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 1m90_1_Q DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA KGHQKGAGSR 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 0.001 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 2 D N 1.807 122.210 120.400 0.005 0.000 2.402 2 D HA 0.362 5.002 4.640 -0.000 0.000 0.252 2 D C 0.319 176.638 176.300 0.032 0.000 1.294 2 D CA -0.759 53.251 54.000 0.017 0.000 0.948 2 D CB 0.889 41.696 40.800 0.012 0.000 1.202 2 D HN 0.609 nan 8.370 nan 0.000 0.561 3 L N 2.540 123.800 121.223 0.063 0.000 2.685 3 L HA 0.093 4.433 4.340 -0.000 0.000 0.233 3 L C 2.068 179.037 176.870 0.164 0.000 1.173 3 L CA -0.077 54.837 54.840 0.124 0.000 0.961 3 L CB -0.134 42.053 42.059 0.214 0.000 1.217 3 L HN 0.270 nan 8.230 nan 0.000 0.478 4 S N 0.471 116.222 115.700 0.085 0.000 2.382 4 S HA -0.207 4.263 4.470 -0.000 0.000 0.228 4 S C 2.215 176.856 174.600 0.069 0.000 1.027 4 S CA 0.968 59.203 58.200 0.059 0.000 0.991 4 S CB -0.222 62.994 63.200 0.026 0.000 0.823 4 S HN 0.424 nan 8.310 nan 0.000 0.469 5 A N 1.814 124.673 122.820 0.065 0.000 1.877 5 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 5 A C 2.320 179.956 177.584 0.088 0.000 1.186 5 A CA 1.697 53.768 52.037 0.056 0.000 0.620 5 A CB -0.936 18.086 19.000 0.036 0.000 0.822 5 A HN 0.513 nan 8.150 nan 0.000 0.443 6 Q N 0.006 119.880 119.800 0.124 0.000 2.135 6 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 6 Q C 2.051 178.253 176.000 0.336 0.000 0.981 6 Q CA 1.574 57.481 55.803 0.173 0.000 0.856 6 Q CB -0.169 28.617 28.738 0.080 0.000 0.902 6 Q HN 0.415 nan 8.270 nan 0.000 0.425 7 K N 0.388 120.986 120.400 0.331 0.000 2.063 7 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 7 K C 1.994 178.634 176.600 0.067 0.000 1.048 7 K CA 1.404 57.751 56.287 0.099 0.000 0.928 7 K CB -0.303 32.148 32.500 -0.081 0.000 0.713 7 K HN 0.220 nan 8.250 nan 0.000 0.442 8 R N 0.772 121.310 120.500 0.064 0.000 2.092 8 R HA -0.030 4.310 4.340 -0.000 0.000 0.231 8 R C 2.376 178.710 176.300 0.056 0.000 1.119 8 R CA 0.858 56.983 56.100 0.042 0.000 0.970 8 R CB -0.109 30.210 30.300 0.032 0.000 0.864 8 R HN 0.097 nan 8.270 nan 0.000 0.440 9 L N 0.100 121.370 121.223 0.078 0.000 2.072 9 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 9 L C 2.728 179.650 176.870 0.086 0.000 1.079 9 L CA 1.088 55.970 54.840 0.070 0.000 0.752 9 L CB -0.522 41.573 42.059 0.061 0.000 0.906 9 L HN 0.283 nan 8.230 nan 0.000 0.436 10 A N 0.291 123.197 122.820 0.142 0.000 1.877 10 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 10 A C 2.553 180.199 177.584 0.104 0.000 1.186 10 A CA 1.812 53.948 52.037 0.166 0.000 0.620 10 A CB -0.786 18.414 19.000 0.333 0.000 0.822 10 A HN 0.393 nan 8.150 nan 0.000 0.443 11 A N -0.169 122.694 122.820 0.071 0.000 1.917 11 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 11 A C 1.858 179.464 177.584 0.037 0.000 1.182 11 A CA 2.428 54.488 52.037 0.037 0.000 0.633 11 A CB -0.777 18.231 19.000 0.014 0.000 0.819 11 A HN 0.612 nan 8.150 nan 0.000 0.448 12 D N -1.399 119.024 120.400 0.039 0.000 2.137 12 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 12 D C 1.814 178.134 176.300 0.034 0.000 0.970 12 D CA 1.196 55.215 54.000 0.032 0.000 0.837 12 D CB -0.067 40.750 40.800 0.028 0.000 0.981 12 D HN 0.113 nan 8.370 nan 0.000 0.475 13 V N 0.243 120.183 119.914 0.043 0.000 2.295 13 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 13 V C 2.173 178.293 176.094 0.043 0.000 1.049 13 V CA 1.490 63.814 62.300 0.042 0.000 1.024 13 V CB -0.361 31.490 31.823 0.048 0.000 0.648 13 V HN 0.315 nan 8.190 nan 0.000 0.447 14 L N -0.050 121.205 121.223 0.054 0.000 2.465 14 L HA 0.027 4.367 4.340 -0.000 0.000 0.224 14 L C 1.136 178.029 176.870 0.037 0.000 1.145 14 L CA 1.210 56.081 54.840 0.051 0.000 0.834 14 L CB -0.443 41.656 42.059 0.067 0.000 0.944 14 L HN 0.484 nan 8.230 nan 0.000 0.451 15 D N 0.805 121.225 120.400 0.032 0.000 2.746 15 D HA -0.159 4.481 4.640 -0.000 0.000 0.241 15 D C -0.925 175.387 176.300 0.021 0.000 1.140 15 D CA 0.267 54.282 54.000 0.024 0.000 0.707 15 D CB -0.651 40.161 40.800 0.020 0.000 1.034 15 D HN 0.009 nan 8.370 nan 0.000 0.423 16 V N -0.461 119.466 119.914 0.022 0.000 3.188 16 V HA 0.721 4.841 4.120 -0.000 0.000 0.305 16 V C 1.157 177.257 176.094 0.010 0.000 1.232 16 V CA -0.582 61.728 62.300 0.016 0.000 1.043 16 V CB 2.039 33.875 31.823 0.022 0.000 1.068 16 V HN 0.313 nan 8.190 nan 0.000 0.439 17 G N 0.578 109.381 108.800 0.004 0.000 2.380 17 G HA2 0.220 4.180 3.960 -0.000 0.000 0.242 17 G HA3 0.220 4.180 3.960 -0.000 0.000 0.242 17 G C 0.613 175.506 174.900 -0.012 0.000 1.298 17 G CA -0.128 44.970 45.100 -0.003 0.000 0.878 17 G HN 0.861 nan 8.290 nan 0.000 0.542 18 K N 1.659 122.048 120.400 -0.020 0.000 2.127 18 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 18 K C 1.926 178.489 176.600 -0.062 0.000 1.047 18 K CA 1.481 57.742 56.287 -0.044 0.000 0.927 18 K CB 0.002 32.477 32.500 -0.042 0.000 0.716 18 K HN 0.462 nan 8.250 nan 0.000 0.450 19 N N 0.782 119.458 118.700 -0.040 0.000 2.520 19 N HA -0.104 