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 2eng_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADGRSTRYWD ccKPScGWAK KAPVNQPVFS cNANFQRITD FDAKSGcEPG DATA SEQUENCE GVAYScADQT PWAVNDDFAL GFAATSIAGS NEAGWccAcY ELTFTSGPVA DATA SEQUENCE GKKMVVQSTS TGXXXXSNHF DLNIPGGGVG IFDGcTPQFG GLPGQRYGGI DATA SEQUENCE SSRNEcDRFP DALKPGcYWR FDWFKNADNP SFSFRQVQcP AELVARTGcR DATA SEQUENCE RNDDGNFPAV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.420 177.584 -0.274 0.000 1.274 1 A CA 0.000 51.774 52.037 -0.439 0.000 0.836 1 A CB 0.000 18.559 19.000 -0.735 0.000 0.831 2 D N -0.321 120.042 120.400 -0.062 0.000 2.342 2 D HA 0.747 5.384 4.640 -0.005 0.000 0.243 2 D C 0.205 176.477 176.300 -0.046 0.000 1.019 2 D CA 0.596 54.575 54.000 -0.034 0.000 0.864 2 D CB 2.113 42.869 40.800 -0.072 0.000 1.315 2 D HN 1.070 nan 8.370 nan 0.000 0.468 3 G N -0.062 108.447 108.800 -0.485 0.000 2.687 3 G HA2 0.660 4.617 3.960 -0.005 0.000 0.291 3 G HA3 0.660 4.617 3.960 -0.005 0.000 0.291 3 G C -1.325 172.988 174.900 -0.978 0.000 1.420 3 G CA -0.956 43.721 45.100 -0.705 0.000 0.796 3 G HN 0.478 nan 8.290 nan 0.000 0.485 4 R N -1.248 118.984 120.500 -0.447 0.000 2.740 4 R HA 0.796 5.133 4.340 -0.005 0.000 0.282 4 R C -0.332 176.178 176.300 0.350 0.000 0.969 4 R CA -0.574 55.465 56.100 -0.103 0.000 0.918 4 R CB 1.984 32.274 30.300 -0.017 0.000 1.175 4 R HN 0.717 nan 8.270 nan 0.000 0.464 5 S N 0.507 116.504 115.700 0.495 0.000 2.621 5 S HA 0.718 5.185 4.470 -0.005 0.000 0.302 5 S C -0.112 174.759 174.600 0.451 0.000 1.093 5 S CA -0.267 58.292 58.200 0.598 0.000 1.017 5 S CB 1.904 65.506 63.200 0.670 0.000 1.077 5 S HN 0.886 nan 8.310 nan 0.000 0.517 6 T N -1.375 113.449 114.554 0.450 0.000 2.669 6 T HA 0.805 5.153 4.350 -0.005 0.000 0.283 6 T C -0.882 174.024 174.700 0.343 0.000 1.019 6 T CA -1.243 61.083 62.100 0.376 0.000 1.039 6 T CB 1.179 70.292 68.868 0.408 0.000 1.374 6 T HN 1.074 nan 8.240 nan 0.000 0.523 7 R N -0.230 120.465 120.500 0.327 0.000 2.725 7 R HA 0.794 5.131 4.340 -0.005 0.000 0.277 7 R C -1.794 174.758 176.300 0.419 0.000 0.987 7 R CA -1.033 55.269 56.100 0.336 0.000 0.901 7 R CB 1.595 32.061 30.300 0.277 0.000 1.207 7 R HN 0.937 nan 8.270 nan 0.000 0.463 8 Y N -0.790 119.637 120.300 0.210 0.000 2.677 8 Y HA 0.666 5.213 4.550 -0.005 0.000 0.334 8 Y C -2.305 173.790 175.900 0.326 0.000 1.196 8 Y CA -1.950 56.285 58.100 0.225 0.000 1.059 8 Y CB 1.819 40.377 38.460 0.164 0.000 1.315 8 Y HN 0.828 nan 8.280 nan 0.000 0.455 9 W N 5.136 126.348 121.300 -0.146 0.000 3.028 9 W HA 0.269 4.927 4.660 -0.005 0.000 0.315 9 W C -1.371 175.128 176.519 -0.033 0.000 1.062 9 W CA -0.501 56.672 57.345 -0.287 0.000 1.226 9 W CB 1.919 31.324 29.460 -0.091 0.000 1.100 9 W HN 0.892 nan 8.180 nan 0.000 0.364 10 D N 1.786 122.064 120.400 -0.204 0.000 2.433 10 D HA 0.093 4.730 4.640 -0.005 0.000 0.211 10 D C 1.183 177.448 176.300 -0.058 0.000 1.114 10 D CA 0.185 54.202 54.000 0.028 0.000 0.837 10 D CB -0.296 40.630 