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 3ccm_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 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 2 D N 2.379 122.783 120.400 0.007 0.000 2.505 2 D HA 0.381 5.021 4.640 -0.000 0.000 0.250 2 D C 0.318 176.639 176.300 0.035 0.000 1.164 2 D CA -0.620 53.392 54.000 0.019 0.000 0.870 2 D CB 1.343 42.150 40.800 0.013 0.000 1.160 2 D HN 0.636 nan 8.370 nan 0.000 0.549 3 L N 2.823 124.088 121.223 0.070 0.000 2.818 3 L HA 0.070 4.410 4.340 -0.000 0.000 0.243 3 L C 2.155 179.131 176.870 0.176 0.000 1.185 3 L CA -0.135 54.787 54.840 0.137 0.000 0.988 3 L CB 0.100 42.297 42.059 0.230 0.000 1.292 3 L HN 0.268 nan 8.230 nan 0.000 0.519 4 S N 0.431 116.183 115.700 0.087 0.000 2.399 4 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 4 S C 2.145 176.782 174.600 0.063 0.000 1.022 4 S CA 0.950 59.183 58.200 0.055 0.000 0.983 4 S CB -0.108 63.106 63.200 0.023 0.000 0.803 4 S HN 0.398 nan 8.310 nan 0.000 0.480 5 A N 1.603 124.461 122.820 0.064 0.000 1.898 5 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 5 A C 2.293 179.930 177.584 0.088 0.000 1.181 5 A CA 1.503 53.573 52.037 0.056 0.000 0.620 5 A CB -0.873 18.150 19.000 0.038 0.000 0.819 5 A HN 0.521 nan 8.150 nan 0.000 0.442 6 Q N -0.006 119.871 119.800 0.128 0.000 2.170 6 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 6 Q C 1.980 178.204 176.000 0.372 0.000 0.976 6 Q CA 1.435 57.351 55.803 0.188 0.000 0.858 6 Q CB -0.110 28.691 28.738 0.104 0.000 0.907 6 Q HN 0.402 nan 8.270 nan 0.000 0.433 7 K N 0.230 120.817 120.400 0.311 0.000 2.097 7 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 7 K C 1.964 178.596 176.600 0.053 0.000 1.049 7 K CA 1.090 57.416 56.287 0.065 0.000 0.933 7 K CB -0.170 32.251 32.500 -0.132 0.000 0.717 7 K HN 0.195 nan 8.250 nan 0.000 0.442 8 R N 0.774 121.311 120.500 0.061 0.000 2.075 8 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 8 R C 2.375 178.708 176.300 0.055 0.000 1.126 8 R CA 0.830 56.954 56.100 0.040 0.000 0.963 8 R CB -0.127 30.192 30.300 0.031 0.000 0.858 8 R HN 0.071 nan 8.270 nan 0.000 0.435 9 L N 0.207 121.476 121.223 0.076 0.000 2.056 9 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 9 L C 2.734 179.655 176.870 0.085 0.000 1.078 9 L CA 1.176 56.057 54.840 0.068 0.000 0.749 9 L CB -0.563 41.533 42.059 0.062 0.000 0.901 9 L HN 0.294 nan 8.230 nan 0.000 0.433 10 A N 0.257 123.161 122.820 0.139 0.000 1.902 10 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 10 A C 2.529 180.175 177.584 0.103 0.000 1.181 10 A CA 1.803 53.940 52.037 0.167 0.000 0.623 10 A CB -0.705 18.499 19.000 0.341 0.000 0.818 10 A HN 0.400 nan 8.150 nan 0.000 0.443 11 A N -0.416 122.444 122.820 0.067 0.000 1.972 11 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 11 A C 1.821 179.427 177.584 0.036 0.000 1.169 11 A CA 2.135 54.194 52.037 0.036 0.000 0.635 11 A CB -0.583 18.424 19.000 0.011 0.000 0.810 11 A HN 0.572 nan 8.150 nan 0.000 0.446 12 D N -1.231 119.192 120.400 0.039 0.000 2.162 12 D HA -0.073 4.567 4.640 -0.000 0.000 0.203 12 D C 1.674 177.995 176.300 0.034 0.000 0.967 12 D CA 1.142 55.160 54.000 0.031 0.000 0.840 12 D CB 0.032 40.849 40.800 0.028 0.000 0.972 12 D HN 0.096 nan 8.370 nan 0.000 0.482 13 V N -0.062 119.879 119.914 0.044 0.000 2.719 13 V HA 0.022 4.142 4.120 -0.000 0.000 0.252 13 V C 1.734 177.854 176.094 0.044 0.000 1.065 13 V CA 1.058 63.383 62.300 0.043 0.000 1.086 13 V CB -0.148 31.704 31.823 0.048 0.000 0.700 13 V HN 0.276 nan 8.190 nan 0.000 0.467 14 L N -0.248 121.006 121.223 0.051 0.000 2.607 14 L HA 0.288 4.628 4.340 -0.000 0.000 0.228 14 L C 0.886 177.777 176.870 0.035 0.000 1.123 14 L CA 0.634 55.504 54.840 0.049 0.000 0.890 14 L CB -0.167 41.931 42.059 0.065 0.000 1.103 14 L HN 0.395 nan 8.230 nan 0.000 0.468 15 D N 0.562 120.980 120.400 0.030 0.000 2.697 15 D HA -0.168 4.472 4.640 -0.000 0.000 0.238 15 D C -0.845 175.467 176.300 0.019 0.000 1.152 15 D CA 0.380 54.394 54.000 0.022 0.000 0.666 15 D CB -0.512 40.299 40.800 0.019 0.000 1.037 15 D HN -0.020 nan 8.370 nan 0.000 0.423 16 V N -0.557 119.369 119.914 0.020 0.000 3.188 16 V HA 0.833 4.953 4.120 -0.000 0.000 0.305 16 V C 1.188 177.287 176.094 0.009 0.000 1.232 16 V CA -0.612 61.697 62.300 0.015 0.000 1.043 16 V CB 2.135 33.970 31.823 0.021 0.000 1.068 16 V HN 0.303 nan 8.190 nan 0.000 0.439 17 G N 0.342 109.144 108.800 0.003 0.000 2.467 17 G HA2 0.322 4.282 3.960 -0.000 0.000 0.257 17 G HA3 0.322 4.282 3.960 -0.000 0.000 0.257 17 G C 0.538 175.429 174.900 -0.014 0.000 1.227 17 G CA -0.283 44.814 45.100 -0.004 0.000 0.835 17 G HN 0.837 nan 8.290 nan 0.000 0.556 18 K N 1.217 121.603 120.400 -0.024 0.000 2.160 18 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 18 K C 1.874 178.434 176.600 -0.068 0.000 1.047 18 K CA 1.354 57.610 56.287 -0.052 0.000 0.930 18 K CB 0.014 32.483 32.500 -0.051 0.000 0.720 18 K HN 0.428 nan 8.250 nan 0.000 0.450 19 N N 0.829 119.504 118.700 -0.042 0.000 2.520 19 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 19 N C 