4.636 4.740 -0.000 0.000 0.185 19 N C 1.214 176.709 175.510 -0.025 0.000 1.068 19 N CA 0.823 53.851 53.050 -0.037 0.000 0.911 19 N CB 0.106 38.580 38.487 -0.022 0.000 0.961 19 N HN 0.271 nan 8.380 nan 0.000 0.446 20 R N 0.470 120.960 120.500 -0.017 0.000 2.308 20 R HA 0.095 4.435 4.340 -0.000 0.000 0.202 20 R C 0.531 176.845 176.300 0.023 0.000 0.898 20 R CA -0.097 56.007 56.100 0.006 0.000 1.046 20 R CB 0.512 30.817 30.300 0.009 0.000 1.026 20 R HN 0.011 nan 8.270 nan 0.000 0.512 21 V N -1.178 118.722 119.914 -0.023 0.000 2.614 21 V HA 0.238 4.358 4.120 -0.000 0.000 0.291 21 V C -0.694 175.381 176.094 -0.031 0.000 1.049 21 V CA -0.844 61.442 62.300 -0.023 0.000 1.038 21 V CB 0.801 32.548 31.823 -0.126 0.000 0.980 21 V HN 0.239 nan 8.190 nan 0.000 0.481 22 W N 6.021 127.267 121.300 -0.091 0.000 2.587 22 W HA 0.759 5.419 4.660 0.000 0.000 0.324 22 W C -1.675 174.965 176.519 0.202 0.000 1.040 22 W CA -1.268 56.059 57.345 -0.030 0.000 1.222 22 W CB 1.864 31.337 29.460 0.022 0.000 1.381 22 W HN 0.522 nan 8.180 nan 0.000 0.483 23 F N 5.789 125.347 119.950 -0.654 0.000 2.449 23 F HA 0.205 4.732 4.527 -0.000 0.000 0.342 23 F C 0.584 175.614 175.800 -1.283 0.000 1.127 23 F CA -1.871 55.718 58.000 -0.685 0.000 0.975 23 F CB 0.864 39.647 39.000 -0.361 0.000 1.146 23 F HN 0.324 nan 8.300 nan 0.000 0.444 24 N N 5.594 123.630 118.700 -1.107 0.000 2.374 24 N HA -0.018 4.722 4.740 -0.000 0.000 0.269 24 N C -1.783 173.468 175.510 -0.431 0.000 1.310 24 N CA -0.744 51.735 53.050 -0.952 0.000 0.877 24 N CB 1.181 39.489 38.487 -0.298 0.000 1.096 24 N HN 0.219 nan 8.380 nan 0.000 0.484 25 P HA -0.101 nan 4.420 nan 0.000 0.221 25 P C 0.114 177.367 177.300 -0.079 0.000 1.145 25 P CA 1.291 64.309 63.100 -0.137 0.000 0.795 25 P CB 0.251 31.920 31.700 -0.052 0.000 0.775 26 E N -0.956 119.208 120.200 -0.059 0.000 2.489 26 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 26 E C 0.883 177.454 176.600 -0.048 0.000 1.057 26 E CA 0.169 56.551 56.400 -0.031 0.000 0.866 26 E CB 0.019 29.722 29.700 0.005 0.000 0.916 26 E HN 0.295 nan 8.360 nan 0.000 0.500 27 R N 0.381 120.829 120.500 -0.087 0.000 2.659 27 R HA 0.164 4.504 4.340 -0.000 0.000 0.418 27 R C 0.959 177.182 176.300 -0.128 0.000 1.076 27 R CA -0.048 55.994 56.100 -0.097 0.000 1.093 27 R CB 0.395 30.634 30.300 -0.102 0.000 1.400 27 R HN 0.126 nan 8.270 nan 0.000 0.583 28 Q N 0.331 120.066 119.800 -0.108 0.000 2.096 28 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 28 Q C 2.100 178.042 176.000 -0.096 0.000 0.982 28 Q CA 1.873 57.613 55.803 -0.104 0.000 0.850 28 Q CB -0.126 28.575 28.738 -0.061 0.000 0.901 28 Q HN 0.468 nan 8.270 nan 0.000 0.422 29 G N 1.390 110.147 108.800 -0.072 0.000 2.469 29 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 29 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 29 G C 0.998 175.854 174.900 -0.073 0.000 1.150 29 G CA 1.248 46.312 45.100 -0.060 0.000 0.763 29 G HN 0.266 nan 8.290 nan 0.000 0.561 30 D N 0.442 120.790 120.400 -0.087 0.000 2.137 30 D HA -0.007 4.633 4.640 -0.000 0.000 0.202 30 D C 2.611 178.833 176.300 -0.130 0.000 0.970 30 D CA 0.396 54.341 54.000 -0.092 0.000 0.837 30 D CB -0.032 40.717 40.800 -0.084 0.000 0.981 30 D HN 0.368 nan 8.370 nan 0.000 0.475 31 I N 1.500 121.956 120.570 -0.191 0.000 2.394 31 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 31 I C 2.557 178.549 176.117 -0.207 0.000 1.136 31 I CA 0.560 61.688 61.300 -0.287 0.000 1.425 31 I CB -0.214 37.475 38.000 -0.518 0.000 1.079 31 I HN -0.110 nan 8.210 nan 0.000 0.425 32 A N 0.684 123.419 122.820 -0.142 0.000 1.908 32 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 32 A C 1.898 179.440 177.584 -0.070 0.000 1.181 32 A CA 2.025 54.010 52.037 -0.086 0.000 0.627 32 A CB -0.531 18.433 19.000 -0.061 0.000 0.818 32 A HN 0.360 nan 8.150 nan 0.000 0.445 33 D N 0.132 120.489 120.400 -0.072 0.000 2.348 33 D HA 0.142 4.782 4.640 -0.000 0.000 0.216 33 D C 0.882 177.148 176.300 -0.057 0.000 0.970 33 D CA 0.887 54.854 54.000 -0.055 0.000 0.889 33 D CB -0.297 40.474 40.800 -0.049 0.000 0.912 33 D HN 0.412 nan 8.370 nan 0.000 0.524 34 A N 1.178 123.949 122.820 -0.080 0.000 2.476 34 A HA 0.107 4.427 4.320 -0.000 0.000 0.275 34 A C 1.077 178.631 177.584 -0.050 0.000 1.133 34 A CA -0.022 51.970 52.037 -0.075 0.000 0.797 34 A CB -0.003 18.927 19.000 -0.117 0.000 1.081 34 A HN -0.002 nan 8.150 nan 0.000 0.510 35 I N 1.817 122.368 120.570 -0.033 0.000 3.616 35 I HA 0.028 4.198 4.170 -0.000 0.000 0.296 35 I C 1.572 177.683 176.117 -0.011 0.000 1.226 35 I CA 1.505 62.793 61.300 -0.019 0.000 1.394 35 I CB -0.721 37.270 38.000 -0.016 0.000 1.171 35 I HN 0.698 nan 8.210 nan 0.000 0.442 36 T N -2.036 112.511 114.554 -0.012 0.000 2.952 36 T HA 0.406 4.756 4.350 -0.000 0.000 0.286 36 T C 1.141 175.839 174.700 -0.003 0.000 1.024 36 T CA -0.534 61.562 62.100 -0.005 0.000 1.029 36 T CB 2.158 71.023 68.868 -0.005 0.000 1.094 36 T HN -0.019 nan 8.240 nan 0.000 0.515 37 R N 0.013 120.516 120.500 0.004 0.000 2.096 37 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 37 R C 2.290 