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 3oas_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 L N 2.886 124.053 121.223 -0.093 0.000 4.648 2 L HA -0.226 4.114 4.340 -0.000 0.000 0.582 2 L C -0.489 176.145 176.870 -0.393 0.000 0.997 2 L CA 1.517 56.230 54.840 -0.211 0.000 0.508 2 L CB -1.082 40.762 42.059 -0.358 0.000 0.349 2 L HN 0.554 nan 8.230 nan 0.000 1.156 3 Q N 3.023 122.707 119.800 -0.192 0.000 2.736 3 Q HA 0.498 4.838 4.340 -0.000 0.000 0.273 3 Q C -2.912 173.057 176.000 -0.051 0.000 0.948 3 Q CA -1.760 53.835 55.803 -0.347 0.000 0.854 3 Q CB 1.494 29.744 28.738 -0.814 0.000 1.569 3 Q HN 0.268 nan 8.270 nan 0.000 0.405 4 P HA -0.038 nan 4.420 nan 0.000 0.263 4 P C 0.057 177.235 177.300 -0.203 0.000 1.195 4 P CA 0.047 63.041 63.100 -0.177 0.000 0.762 4 P CB 1.044 32.621 31.700 -0.206 0.000 0.799 5 K N 4.334 124.666 120.400 -0.113 0.000 2.074 5 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 5 K C 1.093 177.657 176.600 -0.060 0.000 1.048 5 K CA 1.619 57.862 56.287 -0.075 0.000 0.926 5 K CB 0.052 32.521 32.500 -0.051 0.000 0.713 5 K HN 0.715 nan 8.250 nan 0.000 0.444 6 R N -3.476 116.988 120.500 -0.060 0.000 2.795 6 R HA 0.605 4.945 4.340 -0.000 0.000 0.268 6 R C -1.203 175.090 176.300 -0.012 0.000 1.041 6 R CA -0.962 55.125 56.100 -0.021 0.000 0.927 6 R CB 1.409 31.700 30.300 -0.015 0.000 1.235 6 R HN -0.150 nan 8.270 nan 0.000 0.463 7 T N 0.305 114.877 114.554 0.029 0.000 3.159 7 T HA 0.179 4.529 4.350 -0.000 0.000 0.343 7 T C -0.556 174.157 174.700 0.023 0.000 1.364 7 T CA -0.736 61.401 62.100 0.061 0.000 1.102 7 T CB 1.745 70.707 68.868 0.157 0.000 1.263 7 T HN 0.557 nan 8.240 nan 0.000 0.477 8 K N 1.129 121.517 120.400 -0.022 0.000 2.555 8 K HA 0.322 4.642 4.320 -0.000 0.000 0.193 8 K C -0.654 175.559 176.600 -0.644 0.000 1.032 8 K CA 0.493 56.617 56.287 -0.271 0.000 1.004 8 K CB -0.186 32.155 32.500 -0.266 0.000 0.804 8 K HN 0.431 nan 8.250 nan 0.000 0.496 9 F N -0.643 119.333 119.950 0.044 0.000 2.653 9 F HA 0.335 4.862 4.527 0.000 0.000 0.327 9 F C 0.947 176.782 175.800 0.059 0.000 1.195 9 F CA -0.997 57.022 58.000 0.032 0.000 0.993 9 F CB 1.560 40.563 39.000 0.006 0.000 1.259 9 F HN -0.346 nan 8.300 nan 0.000 0.478 10 R N 1.598 122.201 120.500 0.171 0.000 2.070 10 R HA -0.004 4.336 4.340 -0.000 0.000 0.233 10 R C -0.114 176.215 176.300 0.048 0.000 1.137 10 R CA 1.187 57.353 56.100 0.109 0.000 0.945 10 R CB 0.038 30.369 30.300 0.051 0.000 0.845 10 R HN 0.538 nan 8.270 nan 0.000 0.430 11 K N -0.081 120.344 120.400 0.042 0.000 2.371 11 K HA 0.393 4.713 4.320 -0.000 0.000 0.251 11 K C -0.231 176.356 176.600 -0.021 0.000 0.934 11 K CA -0.435 55.832 56.287 -0.033 0.000 0.798 11 K CB 2.762 35.230 32.500 -0.052 0.000 1.204 11 K HN -0.122 nan 8.250 nan 0.000 0.427 12 M N 0.809 120.381 119.600 -0.047 0.000 2.705 12 M HA 0.261 4.741 4.480 -0.000 0.000 0.272 12 M C 1.140 177.420 176.300 -0.033 0.000 1.172 12 M CA -0.363 54.901 55.300 -0.061 0.000 0.901 12 M CB 0.848 33.436 32.600 -0.020 0.000 1.516 12 M HN 0.718 nan 8.290 nan 0.000 0.530 13 H N -0.146 118.892 119.070 -0.053 0.000 2.281 13 H HA -0.006 4.550 4.556 -0.000 0.000 0.310 13 H C 1.333 176.635 175.328 -0.044 0.000 1.052 13 H CA 1.778 57.797 56.048 -0.048 0.000 1.331 13 H CB 0.519 30.251 29.762 -0.049 0.000 1.419 13 H HN 0.508 nan 8.280 nan 0.000 0.518 14 K N -2.245 118.222 120.400 0.112 0.000 1.480 14 K HA 0.012 4.332 4.320 -0.000 0.000 0.089 14 K C 0.800 177.414 176.600 0.023 0.000 2.329 14 K CA 0.711 57.018 56.287 0.033 0.000 1.050 14 K CB -0.247 32.257 32.500 0.006 0.000 2.578 14 K HN 0.554 nan 8.250 nan 0.000 0.366 15 G N 2.175 110.994 108.800 0.031 0.000 2.578 15 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.313 15 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.313 15 G C -0.794 174.110 174.900 0.006 0.000 1.324 15 G CA 0.993 46.104 45.100 0.018 0.000 0.955 15 G HN 0.707 nan 8.290 nan 0.000 0.541 16 R N -1.798 118.707 120.500 0.009 0.000 3.329 16 R HA 0.265 4.605 4.340 -0.000 0.000 0.251 16 R C -1.058 175.248 176.300 0.010 0.000 1.023 16 R CA -0.925 55.180 56.100 0.008 0.000 1.009 16 R CB -0.051 30.249 30.300 0.001 0.000 1.250 16 R HN 0.524 nan 8.270 nan 0.000 0.518 17 N N 1.410 120.117 118.700 0.013 0.000 2.415 17 N HA 0.214 4.954 4.740 -0.000 0.000 0.248 17 N C -0.327 175.190 175.510 0.011 0.000 1.271 17 N CA -0.069 52.990 53.050 0.014 0.000 0.913 17 N CB 0.426 38.923 38.487 0.017 0.000 1.129 17 N HN 0.466 nan 8.380 nan 0.000 0.444 18 R N 0.438 120.945 120.500 0.011 0.000 2.499 18 R HA 0.271 4.611 4.340 -0.000 0.000 0.252 18 R C -0.008 176.297 176.300 0.010 0.000 1.309 18 R CA -0.372 55.734 56.100 0.009 0.000 1.425 18 R CB -0.101 30.202 30.300 