40.800 0.210 0.000 0.984 10 D HN 0.258 nan 8.370 nan 0.000 0.505 11 c N -0.386 118.026 118.600 -0.313 0.000 4.663 11 c HA -0.227 4.340 4.570 -0.005 0.000 0.272 11 c C 0.901 174.979 174.090 -0.020 0.000 1.566 11 c CA -0.437 55.834 56.329 -0.097 0.000 1.735 11 c CB -3.014 39.543 42.510 0.078 0.000 1.857 11 c HN 0.590 nan 8.230 nan 0.000 0.674 12 c N 1.408 119.954 118.600 -0.091 0.000 2.657 12 c HA 0.365 4.932 4.570 -0.005 0.000 0.404 12 c C 1.063 175.068 174.090 -0.142 0.000 1.291 12 c CA -0.211 56.064 56.329 -0.090 0.000 2.218 12 c CB 0.493 42.941 42.510 -0.103 0.000 2.687 12 c HN 0.630 nan 8.230 nan 0.000 0.634 13 K N 3.824 124.113 120.400 -0.185 0.000 2.491 13 K HA 0.033 4.350 4.320 -0.005 0.000 0.279 13 K C -1.957 174.539 176.600 -0.173 0.000 1.026 13 K CA -0.396 55.755 56.287 -0.226 0.000 1.070 13 K CB 0.242 32.538 32.500 -0.339 0.000 0.887 13 K HN 0.445 nan 8.250 nan 0.000 0.481 14 P HA -0.031 nan 4.420 nan 0.000 0.271 14 P C 0.158 177.432 177.300 -0.043 0.000 1.218 14 P CA -0.247 62.806 63.100 -0.079 0.000 0.780 14 P CB 1.443 33.102 31.700 -0.069 0.000 0.901 15 S N 0.807 116.550 115.700 0.071 0.000 2.419 15 S HA -0.124 4.344 4.470 -0.005 0.000 0.233 15 S C 1.340 176.065 174.600 0.208 0.000 1.016 15 S CA 0.907 59.229 58.200 0.204 0.000 0.974 15 S CB -1.253 62.061 63.200 0.190 0.000 0.786 15 S HN 0.526 nan 8.310 nan 0.000 0.492 16 c N 1.956 120.618 118.600 0.105 0.000 2.573 16 c HA 0.451 5.019 4.570 -0.005 0.000 0.273 16 c C 2.282 176.373 174.090 0.002 0.000 1.346 16 c CA -0.380 55.992 56.329 0.072 0.000 1.702 16 c CB -1.701 40.854 42.510 0.075 0.000 1.751 16 c HN 0.761 nan 8.230 nan 0.000 0.583 17 G N -0.986 107.767 108.800 -0.077 0.000 2.985 17 G HA2 0.134 4.092 3.960 -0.005 0.000 0.209 17 G HA3 0.134 4.092 3.960 -0.005 0.000 0.209 17 G C 0.025 174.787 174.900 -0.230 0.000 1.165 17 G CA -0.223 44.775 45.100 -0.170 0.000 0.776 17 G HN 0.599 nan 8.290 nan 0.000 0.541 18 W N -0.001 121.305 121.300 0.009 0.000 2.512 18 W HA 0.686 5.343 4.660 -0.005 0.000 0.335 18 W C 0.469 176.955 176.519 -0.054 0.000 1.088 18 W CA -1.146 56.199 57.345 0.001 0.000 1.236 18 W CB 1.241 30.689 29.460 -0.020 0.000 1.307 18 W HN 0.090 nan 8.180 nan 0.000 0.567 19 A N 2.128 125.067 122.820 0.199 0.000 2.406 19 A HA 0.322 4.640 4.320 -0.005 0.000 0.243 19 A C 0.667 178.277 177.584 0.043 0.000 1.082 19 A CA 0.001 52.062 52.037 0.041 0.000 0.786 19 A CB 0.043 19.061 19.000 0.031 0.000 1.029 19 A HN 0.894 nan 8.150 nan 0.000 0.495 20 K N -0.788 119.604 120.400 -0.014 0.000 3.341 20 K HA -0.148 4.169 4.320 -0.005 0.000 0.305 20 K C 0.650 177.232 176.600 -0.029 0.000 1.270 20 K CA 1.290 57.563 56.287 -0.024 0.000 0.897 20 K CB -0.970 31.519 32.500 -0.018 0.000 1.264 20 K HN 0.657 nan 8.250 nan 0.000 0.468 21 K N -0.460 119.926 120.400 -0.024 0.000 2.276 21 K HA 0.228 4.545 4.320 -0.005 0.000 0.198 21 K C 0.744 177.301 176.600 -0.072 0.000 1.052 21 K CA 1.145 57.408 56.287 -0.040 0.000 0.984 21 K CB 0.855 33.353 32.500 -0.002 0.000 0.836 21 K HN 0.335 nan 8.250 nan 0.000 0.490 22 A N 1.578 124.361 122.820 -0.063 0.000 2.610 22 A HA 0.468 4.786 4.320 -0.005 0.000 0.291 22 A C -2.791 174.760 177.584 -0.054 0.000 1.086 22 A CA -1.061 50.936 52.037 -0.065 0.000 0.677 22 A CB 1.270 20.231 19.000 -0.064 0.000 1.278 22 A HN -0.136 nan 8.150 nan 0.000 0.414 23 P HA 0.395 nan 4.420 nan 0.000 0.247 23 P C -0.446 176.834 177.300 -0.034 0.000 1.756 23 P CA 0.137 63.217 63.100 -0.034 0.000 1.117 23 P CB -0.146 31.543 31.700 -0.018 0.000 1.869 24 V N 0.537 120.418 119.914 -0.056 0.000 3.074 24 V HA 0.478 4.595 4.120 -0.005 0.000 0.314 24 V C 1.356 177.397 176.094 -0.087 0.000 1.117 24 V CA -0.976 61.284 62.300 -0.067 0.000 1.014 24 V CB 1.975 33.746 31.823 -0.087 0.000 1.057 24 V HN 0.223 nan 8.190 nan 0.000 0.438 25 N N 0.664 119.312 118.700 -0.087 0.000 2.142 25 N HA -0.087 4.650 4.740 -0.005 0.000 0.186 25 N C 0.465 175.878 175.510 -0.161 0.000 1.023 25 N CA 1.352 54.345 53.050 -0.095 0.000 0.852 25 N CB 0.100 38.547 38.487 -0.066 0.000 0.998 25 N HN 0.973 nan 8.380 nan 0.000 0.424 26 Q N -0.147 119.512 119.800 -0.235 0.000 2.426 26 Q HA 0.419 4.756 4.340 -0.005 0.000 0.278 26 Q C -3.238 172.474 176.000 -0.479 0.000 1.007 26 Q CA -1.579 53.966 55.803 -0.429 0.000 0.850 26 Q CB 2.637 31.119 28.738 -0.427 0.000 1.427 26 Q HN -0.068 nan 8.270 nan 0.000 0.391 27 P HA 0.097 nan 4.420 nan 0.000 0.275 27 P C -0.698 176.405 177.300 -0.329 0.000 1.266 27 P CA -0.461 62.375 63.100 -0.439 0.000 0.793 27 P CB 0.457 31.903 31.700 -0.423 0.000 1.074 28 V N 1.284 121.110 119.914 -0.145 0.000 2.599 28 V HA -0.053 4.064 4.120 -0.005 0.000 0.300 28 V C 0.493 176.608 176.094 0.035 0.000 1.034 28 V CA 0.453 62.709 62.300 -0.073 0.000 1.115 28 V CB -1.139 30.668 31.823 -0.028 0.000 0.934 28 V HN 0.290 nan 8.190 nan 0.000 0.485 29 F N 3.119 123.143 119.950 0.123 0.000 2.572 29 F HA 0.167 4.691 4.527 -0.005 0.000 0.370 29 F C 1.128 176.906 175.800 -0.038 0.000 1.103 29 F CA 0.676 58.723 58.000 0.078 0.000 1.286 29 F CB 0.318 39.333 39.000 0.024 0.000 1.105 29 F HN 0.486 nan 8.300 nan 0.000 0.583 30 S N 1.368 117.134 115.700 0.110 0.000 2.718 30 S HA 0.720 5.188 4.470 -0.005 0.000 0.300 30 S C -0.795 173.800 174.600 -0.008 0.000 1.117 30 S CA -0.670 57.519 58.200 -0.019 0.000 1.002 30 S CB 1.767 64.874 63.200 -0.156 0.000 1.092 30 S HN 0.657 nan 8.310 nan 0.000 0.542 31 c N 2.122 120.724 118.600 0.004 0.000 2.889 31 c HA 0.597 5.165 4.570 -0.005 0.000 0.307 31 c C 0.275 174.393 174.090 0.046 0.000 1.251 31 c CA -1.111 55.233 56.329 0.024 0.000 1.593 31 c CB 1.313 43.879 42.510 0.094 0.000 2.104 31 c HN 1.080 nan 8.230 nan 0.000 0.476 32 N N 1.285 119.999 118.700 0.024 0.000 2.322 32 N HA 0.323 5.060 4.740 -0.005 0.000 0.270 32 N C 0.795 176.318 175.510 0.021 0.000 1.286 32 N CA 0.176 53.263 53.050 0.061 0.000 0.948 32 N CB 0.160 38.651 38.487 0.006 0.000 1.164 32 N HN 0.694 nan 8.380 nan 0.000 0.551 33 A N -0.605 122.200 122.820 -0.024 