178.594 176.300 0.006 0.000 1.127 37 R CA 1.567 57.673 56.100 0.010 0.000 0.968 37 R CB -0.313 29.995 30.300 0.013 0.000 0.861 37 R HN 0.775 nan 8.270 nan 0.000 0.440 38 E N 0.851 121.052 120.200 0.002 0.000 2.106 38 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 38 E C 1.195 177.792 176.600 -0.006 0.000 0.984 38 E CA 1.503 57.903 56.400 0.000 0.000 0.806 38 E CB -0.078 29.621 29.700 -0.001 0.000 0.750 38 E HN 0.180 nan 8.360 nan 0.000 0.458 39 D N -0.590 119.803 120.400 -0.012 0.000 2.149 39 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 39 D C 1.938 178.219 176.300 -0.031 0.000 0.990 39 D CA 1.071 55.057 54.000 -0.024 0.000 0.839 39 D CB -0.196 40.585 40.800 -0.032 0.000 0.948 39 D HN 0.121 nan 8.370 nan 0.000 0.460 40 V N 1.214 121.115 119.914 -0.022 0.000 2.270 40 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 40 V C 2.446 178.540 176.094 -0.000 0.000 1.043 40 V CA 1.550 63.838 62.300 -0.019 0.000 1.014 40 V CB -0.381 31.448 31.823 0.010 0.000 0.645 40 V HN 0.149 nan 8.190 nan 0.000 0.447 41 R N -0.048 120.459 120.500 0.011 0.000 2.117 41 R HA -0.263 4.077 4.340 -0.000 0.000 0.243 41 R C 2.310 178.617 176.300 0.012 0.000 1.143 41 R CA 1.974 58.085 56.100 0.018 0.000 0.968 41 R CB -0.443 29.866 30.300 0.016 0.000 0.863 41 R HN 0.651 nan 8.270 nan 0.000 0.444 42 E N 1.156 121.356 120.200 0.001 0.000 2.051 42 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 42 E C 2.042 178.640 176.600 -0.003 0.000 0.991 42 E CA 0.950 57.348 56.400 -0.002 0.000 0.799 42 E CB -0.003 29.691 29.700 -0.010 0.000 0.748 42 E HN 0.281 nan 8.360 nan 0.000 0.449 43 L N 0.297 121.509 121.223 -0.018 0.000 2.131 43 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 43 L C 2.452 179.329 176.870 0.012 0.000 1.092 43 L CA 0.450 55.274 54.840 -0.027 0.000 0.759 43 L CB -0.188 41.821 42.059 -0.083 0.000 0.903 43 L HN 0.117 nan 8.230 nan 0.000 0.435 44 V N -0.329 119.602 119.914 0.028 0.000 2.295 44 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 44 V C 2.017 178.144 176.094 0.055 0.000 1.049 44 V CA 1.864 64.200 62.300 0.062 0.000 1.024 44 V CB -0.469 31.391 31.823 0.062 0.000 0.648 44 V HN 0.447 nan 8.190 nan 0.000 0.447 45 D N -0.056 120.365 120.400 0.036 0.000 2.218 45 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 45 D C 1.932 178.251 176.300 0.032 0.000 0.976 45 D CA 0.981 54.999 54.000 0.030 0.000 0.853 45 D CB -0.121 40.691 40.800 0.020 0.000 0.939 45 D HN 0.573 nan 8.370 nan 0.000 0.481 46 E N -0.374 119.845 120.200 0.033 0.000 2.489 46 E HA 0.189 4.539 4.350 -0.000 0.000 0.193 46 E C 1.248 177.884 176.600 0.061 0.000 1.057 46 E CA 0.184 56.605 56.400 0.035 0.000 0.866 46 E CB 0.276 29.988 29.700 0.021 0.000 0.916 46 E HN 0.228 nan 8.360 nan 0.000 0.500 47 G N 1.159 110.007 108.800 0.080 0.000 2.175 47 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.265 47 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.265 47 G C 1.103 176.131 174.900 0.214 0.000 0.979 47 G CA 0.506 45.682 45.100 0.127 0.000 0.663 47 G HN 0.454 nan 8.290 nan 0.000 0.533 48 A N -0.800 122.108 122.820 0.147 0.000 1.969 48 A HA 0.472 4.792 4.320 -0.000 0.000 0.218 48 A C 1.193 178.871 177.584 0.158 0.000 1.169 48 A CA 1.329 53.437 52.037 0.118 0.000 0.635 48 A CB 0.040 19.033 19.000 -0.012 0.000 0.810 48 A HN 0.803 nan 8.150 nan 0.000 0.445 49 I N -0.170 120.517 120.570 0.194 0.000 2.406 49 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 49 I C -0.542 175.783 176.117 0.346 0.000 0.999 49 I CA -0.342 61.140 61.300 0.303 0.000 1.124 49 I CB 1.739 39.855 38.000 0.194 0.000 1.289 49 I HN 0.326 nan 8.210 nan 0.000 0.441 50 Q N 3.859 123.934 119.800 0.458 0.000 2.615 50 Q HA 0.810 5.150 4.340 -0.000 0.000 0.298 50 Q C -1.233 174.906 176.000 0.232 0.000 1.023 50 Q CA -1.079 54.900 55.803 0.293 0.000 0.768 50 Q CB 2.768 31.638 28.738 0.220 0.000 1.500 50 Q HN 0.718 nan 8.270 nan 0.000 0.441 51 A N 1.194 124.086 122.820 0.120 0.000 2.318 51 A HA 0.569 4.889 4.320 -0.000 0.000 0.317 51 A C -0.863 176.740 177.584 0.031 0.000 1.159 51 A CA -0.511 51.573 52.037 0.079 0.000 0.799 51 A CB 0.929 19.962 19.000 0.054 0.000 1.194 51 A HN 0.535 nan 8.150 nan 0.000 0.479 52 K N 1.152 121.568 120.400 0.026 0.000 2.230 52 K HA 0.224 4.544 4.320 -0.000 0.000 0.253 52 K C -0.541 176.050 176.600 -0.015 0.000 1.008 52 K CA 0.055 56.333 56.287 -0.015 0.000 0.910 52 K CB 0.383 32.882 32.500 -0.002 0.000 0.994 52 K HN 0.701 nan 8.250 nan 0.000 0.495 53 D N 2.127 122.511 120.400 -0.028 0.000 2.256 53 D HA 0.068 4.708 4.640 -0.000 0.000 0.250 53 D C -0.526 175.766 176.300 -0.013 0.000 1.093 53 D CA -0.225 53.763 54.000 -0.020 0.000 0.882 53 D CB 1.075 41.859 40.800 -0.027 0.000 1.185 53 D HN 0.368 nan 8.370 nan 0.000 0.437 54 K N 0.925 121.320 120.400 -0.008 0.000 2.249 54 K HA 0.259 4.579 4.320 -0.000 0.000 0.280 54 K C 0.298 176.893 176.600 -0.007 0.000 1.033 54 K CA -0.731 55.553 56.287 -0.006 0.000 0.946 54 K CB 1.343 33.841 32.500 -0.003 0.000 1.005 54 K HN 0.279 nan 8.250 nan 0.000 0.469 55 K N 0.715 121.111 120.400 -0.007 0.000 2.098 55 