1.192 176.688 175.510 -0.024 0.000 1.068 19 N CA 0.841 53.869 53.050 -0.037 0.000 0.911 19 N CB 0.113 38.587 38.487 -0.021 0.000 0.961 19 N HN 0.269 nan 8.380 nan 0.000 0.446 20 R N 0.280 120.770 120.500 -0.017 0.000 2.365 20 R HA 0.118 4.458 4.340 -0.000 0.000 0.223 20 R C 0.491 176.806 176.300 0.025 0.000 0.899 20 R CA -0.125 55.979 56.100 0.007 0.000 1.059 20 R CB 0.712 31.018 30.300 0.009 0.000 1.086 20 R HN -0.034 nan 8.270 nan 0.000 0.522 21 V N 0.005 119.908 119.914 -0.019 0.000 2.583 21 V HA 0.224 4.344 4.120 -0.000 0.000 0.287 21 V C -1.049 175.039 176.094 -0.010 0.000 1.051 21 V CA -0.598 61.696 62.300 -0.010 0.000 1.010 21 V CB 0.879 32.654 31.823 -0.079 0.000 0.988 21 V HN 0.298 nan 8.190 nan 0.000 0.478 22 W N 7.406 128.670 121.300 -0.061 0.000 2.475 22 W HA 0.705 5.365 4.660 0.000 0.000 0.317 22 W C -1.571 175.079 176.519 0.218 0.000 1.046 22 W CA -1.150 56.192 57.345 -0.004 0.000 1.215 22 W CB 1.659 31.137 29.460 0.030 0.000 1.335 22 W HN 0.514 nan 8.180 nan 0.000 0.471 23 F N 5.697 125.311 119.950 -0.560 0.000 2.444 23 F HA 0.208 4.735 4.527 -0.000 0.000 0.342 23 F C 0.558 175.631 175.800 -1.210 0.000 1.121 23 F CA -1.790 55.842 58.000 -0.613 0.000 0.997 23 F CB 0.904 39.702 39.000 -0.337 0.000 1.130 23 F HN 0.318 nan 8.300 nan 0.000 0.454 24 N N 5.418 123.540 118.700 -0.964 0.000 2.440 24 N HA 0.041 4.781 4.740 -0.000 0.000 0.265 24 N C -1.802 173.460 175.510 -0.414 0.000 1.239 24 N CA -1.120 51.395 53.050 -0.892 0.000 0.909 24 N CB 1.251 39.563 38.487 -0.292 0.000 1.066 24 N HN 0.206 nan 8.380 nan 0.000 0.474 25 P HA -0.092 nan 4.420 nan 0.000 0.219 25 P C 0.143 177.392 177.300 -0.084 0.000 1.146 25 P CA 1.277 64.292 63.100 -0.142 0.000 0.808 25 P CB 0.280 31.940 31.700 -0.067 0.000 0.779 26 E N -1.011 119.151 120.200 -0.063 0.000 2.489 26 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 26 E C 0.908 177.478 176.600 -0.050 0.000 1.057 26 E CA 0.184 56.565 56.400 -0.033 0.000 0.866 26 E CB 0.009 29.711 29.700 0.003 0.000 0.916 26 E HN 0.263 nan 8.360 nan 0.000 0.500 27 R N 0.193 120.640 120.500 -0.089 0.000 2.659 27 R HA 0.162 4.502 4.340 -0.000 0.000 0.418 27 R C 0.956 177.177 176.300 -0.131 0.000 1.076 27 R CA -0.045 55.995 56.100 -0.099 0.000 1.093 27 R CB 0.417 30.657 30.300 -0.101 0.000 1.400 27 R HN 0.129 nan 8.270 nan 0.000 0.583 28 Q N 0.185 119.919 119.800 -0.111 0.000 2.096 28 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 28 Q C 2.036 177.978 176.000 -0.096 0.000 0.982 28 Q CA 1.890 57.631 55.803 -0.105 0.000 0.850 28 Q CB -0.038 28.662 28.738 -0.064 0.000 0.901 28 Q HN 0.466 nan 8.270 nan 0.000 0.422 29 G N 1.096 109.851 108.800 -0.074 0.000 2.418 29 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 29 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 29 G C 0.985 175.840 174.900 -0.074 0.000 1.158 29 G CA 1.017 46.080 45.100 -0.062 0.000 0.771 29 G HN 0.253 nan 8.290 nan 0.000 0.545 30 D N 0.574 120.923 120.400 -0.086 0.000 2.144 30 D HA -0.038 4.602 4.640 -0.000 0.000 0.200 30 D C 2.568 178.792 176.300 -0.126 0.000 0.978 30 D CA 0.485 54.431 54.000 -0.090 0.000 0.833 30 D CB 0.004 40.755 40.800 -0.081 0.000 0.961 30 D HN 0.374 nan 8.370 nan 0.000 0.470 31 I N 1.318 121.776 120.570 -0.185 0.000 2.353 31 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 31 I C 2.544 178.544 176.117 -0.194 0.000 1.119 31 I CA 0.611 61.745 61.300 -0.277 0.000 1.417 31 I CB -0.226 37.472 38.000 -0.504 0.000 1.078 31 I HN -0.111 nan 8.210 nan 0.000 0.421 32 A N 0.526 123.266 122.820 -0.135 0.000 1.972 32 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 32 A C 1.809 179.356 177.584 -0.063 0.000 1.169 32 A CA 1.875 53.864 52.037 -0.081 0.000 0.635 32 A CB -0.451 18.515 19.000 -0.058 0.000 0.810 32 A HN 0.347 nan 8.150 nan 0.000 0.446 33 D N 0.031 120.391 120.400 -0.067 0.000 2.347 33 D HA 0.187 4.827 4.640 -0.000 0.000 0.213 33 D C 0.891 177.161 176.300 -0.050 0.000 0.985 33 D CA 0.846 54.816 54.000 -0.050 0.000 0.879 33 D CB -0.274 40.499 40.800 -0.045 0.000 0.919 33 D HN 0.396 nan 8.370 nan 0.000 0.526 34 A N 1.284 124.063 122.820 -0.069 0.000 2.476 34 A HA 0.111 4.431 4.320 -0.000 0.000 0.275 34 A C 1.144 178.704 177.584 -0.040 0.000 1.133 34 A CA -0.069 51.931 52.037 -0.062 0.000 0.797 34 A CB -0.032 18.911 19.000 -0.094 0.000 1.081 34 A HN -0.032 nan 8.150 nan 0.000 0.510 35 I N 2.055 122.609 120.570 -0.026 0.000 2.681 35 I HA 0.001 4.171 4.170 -0.000 0.000 0.247 35 I C 1.808 177.920 176.117 -0.008 0.000 1.091 35 I CA 1.721 63.012 61.300 -0.015 0.000 1.442 35 I CB -1.530 36.463 38.000 -0.012 0.000 1.219 35 I HN 0.696 nan 8.210 nan 0.000 0.451 36 T N -1.057 113.492 114.554 -0.008 0.000 2.824 36 T HA 0.299 4.649 4.350 -0.000 0.000 0.277 36 T C 1.169 175.870 174.700 0.001 0.000 0.975 36 T CA -0.426 61.673 62.100 -0.002 0.000 0.966 36 T CB 1.560 70.427 68.868 -0.002 0.000 1.054 36 T HN 0.033 nan 8.240 nan 0.000 0.533 37 R N -0.158 120.346 120.500 0.007 0.000 2.115 37 R HA 0.004 4.344 4.340 -0.000 0.000 0.226 37 R C 2.397 178.702 176.300 0.008 0.000 1.100 