0.006 0.000 1.392 18 R HN 0.898 nan 8.270 nan 0.000 0.766 19 G N 1.300 110.107 108.800 0.012 0.000 2.881 19 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.681 19 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.681 19 G C -0.257 174.650 174.900 0.012 0.000 1.567 19 G CA -0.507 44.600 45.100 0.012 0.000 1.013 19 G HN 0.354 nan 8.290 nan 0.000 0.580 20 L N -1.725 119.505 121.223 0.013 0.000 2.492 20 L HA 0.028 4.368 4.340 -0.000 0.000 0.668 20 L C 1.173 178.050 176.870 0.013 0.000 1.022 20 L CA 1.026 55.873 54.840 0.012 0.000 1.371 20 L CB -2.074 39.990 42.059 0.009 0.000 2.041 20 L HN 2.446 nan 8.230 nan 0.000 0.953 21 A N 3.812 126.641 122.820 0.014 0.000 2.280 21 A HA 0.598 4.918 4.320 -0.000 0.000 0.268 21 A C 1.076 178.667 177.584 0.013 0.000 1.111 21 A CA 0.127 52.173 52.037 0.015 0.000 0.814 21 A CB 0.484 19.495 19.000 0.017 0.000 1.093 21 A HN 0.705 nan 8.150 nan 0.000 0.498 22 Q N -0.291 119.518 119.800 0.014 0.000 2.422 22 Q HA 0.126 4.466 4.340 -0.000 0.000 0.255 22 Q C 0.984 176.993 176.000 0.014 0.000 0.864 22 Q CA 0.930 56.740 55.803 0.012 0.000 0.968 22 Q CB 0.025 28.770 28.738 0.011 0.000 1.130 22 Q HN 0.821 nan 8.270 nan 0.000 0.556 23 G N 1.438 110.250 108.800 0.020 0.000 3.161 23 G HA2 0.315 4.275 3.960 -0.000 0.000 0.293 23 G HA3 0.315 4.275 3.960 -0.000 0.000 0.293 23 G C 0.339 175.255 174.900 0.027 0.000 0.893 23 G CA -0.014 45.103 45.100 0.028 0.000 1.756 23 G HN 0.010 nan 8.290 nan 0.000 0.549 24 T N 1.020 115.586 114.554 0.019 0.000 2.837 24 T HA 0.003 4.353 4.350 -0.000 0.000 0.242 24 T C 0.990 175.701 174.700 0.017 0.000 1.044 24 T CA 0.327 62.437 62.100 0.017 0.000 1.202 24 T CB -0.088 68.786 68.868 0.009 0.000 0.905 24 T HN 0.361 nan 8.240 nan 0.000 0.413 25 D N 1.630 122.033 120.400 0.005 0.000 2.346 25 D HA 0.146 4.786 4.640 -0.000 0.000 0.236 25 D C -0.179 176.129 176.300 0.013 0.000 1.259 25 D CA -0.015 53.982 54.000 -0.004 0.000 0.898 25 D CB 0.515 41.299 40.800 -0.026 0.000 1.178 25 D HN 0.026 nan 8.370 nan 0.000 0.457 26 V N 1.382 121.298 119.914 0.004 0.000 2.299 26 V HA 0.053 4.173 4.120 -0.000 0.000 0.255 26 V C 1.058 177.159 176.094 0.013 0.000 1.100 26 V CA -0.141 62.185 62.300 0.044 0.000 0.938 26 V CB 0.430 32.267 31.823 0.023 0.000 1.139 26 V HN 0.400 nan 8.190 nan 0.000 0.490 27 S N 2.553 118.268 115.700 0.024 0.000 2.593 27 S HA 0.293 4.763 4.470 -0.000 0.000 0.217 27 S C 0.803 175.054 174.600 -0.582 0.000 0.966 27 S CA 0.478 58.535 58.200 -0.238 0.000 0.914 27 S CB -0.089 62.931 63.200 -0.301 0.000 0.776 27 S HN 0.731 nan 8.310 nan 0.000 0.523 28 F N 0.256 120.092 119.950 -0.191 0.000 2.017 28 F HA 0.400 4.927 4.527 0.000 0.000 0.245 28 F C 1.602 177.336 175.800 -0.111 0.000 1.060 28 F CA -0.252 57.506 58.000 -0.403 0.000 1.231 28 F CB -0.540 37.850 39.000 -1.016 0.000 1.527 28 F HN 0.144 nan 8.300 nan 0.000 0.636 29 G N -0.148 108.941 108.800 0.482 0.000 2.531 29 G HA2 0.383 4.343 3.960 -0.000 0.000 0.313 29 G HA3 0.383 4.343 3.960 -0.000 0.000 0.313 29 G C 0.498 175.533 174.900 0.224 0.000 1.238 29 G CA 0.173 45.630 45.100 0.593 0.000 0.994 29 G HN 0.217 nan 8.290 nan 0.000 0.493 30 S N -1.677 114.085 115.700 0.104 0.000 2.575 30 S HA 0.358 4.828 4.470 -0.000 0.000 0.215 30 S C -0.078 174.154 174.600 -0.612 0.000 0.966 30 S CA -0.178 57.875 58.200 -0.245 0.000 0.911 30 S CB -0.137 62.874 63.200 -0.315 0.000 0.780 30 S HN 0.276 nan 8.310 nan 0.000 0.514 31 F N 0.599 120.607 119.950 0.097 0.000 2.573 31 F HA 0.718 5.245 4.527 0.000 0.000 0.316 31 F C 0.497 176.386 175.800 0.149 0.000 1.148 31 F CA -0.702 57.306 58.000 0.013 0.000 0.940 31 F CB 2.078 41.062 39.000 -0.027 0.000 1.214 31 F HN 0.174 nan 8.300 nan 0.000 0.448 32 G N 2.040 111.006 108.800 0.277 0.000 2.725 32 G HA2 0.685 4.645 3.960 -0.000 0.000 0.288 32 G HA3 0.685 4.645 3.960 -0.000 0.000 0.288 32 G C -2.342 172.784 174.900 0.375 0.000 1.399 32 G CA -0.863 44.480 45.100 0.406 0.000 0.859 32 G HN 0.620 nan 8.290 nan 0.000 0.479 33 L N 0.761 122.109 121.223 0.207 0.000 2.319 33 L HA 0.538 4.878 4.340 -0.000 0.000 0.281 33 L C -0.068 176.841 176.870 0.066 0.000 1.005 33 L CA -0.912 53.968 54.840 0.067 0.000 0.828 33 L CB 1.520 43.356 42.059 -0.372 0.000 1.227 33 L HN 0.397 nan 8.230 nan 0.000 0.415 34 K N 2.472 122.926 120.400 0.091 0.000 2.168 34 K HA 0.436 4.756 4.320 -0.000 0.000 0.258 34 K C 0.519 177.156 176.600 0.061 0.000 1.010 34 K CA 0.761 57.089 56.287 0.069 0.000 0.929 34 K CB 1.598 34.142 32.500 0.073 0.000 0.998 34 K HN 0.632 nan 8.250 nan 0.000 0.479 35 A N 1.438 124.286 122.820 0.046 0.000 1.833 35 A HA 0.098 4.418 4.320 -0.000 0.000 0.215 35 A C -0.209 177.403 177.584 0.047 0.000 1.275 35 A CA 1.132 53.194 52.037 0.041 