 3.960 -0.000 0.000 0.209 128 G C 1.051 175.910 174.900 -0.069 0.000 1.165 128 G CA 0.448 45.519 45.100 -0.048 0.000 0.776 128 G HN 1.291 nan 8.290 nan 0.000 0.541 129 G N 0.399 109.204 108.800 0.007 0.000 2.326 129 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.286 129 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.286 129 G C 0.675 175.479 174.900 -0.160 0.000 1.096 129 G CA 0.318 45.437 45.100 0.032 0.000 1.003 129 G HN 0.355 nan 8.290 nan 0.000 0.503 130 E N -1.070 118.879 120.200 -0.419 0.000 2.276 130 E HA 0.146 4.496 4.350 -0.000 0.000 0.193 130 E C 0.646 176.785 176.600 -0.769 0.000 0.983 130 E CA 0.554 56.525 56.400 -0.714 0.000 0.861 130 E CB 0.208 29.224 29.700 -1.140 0.000 0.817 130 E HN 0.639 nan 8.360 nan 0.000 0.485 131 F N 1.121 121.026 119.950 -0.076 0.000 2.427 131 F HA 0.236 4.763 4.527 -0.000 0.000 0.346 131 F C 1.265 177.054 175.800 -0.018 0.000 1.120 131 F CA -0.965 56.998 58.000 -0.063 0.000 1.033 131 F CB 1.311 40.258 39.000 -0.089 0.000 1.126 131 F HN -0.291 nan 8.300 nan 0.000 0.462 132 D N 0.781 121.270 120.400 0.149 0.000 2.144 132 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 132 D C 0.905 177.255 176.300 0.084 0.000 0.978 132 D CA 1.369 55.426 54.000 0.096 0.000 0.833 132 D CB 0.198 41.041 40.800 0.072 0.000 0.961 132 D HN 0.525 nan 8.370 nan 0.000 0.470 133 S N -2.139 113.614 115.700 0.088 0.000 2.790 133 S HA 0.315 4.785 4.470 -0.000 0.000 0.292 133 S C 0.843 175.455 174.600 0.019 0.000 1.197 133 S CA -0.645 57.578 58.200 0.038 0.000 0.851 133 S CB 1.288 64.503 63.200 0.024 0.000 1.217 133 S HN -0.181 nan 8.310 nan 0.000 0.526 134 V N 1.478 121.382 119.914 -0.017 0.000 2.307 134 V HA -0.042 4.078 4.120 -0.000 0.000 0.245 134 V C 3.104 179.172 176.094 -0.043 0.000 1.045 134 V CA 2.504 64.775 62.300 -0.047 0.000 1.024 134 V CB -1.664 30.133 31.823 -0.044 0.000 0.651 134 V HN 0.999 nan 8.190 nan 0.000 0.449 135 A N 0.037 122.847 122.820 -0.016 0.000 1.917 135 A HA -0.347 3.973 4.320 -0.000 0.000 0.219 135 A C 2.032 179.621 177.584 0.010 0.000 1.182 135 A CA 2.452 54.486 52.037 -0.005 0.000 0.633 135 A CB -0.820 18.183 19.000 0.005 0.000 0.819 135 A HN 0.587 nan 8.150 nan 0.000 0.448 136 D N -0.981 119.440 120.400 0.036 0.000 2.178 136 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 136 D C 1.740 178.091 176.300 0.085 0.000 0.980 136 D CA 1.177 55.231 54.000 0.091 0.000 0.842 136 D CB -0.125 40.755 40.800 0.133 0.000 0.948 136 D HN 0.338 nan 8.370 nan 0.000 0.472 137 L N 0.690 121.867 121.223 -0.078 0.000 2.023 137 L HA -0.023 4.317 4.340 -0.000 0.000 0.205 137 L C 1.878 178.612 176.870 -0.226 0.000 1.073 137 L CA 1.717 56.279 54.840 -0.463 0.000 0.745 137 L CB -0.641 41.074 42.059 -0.573 0.000 0.900 137 L HN -0.026 nan 8.230 nan 0.000 0.435 138 E N -0.366 119.764 120.200 -0.117 0.000 2.085 138 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 138 E C 2.289 178.885 176.600 -0.006 0.000 0.994 138 E CA 1.478 57.845 56.400 -0.055 0.000 0.801 138 E CB -0.211 29.466 29.700 -0.037 0.000 0.743 138 E HN 0.462 nan 8.360 nan 0.000 0.453 139 R N -0.265 120.250 120.500 0.024 0.000 2.105 139 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 139 R C 2.262 178.612 176.300 0.082 0.000 1.135 139 R CA 1.460 57.590 56.100 0.051 0.000 0.967 139 R CB -0.325 30.017 30.300 0.070 0.000 0.861 139 R HN 0.316 nan 8.270 nan 0.000 0.442 140 Y N 1.043 121.343 120.300 -0.001 0.000 2.263 140 Y HA -0.072 4.478 4.550 0.000 0.000 0.292 140 Y C 1.954 177.859 175.900 0.007 0.000 1.130 140 Y CA 1.188 59.316 58.100 0.046 0.000 1.179 140 Y CB -0.035 38.522 38.460 0.162 0.000 0.998 140 Y HN -0.088 nan 8.280 nan 0.000 0.532 141 I N 0.205 120.814 120.570 0.066 0.000 2.286 141 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 141 I C 0.524 176.602 176.117 -0.066 0.000 1.115 141 I CA 1.378 62.676 61.300 -0.003 0.000 1.392 141 I CB -0.400 37.601 38.000 0.002 0.000 1.065 141 I HN 0.148 nan 8.210 nan 0.000 0.418 142 D N 2.267 122.635 120.400 -0.054 0.000 3.008 142 D HA 0.401 5.041 4.640 -0.000 0.000 0.242 142 D C 0.654 176.906 176.300 -0.080 0.000 1.222 142 D CA 0.592 54.561 54.000 -0.052 0.000 0.883 142 D CB -0.358 40.425 40.800 -0.028 0.000 1.110 142 D HN 0.350 nan 8.370 nan 0.000 0.455 143 A N 0.000 122.736 122.820 -0.140 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.935 52.037 -0.169 0.000 0.836 143 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486