37 R CA 1.081 57.188 56.100 0.012 0.000 0.980 37 R CB -0.299 30.010 30.300 0.015 0.000 0.875 37 R HN 0.745 nan 8.270 nan 0.000 0.445 38 E N 0.856 121.059 120.200 0.004 0.000 2.110 38 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 38 E C 1.090 177.687 176.600 -0.004 0.000 0.988 38 E CA 1.462 57.863 56.400 0.002 0.000 0.804 38 E CB -0.059 29.641 29.700 0.000 0.000 0.745 38 E HN 0.174 nan 8.360 nan 0.000 0.458 39 D N -0.785 119.610 120.400 -0.010 0.000 2.144 39 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 39 D C 1.893 178.177 176.300 -0.027 0.000 0.984 39 D CA 0.989 54.977 54.000 -0.021 0.000 0.834 39 D CB -0.138 40.645 40.800 -0.028 0.000 0.955 39 D HN 0.111 nan 8.370 nan 0.000 0.465 40 V N 0.712 120.615 119.914 -0.018 0.000 2.379 40 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 40 V C 2.390 178.487 176.094 0.005 0.000 1.044 40 V CA 1.345 63.637 62.300 -0.013 0.000 1.036 40 V CB -0.311 31.520 31.823 0.015 0.000 0.664 40 V HN 0.120 nan 8.190 nan 0.000 0.453 41 R N -0.128 120.380 120.500 0.012 0.000 2.096 41 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 41 R C 2.363 178.671 176.300 0.013 0.000 1.127 41 R CA 1.692 57.803 56.100 0.018 0.000 0.968 41 R CB -0.271 30.039 30.300 0.016 0.000 0.861 41 R HN 0.616 nan 8.270 nan 0.000 0.440 42 E N 0.987 121.188 120.200 0.003 0.000 2.051 42 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 42 E C 1.892 178.491 176.600 -0.001 0.000 0.991 42 E CA 0.945 57.345 56.400 -0.001 0.000 0.799 42 E CB 0.036 29.731 29.700 -0.009 0.000 0.748 42 E HN 0.271 nan 8.360 nan 0.000 0.449 43 L N 0.241 121.456 121.223 -0.014 0.000 2.275 43 L HA -0.126 4.214 4.340 -0.000 0.000 0.215 43 L C 2.332 179.213 176.870 0.017 0.000 1.119 43 L CA 0.229 55.056 54.840 -0.021 0.000 0.790 43 L CB -0.024 41.990 42.059 -0.075 0.000 0.919 43 L HN 0.100 nan 8.230 nan 0.000 0.443 44 V N -0.480 119.453 119.914 0.032 0.000 2.379 44 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 44 V C 2.002 178.129 176.094 0.055 0.000 1.044 44 V CA 1.703 64.041 62.300 0.064 0.000 1.036 44 V CB -0.372 31.489 31.823 0.063 0.000 0.664 44 V HN 0.405 nan 8.190 nan 0.000 0.453 45 D N 0.065 120.487 120.400 0.036 0.000 2.144 45 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 45 D C 2.132 178.451 176.300 0.032 0.000 0.984 45 D CA 1.077 55.094 54.000 0.030 0.000 0.834 45 D CB -0.158 40.654 40.800 0.020 0.000 0.955 45 D HN 0.548 nan 8.370 nan 0.000 0.465 46 E N -0.355 119.864 120.200 0.031 0.000 2.418 46 E HA 0.077 4.427 4.350 -0.000 0.000 0.197 46 E C 1.307 177.940 176.600 0.056 0.000 1.026 46 E CA 0.516 56.935 56.400 0.032 0.000 0.862 46 E CB 0.148 29.860 29.700 0.020 0.000 0.799 46 E HN 0.313 nan 8.360 nan 0.000 0.518 47 G N 0.626 109.471 108.800 0.076 0.000 2.176 47 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.253 47 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.253 47 G C 1.042 176.065 174.900 0.206 0.000 0.979 47 G CA 0.384 45.556 45.100 0.120 0.000 0.641 47 G HN 0.430 nan 8.290 nan 0.000 0.530 48 A N -0.686 122.221 122.820 0.144 0.000 2.014 48 A HA 0.531 4.851 4.320 -0.000 0.000 0.218 48 A C 1.140 178.820 177.584 0.161 0.000 1.163 48 A CA 1.331 53.440 52.037 0.120 0.000 0.652 48 A CB 0.027 19.022 19.000 -0.009 0.000 0.808 48 A HN 0.814 nan 8.150 nan 0.000 0.449 49 I N -0.273 120.415 120.570 0.198 0.000 2.436 49 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 49 I C -0.440 175.884 176.117 0.344 0.000 1.010 49 I CA -0.328 61.155 61.300 0.305 0.000 1.098 49 I CB 1.806 39.924 38.000 0.197 0.000 1.266 49 I HN 0.306 nan 8.210 nan 0.000 0.434 50 Q N 3.617 123.692 119.800 0.459 0.000 2.683 50 Q HA 0.841 5.181 4.340 -0.000 0.000 0.302 50 Q C -1.235 174.903 176.000 0.230 0.000 1.042 50 Q CA -1.073 54.900 55.803 0.284 0.000 0.773 50 Q CB 2.822 31.675 28.738 0.192 0.000 1.508 50 Q HN 0.721 nan 8.270 nan 0.000 0.459 51 A N 1.100 123.990 122.820 0.115 0.000 2.332 51 A HA 0.488 4.808 4.320 -0.000 0.000 0.300 51 A C -1.125 176.475 177.584 0.026 0.000 1.153 51 A CA -0.696 51.388 52.037 0.078 0.000 0.764 51 A CB 0.649 19.683 19.000 0.057 0.000 1.174 51 A HN 0.513 nan 8.150 nan 0.000 0.467 52 K N 1.910 122.325 120.400 0.025 0.000 2.355 52 K HA 0.203 4.523 4.320 -0.000 0.000 0.270 52 K C -0.710 175.883 176.600 -0.011 0.000 1.003 52 K CA -0.387 55.891 56.287 -0.015 0.000 0.957 52 K CB 0.611 33.111 32.500 -0.000 0.000 0.939 52 K HN 0.624 nan 8.250 nan 0.000 0.482 53 D N 2.657 123.042 120.400 -0.024 0.000 2.372 53 D HA -0.004 4.636 4.640 -0.000 0.000 0.243 53 D C 0.081 176.375 176.300 -0.011 0.000 1.121 53 D CA 0.011 54.001 54.000 -0.017 0.000 0.898 53 D CB 0.768 41.554 40.800 -0.023 0.000 1.202 53 D HN 0.351 nan 8.370 nan 0.000 0.428 54 K N 0.694 121.091 120.400 -0.006 0.000 2.185 54 K HA 0.259 4.579 4.320 -0.000 0.000 0.271 54 K C 0.182 176.779 176.600 -0.006 0.000 1.013 54 K CA -0.719 55.566 56.287 -0.004 0.000 0.943 54 K CB 1.671 34.170 32.500 -0.002 0.000 0.998 54 K HN 0.172 nan 8.250 nan 0.000 0.468 55 K N 0.669 121.067 120.400 -0.005 0.000 2.107 55 K HA 0.311 