0.000 0.602 35 A CB -0.527 18.491 19.000 0.030 0.000 0.929 35 A HN 0.761 nan 8.150 nan 0.000 0.462 36 V N -0.813 119.126 119.914 0.042 0.000 5.979 36 V HA 0.197 4.317 4.120 -0.000 0.000 0.296 36 V C 0.325 176.441 176.094 0.038 0.000 0.582 36 V CA 0.871 63.197 62.300 0.042 0.000 0.932 36 V CB -2.447 29.408 31.823 0.053 0.000 1.005 36 V HN 2.348 nan 8.190 nan 0.000 0.511 37 G N 2.599 111.418 108.800 0.032 0.000 2.339 37 G HA2 0.369 4.329 3.960 -0.000 0.000 0.381 37 G HA3 0.369 4.329 3.960 -0.000 0.000 0.381 37 G C -1.045 173.871 174.900 0.026 0.000 1.400 37 G CA -0.490 44.627 45.100 0.029 0.000 1.002 37 G HN 0.742 nan 8.290 nan 0.000 0.633 38 R N -0.342 120.172 120.500 0.024 0.000 2.923 38 R HA 0.912 5.252 4.340 -0.000 0.000 0.252 38 R C 0.509 176.824 176.300 0.025 0.000 1.130 38 R CA -0.265 55.849 56.100 0.023 0.000 1.043 38 R CB 1.678 31.990 30.300 0.020 0.000 1.205 38 R HN 2.378 nan 8.270 nan 0.000 0.495 39 G N 0.477 109.292 108.800 0.025 0.000 2.298 39 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.309 39 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.309 39 G C -1.628 173.292 174.900 0.033 0.000 1.279 39 G CA -0.843 44.274 45.100 0.029 0.000 1.042 39 G HN 0.767 nan 8.290 nan 0.000 0.480 40 R N -1.035 119.490 120.500 0.042 0.000 2.621 40 R HA 0.791 5.131 4.340 -0.000 0.000 0.292 40 R C -1.528 174.808 176.300 0.059 0.000 0.969 40 R CA -0.966 55.164 56.100 0.051 0.000 0.887 40 R CB 1.890 32.227 30.300 0.061 0.000 1.180 40 R HN 0.423 nan 8.270 nan 0.000 0.450 41 L N 2.426 123.681 121.223 0.054 0.000 2.280 41 L HA 0.311 4.651 4.340 -0.000 0.000 0.287 41 L C -0.002 176.912 176.870 0.072 0.000 1.023 41 L CA -0.009 54.862 54.840 0.051 0.000 0.819 41 L CB 1.950 44.025 42.059 0.026 0.000 1.212 41 L HN 0.756 nan 8.230 nan 0.000 0.420 42 T N 2.274 116.884 114.554 0.092 0.000 2.932 42 T HA 0.106 4.456 4.350 -0.000 0.000 0.312 42 T C 1.515 176.267 174.700 0.086 0.000 1.071 42 T CA 0.389 62.570 62.100 0.135 0.000 1.128 42 T CB 1.180 70.086 68.868 0.063 0.000 0.984 42 T HN 0.752 nan 8.240 nan 0.000 0.549 43 A N 3.540 126.433 122.820 0.122 0.000 1.986 43 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 43 A C 2.338 179.939 177.584 0.028 0.000 1.171 43 A CA 1.520 53.585 52.037 0.047 0.000 0.640 43 A CB -0.360 18.701 19.000 0.102 0.000 0.811 43 A HN 0.838 nan 8.150 nan 0.000 0.451 44 R N -1.052 119.471 120.500 0.039 0.000 2.080 44 R HA -0.055 4.285 4.340 -0.000 0.000 0.222 44 R C 2.459 178.770 176.300 0.019 0.000 1.107 44 R CA 1.216 57.326 56.100 0.017 0.000 0.980 44 R CB -0.383 29.913 30.300 -0.006 0.000 0.879 44 R HN 0.693 nan 8.270 nan 0.000 0.439 45 Q N 0.986 120.799 119.800 0.021 0.000 2.077 45 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 45 Q C 2.332 178.370 176.000 0.064 0.000 0.989 45 Q CA 2.029 57.850 55.803 0.031 0.000 0.853 45 Q CB -0.392 28.366 28.738 0.033 0.000 0.907 45 Q HN 0.499 nan 8.270 nan 0.000 0.418 46 I N -1.759 118.855 120.570 0.074 0.000 2.353 46 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 46 I C 2.196 178.412 176.117 0.165 0.000 1.119 46 I CA 1.201 62.586 61.300 0.141 0.000 1.417 46 I CB -0.426 37.590 38.000 0.026 0.000 1.078 46 I HN 0.063 nan 8.210 nan 0.000 0.421 47 E N 1.836 122.082 120.200 0.077 0.000 2.072 47 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 47 E C 2.356 178.988 176.600 0.055 0.000 0.985 47 E CA 1.541 57.980 56.400 0.065 0.000 0.801 47 E CB -0.000 29.717 29.700 0.029 0.000 0.750 47 E HN 0.598 nan 8.360 nan 0.000 0.452 48 A N 1.083 123.925 122.820 0.037 0.000 1.898 48 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 48 A C 2.361 179.944 177.584 -0.002 0.000 1.181 48 A CA 1.862 53.908 52.037 0.014 0.000 0.620 48 A CB -0.518 18.486 19.000 0.006 0.000 0.819 48 A HN 0.278 nan 8.150 nan 0.000 0.442 49 A N -0.715 122.111 122.820 0.009 0.000 2.067 49 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 49 A C 2.222 179.672 177.584 -0.223 0.000 1.158 49 A CA 1.485 53.475 52.037 -0.078 0.000 0.661 49 A CB -0.416 18.577 19.000 -0.012 0.000 0.801 49 A HN 0.529 nan 8.150 nan 0.000 0.452 50 R N -0.482 119.987 120.500 -0.052 0.000 2.080 50 R HA -0.018 4.322 4.340 -0.000 0.000 0.222 50 R C 2.382 178.669 176.300 -0.022 0.000 1.107 50 R CA 1.018 57.103 56.100 -0.025 0.000 0.980 50 R CB -0.303 30.122 30.300 0.208 0.000 0.879 50 R HN 0.541 nan 8.270 nan 0.000 0.439 51 R N 0.362 120.861 120.500 -0.001 0.000 2.097 51 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 51 R C 2.031 178.321 176.300 -0.018 0.000 1.135 51 R CA 2.047 58.145 56.100 -0.003 0.000 0.934 51 R CB -0.451 29.850 30.300 0.002 0.000 0.846 51 R HN 0.270 nan 8.270 nan 0.000 0.431 52 A N 1.059 123.861 122.820 -0.030 0.000 2.067 