K HA 0.488 4.808 4.320 -0.000 0.000 0.244 55 K C -0.331 176.266 176.600 -0.005 0.000 1.014 55 K CA -0.853 55.430 56.287 -0.007 0.000 0.917 55 K CB 1.231 33.727 32.500 -0.007 0.000 1.072 55 K HN 0.727 nan 8.250 nan 0.000 0.477 56 G N 0.903 109.701 108.800 -0.005 0.000 2.682 56 G HA2 0.244 4.204 3.960 -0.000 0.000 0.300 56 G HA3 0.244 4.204 3.960 -0.000 0.000 0.300 56 G C -1.432 173.467 174.900 -0.003 0.000 1.391 56 G CA -1.005 44.093 45.100 -0.003 0.000 0.990 56 G HN 0.578 nan 8.290 nan 0.000 0.501 57 N N 0.665 119.364 118.700 -0.002 0.000 2.458 57 N HA 0.223 4.963 4.740 -0.000 0.000 0.258 57 N C 0.486 175.995 175.510 -0.002 0.000 1.219 57 N CA 0.179 53.228 53.050 -0.002 0.000 0.902 57 N CB 1.057 39.543 38.487 -0.001 0.000 1.076 57 N HN 0.324 nan 8.380 nan 0.000 0.455 58 S N 1.618 117.317 115.700 -0.002 0.000 2.531 58 S HA 0.146 4.616 4.470 -0.000 0.000 0.279 58 S C 1.226 175.825 174.600 -0.000 0.000 1.305 58 S CA -0.303 57.896 58.200 -0.001 0.000 1.058 58 S CB 0.770 63.969 63.200 -0.002 0.000 0.899 58 S HN 0.407 nan 8.310 nan 0.000 0.493 59 R N 1.883 122.383 120.500 -0.000 0.000 2.468 59 R HA 0.137 4.477 4.340 -0.000 0.000 0.280 59 R C 2.058 178.359 176.300 0.001 0.000 0.963 59 R CA 0.003 56.104 56.100 0.001 0.000 1.083 59 R CB 0.004 30.304 30.300 0.001 0.000 1.200 59 R HN 0.792 nan 8.270 nan 0.000 0.541 60 G N 1.775 110.575 108.800 0.001 0.000 2.514 60 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 60 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 60 G C 1.365 176.267 174.900 0.003 0.000 1.198 60 G CA 0.487 45.588 45.100 0.002 0.000 0.780 60 G HN 0.267 nan 8.290 nan 0.000 0.565 61 R N 0.720 121.221 120.500 0.003 0.000 2.152 61 R HA 0.074 4.415 4.340 -0.000 0.000 0.232 61 R C 2.891 179.194 176.300 0.006 0.000 1.117 61 R CA 0.943 57.046 56.100 0.004 0.000 0.981 61 R CB -0.345 29.957 30.300 0.004 0.000 0.870 61 R HN 0.371 nan 8.270 nan 0.000 0.451 62 A N 1.526 124.349 122.820 0.005 0.000 1.898 62 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 62 A C 2.096 179.684 177.584 0.006 0.000 1.181 62 A CA 1.032 53.072 52.037 0.005 0.000 0.620 62 A CB -0.262 18.740 19.000 0.004 0.000 0.819 62 A HN 0.195 nan 8.150 nan 0.000 0.442 63 R N -0.274 120.229 120.500 0.005 0.000 2.092 63 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 63 R C 2.128 178.433 176.300 0.007 0.000 1.119 63 R CA 1.463 57.566 56.100 0.005 0.000 0.970 63 R CB -0.283 30.020 30.300 0.004 0.000 0.864 63 R HN 0.661 nan 8.270 nan 0.000 0.440 64 E N 0.310 120.516 120.200 0.009 0.000 2.051 64 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 64 E C 2.109 178.719 176.600 0.017 0.000 0.991 64 E CA 0.935 57.343 56.400 0.013 0.000 0.799 64 E CB -0.073 29.634 29.700 0.012 0.000 0.748 64 E HN 0.223 nan 8.360 nan 0.000 0.449 65 R N 1.069 121.579 120.500 0.015 0.000 2.081 65 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 65 R C 2.231 178.542 176.300 0.017 0.000 1.131 65 R CA 1.666 57.777 56.100 0.019 0.000 0.960 65 R CB -0.043 30.266 30.300 0.015 0.000 0.856 65 R HN 0.188 nan 8.270 nan 0.000 0.436 66 Q N 0.048 119.855 119.800 0.011 0.000 2.135 66 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 66 Q C 2.024 178.026 176.000 0.005 0.000 0.981 66 Q CA 1.897 57.704 55.803 0.007 0.000 0.856 66 Q CB 0.076 28.816 28.738 0.004 0.000 0.902 66 Q HN 0.349 nan 8.270 nan 0.000 0.425 67 K N 0.238 120.643 120.400 0.008 0.000 2.001 67 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 67 K C 2.042 178.647 176.600 0.009 0.000 1.048 67 K CA 0.842 57.132 56.287 0.006 0.000 0.932 67 K CB 0.048 32.554 32.500 0.012 0.000 0.715 67 K HN 0.009 nan 8.250 nan 0.000 0.437 68 K N 0.992 121.412 120.400 0.033 0.000 2.044 68 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 68 K C 2.109 178.724 176.600 0.025 0.000 1.049 68 K CA 1.444 57.772 56.287 0.068 0.000 0.927 68 K CB -0.267 32.295 32.500 0.102 0.000 0.713 68 K HN 0.197 nan 8.250 nan 0.000 0.443 69 R N 0.273 120.784 120.500 0.018 0.000 2.115 69 R HA -0.009 4.331 4.340 -0.000 0.000 0.230 69 R C 2.308 178.590 176.300 -0.031 0.000 1.111 69 R CA 0.992 57.093 56.100 0.001 0.000 0.976 69 R CB -0.258 30.048 30.300 0.010 0.000 0.870 69 R HN 0.180 nan 8.270 nan 0.000 0.445 70 A N 1.406 124.207 122.820 -0.032 0.000 2.014 70 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 70 A C 2.003 179.544 177.584 -0.073 0.000 1.163 70 A CA 1.175 53.188 52.037 -0.040 0.000 0.652 70 A CB -0.104 18.880 19.000 -0.026 0.000 0.808 70 A HN 0.098 nan 8.150 nan 0.000 0.449 71 K N -0.840 119.495 120.400 -0.108 0.000 2.432 71 K HA 0.171 4.491 4.320 -0.000 0.000 0.196 71 K C 0.964 177.371 176.600 -0.321 0.000 1.038 71 K CA 1.295 57.470 56.287 -0.187 0.000 0.986 71 K CB -0.244 32.144 32.500 -0.186 0.000 0.782 71 K HN 0.800 nan 8.250 nan 0.000 0.485 72 G N -0.215 108.432 108.800 -0.254 0.000 2.184 72 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.206 72 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.206 72 G C -0.415 174.387 174.900 -0.164 0.000 0.995 72 G CA 0.048 45.016 45.100 -0.219 0.000 0.651 72 G HN 0.396 nan 