4.631 4.320 -0.000 0.000 0.251 55 K C -0.603 175.995 176.600 -0.004 0.000 1.012 55 K CA -0.562 55.722 56.287 -0.005 0.000 0.920 55 K CB 1.027 33.524 32.500 -0.004 0.000 1.033 55 K HN 0.885 nan 8.250 nan 0.000 0.478 56 G N 2.194 110.991 108.800 -0.004 0.000 2.741 56 G HA2 0.196 4.156 3.960 -0.000 0.000 0.293 56 G HA3 0.196 4.156 3.960 -0.000 0.000 0.293 56 G C -1.450 173.449 174.900 -0.002 0.000 1.457 56 G CA -0.787 44.311 45.100 -0.003 0.000 1.098 56 G HN 0.613 nan 8.290 nan 0.000 0.536 57 N N 0.909 119.608 118.700 -0.001 0.000 2.458 57 N HA 0.223 4.963 4.740 -0.000 0.000 0.258 57 N C 0.644 176.153 175.510 -0.001 0.000 1.219 57 N CA 0.205 53.255 53.050 -0.001 0.000 0.902 57 N CB 0.989 39.476 38.487 0.000 0.000 1.076 57 N HN 0.362 nan 8.380 nan 0.000 0.455 58 S N 1.649 117.349 115.700 -0.001 0.000 2.564 58 S HA 0.165 4.635 4.470 -0.000 0.000 0.278 58 S C 1.239 175.840 174.600 0.000 0.000 1.333 58 S CA -0.279 57.920 58.200 -0.001 0.000 1.048 58 S CB 1.046 64.245 63.200 -0.001 0.000 0.900 58 S HN 0.449 nan 8.310 nan 0.000 0.505 59 R N 1.241 121.742 120.500 0.000 0.000 2.508 59 R HA 0.147 4.487 4.340 -0.000 0.000 0.300 59 R C 2.044 178.345 176.300 0.002 0.000 0.970 59 R CA 0.048 56.149 56.100 0.001 0.000 1.102 59 R CB 0.132 30.433 30.300 0.002 0.000 1.246 59 R HN 0.787 nan 8.270 nan 0.000 0.539 60 G N 0.951 109.751 108.800 0.001 0.000 2.418 60 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 60 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 60 G C 1.436 176.337 174.900 0.002 0.000 1.158 60 G CA 0.339 45.439 45.100 0.000 0.000 0.771 60 G HN 0.186 nan 8.290 nan 0.000 0.545 61 R N 0.196 120.698 120.500 0.003 0.000 2.096 61 R HA 0.018 4.358 4.340 -0.000 0.000 0.235 61 R C 2.923 179.227 176.300 0.007 0.000 1.127 61 R CA 1.249 57.352 56.100 0.004 0.000 0.968 61 R CB -0.218 30.084 30.300 0.004 0.000 0.861 61 R HN 0.354 nan 8.270 nan 0.000 0.440 62 A N 0.539 123.363 122.820 0.006 0.000 1.929 62 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 62 A C 2.026 179.616 177.584 0.009 0.000 1.176 62 A CA 0.934 52.976 52.037 0.008 0.000 0.628 62 A CB -0.258 18.747 19.000 0.007 0.000 0.816 62 A HN 0.243 nan 8.150 nan 0.000 0.444 63 R N -0.209 120.295 120.500 0.007 0.000 2.091 63 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 63 R C 2.111 178.416 176.300 0.007 0.000 1.136 63 R CA 1.603 57.706 56.100 0.006 0.000 0.959 63 R CB -0.316 29.986 30.300 0.002 0.000 0.856 63 R HN 0.651 nan 8.270 nan 0.000 0.437 64 E N 0.115 120.319 120.200 0.007 0.000 2.085 64 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 64 E C 2.114 178.726 176.600 0.019 0.000 0.994 64 E CA 0.929 57.334 56.400 0.009 0.000 0.801 64 E CB -0.041 29.664 29.700 0.008 0.000 0.743 64 E HN 0.228 nan 8.360 nan 0.000 0.453 65 R N 0.884 121.397 120.500 0.022 0.000 2.075 65 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 65 R C 2.215 178.535 176.300 0.034 0.000 1.126 65 R CA 1.460 57.579 56.100 0.031 0.000 0.963 65 R CB 0.018 30.333 30.300 0.025 0.000 0.858 65 R HN 0.187 nan 8.270 nan 0.000 0.435 66 Q N 0.036 119.851 119.800 0.024 0.000 2.181 66 Q HA -0.182 4.158 4.340 -0.000 0.000 0.205 66 Q C 1.959 177.976 176.000 0.027 0.000 0.980 66 Q CA 1.738 57.554 55.803 0.023 0.000 0.862 66 Q CB 0.071 28.818 28.738 0.015 0.000 0.905 66 Q HN 0.326 nan 8.270 nan 0.000 0.429 67 K N 0.165 120.580 120.400 0.025 0.000 2.062 67 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 67 K C 2.015 178.642 176.600 0.046 0.000 1.051 67 K CA 0.672 56.973 56.287 0.023 0.000 0.941 67 K CB 0.145 32.645 32.500 -0.001 0.000 0.719 67 K HN -0.001 nan 8.250 nan 0.000 0.440 68 K N 0.962 121.400 120.400 0.063 0.000 2.057 68 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 68 K C 2.111 178.784 176.600 0.122 0.000 1.049 68 K CA 1.324 57.685 56.287 0.123 0.000 0.931 68 K CB -0.207 32.380 32.500 0.146 0.000 0.714 68 K HN 0.164 nan 8.250 nan 0.000 0.440 69 R N 0.435 120.986 120.500 0.085 0.000 2.092 69 R HA 0.002 4.342 4.340 -0.000 0.000 0.231 69 R C 2.348 178.667 176.300 0.032 0.000 1.119 69 R CA 1.046 57.182 56.100 0.060 0.000 0.970 69 R CB -0.329 29.999 30.300 0.046 0.000 0.864 69 R HN 0.171 nan 8.270 nan 0.000 0.440 70 A N 0.144 122.987 122.820 0.039 0.000 2.015 70 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 70 A C 1.704 179.308 177.584 0.033 0.000 1.163 70 A CA 0.917 52.972 52.037 0.030 0.000 0.646 70 A CB -0.434 18.587 19.000 0.035 0.000 0.806 70 A HN 0.433 nan 8.150 nan 0.000 0.448 71 Y N -0.111 120.113 120.300 -0.126 0.000 2.490 71 Y HA 0.318 4.868 4.550 -0.000 0.000 0.281 71 Y C 1.506 177.221 175.900 -0.308 0.000 1.174 71 Y CA 0.363 58.331 58.100 -0.221 0.000 1.295 71 Y CB -0.092 38.196 38.460 -0.288 0.000 1.062 71 Y HN 0.449 nan 8.280 nan 0.000 0.522 72 G N -0.319 108.361 108.800 -0.201 0.000 2.159 72 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.227 72 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.227 72 G C -0.099 174.813 174.900 0.021 0.000 0.986 72 G CA 0.190 45.194 45.100 -0.160 0.000 0.651 72 G HN 0.431 nan 8.290 nan 