52 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 52 A C 2.167 179.732 177.584 -0.032 0.000 1.158 52 A CA 1.457 53.476 52.037 -0.030 0.000 0.661 52 A CB -0.585 18.395 19.000 -0.032 0.000 0.801 52 A HN 0.654 nan 8.150 nan 0.000 0.452 53 M N -0.724 118.848 119.600 -0.047 0.000 2.077 53 M HA -0.109 4.371 4.480 -0.000 0.000 0.261 53 M C 1.816 178.116 176.300 -0.001 0.000 1.070 53 M CA 2.380 57.669 55.300 -0.018 0.000 1.125 53 M CB -0.572 31.991 32.600 -0.062 0.000 1.339 53 M HN 0.251 nan 8.290 nan 0.000 0.409 54 T N 0.484 115.034 114.554 -0.006 0.000 2.915 54 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 54 T C 1.730 176.420 174.700 -0.016 0.000 1.071 54 T CA 1.287 63.382 62.100 -0.007 0.000 1.132 54 T CB -0.345 68.521 68.868 -0.004 0.000 0.878 54 T HN 0.345 nan 8.240 nan 0.000 0.479 55 R N 1.744 122.234 120.500 -0.017 0.000 2.083 55 R HA 0.008 4.348 4.340 -0.000 0.000 0.237 55 R C 2.456 178.741 176.300 -0.024 0.000 1.137 55 R CA 1.755 57.843 56.100 -0.019 0.000 0.951 55 R CB -1.042 29.247 30.300 -0.018 0.000 0.851 55 R HN 0.387 nan 8.270 nan 0.000 0.434 56 A N -0.135 122.668 122.820 -0.028 0.000 1.845 56 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 56 A C 2.258 179.815 177.584 -0.044 0.000 1.195 56 A CA 2.252 54.266 52.037 -0.038 0.000 0.616 56 A CB -1.247 17.726 19.000 -0.044 0.000 0.832 56 A HN 0.304 nan 8.150 nan 0.000 0.443 57 V N -2.975 116.910 119.914 -0.048 0.000 2.594 57 V HA -0.076 4.044 4.120 -0.000 0.000 0.253 57 V C 1.001 177.070 176.094 -0.041 0.000 1.069 57 V CA 1.671 63.939 62.300 -0.053 0.000 1.082 57 V CB -1.382 30.406 31.823 -0.058 0.000 0.680 57 V HN 0.672 nan 8.190 nan 0.000 0.469 58 K N -0.715 119.666 120.400 -0.033 0.000 1.860 58 K HA -0.282 4.038 4.320 -0.000 0.000 0.320 58 K C 0.659 177.243 176.600 -0.027 0.000 1.716 58 K CA 1.563 57.834 56.287 -0.027 0.000 0.609 58 K CB -0.987 31.498 32.500 -0.025 0.000 0.915 58 K HN 0.413 nan 8.250 nan 0.000 0.766 59 R N 2.586 123.072 120.500 -0.024 0.000 4.154 59 R HA 0.027 4.367 4.340 -0.000 0.000 0.186 59 R C -0.689 175.595 176.300 -0.027 0.000 1.750 59 R CA 0.554 56.640 56.100 -0.023 0.000 1.431 59 R CB -0.335 29.955 30.300 -0.017 0.000 1.383 59 R HN 0.218 nan 8.270 nan 0.000 0.788 60 Q N -0.002 119.777 119.800 -0.035 0.000 2.315 60 Q HA 0.411 4.751 4.340 -0.000 0.000 0.273 60 Q C -0.253 175.716 176.000 -0.052 0.000 1.053 60 Q CA -0.383 55.397 55.803 -0.039 0.000 0.817 60 Q CB 2.464 31.178 28.738 -0.041 0.000 1.326 60 Q HN 0.615 nan 8.270 nan 0.000 0.423 61 G N 1.945 110.714 108.800 -0.052 0.000 2.693 61 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.226 61 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.226 61 G C -1.008 173.815 174.900 -0.128 0.000 1.354 61 G CA -0.209 44.848 45.100 -0.071 0.000 0.873 61 G HN 0.512 nan 8.290 nan 0.000 0.562 62 K N -1.034 119.238 120.400 -0.213 0.000 2.259 62 K HA 0.824 5.144 4.320 -0.000 0.000 0.249 62 K C -1.009 175.284 176.600 -0.510 0.000 0.942 62 K CA -0.795 55.226 56.287 -0.443 0.000 0.816 62 K CB 1.392 33.472 32.500 -0.700 0.000 1.155 62 K HN 0.622 nan 8.250 nan 0.000 0.428 63 I N 3.103 123.314 120.570 -0.597 0.000 2.499 63 I HA 0.469 4.639 4.170 -0.000 0.000 0.288 63 I C -1.198 174.661 176.117 -0.430 0.000 1.048 63 I CA -0.299 60.795 61.300 -0.342 0.000 1.062 63 I CB 1.278 39.231 38.000 -0.078 0.000 1.238 63 I HN 0.481 nan 8.210 nan 0.000 0.426 64 W N 6.360 127.710 121.300 0.083 0.000 2.902 64 W HA 0.698 5.358 4.660 0.000 0.000 0.346 64 W C -0.818 175.669 176.519 -0.053 0.000 1.139 64 W CA -0.801 56.519 57.345 -0.041 0.000 1.139 64 W CB 1.664 31.015 29.460 -0.181 0.000 1.439 64 W HN 0.120 nan 8.180 nan 0.000 0.558 65 I N 1.945 122.582 120.570 0.112 0.000 2.503 65 I HA 0.274 4.444 4.170 -0.000 0.000 0.282 65 I C 0.993 177.056 176.117 -0.089 0.000 1.059 65 I CA -0.594 60.661 61.300 -0.076 0.000 1.081 65 I CB 2.179 40.132 38.000 -0.077 0.000 1.210 65 I HN 0.360 nan 8.210 nan 0.000 0.450 66 R N 2.809 123.239 120.500 -0.117 0.000 2.100 66 R HA 0.076 4.416 4.340 -0.000 0.000 0.220 66 R C 0.588 176.870 176.300 -0.030 0.000 1.091 66 R CA 0.786 56.843 56.100 -0.072 0.000 0.986 66 R CB 0.315 30.594 30.300 -0.035 0.000 0.888 66 R HN 0.560 nan 8.270 nan 0.000 0.444 67 V N -0.186 119.684 119.914 -0.073 0.000 2.455 67 V HA 0.272 4.392 4.120 -0.000 0.000 0.273 67 V C -0.467 175.638 176.094 0.017 0.000 1.045 67 V CA -0.445 61.836 62.300 -0.032 0.000 0.976 67 V CB 0.312 32.084 31.823 -0.084 0.000 0.993 67 V HN -0.047 nan 8.190 nan 0.000 0.475 68 F N 7.301 127.214 119.950 -0.062 0.000 2.482 68 F HA 0.636 5.163 4.527 -0.000 0.000 0.331 68 F C -1.430 174.357 175.800 -0.023 0.000 1.115 68 F CA -2.133 55.835 58.000 -0.053 0.000 0.955 