8.290 nan 0.000 0.511 73 H N -0.021 119.050 119.070 0.002 0.000 2.570 73 H HA 0.586 5.142 4.556 -0.000 0.000 0.342 73 H C 1.121 176.450 175.328 0.002 0.000 1.245 73 H CA 0.386 56.435 56.048 0.002 0.000 1.318 73 H CB 0.445 30.208 29.762 0.002 0.000 1.694 73 H HN 0.376 nan 8.280 nan 0.000 0.592 74 Q N -0.162 119.728 119.800 0.151 0.000 2.468 74 Q HA -0.191 4.149 4.340 -0.000 0.000 0.289 74 Q C -0.434 175.597 176.000 0.052 0.000 1.299 74 Q CA 0.671 56.517 55.803 0.073 0.000 0.838 74 Q CB -1.138 27.637 28.738 0.061 0.000 1.195 74 Q HN 0.557 nan 8.270 nan 0.000 0.456 75 K N -0.523 119.909 120.400 0.053 0.000 3.054 75 K HA 0.235 4.555 4.320 -0.000 0.000 0.203 75 K C 0.423 177.042 176.600 0.031 0.000 1.126 75 K CA 0.195 56.503 56.287 0.035 0.000 1.023 75 K CB 1.214 33.732 32.500 0.030 0.000 0.722 75 K HN 0.275 nan 8.250 nan 0.000 0.441 76 G N 0.051 108.869 108.800 0.030 0.000 2.562 76 G HA2 0.336 4.296 3.960 -0.000 0.000 0.275 76 G HA3 0.336 4.296 3.960 -0.000 0.000 0.275 76 G C 1.132 176.042 174.900 0.017 0.000 1.196 76 G CA -0.004 45.110 45.100 0.024 0.000 0.908 76 G HN 0.147 nan 8.290 nan 0.000 0.524 77 A N 0.026 122.855 122.820 0.014 0.000 1.971 77 A HA -0.085 4.235 4.320 -0.000 0.000 0.222 77 A C 2.502 180.091 177.584 0.009 0.000 1.182 77 A CA 2.571 54.615 52.037 0.010 0.000 0.649 77 A CB -0.974 18.031 19.000 0.008 0.000 0.818 77 A HN 1.240 nan 8.150 nan 0.000 0.458 78 G N -2.079 106.726 108.800 0.008 0.000 2.679 78 G HA2 0.116 4.076 3.960 -0.000 0.000 0.212 78 G HA3 0.116 4.076 3.960 -0.000 0.000 0.212 78 G C 1.338 176.243 174.900 0.008 0.000 1.137 78 G CA 1.062 46.166 45.100 0.007 0.000 0.787 78 G HN 0.500 nan 8.290 nan 0.000 0.534 79 S N -0.572 115.134 115.700 0.010 0.000 2.523 79 S HA 0.235 4.705 4.470 -0.000 0.000 0.217 79 S C 1.008 175.615 174.600 0.011 0.000 0.996 79 S CA -0.485 57.722 58.200 0.011 0.000 0.921 79 S CB 0.506 63.715 63.200 0.016 0.000 0.829 79 S HN 0.329 nan 8.310 nan 0.000 0.495 80 R N 0.964 121.470 120.500 0.010 0.000 2.410 80 R HA 0.419 4.759 4.340 -0.000 0.000 0.288 80 R C 0.503 176.808 176.300 0.007 0.000 1.051 80 R CA -0.207 55.899 56.100 0.009 0.000 1.021 80 R CB 0.664 30.969 30.300 0.009 0.000 1.032 80 R HN -0.110 nan 8.270 nan 0.000 0.481 81 K N 0.470 120.874 120.400 0.006 0.000 2.443 81 K HA 0.200 4.520 4.320 -0.000 0.000 0.200 81 K C 0.493 177.096 176.600 0.005 0.000 1.278 81 K CA 0.415 56.705 56.287 0.005 0.000 0.925 81 K CB 0.815 33.318 32.500 0.005 0.000 1.225 81 K HN 0.700 nan 8.250 nan 0.000 0.514 82 G N 0.817 109.620 108.800 0.005 0.000 2.476 82 G HA2 0.289 4.249 3.960 -0.000 0.000 0.286 82 G HA3 0.289 4.249 3.960 -0.000 0.000 0.286 82 G C -0.785 174.117 174.900 0.005 0.000 1.177 82 G CA -0.327 44.776 45.100 0.005 0.000 0.870 82 G HN 0.042 nan 8.290 nan 0.000 0.528 83 K N 0.019 120.421 120.400 0.004 0.000 2.230 83 K HA 0.405 4.725 4.320 -0.000 0.000 0.253 83 K C 1.526 178.129 176.600 0.005 0.000 1.008 83 K CA 0.598 56.887 56.287 0.004 0.000 0.910 83 K CB 0.755 33.256 32.500 0.002 0.000 0.994 83 K HN 0.391 nan 8.250 nan 0.000 0.495 84 A N 2.378 125.201 122.820 0.005 0.000 1.873 84 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 84 A C 2.071 179.660 177.584 0.008 0.000 1.193 84 A CA 2.275 54.316 52.037 0.007 0.000 0.629 84 A CB -1.604 17.400 19.000 0.006 0.000 0.826 84 A HN 0.886 nan 8.150 nan 0.000 0.447 85 G N -1.081 107.723 108.800 0.006 0.000 2.501 85 G HA2 0.033 3.993 3.960 -0.000 0.000 0.220 85 G HA3 0.033 3.993 3.960 -0.000 0.000 0.220 85 G C 1.516 176.422 174.900 0.009 0.000 1.114 85 G CA 1.438 46.542 45.100 0.008 0.000 0.757 85 G HN 0.847 nan 8.290 nan 0.000 0.559 86 A N 0.697 123.521 122.820 0.007 0.000 1.898 86 A HA 0.160 4.480 4.320 -0.000 0.000 0.214 86 A C 2.419 180.009 177.584 0.009 0.000 1.183 86 A CA 1.102 53.143 52.037 0.007 0.000 0.622 86 A CB -0.214 18.790 19.000 0.006 0.000 0.824 86 A HN 0.327 nan 8.150 nan 0.000 0.444 87 R N -1.086 119.419 120.500 0.009 0.000 2.115 87 R HA 0.008 4.348 4.340 -0.000 0.000 0.226 87 R C 0.790 177.097 176.300 0.011 0.000 1.100 87 R CA 1.195 57.300 56.100 0.009 0.000 0.980 87 R CB 0.032 30.337 30.300 0.009 0.000 0.875 87 R HN 0.639 nan 8.270 nan 0.000 0.445 88 Q N 0.713 120.521 119.800 0.013 0.000 2.275 88 Q HA 0.109 4.449 4.340 -0.000 0.000 0.258 88 Q C -1.509 174.503 176.000 0.021 0.000 0.960 88 Q CA -0.476 55.337 55.803 0.017 0.000 0.801 88 Q CB 1.286 30.035 28.738 0.018 0.000 1.302 88 Q HN 0.011 nan 8.270 nan 0.000 0.433 89 N N 2.344 121.058 118.700 0.024 0.000 2.416 89 N HA -0.050 4.690 4.740 -0.000 0.000 0.271 89 N C 0.889 176.425 175.510 0.043 0.000 1.245 89 N CA 0.774 53.841 53.050 0.029 0.000 0.940 89 N CB 1.031 39.535 38.487 0.028 0.000 1.175 89 N HN 0.808 nan 8.380 nan 0.000 0.483 90 S N 4.045 119.769 115.700 0.040 0.000 2.402 90 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 90 S C 1.687 176.344 174.600 0.094 0.000 1.030 90 S CA 0.811 59.044 58.200 0.056 0.000 1.003 90 S CB -0.053 63.164 63.200 0.028 0.000 0.813 90 S HN 0.579 nan 8.310 nan 0.000 0.477 91 K N 1.177 121.625 120.400 0.080 0.000 2.062 91 