0.000 0.523 73 H N -0.437 118.666 119.070 0.055 0.000 2.517 73 H HA 0.617 5.173 4.556 -0.000 0.000 0.346 73 H C 1.257 176.612 175.328 0.045 0.000 1.222 73 H CA 0.052 56.138 56.048 0.064 0.000 1.314 73 H CB 0.486 30.320 29.762 0.119 0.000 1.609 73 H HN 0.345 nan 8.280 nan 0.000 0.571 74 Q N -0.225 119.676 119.800 0.169 0.000 2.475 74 Q HA -0.205 4.135 4.340 -0.000 0.000 0.280 74 Q C -0.395 175.645 176.000 0.065 0.000 1.234 74 Q CA 0.791 56.648 55.803 0.089 0.000 0.873 74 Q CB -0.884 27.906 28.738 0.086 0.000 1.256 74 Q HN 0.546 nan 8.270 nan 0.000 0.475 75 K N -1.035 119.402 120.400 0.062 0.000 2.761 75 K HA 0.210 4.530 4.320 -0.000 0.000 0.196 75 K C 0.537 177.156 176.600 0.031 0.000 1.134 75 K CA 0.222 56.534 56.287 0.041 0.000 1.082 75 K CB 1.159 33.682 32.500 0.039 0.000 0.768 75 K HN 0.261 nan 8.250 nan 0.000 0.475 76 G N 0.384 109.201 108.800 0.028 0.000 2.653 76 G HA2 0.261 4.221 3.960 -0.000 0.000 0.265 76 G HA3 0.261 4.221 3.960 -0.000 0.000 0.265 76 G C 1.137 176.044 174.900 0.013 0.000 1.237 76 G CA 0.138 45.248 45.100 0.018 0.000 0.946 76 G HN 0.142 nan 8.290 nan 0.000 0.522 77 A N -0.397 122.429 122.820 0.009 0.000 1.927 77 A HA -0.031 4.289 4.320 -0.000 0.000 0.220 77 A C 2.548 180.136 177.584 0.007 0.000 1.185 77 A CA 2.484 54.525 52.037 0.007 0.000 0.639 77 A CB -1.103 17.899 19.000 0.004 0.000 0.820 77 A HN 1.242 nan 8.150 nan 0.000 0.451 78 G N -1.814 106.990 108.800 0.006 0.000 2.625 78 G HA2 0.071 4.031 3.960 -0.000 0.000 0.214 78 G HA3 0.071 4.031 3.960 -0.000 0.000 0.214 78 G C 1.399 176.304 174.900 0.008 0.000 1.132 78 G CA 1.114 46.217 45.100 0.006 0.000 0.782 78 G HN 0.492 nan 8.290 nan 0.000 0.538 79 S N -0.600 115.107 115.700 0.011 0.000 2.502 79 S HA 0.210 4.680 4.470 -0.000 0.000 0.215 79 S C 1.107 175.714 174.600 0.012 0.000 1.009 79 S CA -0.472 57.736 58.200 0.013 0.000 0.908 79 S CB 0.423 63.634 63.200 0.018 0.000 0.801 79 S HN 0.344 nan 8.310 nan 0.000 0.505 80 R N 1.110 121.616 120.500 0.011 0.000 2.441 80 R HA 0.355 4.695 4.340 -0.000 0.000 0.284 80 R C 0.548 176.853 176.300 0.007 0.000 1.070 80 R CA -0.066 56.039 56.100 0.009 0.000 1.047 80 R CB 0.609 30.914 30.300 0.009 0.000 1.016 80 R HN -0.080 nan 8.270 nan 0.000 0.477 81 K N 0.688 121.093 120.400 0.007 0.000 2.443 81 K HA 0.186 4.506 4.320 -0.000 0.000 0.200 81 K C 0.539 177.142 176.600 0.005 0.000 1.278 81 K CA 0.429 56.719 56.287 0.006 0.000 0.925 81 K CB 0.774 33.278 32.500 0.006 0.000 1.225 81 K HN 0.700 nan 8.250 nan 0.000 0.514 82 G N 0.865 109.668 108.800 0.006 0.000 2.507 82 G HA2 0.268 4.228 3.960 -0.000 0.000 0.271 82 G HA3 0.268 4.228 3.960 -0.000 0.000 0.271 82 G C -0.832 174.071 174.900 0.004 0.000 1.189 82 G CA -0.324 44.779 45.100 0.005 0.000 0.859 82 G HN 0.036 nan 8.290 nan 0.000 0.542 83 K N 0.212 120.614 120.400 0.004 0.000 2.319 83 K HA 0.396 4.716 4.320 -0.000 0.000 0.265 83 K C 1.517 178.119 176.600 0.004 0.000 1.000 83 K CA 0.579 56.867 56.287 0.003 0.000 0.943 83 K CB 0.822 33.323 32.500 0.001 0.000 0.950 83 K HN 0.392 nan 8.250 nan 0.000 0.485 84 A N 2.789 125.611 122.820 0.003 0.000 1.903 84 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 84 A C 2.016 179.604 177.584 0.006 0.000 1.191 84 A CA 2.323 54.363 52.037 0.005 0.000 0.638 84 A CB -1.433 17.569 19.000 0.004 0.000 0.823 84 A HN 0.879 nan 8.150 nan 0.000 0.451 85 G N -1.289 107.514 108.800 0.005 0.000 2.509 85 G HA2 0.103 4.063 3.960 -0.000 0.000 0.218 85 G HA3 0.103 4.063 3.960 -0.000 0.000 0.218 85 G C 1.497 176.402 174.900 0.008 0.000 1.124 85 G CA 1.262 46.366 45.100 0.006 0.000 0.776 85 G HN 0.821 nan 8.290 nan 0.000 0.547 86 A N 0.690 123.514 122.820 0.007 0.000 1.935 86 A HA 0.189 4.509 4.320 -0.000 0.000 0.214 86 A C 2.392 179.981 177.584 0.009 0.000 1.178 86 A CA 0.903 52.945 52.037 0.007 0.000 0.640 86 A CB -0.179 18.824 19.000 0.006 0.000 0.825 86 A HN 0.311 nan 8.150 nan 0.000 0.447 87 R N -1.069 119.436 120.500 0.008 0.000 2.115 87 R HA 0.003 4.343 4.340 -0.000 0.000 0.226 87 R C 0.756 177.062 176.300 0.011 0.000 1.100 87 R CA 1.221 57.326 56.100 0.009 0.000 0.980 87 R CB 0.033 30.338 30.300 0.009 0.000 0.875 87 R HN 0.633 nan 8.270 nan 0.000 0.445 88 Q N 0.714 120.522 119.800 0.012 0.000 2.309 88 Q HA 0.107 4.447 4.340 -0.000 0.000 0.254 88 Q C -1.522 174.490 176.000 0.020 0.000 0.938 88 Q CA -0.433 55.380 55.803 0.016 0.000 0.789 88 Q CB 1.262 30.010 28.738 0.016 0.000 1.313 88 Q HN 0.046 nan 8.270 nan 0.000 0.438 89 N N 2.321 121.034 118.700 0.023 0.000 2.438 89 N HA -0.049 4.691 4.740 -0.000 0.000 0.267 89 N C 0.898 176.432 175.510 0.040 0.000 1.222 89 N CA 0.779 53.846 53.050 0.027 0.000 0.930 89 N CB 1.017 39.521 38.487 0.028 0.000 1.083 89 N HN 0.813 nan 8.380 nan 0.000 0.476 90 S N 4.326 120.049 115.700 0.037 0.000 2.370 90 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 90 S C 1.715 176.369 174.600 0.090 0.000 1.033 90 S CA 0.794 59.025 58.200 0.051 0.000 1.011 90 S CB -0.121 63.093 63.200 0.023 0.000 0.852 90 S HN 0.617 nan 8.310 nan 0.000 0.457 91 K N 1.191 121.637 120.400 0.077 0.000 