68 F CB 2.312 41.277 39.000 -0.059 0.000 1.136 68 F HN 0.416 nan 8.300 nan 0.000 0.452 69 P HA -0.295 nan 4.420 nan 0.000 0.211 69 P C 0.545 177.866 177.300 0.035 0.000 1.038 69 P CA 2.812 65.735 63.100 -0.295 0.000 0.988 69 P CB 0.047 31.408 31.700 -0.566 0.000 0.758 70 D N -3.209 117.289 120.400 0.164 0.000 4.295 70 D HA -0.227 4.413 4.640 -0.000 0.000 0.191 70 D C 0.227 176.727 176.300 0.334 0.000 1.005 70 D CA 1.928 56.111 54.000 0.306 0.000 2.235 70 D CB -1.619 39.351 40.800 0.284 0.000 1.149 70 D HN 0.247 nan 8.370 nan 0.000 0.414 71 K N 1.273 121.829 120.400 0.260 0.000 2.412 71 K HA 0.212 4.532 4.320 -0.000 0.000 0.281 71 K C -2.054 174.700 176.600 0.256 0.000 1.027 71 K CA -0.634 55.787 56.287 0.224 0.000 0.989 71 K CB 1.247 33.810 32.500 0.106 0.000 0.935 71 K HN -0.022 nan 8.250 nan 0.000 0.475 72 P HA -0.126 nan 4.420 nan 0.000 0.203 72 P C -0.553 176.458 177.300 -0.482 0.000 0.968 72 P CA 0.306 63.190 63.100 -0.361 0.000 0.904 72 P CB 0.072 31.591 31.700 -0.302 0.000 0.646 73 I N -2.335 117.999 120.570 -0.392 0.000 7.304 73 I HA -0.110 4.060 4.170 -0.000 0.000 0.129 73 I C -0.267 175.583 176.117 -0.445 0.000 1.838 73 I CA 0.195 61.234 61.300 -0.435 0.000 2.037 73 I CB -2.074 35.531 38.000 -0.658 0.000 3.630 73 I HN 0.266 nan 8.210 nan 0.000 0.169 74 T N 3.857 118.255 114.554 -0.260 0.000 2.912 74 T HA 0.910 5.260 4.350 -0.000 0.000 0.288 74 T C -0.426 174.218 174.700 -0.093 0.000 1.030 74 T CA -0.802 61.190 62.100 -0.179 0.000 1.020 74 T CB 3.195 71.986 68.868 -0.128 0.000 1.056 74 T HN 0.489 nan 8.240 nan 0.000 0.480 75 E N 0.601 120.772 120.200 -0.049 0.000 2.278 75 E HA 0.300 4.650 4.350 -0.000 0.000 0.272 75 E C -1.165 175.432 176.600 -0.005 0.000 0.890 75 E CA -0.830 55.568 56.400 -0.004 0.000 0.770 75 E CB 2.608 32.334 29.700 0.044 0.000 1.212 75 E HN 0.582 nan 8.360 nan 0.000 0.415 76 K N 3.332 123.730 120.400 -0.004 0.000 2.368 76 K HA 0.181 4.501 4.320 -0.000 0.000 0.282 76 K C -1.895 174.707 176.600 0.003 0.000 1.035 76 K CA -1.321 54.965 56.287 -0.003 0.000 0.973 76 K CB 0.495 32.993 32.500 -0.003 0.000 0.957 76 K HN 0.210 nan 8.250 nan 0.000 0.474 77 P HA -0.189 nan 4.420 nan 0.000 0.259 77 P C 0.550 177.853 177.300 0.004 0.000 1.353 77 P CA -0.212 62.891 63.100 0.005 0.000 0.727 77 P CB 0.295 31.997 31.700 0.003 0.000 1.300 78 L N -1.457 119.768 121.223 0.003 0.000 2.562 78 L HA 0.244 4.584 4.340 -0.000 0.000 0.188 78 L C 1.495 178.366 176.870 0.002 0.000 1.342 78 L CA 1.009 55.851 54.840 0.003 0.000 1.104 78 L CB -1.182 40.879 42.059 0.002 0.000 1.257 78 L HN 0.130 nan 8.230 nan 0.000 0.632 79 A N 0.458 123.279 122.820 0.001 0.000 2.324 79 A HA 0.234 4.554 4.320 -0.000 0.000 0.240 79 A C 0.097 177.681 177.584 0.001 0.000 1.347 79 A CA 0.072 52.110 52.037 0.001 0.000 1.036 79 A CB -0.943 18.058 19.000 0.001 0.000 0.917 79 A HN 0.173 nan 8.150 nan 0.000 0.519 80 V N -0.080 119.834 119.914 0.001 0.000 2.547 80 V HA 0.461 4.581 4.120 -0.000 0.000 0.299 80 V C 0.345 176.439 176.094 0.000 0.000 1.040 80 V CA -1.027 61.274 62.300 0.001 0.000 0.913 80 V CB 1.245 33.068 31.823 0.000 0.000 0.992 80 V HN 0.722 nan 8.190 nan 0.000 0.449 81 R N 5.169 125.669 120.500 0.000 0.000 2.774 81 R HA 0.357 4.697 4.340 -0.000 0.000 0.269 81 R C 0.241 176.540 176.300 -0.000 0.000 1.068 81 R CA -0.275 55.825 56.100 -0.000 0.000 1.180 81 R CB 0.301 30.601 30.300 -0.000 0.000 1.077 81 R HN 0.636 nan 8.270 nan 0.000 0.513 82 M N 0.575 120.175 119.600 -0.001 0.000 2.202 82 M HA 0.157 4.637 4.480 -0.000 0.000 0.316 82 M C 0.793 177.092 176.300 -0.001 0.000 1.138 82 M CA 0.105 55.405 55.300 -0.001 0.000 1.151 82 M CB 0.673 33.272 32.600 -0.002 0.000 1.422 82 M HN 0.868 nan 8.290 nan 0.000 0.471 83 G N 2.508 111.307 108.800 -0.001 0.000 2.296 83 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.263 83 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.263 83 G C 0.352 175.252 174.900 0.001 0.000 0.887 83 G CA 0.148 45.248 45.100 -0.000 0.000 1.318 83 G HN 0.659 nan 8.290 nan 0.000 0.403 84 K N 0.125 120.526 120.400 0.001 0.000 2.609 84 K HA 0.444 4.764 4.320 -0.000 0.000 0.195 84 K C 0.780 177.381 176.600 0.002 0.000 1.144 84 K CA 0.484 56.772 56.287 0.002 0.000 1.084 84 K CB 0.794 33.294 32.500 0.001 0.000 0.877 84 K HN 1.945 nan 8.250 nan 0.000 0.540 85 G N 1.317 110.119 108.800 0.003 0.000 2.362 85 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.656 85 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.656 85 G C -1.522 173.378 174.900 0.001 0.000 1.376 85 G CA -1.023 44.079 45.100 0.003 0.000 0.971 85 G HN 0.013 nan 8.290 nan 0.000 0.636 86 K N 1.024 121.425 120.400 0.001 0.000 2.171 86 K HA 0.492 4.812 4.320 -0.000 0.000 0.274 86 K C 