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 91 K C 2.276 178.982 176.600 0.176 0.000 1.051 91 K CA 1.523 57.884 56.287 0.123 0.000 0.941 91 K CB -0.411 32.132 32.500 0.072 0.000 0.719 91 K HN 0.622 nan 8.250 nan 0.000 0.440 92 E N 0.573 120.837 120.200 0.106 0.000 2.085 92 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 92 E C 1.572 178.217 176.600 0.076 0.000 0.994 92 E CA 1.723 58.170 56.400 0.079 0.000 0.801 92 E CB -0.058 29.670 29.700 0.048 0.000 0.743 92 E HN 0.270 nan 8.360 nan 0.000 0.453 93 D N -0.289 120.164 120.400 0.089 0.000 2.144 93 D HA -0.185 4.455 4.640 -0.000 0.000 0.200 93 D C 1.581 177.942 176.300 0.102 0.000 0.978 93 D CA 1.105 55.150 54.000 0.075 0.000 0.833 93 D CB -0.260 40.585 40.800 0.076 0.000 0.961 93 D HN 0.411 nan 8.370 nan 0.000 0.470 94 W N 1.602 122.895 121.300 -0.012 0.000 2.388 94 W HA -0.116 4.544 4.660 -0.000 0.000 0.294 94 W C 1.366 177.875 176.519 -0.016 0.000 1.212 94 W CA 1.126 58.460 57.345 -0.017 0.000 1.271 94 W CB -0.159 29.287 29.460 -0.023 0.000 1.126 94 W HN 0.043 nan 8.180 nan 0.000 0.535 95 E N 0.492 120.619 120.200 -0.122 0.000 2.110 95 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 95 E C 2.381 178.835 176.600 -0.243 0.000 0.988 95 E CA 1.641 57.898 56.400 -0.238 0.000 0.804 95 E CB -0.500 29.186 29.700 -0.023 0.000 0.745 95 E HN 0.087 nan 8.360 nan 0.000 0.458 96 S N 0.675 116.292 115.700 -0.139 0.000 2.351 96 S HA -0.185 4.285 4.470 -0.000 0.000 0.220 96 S C 1.985 176.487 174.600 -0.163 0.000 1.035 96 S CA 1.225 59.359 58.200 -0.110 0.000 1.031 96 S CB -0.025 63.143 63.200 -0.053 0.000 0.928 96 S HN 0.148 nan 8.310 nan 0.000 0.433 97 R N 0.249 120.638 120.500 -0.186 0.000 2.080 97 R HA -0.021 4.319 4.340 -0.000 0.000 0.236 97 R C 2.279 178.385 176.300 -0.323 0.000 1.137 97 R CA 1.572 57.553 56.100 -0.199 0.000 0.943 97 R CB -0.563 29.657 30.300 -0.133 0.000 0.846 97 R HN 0.384 nan 8.270 nan 0.000 0.431 98 I N 1.189 121.384 120.570 -0.624 0.000 2.454 98 I HA -0.210 3.960 4.170 -0.000 0.000 0.254 98 I C 1.989 177.869 176.117 -0.395 0.000 1.156 98 I CA 1.360 62.239 61.300 -0.700 0.000 1.433 98 I CB -0.370 36.815 38.000 -1.359 0.000 1.082 98 I HN 0.174 nan 8.210 nan 0.000 0.432 99 R N 0.020 120.338 120.500 -0.304 0.000 2.075 99 R HA -0.023 4.317 4.340 -0.000 0.000 0.226 99 R C 2.336 178.570 176.300 -0.110 0.000 1.114 99 R CA 1.256 57.257 56.100 -0.165 0.000 0.972 99 R CB -0.261 29.966 30.300 -0.122 0.000 0.869 99 R HN 0.327 nan 8.270 nan 0.000 0.437 100 A N 1.164 123.914 122.820 -0.116 0.000 1.883 100 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 100 A C 2.034 179.580 177.584 -0.064 0.000 1.186 100 A CA 1.363 53.355 52.037 -0.074 0.000 0.624 100 A CB -0.472 18.486 19.000 -0.071 0.000 0.822 100 A HN 0.321 nan 8.150 nan 0.000 0.444 101 Q N -0.938 118.807 119.800 -0.093 0.000 2.124 101 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 101 Q C 2.345 178.322 176.000 -0.039 0.000 0.977 101 Q CA 1.586 57.346 55.803 -0.072 0.000 0.850 101 Q CB -0.140 28.555 28.738 -0.072 0.000 0.901 101 Q HN 0.621 nan 8.270 nan 0.000 0.429 102 R N -0.596 119.874 120.500 -0.049 0.000 2.115 102 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 102 R C 2.234 178.604 176.300 0.117 0.000 1.100 102 R CA 1.389 57.520 56.100 0.052 0.000 0.980 102 R CB -0.032 30.289 30.300 0.035 0.000 0.875 102 R HN 0.181 nan 8.270 nan 0.000 0.445 103 T N 1.012 115.596 114.554 0.049 0.000 2.737 103 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 103 T C 1.628 176.361 174.700 0.055 0.000 1.038 103 T CA 1.293 63.424 62.100 0.051 0.000 1.144 103 T CB -0.076 68.800 68.868 0.014 0.000 0.866 103 T HN 0.052 nan 8.240 nan 0.000 0.434 104 K N 1.630 122.049 120.400 0.032 0.000 2.001 104 K HA -0.024 4.296 4.320 -0.000 0.000 0.214 104 K C 2.056 178.697 176.600 0.067 0.000 1.050 104 K CA 1.532 57.834 56.287 0.025 0.000 0.934 104 K CB -0.980 31.514 32.500 -0.011 0.000 0.718 104 K HN 0.302 nan 8.250 nan 0.000 0.443 105 L N 0.175 121.468 121.223 0.116 0.000 2.127 105 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 105 L C 2.763 179.825 176.870 0.320 0.000 1.089 105 L CA 1.497 56.480 54.840 0.239 0.000 0.757 105 L CB -0.442 41.789 42.059 0.287 0.000 0.899 105 L HN 0.286 nan 8.230 nan 0.000 0.434 106 R N 0.524 121.175 120.500 0.253 0.000 2.075 106 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 106 R C 2.123 178.428 176.300 0.008 0.000 1.126 106 R CA 1.502 57.672 56.100 0.118 0.000 0.963 106 R CB 0.013 30.378 30.300 0.109 0.000 0.858 106 R HN 0.451 nan 8.270 nan 0.000 0.435 107 E N 0.514 120.731 120.200 0.029 0.000 2.047 107 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 107 E C 2.089 178.686 176.600 -0.004 0.000 0.987 107 E CA 1.149 57.550 56.400 0.002 0.000 0.799 107 E CB -0.142 29.562 29.700 0.007 0.000 0.752 107 E HN 0.340 nan 8.360 nan 0.000 0.449 108 L N 0.836 122.071 121.223 0.020 0.000 2.261 108 L HA -0.175 4.165 4.340 -0.000 0.000 0.216 108 L C 2.719 179.589 176.870 0.000 0.000 1.114 108 L CA 0.989 55.841 54.840 0.019 0.000 0.777 108 L CB -0.419 41.667 42.059 0.046 