2.057 91 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 91 K C 2.154 178.854 176.600 0.166 0.000 1.050 91 K CA 1.615 57.975 56.287 0.121 0.000 0.935 91 K CB -0.321 32.224 32.500 0.073 0.000 0.715 91 K HN 0.608 nan 8.250 nan 0.000 0.439 92 E N 0.301 120.562 120.200 0.101 0.000 2.106 92 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 92 E C 1.636 178.278 176.600 0.070 0.000 0.984 92 E CA 1.264 57.708 56.400 0.074 0.000 0.806 92 E CB -0.030 29.696 29.700 0.044 0.000 0.750 92 E HN 0.299 nan 8.360 nan 0.000 0.458 93 D N 0.200 120.653 120.400 0.088 0.000 2.117 93 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 93 D C 1.518 177.881 176.300 0.106 0.000 0.982 93 D CA 0.873 54.920 54.000 0.077 0.000 0.828 93 D CB -0.165 40.683 40.800 0.079 0.000 0.967 93 D HN 0.313 nan 8.370 nan 0.000 0.464 94 W N 1.600 122.891 121.300 -0.014 0.000 2.363 94 W HA -0.152 4.508 4.660 -0.000 0.000 0.296 94 W C 1.505 178.013 176.519 -0.019 0.000 1.212 94 W CA 1.187 58.521 57.345 -0.019 0.000 1.260 94 W CB -0.149 29.297 29.460 -0.023 0.000 1.131 94 W HN 0.050 nan 8.180 nan 0.000 0.530 95 E N 0.296 120.441 120.200 -0.092 0.000 2.077 95 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 95 E C 2.389 178.848 176.600 -0.236 0.000 0.989 95 E CA 1.849 58.124 56.400 -0.209 0.000 0.800 95 E CB -0.536 29.148 29.700 -0.025 0.000 0.746 95 E HN 0.092 nan 8.360 nan 0.000 0.452 96 S N 0.330 115.949 115.700 -0.136 0.000 2.348 96 S HA -0.157 4.313 4.470 -0.000 0.000 0.221 96 S C 1.968 176.471 174.600 -0.162 0.000 1.033 96 S CA 1.135 59.268 58.200 -0.112 0.000 1.010 96 S CB -0.000 63.167 63.200 -0.054 0.000 0.891 96 S HN 0.130 nan 8.310 nan 0.000 0.442 97 R N 0.110 120.497 120.500 -0.188 0.000 2.073 97 R HA 0.018 4.358 4.340 -0.000 0.000 0.234 97 R C 2.246 178.347 176.300 -0.332 0.000 1.134 97 R CA 1.499 57.478 56.100 -0.201 0.000 0.952 97 R CB -0.420 29.809 30.300 -0.119 0.000 0.850 97 R HN 0.371 nan 8.270 nan 0.000 0.433 98 I N 1.110 121.298 120.570 -0.636 0.000 2.394 98 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 98 I C 1.985 177.852 176.117 -0.416 0.000 1.136 98 I CA 1.372 62.237 61.300 -0.725 0.000 1.425 98 I CB -0.428 36.724 38.000 -1.414 0.000 1.079 98 I HN 0.153 nan 8.210 nan 0.000 0.425 99 R N 0.074 120.378 120.500 -0.326 0.000 2.090 99 R HA -0.057 4.283 4.340 -0.000 0.000 0.228 99 R C 2.241 178.464 176.300 -0.128 0.000 1.110 99 R CA 1.299 57.289 56.100 -0.183 0.000 0.973 99 R CB -0.220 29.998 30.300 -0.136 0.000 0.869 99 R HN 0.340 nan 8.270 nan 0.000 0.440 100 A N 0.885 123.623 122.820 -0.137 0.000 1.930 100 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 100 A C 1.954 179.485 177.584 -0.089 0.000 1.175 100 A CA 1.066 53.048 52.037 -0.092 0.000 0.627 100 A CB -0.219 18.730 19.000 -0.084 0.000 0.815 100 A HN 0.296 nan 8.150 nan 0.000 0.443 101 Q N -0.817 118.908 119.800 -0.124 0.000 2.123 101 Q HA -0.057 4.283 4.340 -0.000 0.000 0.199 101 Q C 2.296 178.240 176.000 -0.094 0.000 0.966 101 Q CA 1.101 56.836 55.803 -0.114 0.000 0.845 101 Q CB -0.083 28.584 28.738 -0.118 0.000 0.907 101 Q HN 0.597 nan 8.270 nan 0.000 0.439 102 R N -0.358 120.080 120.500 -0.103 0.000 2.090 102 R HA -0.037 4.303 4.340 -0.000 0.000 0.228 102 R C 2.209 178.554 176.300 0.075 0.000 1.110 102 R CA 1.447 57.539 56.100 -0.014 0.000 0.973 102 R CB -0.141 30.144 30.300 -0.026 0.000 0.869 102 R HN 0.154 nan 8.270 nan 0.000 0.440 103 T N 1.005 115.574 114.554 0.025 0.000 2.821 103 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 103 T C 1.655 176.381 174.700 0.044 0.000 1.046 103 T CA 1.363 63.486 62.100 0.039 0.000 1.139 103 T CB -0.053 68.818 68.868 0.006 0.000 0.871 103 T HN 0.067 nan 8.240 nan 0.000 0.454 104 K N 1.357 121.765 120.400 0.015 0.000 2.026 104 K HA 0.061 4.381 4.320 -0.000 0.000 0.208 104 K C 1.992 178.620 176.600 0.047 0.000 1.048 104 K CA 1.310 57.602 56.287 0.008 0.000 0.929 104 K CB -0.677 31.802 32.500 -0.034 0.000 0.713 104 K HN 0.305 nan 8.250 nan 0.000 0.439 105 L N -0.142 121.126 121.223 0.075 0.000 2.141 105 L HA -0.043 4.297 4.340 -0.000 0.000 0.209 105 L C 2.688 179.770 176.870 0.353 0.000 1.094 105 L CA 1.041 55.981 54.840 0.167 0.000 0.763 105 L CB -0.334 41.766 42.059 0.068 0.000 0.908 105 L HN 0.189 nan 8.230 nan 0.000 0.437 106 R N 0.338 121.020 120.500 0.304 0.000 2.092 106 R HA -0.142 4.198 4.340 -0.000 0.000 0.231 106 R C 2.141 178.495 176.300 0.089 0.000 1.119 106 R CA 1.304 57.536 56.100 0.222 0.000 0.970 106 R CB 0.053 30.449 30.300 0.160 0.000 0.864 106 R HN 0.418 nan 8.270 nan 0.000 0.440 107 E N 0.210 120.454 120.200 0.075 0.000 2.107 107 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 107 E C 2.006 178.626 176.600 0.034 0.000 0.982 107 E CA 0.869 57.291 56.400 0.036 0.000 0.809 107 E CB 0.017 29.732 29.700 0.025 0.000 0.756 107 E HN 0.314 nan 8.360 nan 0.000 0.459 108 L N 0.614 121.873 121.223 0.059 0.000 2.131 108 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 108 L C 2.711 179.612 176.870 0.052 0.000 1.092 108 L CA 0.957 55.829 54.840 0.054 0.000 0.759 108 L