1.168 177.758 176.600 -0.015 0.000 1.110 86 K CA 0.215 56.499 56.287 -0.004 0.000 0.952 86 K CB -0.279 32.222 32.500 0.001 0.000 1.309 86 K HN 1.233 nan 8.250 nan 0.000 0.414 87 G N 3.792 112.582 108.800 -0.017 0.000 2.341 87 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.231 87 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.231 87 G C 0.000 174.877 174.900 -0.039 0.000 1.206 87 G CA -0.347 44.740 45.100 -0.022 0.000 0.865 87 G HN 0.902 nan 8.290 nan 0.000 0.515 88 N N -0.225 118.451 118.700 -0.040 0.000 2.288 88 N HA 0.271 5.011 4.740 -0.000 0.000 0.237 88 N C 0.414 175.863 175.510 -0.101 0.000 1.311 88 N CA -0.124 52.889 53.050 -0.062 0.000 0.909 88 N CB 0.213 38.674 38.487 -0.043 0.000 1.167 88 N HN 0.634 nan 8.380 nan 0.000 0.476 89 V N -3.616 116.205 119.914 -0.155 0.000 2.881 89 V HA 0.275 4.395 4.120 -0.000 0.000 0.303 89 V C 0.546 176.522 176.094 -0.197 0.000 1.070 89 V CA -0.164 61.974 62.300 -0.269 0.000 1.074 89 V CB 0.587 32.140 31.823 -0.451 0.000 1.012 89 V HN 0.853 nan 8.190 nan 0.000 0.482 90 E N 1.436 121.513 120.200 -0.205 0.000 2.535 90 E HA 0.236 4.586 4.350 -0.000 0.000 0.216 90 E C -0.793 175.874 176.600 0.111 0.000 0.845 90 E CA 0.240 56.635 56.400 -0.009 0.000 1.306 90 E CB 1.473 31.234 29.700 0.102 0.000 1.291 90 E HN 0.920 nan 8.360 nan 0.000 0.635 91 Y N -2.343 117.835 120.300 -0.203 0.000 2.677 91 Y HA 0.519 5.069 4.550 -0.000 0.000 0.334 91 Y C -1.830 173.936 175.900 -0.223 0.000 1.196 91 Y CA -1.962 56.074 58.100 -0.105 0.000 1.059 91 Y CB 0.098 38.555 38.460 -0.005 0.000 1.315 91 Y HN -0.210 nan 8.280 nan 0.000 0.455 92 W N 1.264 122.560 121.300 -0.006 0.000 2.485 92 W HA 0.808 5.468 4.660 -0.000 0.000 0.364 92 W C -0.752 175.744 176.519 -0.038 0.000 1.171 92 W CA -0.993 56.294 57.345 -0.098 0.000 1.304 92 W CB 1.685 31.117 29.460 -0.046 0.000 1.335 92 W HN 0.556 nan 8.180 nan 0.000 0.643 93 V N 0.654 120.675 119.914 0.177 0.000 3.147 93 V HA 0.796 4.916 4.120 -0.000 0.000 0.299 93 V C -1.644 174.503 176.094 0.087 0.000 1.302 93 V CA -1.153 61.221 62.300 0.124 0.000 1.015 93 V CB 1.917 33.812 31.823 0.120 0.000 1.086 93 V HN 0.776 nan 8.190 nan 0.000 0.437 94 A N 5.558 128.411 122.820 0.055 0.000 2.394 94 A HA 0.707 5.027 4.320 -0.000 0.000 0.333 94 A C -0.736 176.873 177.584 0.041 0.000 1.397 94 A CA -0.519 51.544 52.037 0.043 0.000 0.884 94 A CB 0.286 19.289 19.000 0.005 0.000 1.147 94 A HN 0.972 nan 8.150 nan 0.000 0.505 95 L N 3.535 124.785 121.223 0.046 0.000 2.827 95 L HA 0.017 4.357 4.340 -0.000 0.000 0.280 95 L C 0.486 177.374 176.870 0.031 0.000 1.122 95 L CA 0.954 55.816 54.840 0.037 0.000 1.044 95 L CB -1.237 40.843 42.059 0.035 0.000 1.402 95 L HN 0.659 nan 8.230 nan 0.000 0.467 96 I N 1.946 122.531 120.570 0.026 0.000 2.676 96 I HA 0.682 4.852 4.170 -0.000 0.000 0.309 96 I C -0.293 175.837 176.117 0.021 0.000 0.990 96 I CA -0.547 60.765 61.300 0.020 0.000 1.168 96 I CB 1.564 39.570 38.000 0.010 0.000 1.343 96 I HN 0.592 nan 8.210 nan 0.000 0.482 97 Q N 3.172 122.983 119.800 0.020 0.000 2.495 97 Q HA 0.619 4.959 4.340 -0.000 0.000 0.287 97 Q C -3.014 172.998 176.000 0.021 0.000 1.078 97 Q CA -2.401 53.414 55.803 0.020 0.000 0.793 97 Q CB 0.776 29.525 28.738 0.019 0.000 1.459 97 Q HN 0.394 nan 8.270 nan 0.000 0.422 98 P HA 0.064 nan 4.420 nan 0.000 0.260 98 P C 0.637 177.951 177.300 0.023 0.000 1.172 98 P CA 2.288 65.402 63.100 0.024 0.000 0.760 98 P CB 0.061 31.775 31.700 0.023 0.000 0.773 99 G N 2.824 111.640 108.800 0.027 0.000 2.493 99 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.206 99 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.206 99 G C -0.035 174.880 174.900 0.025 0.000 1.109 99 G CA -0.533 44.583 45.100 0.026 0.000 0.689 99 G HN 0.483 nan 8.290 nan 0.000 0.516 100 K N 1.782 122.194 120.400 0.021 0.000 2.404 100 K HA 0.201 4.521 4.320 -0.000 0.000 0.271 100 K C 0.581 177.190 176.600 0.014 0.000 1.130 100 K CA 0.441 56.737 56.287 0.016 0.000 1.181 100 K CB 0.574 33.080 32.500 0.009 0.000 0.840 100 K HN 0.768 nan 8.250 nan 0.000 0.483 101 V N 6.270 126.196 119.914 0.021 0.000 2.521 101 V HA -0.051 4.069 4.120 -0.000 0.000 0.286 101 V C 1.201 177.285 176.094 -0.017 0.000 1.034 101 V CA -0.226 62.090 62.300 0.027 0.000 1.045 101 V CB 0.334 32.193 31.823 0.061 0.000 0.974 101 V HN 0.522 nan 8.190 nan 0.000 0.480 102 L N 6.823 128.018 121.223 -0.048 0.000 2.116 102 L HA 0.280 4.620 4.340 -0.000 0.000 0.200 102 L C 0.505 177.143 176.870 -0.386 0.000 1.084 102 L CA 1.423 56.123 54.840 -0.233 0.000 0.766 102 L CB -1.355 40.597 42.059 -0.179 0.000 0.930 102 L HN 0.659 nan 8.230 nan 0.000 0.453 103 Y N -0.936 119.306 120.300 -0.096 0.000 2.650 103 Y HA 0.614 5.164 4.550 -0.000 