0.000 0.910 108 L HN 0.117 nan 8.230 nan 0.000 0.440 109 R N 0.162 120.640 120.500 -0.037 0.000 2.066 109 R HA -0.110 4.230 4.340 -0.000 0.000 0.224 109 R C 1.812 178.045 176.300 -0.112 0.000 1.122 109 R CA 1.349 57.378 56.100 -0.119 0.000 0.974 109 R CB 0.051 30.131 30.300 -0.368 0.000 0.871 109 R HN 0.309 nan 8.270 nan 0.000 0.435 110 D N 0.558 120.894 120.400 -0.106 0.000 2.117 110 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 110 D C 1.569 177.839 176.300 -0.051 0.000 0.982 110 D CA 1.092 55.044 54.000 -0.081 0.000 0.828 110 D CB -0.269 40.490 40.800 -0.069 0.000 0.967 110 D HN 0.451 nan 8.370 nan 0.000 0.464 111 E N 0.377 120.554 120.200 -0.038 0.000 2.267 111 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 111 E C 1.270 177.856 176.600 -0.022 0.000 0.998 111 E CA 1.229 57.614 56.400 -0.025 0.000 0.830 111 E CB -0.042 29.648 29.700 -0.016 0.000 0.751 111 E HN 0.331 nan 8.360 nan 0.000 0.491 112 G N -0.792 107.992 108.800 -0.027 0.000 2.258 112 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.233 112 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.233 112 G C 1.107 176.001 174.900 -0.010 0.000 1.006 112 G CA 0.571 45.658 45.100 -0.021 0.000 0.620 112 G HN 0.345 nan 8.290 nan 0.000 0.511 113 T N 0.723 115.274 114.554 -0.005 0.000 2.849 113 T HA 0.134 4.484 4.350 -0.000 0.000 0.270 113 T C 0.995 175.705 174.700 0.016 0.000 1.066 113 T CA 1.346 63.449 62.100 0.004 0.000 1.130 113 T CB 0.001 68.871 68.868 0.005 0.000 0.864 113 T HN 0.424 nan 8.240 nan 0.000 0.481 114 L N 1.295 122.533 121.223 0.024 0.000 2.386 114 L HA 0.423 4.763 4.340 -0.000 0.000 0.271 114 L C 0.167 177.062 176.870 0.040 0.000 0.993 114 L CA -0.968 53.904 54.840 0.052 0.000 0.819 114 L CB 2.063 44.188 42.059 0.109 0.000 1.294 114 L HN 0.035 nan 8.230 nan 0.000 0.414 115 S N -0.270 115.461 115.700 0.052 0.000 2.584 115 S HA 0.100 4.570 4.470 -0.000 0.000 0.273 115 S C 1.148 175.792 174.600 0.073 0.000 1.311 115 S CA -0.200 58.024 58.200 0.040 0.000 1.034 115 S CB 1.481 64.704 63.200 0.038 0.000 0.939 115 S HN 0.732 nan 8.310 nan 0.000 0.513 116 S N 1.657 117.381 115.700 0.040 0.000 2.512 116 S HA -0.178 4.292 4.470 -0.000 0.000 0.253 116 S C 1.627 176.315 174.600 0.147 0.000 0.984 116 S CA 1.084 59.326 58.200 0.071 0.000 0.962 116 S CB -1.054 62.151 63.200 0.009 0.000 0.747 116 S HN 1.039 nan 8.310 nan 0.000 0.525 117 S N 1.255 117.022 115.700 0.112 0.000 2.468 117 S HA 0.040 4.510 4.470 -0.000 0.000 0.226 117 S C 1.911 176.583 174.600 0.120 0.000 1.051 117 S CA 0.017 58.279 58.200 0.103 0.000 0.943 117 S CB -0.474 62.766 63.200 0.068 0.000 0.810 117 S HN 0.607 nan 8.310 nan 0.000 0.509 118 Q N 0.221 120.097 119.800 0.127 0.000 2.046 118 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 118 Q C 1.985 178.087 176.000 0.170 0.000 0.975 118 Q CA 1.613 57.493 55.803 0.130 0.000 0.836 118 Q CB -0.598 28.206 28.738 0.109 0.000 0.896 118 Q HN 0.710 nan 8.270 nan 0.000 0.428 119 Y N 2.074 122.413 120.300 0.066 0.000 2.053 119 Y HA -0.355 4.195 4.550 -0.000 0.000 0.277 119 Y C 2.523 178.493 175.900 0.117 0.000 1.159 119 Y CA 2.149 60.297 58.100 0.080 0.000 1.125 119 Y CB -0.219 38.263 38.460 0.036 0.000 0.969 119 Y HN -0.087 nan 8.280 nan 0.000 0.492 120 R N 1.177 121.716 120.500 0.064 0.000 2.113 120 R HA -0.224 4.116 4.340 -0.000 0.000 0.244 120 R C 2.233 178.538 176.300 0.009 0.000 1.142 120 R CA 2.224 58.299 56.100 -0.041 0.000 0.953 120 R CB -1.203 29.140 30.300 0.071 0.000 0.860 120 R HN 0.672 nan 8.270 nan 0.000 0.438 121 D N -0.469 119.969 120.400 0.064 0.000 2.097 121 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 121 D C 1.900 178.270 176.300 0.115 0.000 0.989 121 D CA 1.549 55.604 54.000 0.092 0.000 0.827 121 D CB 0.067 40.935 40.800 0.114 0.000 0.966 121 D HN 0.300 nan 8.370 nan 0.000 0.456 122 L N -0.196 121.105 121.223 0.131 0.000 2.017 122 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 122 L C 2.654 179.621 176.870 0.163 0.000 1.073 122 L CA 1.077 56.036 54.840 0.198 0.000 0.745 122 L CB -0.738 41.410 42.059 0.149 0.000 0.894 122 L HN 0.136 nan 8.230 nan 0.000 0.432 123 Y N 1.396 121.594 120.300 -0.171 0.000 2.040 123 Y HA -0.384 4.166 4.550 -0.000 0.000 0.275 123 Y C 2.365 178.216 175.900 -0.080 0.000 1.171 123 Y CA 2.161 60.125 58.100 -0.227 0.000 1.123 123 Y CB -0.255 37.885 38.460 -0.535 0.000 0.963 123 Y HN 0.243 nan 8.280 nan 0.000 0.493 124 D N -0.029 120.458 120.400 0.144 0.000 2.123 124 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 124 D C 2.015 178.295 176.300 -0.032 0.000 0.992 124 D CA 1.733 55.775 54.000 0.070 0.000 0.833 124 D CB -0.271 40.578 40.800 0.082 0.000 0.954 124 D HN 0.422 nan 8.370 nan 0.000 0.455 125 K N 0.257 120.635 120.400 -0.037 0.000 2.211 125 K HA 0.031 4.351 4.320 -0.000 0.000 0.203 125 K C 2.043 178.448 176.600 -0.325 0.000 1.050 125 K CA 0.882 57.057 56.287 -0.187 0.000 0.945 125 K CB 0.049 32.414 32.500 -0.226 0.000 0.732 125 K HN 0.043 nan 8.250 nan 0.000 0.451 126 A N 1.086 123.836 122.820 -0.118 0.000 1.872 126 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 