CB -0.268 41.832 42.059 0.068 0.000 0.903 108 L HN 0.083 nan 8.230 nan 0.000 0.435 109 R N 0.094 120.630 120.500 0.060 0.000 2.093 109 R HA -0.134 4.206 4.340 -0.000 0.000 0.224 109 R C 1.643 177.911 176.300 -0.054 0.000 1.101 109 R CA 1.429 57.519 56.100 -0.017 0.000 0.979 109 R CB 0.048 30.238 30.300 -0.184 0.000 0.877 109 R HN 0.254 nan 8.270 nan 0.000 0.441 110 D N 0.521 120.893 120.400 -0.046 0.000 2.219 110 D HA -0.111 4.529 4.640 -0.000 0.000 0.205 110 D C 1.222 177.506 176.300 -0.026 0.000 0.970 110 D CA 1.067 55.040 54.000 -0.044 0.000 0.851 110 D CB 0.050 40.828 40.800 -0.036 0.000 0.943 110 D HN 0.406 nan 8.370 nan 0.000 0.488 111 E N -0.604 119.589 120.200 -0.013 0.000 2.358 111 E HA 0.133 4.483 4.350 -0.000 0.000 0.195 111 E C 1.327 177.922 176.600 -0.009 0.000 1.010 111 E CA 0.517 56.912 56.400 -0.008 0.000 0.856 111 E CB 0.266 29.965 29.700 -0.001 0.000 0.795 111 E HN 0.284 nan 8.360 nan 0.000 0.504 112 G N 0.771 109.565 108.800 -0.010 0.000 2.175 112 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 112 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 112 G C 1.099 176.000 174.900 0.002 0.000 0.982 112 G CA 0.622 45.717 45.100 -0.009 0.000 0.641 112 G HN 0.291 nan 8.290 nan 0.000 0.527 113 T N 0.165 114.724 114.554 0.008 0.000 2.915 113 T HA 0.220 4.570 4.350 -0.000 0.000 0.269 113 T C 0.990 175.705 174.700 0.025 0.000 1.071 113 T CA 1.182 63.290 62.100 0.013 0.000 1.132 113 T CB 0.118 68.994 68.868 0.014 0.000 0.878 113 T HN 0.406 nan 8.240 nan 0.000 0.479 114 L N 1.578 122.825 121.223 0.039 0.000 2.385 114 L HA 0.418 4.758 4.340 -0.000 0.000 0.273 114 L C 0.228 177.132 176.870 0.056 0.000 0.990 114 L CA -0.954 53.925 54.840 0.065 0.000 0.821 114 L CB 2.099 44.231 42.059 0.122 0.000 1.279 114 L HN 0.087 nan 8.230 nan 0.000 0.412 115 S N 0.049 115.781 115.700 0.054 0.000 2.593 115 S HA 0.081 4.551 4.470 -0.000 0.000 0.269 115 S C 1.239 175.876 174.600 0.062 0.000 1.334 115 S CA -0.112 58.110 58.200 0.037 0.000 1.015 115 S CB 1.415 64.635 63.200 0.033 0.000 0.912 115 S HN 0.744 nan 8.310 nan 0.000 0.541 116 S N 1.361 117.073 115.700 0.020 0.000 2.440 116 S HA -0.128 4.342 4.470 -0.000 0.000 0.238 116 S C 1.602 176.269 174.600 0.112 0.000 1.010 116 S CA 1.131 59.345 58.200 0.023 0.000 0.972 116 S CB -0.967 62.209 63.200 -0.041 0.000 0.774 116 S HN 0.685 nan 8.310 nan 0.000 0.501 117 S N 1.941 117.694 115.700 0.088 0.000 2.406 117 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 117 S C 2.039 176.709 174.600 0.116 0.000 1.030 117 S CA 0.733 58.988 58.200 0.091 0.000 0.958 117 S CB -0.312 62.924 63.200 0.060 0.000 0.811 117 S HN 0.635 nan 8.310 nan 0.000 0.489 118 Q N -0.128 119.744 119.800 0.121 0.000 2.123 118 Q HA -0.058 4.282 4.340 -0.000 0.000 0.199 118 Q C 1.898 177.997 176.000 0.166 0.000 0.966 118 Q CA 1.233 57.111 55.803 0.124 0.000 0.845 118 Q CB -0.316 28.481 28.738 0.099 0.000 0.907 118 Q HN 0.710 nan 8.270 nan 0.000 0.439 119 Y N 1.427 121.761 120.300 0.057 0.000 2.181 119 Y HA -0.270 4.280 4.550 -0.000 0.000 0.288 119 Y C 2.416 178.381 175.900 0.107 0.000 1.146 119 Y CA 1.643 59.785 58.100 0.070 0.000 1.164 119 Y CB 0.069 38.546 38.460 0.028 0.000 0.982 119 Y HN -0.108 nan 8.280 nan 0.000 0.515 120 R N 0.947 121.577 120.500 0.216 0.000 2.073 120 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 120 R C 1.989 178.345 176.300 0.092 0.000 1.134 120 R CA 2.126 58.297 56.100 0.118 0.000 0.952 120 R CB -1.088 29.296 30.300 0.140 0.000 0.850 120 R HN 0.558 nan 8.270 nan 0.000 0.433 121 D N -0.656 119.809 120.400 0.108 0.000 2.123 121 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 121 D C 1.790 178.174 176.300 0.139 0.000 0.992 121 D CA 1.527 55.598 54.000 0.119 0.000 0.833 121 D CB -0.013 40.866 40.800 0.130 0.000 0.954 121 D HN 0.297 nan 8.370 nan 0.000 0.455 122 L N -0.888 120.415 121.223 0.133 0.000 2.072 122 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 122 L C 2.222 179.169 176.870 0.128 0.000 1.079 122 L CA 0.807 55.750 54.840 0.171 0.000 0.752 122 L CB -0.606 41.508 42.059 0.090 0.000 0.906 122 L HN 0.178 nan 8.230 nan 0.000 0.436 123 Y N 1.304 121.494 120.300 -0.184 0.000 2.128 123 Y HA -0.314 4.236 4.550 -0.000 0.000 0.284 123 Y C 2.283 178.147 175.900 -0.060 0.000 1.154 123 Y CA 1.918 59.881 58.100 -0.229 0.000 1.149 123 Y CB -0.052 38.123 38.460 -0.476 0.000 0.976 123 Y HN 0.210 nan 8.280 nan 0.000 0.505 124 D N -0.106 120.405 120.400 0.184 0.000 2.144 124 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 124 D C 1.936 178.250 176.300 0.023 0.000 0.978 124 D CA 1.362 55.431 54.000 0.116 0.000 0.833 124 D CB -0.172 40.699 40.800 0.117 0.000 0.961 124 D HN 0.378 nan 8.370 nan 0.000 0.470 125 K N 0.317 120.733 120.400 0.027 0.000 2.155 125 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 125 K C 2.017 178.527 176.600 -0.152 0.000 1.052 125 K CA 0.794 57.027 56.287 -0.090 0.000 0.948 125 K CB 0.098 32.533 32.500 -0.109 0.000 0.728 125 K HN 0.013 nan 8.250 nan 0.000 0.448 126 A N 1.061 123.904 122.820 0.038 0.000 1.855 126 