0.000 0.331 103 Y C 0.124 176.118 175.900 0.157 0.000 1.082 103 Y CA -1.076 57.003 58.100 -0.035 0.000 1.171 103 Y CB 1.199 39.525 38.460 -0.225 0.000 1.326 103 Y HN -0.002 nan 8.280 nan 0.000 0.513 104 E N 0.488 120.998 120.200 0.516 0.000 2.412 104 E HA 0.512 4.862 4.350 -0.000 0.000 0.279 104 E C -1.634 175.250 176.600 0.473 0.000 0.984 104 E CA -1.009 55.740 56.400 0.581 0.000 0.788 104 E CB 3.170 33.235 29.700 0.609 0.000 1.277 104 E HN 0.504 nan 8.360 nan 0.000 0.455 105 M N 0.987 120.823 119.600 0.393 0.000 2.727 105 M HA 0.332 4.812 4.480 -0.000 0.000 0.300 105 M C -0.869 175.549 176.300 0.196 0.000 1.246 105 M CA 0.123 55.527 55.300 0.173 0.000 0.835 105 M CB 1.797 34.413 32.600 0.027 0.000 1.755 105 M HN 0.535 nan 8.290 nan 0.000 0.473 106 D N -0.411 120.047 120.400 0.097 0.000 1.863 106 D HA 0.194 4.834 4.640 -0.000 0.000 0.459 106 D C 0.789 177.152 176.300 0.106 0.000 0.993 106 D CA 0.668 54.754 54.000 0.144 0.000 0.982 106 D CB 0.188 41.040 40.800 0.088 0.000 1.764 106 D HN 0.715 nan 8.370 nan 0.000 0.538 107 G N 1.021 109.837 108.800 0.026 0.000 3.424 107 G HA2 0.447 4.407 3.960 -0.000 0.000 0.263 107 G HA3 0.447 4.407 3.960 -0.000 0.000 0.263 107 G C -0.273 174.631 174.900 0.007 0.000 1.310 107 G CA 0.336 45.446 45.100 0.016 0.000 1.089 107 G HN 0.302 nan 8.290 nan 0.000 0.534 108 V N -0.737 119.189 119.914 0.021 0.000 2.915 108 V HA 0.398 4.518 4.120 -0.000 0.000 0.273 108 V C -2.656 173.404 176.094 -0.057 0.000 1.538 108 V CA -1.496 60.790 62.300 -0.024 0.000 0.946 108 V CB 2.378 34.157 31.823 -0.074 0.000 1.183 108 V HN 0.118 nan 8.190 nan 0.000 0.446 109 P HA 0.199 nan 4.420 nan 0.000 0.271 109 P C -0.580 176.533 177.300 -0.313 0.000 1.238 109 P CA -0.096 62.971 63.100 -0.054 0.000 0.794 109 P CB 0.237 31.940 31.700 0.006 0.000 0.959 110 E N 0.530 120.520 120.200 -0.350 0.000 1.800 110 E HA -0.004 4.346 4.350 -0.000 0.000 0.262 110 E C 0.164 176.623 176.600 -0.236 0.000 1.219 110 E CA 0.051 56.197 56.400 -0.423 0.000 1.051 110 E CB -0.083 29.550 29.700 -0.112 0.000 1.074 110 E HN 0.380 nan 8.360 nan 0.000 0.433 111 E N 2.440 122.475 120.200 -0.276 0.000 2.763 111 E HA -0.073 4.277 4.350 -0.000 0.000 0.282 111 E C 0.754 177.218 176.600 -0.227 0.000 1.124 111 E CA -0.376 55.897 56.400 -0.213 0.000 2.045 111 E CB -0.659 28.959 29.700 -0.137 0.000 2.468 111 E HN 0.322 nan 8.360 nan 0.000 1.058 112 L N 1.076 122.181 121.223 -0.197 0.000 2.622 112 L HA 0.313 4.653 4.340 -0.000 0.000 0.233 112 L C 1.438 178.161 176.870 -0.245 0.000 1.156 112 L CA 1.783 56.514 54.840 -0.182 0.000 0.866 112 L CB -0.864 41.115 42.059 -0.133 0.000 0.980 112 L HN 0.426 nan 8.230 nan 0.000 0.448 113 A N 0.050 122.669 122.820 -0.336 0.000 1.881 113 A HA -0.104 4.216 4.320 -0.000 0.000 0.210 113 A C 2.396 179.686 177.584 -0.489 0.000 1.239 113 A CA 0.655 52.426 52.037 -0.443 0.000 0.629 113 A CB -0.441 18.195 19.000 -0.606 0.000 0.906 113 A HN 0.356 nan 8.150 nan 0.000 0.460 114 R N -0.380 119.792 120.500 -0.546 0.000 2.096 114 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 114 R C 1.873 177.874 176.300 -0.499 0.000 1.127 114 R CA 1.604 57.123 56.100 -0.968 0.000 0.968 114 R CB -0.138 29.405 30.300 -1.261 0.000 0.861 114 R HN 0.492 nan 8.270 nan 0.000 0.440 115 E N -0.205 119.789 120.200 -0.342 0.000 2.358 115 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 115 E C 1.450 177.970 176.600 -0.132 0.000 1.010 115 E CA 0.767 57.045 56.400 -0.203 0.000 0.856 115 E CB 0.287 29.886 29.700 -0.168 0.000 0.795 115 E HN 0.475 nan 8.360 nan 0.000 0.504 116 A N 0.253 122.974 122.820 -0.164 0.000 1.930 116 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 116 A C 1.441 179.098 177.584 0.121 0.000 1.176 116 A CA 0.511 52.503 52.037 -0.076 0.000 0.632 116 A CB -0.378 18.532 19.000 -0.151 0.000 0.819 116 A HN 0.139 nan 8.150 nan 0.000 0.445 117 F N 0.073 119.998 119.950 -0.042 0.000 2.816 117 F HA 0.170 4.697 4.527 -0.000 0.000 0.302 117 F C 1.940 177.715 175.800 -0.042 0.000 1.178 117 F CA 0.170 58.161 58.000 -0.014 0.000 1.421 117 F CB -0.131 38.954 39.000 0.143 0.000 1.114 117 F HN 0.171 nan 8.300 nan 0.000 0.573 118 K N 0.277 120.733 120.400 0.095 0.000 2.202 118 K HA 0.108 4.428 4.320 -0.000 0.000 0.201 118 K C 1.802 178.408 176.600 0.010 0.000 1.051 118 K CA 0.393 56.693 56.287 0.022 0.000 0.977 118 K CB -0.189 32.289 32.500 -0.036 0.000 0.792 118 K HN 0.316 nan 8.250 nan 0.000 0.469 119 L N 0.355 121.581 121.223 0.005 0.000 2.612 119 L HA 0.091 4.431 4.340 -0.000 0.000 0.230 119 L C 1.321 178.180 176.870 -0.019 0.000 1.140 119 L CA 0.257 55.091 54.840 -0.010 0.000 0.896 119 L CB 0.139 42.187 42.059 -0.018 0.000 1.065 119 L HN 0.074 nan 8.230 nan 0.000 0.447 