126 A C 2.395 179.939 177.584 -0.066 0.000 1.187 126 A CA 1.675 53.682 52.037 -0.050 0.000 0.614 126 A CB -1.069 17.995 19.000 0.107 0.000 0.826 126 A HN 0.388 nan 8.150 nan 0.000 0.442 127 G N -0.766 107.960 108.800 -0.124 0.000 2.498 127 G HA2 0.092 4.052 3.960 -0.000 0.000 0.219 127 G HA3 0.092 4.052 3.960 -0.000 0.000 0.219 127 G C 1.231 176.174 174.900 0.070 0.000 1.119 127 G CA 1.087 46.188 45.100 0.002 0.000 0.766 127 G HN 0.744 nan 8.290 nan 0.000 0.552 128 G N -0.482 108.293 108.800 -0.041 0.000 2.985 128 G HA2 0.380 4.340 3.960 -0.000 0.000 0.209 128 G HA3 0.380 4.340 3.960 -0.000 0.000 0.209 128 G C 1.126 175.968 174.900 -0.095 0.000 1.165 128 G CA 0.422 45.475 45.100 -0.080 0.000 0.776 128 G HN 1.288 nan 8.290 nan 0.000 0.541 129 G N 0.414 109.203 108.800 -0.018 0.000 2.256 129 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.272 129 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.272 129 G C 0.748 175.538 174.900 -0.183 0.000 1.076 129 G CA 0.377 45.487 45.100 0.016 0.000 0.882 129 G HN 0.385 nan 8.290 nan 0.000 0.497 130 E N -1.086 118.829 120.200 -0.474 0.000 2.385 130 E HA 0.150 4.500 4.350 -0.000 0.000 0.194 130 E C 0.554 176.695 176.600 -0.766 0.000 1.013 130 E CA 0.549 56.511 56.400 -0.729 0.000 0.866 130 E CB 0.177 29.217 29.700 -1.099 0.000 0.832 130 E HN 0.656 nan 8.360 nan 0.000 0.500 131 F N 0.886 120.789 119.950 -0.078 0.000 2.449 131 F HA 0.261 4.788 4.527 -0.000 0.000 0.342 131 F C 1.125 176.912 175.800 -0.022 0.000 1.127 131 F CA -1.050 56.910 58.000 -0.066 0.000 0.975 131 F CB 1.457 40.406 39.000 -0.085 0.000 1.146 131 F HN -0.303 nan 8.300 nan 0.000 0.444 132 D N 0.870 121.363 120.400 0.155 0.000 2.178 132 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 132 D C 0.860 177.211 176.300 0.085 0.000 0.980 132 D CA 1.298 55.358 54.000 0.100 0.000 0.842 132 D CB 0.189 41.033 40.800 0.073 0.000 0.948 132 D HN 0.513 nan 8.370 nan 0.000 0.472 133 S N -2.117 113.637 115.700 0.089 0.000 2.727 133 S HA 0.314 4.784 4.470 -0.000 0.000 0.278 133 S C 0.774 175.385 174.600 0.018 0.000 1.186 133 S CA -0.713 57.510 58.200 0.039 0.000 0.836 133 S CB 1.413 64.628 63.200 0.025 0.000 1.186 133 S HN -0.190 nan 8.310 nan 0.000 0.499 134 V N 1.507 121.412 119.914 -0.016 0.000 2.270 134 V HA -0.071 4.049 4.120 -0.000 0.000 0.245 134 V C 3.119 179.185 176.094 -0.047 0.000 1.043 134 V CA 2.619 64.891 62.300 -0.046 0.000 1.014 134 V CB -1.676 30.123 31.823 -0.040 0.000 0.645 134 V HN 1.029 nan 8.190 nan 0.000 0.447 135 A N 0.012 122.820 122.820 -0.020 0.000 1.903 135 A HA -0.395 3.925 4.320 -0.000 0.000 0.219 135 A C 2.021 179.603 177.584 -0.002 0.000 1.191 135 A CA 2.709 54.740 52.037 -0.010 0.000 0.638 135 A CB -0.983 18.018 19.000 0.003 0.000 0.823 135 A HN 0.608 nan 8.150 nan 0.000 0.451 136 D N -1.236 119.177 120.400 0.021 0.000 2.178 136 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 136 D C 1.739 178.056 176.300 0.028 0.000 0.980 136 D CA 1.206 55.244 54.000 0.063 0.000 0.842 136 D CB -0.107 40.761 40.800 0.114 0.000 0.948 136 D HN 0.330 nan 8.370 nan 0.000 0.472 137 L N 0.795 121.946 121.223 -0.121 0.000 2.023 137 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 137 L C 1.886 178.622 176.870 -0.223 0.000 1.073 137 L CA 1.732 56.294 54.840 -0.464 0.000 0.745 137 L CB -0.678 41.045 42.059 -0.559 0.000 0.900 137 L HN 0.010 nan 8.230 nan 0.000 0.435 138 E N -0.439 119.688 120.200 -0.123 0.000 2.049 138 E HA -0.292 4.058 4.350 -0.000 0.000 0.198 138 E C 2.289 178.875 176.600 -0.023 0.000 1.007 138 E CA 1.705 58.067 56.400 -0.063 0.000 0.809 138 E CB -0.234 29.442 29.700 -0.041 0.000 0.749 138 E HN 0.458 nan 8.360 nan 0.000 0.450 139 R N -0.134 120.369 120.500 0.004 0.000 2.096 139 R HA -0.223 4.117 4.340 -0.000 0.000 0.240 139 R C 2.428 178.763 176.300 0.058 0.000 1.139 139 R CA 1.868 57.987 56.100 0.032 0.000 0.952 139 R CB -0.603 29.731 30.300 0.056 0.000 0.854 139 R HN 0.316 nan 8.270 nan 0.000 0.436 140 Y N 1.441 121.723 120.300 -0.029 0.000 2.181 140 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 140 Y C 2.040 177.931 175.900 -0.014 0.000 1.146 140 Y CA 1.453 59.560 58.100 0.011 0.000 1.164 140 Y CB -0.261 38.245 38.460 0.076 0.000 0.982 140 Y HN -0.023 nan 8.280 nan 0.000 0.515 141 I N 0.367 120.925 120.570 -0.021 0.000 2.248 141 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 141 I C 0.735 176.771 176.117 -0.135 0.000 1.107 141 I CA 1.609 62.854 61.300 -0.091 0.000 1.373 141 I CB -0.472 37.509 38.000 -0.031 0.000 1.055 141 I HN 0.211 nan 8.210 nan 0.000 0.418 142 D N 2.203 122.545 120.400 -0.097 0.000 2.652 142 D HA 0.337 4.977 4.640 -0.000 0.000 0.247 142 D C 0.744 176.978 176.300 -0.109 0.000 1.232 142 D CA 0.692 54.644 54.000 -0.080 0.000 0.863 142 D CB -0.493 40.280 40.800 -0.045 0.000 1.023 142 D HN 0.363 nan 8.370 nan 0.000 0.474 143 A N 0.000 122.707 122.820 -0.189 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.915 52.037 -0.203 0.000 0.836 143 A CB 0.000 18.930 19.000 -0.117 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486