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 126 A C 2.388 179.979 177.584 0.012 0.000 1.191 126 A CA 1.782 53.868 52.037 0.081 0.000 0.613 126 A CB -1.172 17.843 19.000 0.026 0.000 0.829 126 A HN 0.395 nan 8.150 nan 0.000 0.442 127 G N -0.803 107.960 108.800 -0.062 0.000 2.470 127 G HA2 0.072 4.032 3.960 -0.000 0.000 0.220 127 G HA3 0.072 4.032 3.960 -0.000 0.000 0.220 127 G C 1.236 176.204 174.900 0.112 0.000 1.121 127 G CA 1.123 46.255 45.100 0.053 0.000 0.766 127 G HN 0.778 nan 8.290 nan 0.000 0.553 128 G N -0.570 108.236 108.800 0.009 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 1.106 175.961 174.900 -0.075 0.000 1.165 128 G CA 0.403 45.474 45.100 -0.049 0.000 0.776 128 G HN 1.301 nan 8.290 nan 0.000 0.541 129 G N 0.357 109.163 108.800 0.009 0.000 2.256 129 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.272 129 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.272 129 G C 0.764 175.568 174.900 -0.160 0.000 1.076 129 G CA 0.377 45.489 45.100 0.019 0.000 0.882 129 G HN 0.387 nan 8.290 nan 0.000 0.497 130 E N -1.097 118.860 120.200 -0.404 0.000 2.318 130 E HA 0.136 4.486 4.350 -0.000 0.000 0.193 130 E C 0.534 176.660 176.600 -0.790 0.000 0.998 130 E CA 0.563 56.534 56.400 -0.714 0.000 0.859 130 E CB 0.166 29.197 29.700 -1.116 0.000 0.812 130 E HN 0.641 nan 8.360 nan 0.000 0.492 131 F N 0.919 120.825 119.950 -0.074 0.000 2.426 131 F HA 0.236 4.763 4.527 -0.000 0.000 0.348 131 F C 1.130 176.920 175.800 -0.018 0.000 1.124 131 F CA -0.983 56.980 58.000 -0.063 0.000 1.008 131 F CB 1.400 40.351 39.000 -0.082 0.000 1.139 131 F HN -0.303 nan 8.300 nan 0.000 0.452 132 D N 0.842 121.331 120.400 0.148 0.000 2.219 132 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 132 D C 0.787 177.137 176.300 0.082 0.000 0.970 132 D CA 1.245 55.303 54.000 0.096 0.000 0.851 132 D CB 0.230 41.070 40.800 0.067 0.000 0.943 132 D HN 0.517 nan 8.370 nan 0.000 0.488 133 S N -2.401 113.350 115.700 0.086 0.000 2.703 133 S HA 0.284 4.754 4.470 -0.000 0.000 0.273 133 S C 0.727 175.334 174.600 0.011 0.000 1.178 133 S CA -0.686 57.535 58.200 0.035 0.000 0.838 133 S CB 1.264 64.477 63.200 0.022 0.000 1.178 133 S HN -0.198 nan 8.310 nan 0.000 0.494 134 V N 1.302 121.202 119.914 -0.022 0.000 2.358 134 V HA -0.030 4.090 4.120 -0.000 0.000 0.246 134 V C 3.003 179.067 176.094 -0.050 0.000 1.047 134 V CA 2.463 64.732 62.300 -0.052 0.000 1.035 134 V CB -1.500 30.295 31.823 -0.047 0.000 0.658 134 V HN 0.999 nan 8.190 nan 0.000 0.452 135 A N -0.216 122.591 122.820 -0.022 0.000 1.972 135 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 135 A C 2.005 179.590 177.584 0.002 0.000 1.169 135 A CA 2.110 54.140 52.037 -0.011 0.000 0.635 135 A CB -0.585 18.415 19.000 -0.000 0.000 0.810 135 A HN 0.579 nan 8.150 nan 0.000 0.446 136 D N -0.906 119.508 120.400 0.023 0.000 2.183 136 D HA -0.084 4.556 4.640 -0.000 0.000 0.203 136 D C 1.737 178.068 176.300 0.052 0.000 0.969 136 D CA 0.931 54.976 54.000 0.075 0.000 0.842 136 D CB -0.088 40.786 40.800 0.123 0.000 0.957 136 D HN 0.297 nan 8.370 nan 0.000 0.484 137 L N 0.715 121.868 121.223 -0.117 0.000 2.072 137 L HA -0.006 4.334 4.340 -0.000 0.000 0.205 137 L C 1.813 178.527 176.870 -0.260 0.000 1.079 137 L CA 1.712 56.246 54.840 -0.509 0.000 0.752 137 L CB -0.532 41.186 42.059 -0.569 0.000 0.906 137 L HN -0.019 nan 8.230 nan 0.000 0.436 138 E N -0.459 119.664 120.200 -0.128 0.000 2.077 138 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 138 E C 2.292 178.880 176.600 -0.020 0.000 0.989 138 E CA 1.305 57.665 56.400 -0.067 0.000 0.800 138 E CB -0.190 29.483 29.700 -0.044 0.000 0.746 138 E HN 0.466 nan 8.360 nan 0.000 0.452 139 R N -0.088 120.420 120.500 0.014 0.000 2.091 139 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 139 R C 2.348 178.693 176.300 0.075 0.000 1.136 139 R CA 1.585 57.712 56.100 0.044 0.000 0.959 139 R CB -0.426 29.913 30.300 0.066 0.000 0.856 139 R HN 0.285 nan 8.270 nan 0.000 0.437 140 Y N 1.268 121.565 120.300 -0.005 0.000 2.242 140 Y HA -0.130 4.420 4.550 0.000 0.000 0.291 140 Y C 1.943 177.845 175.900 0.004 0.000 1.137 140 Y CA 1.290 59.416 58.100 0.042 0.000 1.181 140 Y CB -0.097 38.457 38.460 0.158 0.000 0.989 140 Y HN -0.044 nan 8.280 nan 0.000 0.527 141 I N -0.078 120.483 120.570 -0.016 0.000 2.252 141 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 141 I C 0.344 176.396 176.117 -0.109 0.000 1.102 141 I CA 1.205 62.455 61.300 -0.083 0.000 1.385 141 I CB -0.434 37.542 38.000 -0.041 0.000 1.064 141 I HN 0.074 nan 8.210 nan 0.000 0.414 142 D N 2.788 123.145 120.400 -0.073 0.000 2.600 142 D HA 0.400 5.040 4.640 -0.000 0.000 0.226 142 D C 0.492 176.745 176.300 -0.078 0.000 1.119 142 D CA 0.637 54.602 54.000 -0.060 0.000 1.051 142 D CB -0.191 40.589 40.800 -0.033 0.000 1.106 142 D HN 0.360 nan 8.370 nan 0.000 0.491 143 A N 0.000 122.752 122.820 -0.114 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.966 52.037 -0.118 0.000 0.836 143 A CB 0.000 18.961 19.000 -0.066 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486