120 A N -1.797 121.011 122.820 -0.020 0.000 2.140 120 A HA 0.356 4.676 4.320 -0.000 0.000 0.199 120 A C 2.133 179.663 177.584 -0.090 0.000 1.416 120 A CA 0.585 52.570 52.037 -0.086 0.000 1.018 120 A CB -0.144 18.751 19.000 -0.175 0.000 1.117 120 A HN 0.278 nan 8.150 nan 0.000 0.480 121 A N 0.548 123.345 122.820 -0.038 0.000 1.940 121 A HA 0.157 4.477 4.320 -0.000 0.000 0.219 121 A C 2.196 179.777 177.584 -0.006 0.000 1.176 121 A CA 1.909 53.938 52.037 -0.013 0.000 0.631 121 A CB -0.816 18.203 19.000 0.031 0.000 0.814 121 A HN 1.193 nan 8.150 nan 0.000 0.446 122 A N -1.114 121.701 122.820 -0.008 0.000 2.248 122 A HA 0.013 4.333 4.320 -0.000 0.000 0.210 122 A C 1.659 179.239 177.584 -0.007 0.000 1.174 122 A CA 1.186 53.220 52.037 -0.005 0.000 0.750 122 A CB -0.159 18.837 19.000 -0.007 0.000 0.780 122 A HN 0.348 nan 8.150 nan 0.000 0.478 123 K N -0.705 119.688 120.400 -0.011 0.000 2.354 123 K HA 0.321 4.641 4.320 -0.000 0.000 0.194 123 K C 0.203 176.808 176.600 0.009 0.000 1.038 123 K CA 0.070 56.353 56.287 -0.006 0.000 1.052 123 K CB 0.023 32.514 32.500 -0.015 0.000 0.861 123 K HN 0.453 nan 8.250 nan 0.000 0.535 124 L N 2.318 123.551 121.223 0.016 0.000 2.439 124 L HA 0.226 4.566 4.340 -0.000 0.000 0.259 124 L C -1.297 175.588 176.870 0.025 0.000 1.129 124 L CA -1.417 53.442 54.840 0.032 0.000 0.803 124 L CB 0.410 42.497 42.059 0.046 0.000 1.161 124 L HN -0.120 nan 8.230 nan 0.000 0.462 125 P HA 0.260 nan 4.420 nan 0.000 0.272 125 P C -0.868 176.448 177.300 0.026 0.000 1.408 125 P CA 0.185 63.299 63.100 0.024 0.000 0.996 125 P CB 0.237 31.952 31.700 0.025 0.000 1.481 126 I N -2.739 117.849 120.570 0.030 0.000 2.692 126 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 126 I C -0.242 175.896 176.117 0.035 0.000 1.200 126 I CA -2.165 59.154 61.300 0.031 0.000 1.036 126 I CB 1.302 39.321 38.000 0.032 0.000 1.258 126 I HN -0.228 nan 8.210 nan 0.000 0.421 127 K N 2.613 123.034 120.400 0.034 0.000 2.504 127 K HA 0.338 4.658 4.320 -0.000 0.000 0.278 127 K C -0.224 176.405 176.600 0.049 0.000 1.025 127 K CA 0.160 56.470 56.287 0.039 0.000 1.093 127 K CB -0.500 32.022 32.500 0.036 0.000 0.873 127 K HN 0.850 nan 8.250 nan 0.000 0.483 128 T N -0.429 114.161 114.554 0.060 0.000 2.893 128 T HA 0.316 4.666 4.350 -0.000 0.000 0.293 128 T C -0.363 174.402 174.700 0.108 0.000 1.027 128 T CA -0.850 61.295 62.100 0.076 0.000 0.988 128 T CB 2.046 70.956 68.868 0.070 0.000 1.043 128 T HN 0.562 nan 8.240 nan 0.000 0.461 129 T N 1.094 115.725 114.554 0.128 0.000 2.938 129 T HA 0.656 5.006 4.350 -0.000 0.000 0.285 129 T C -1.372 173.493 174.700 0.276 0.000 1.028 129 T CA -0.702 61.506 62.100 0.180 0.000 1.005 129 T CB 0.775 69.728 68.868 0.142 0.000 1.157 129 T HN 0.529 nan 8.240 nan 0.000 0.550 130 F N 2.308 122.340 119.950 0.138 0.000 2.404 130 F HA 0.647 5.174 4.527 -0.000 0.000 0.339 130 F C -0.607 175.307 175.800 0.190 0.000 1.105 130 F CA -0.613 57.505 58.000 0.197 0.000 1.087 130 F CB 0.836 39.938 39.000 0.171 0.000 1.143 130 F HN 0.198 nan 8.300 nan 0.000 0.491 131 V N 4.966 124.644 119.914 -0.393 0.000 2.769 131 V HA 0.432 4.552 4.120 -0.000 0.000 0.312 131 V C 0.258 176.149 176.094 -0.338 0.000 1.061 131 V CA -0.211 61.950 62.300 -0.233 0.000 0.931 131 V CB 1.505 33.285 31.823 -0.072 0.000 1.010 131 V HN 0.949 nan 8.190 nan 0.000 0.433 132 T N 0.785 115.245 114.554 -0.156 0.000 2.813 132 T HA 0.287 4.637 4.350 -0.000 0.000 0.188 132 T C 0.989 175.523 174.700 -0.278 0.000 0.698 132 T CA 0.799 62.795 62.100 -0.172 0.000 2.089 132 T CB 0.445 69.281 68.868 -0.053 0.000 2.834 132 T HN 0.611 nan 8.240 nan 0.000 0.370 133 K N -0.640 119.628 120.400 -0.220 0.000 2.703 133 K HA 0.230 4.550 4.320 -0.000 0.000 0.196 133 K C -0.905 175.627 176.600 -0.113 0.000 1.457 133 K CA 0.524 56.687 56.287 -0.206 0.000 1.115 133 K CB 0.617 32.953 32.500 -0.273 0.000 1.661 133 K HN 0.677 nan 8.250 nan 0.000 0.552 134 T N 0.955 115.457 114.554 -0.086 0.000 0.548 134 T HA -0.109 4.241 4.350 -0.000 0.000 0.773 134 T C 0.565 175.232 174.700 -0.054 0.000 0.992 134 T CA 0.322 62.389 62.100 -0.055 0.000 4.072 134 T CB -0.528 68.313 68.868 -0.044 0.000 2.300 134 T HN 0.069 nan 8.240 nan 0.000 0.397 135 V N 3.646 123.536 119.914 -0.040 0.000 2.275 135 V HA 0.105 4.225 4.120 -0.000 0.000 0.215 135 V C 1.669 177.741 176.094 -0.037 0.000 1.008 135 V CA 1.366 63.645 62.300 -0.036 0.000 1.036 135 V CB -0.176 31.632 31.823 -0.025 0.000 0.663 135 V HN 0.883 nan 8.190 nan 0.000 0.468 136 M N 0.000 119.582 119.600 -0.030 0.000 2.572 136 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 136 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 136 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411