0.000 2.019 33 A HA -0.129 4.189 4.320 -0.005 0.000 0.219 33 A C 1.152 178.499 177.584 -0.395 0.000 1.164 33 A CA 1.191 53.039 52.037 -0.316 0.000 0.644 33 A CB -1.134 17.721 19.000 -0.240 0.000 0.805 33 A HN 0.822 nan 8.150 nan 0.000 0.449 34 N N -1.584 116.991 118.700 -0.208 0.000 2.313 34 N HA 0.296 5.033 4.740 -0.005 0.000 0.207 34 N C -0.664 174.873 175.510 0.046 0.000 1.141 34 N CA -0.134 52.855 53.050 -0.101 0.000 0.830 34 N CB -0.003 38.472 38.487 -0.020 0.000 1.008 34 N HN 0.268 nan 8.380 nan 0.000 0.481 35 F N -0.177 119.778 119.950 0.009 0.000 2.988 35 F HA -0.263 4.261 4.527 -0.004 0.000 0.287 35 F C -0.092 175.691 175.800 -0.029 0.000 0.781 35 F CA 0.384 58.386 58.000 0.005 0.000 1.221 35 F CB -2.317 36.675 39.000 -0.013 0.000 1.392 35 F HN 0.189 nan 8.300 nan 0.000 0.425 36 Q N 0.239 120.085 119.800 0.077 0.000 2.241 36 Q HA 0.540 4.877 4.340 -0.005 0.000 0.254 36 Q C 0.411 176.382 176.000 -0.048 0.000 0.917 36 Q CA -0.914 54.889 55.803 0.000 0.000 0.919 36 Q CB 1.213 29.939 28.738 -0.019 0.000 1.237 36 Q HN 0.195 nan 8.270 nan 0.000 0.434 37 R N 1.966 122.391 120.500 -0.125 0.000 2.623 37 R HA 0.196 4.533 4.340 -0.005 0.000 0.271 37 R C 0.173 176.379 176.300 -0.157 0.000 1.043 37 R CA 0.181 56.160 56.100 -0.202 0.000 1.083 37 R CB 0.084 30.097 30.300 -0.478 0.000 0.974 37 R HN 0.585 nan 8.270 nan 0.000 0.436 38 I N -1.500 118.988 120.570 -0.137 0.000 2.648 38 I HA 0.401 4.568 4.170 -0.005 0.000 0.304 38 I C 0.747 176.729 176.117 -0.227 0.000 1.009 38 I CA -0.834 60.375 61.300 -0.153 0.000 1.114 38 I CB 2.370 40.284 38.000 -0.143 0.000 1.293 38 I HN 0.588 nan 8.210 nan 0.000 0.449 39 T N -2.120 112.298 114.554 -0.227 0.000 3.069 39 T HA 0.096 4.443 4.350 -0.005 0.000 0.252 39 T C 0.307 174.750 174.700 -0.427 0.000 1.053 39 T CA -0.001 61.919 62.100 -0.300 0.000 0.964 39 T CB -0.446 68.370 68.868 -0.087 0.000 1.005 39 T HN 0.672 nan 8.240 nan 0.000 0.532 40 D N 0.923 121.122 120.400 -0.335 0.000 2.393 40 D HA 0.240 4.877 4.640 -0.005 0.000 0.232 40 D C -0.049 176.077 176.300 -0.291 0.000 1.192 40 D CA -1.307 52.564 54.000 -0.215 0.000 0.882 40 D CB -0.084 40.651 40.800 -0.108 0.000 1.038 40 D HN 0.170 nan 8.370 nan 0.000 0.499 41 F N 1.109 121.040 119.950 -0.031 0.000 2.699 41 F HA 0.035 4.559 4.527 -0.005 0.000 0.298 41 F C 1.648 177.413 175.800 -0.057 0.000 1.154 41 F CA 0.254 58.205 58.000 -0.082 0.000 1.457 41 F CB 0.230 39.193 39.000 -0.061 0.000 1.106 41 F HN 0.316 nan 8.300 nan 0.000 0.585 42 D N 0.298 120.786 120.400 0.146 0.000 2.339 42 D HA 0.154 4.791 4.640 -0.005 0.000 0.217 42 D C 1.043 177.442 176.300 0.165 0.000 1.050 42 D CA 0.198 54.337 54.000 0.232 0.000 0.856 42 D CB -0.072 40.842 40.800 0.190 0.000 0.922 42 D HN 0.089 nan 8.370 nan 0.000 0.518 43 A N 1.228 124.037 122.820 -0.017 0.000 2.498 43 A HA 0.017 4.334 4.320 -0.005 0.000 0.239 43 A C 0.696 178.258 177.584 -0.036 0.000 1.068 43 A CA -0.126 51.880 52.037 -0.051 0.000 0.766 43 A CB 0.275 19.193 19.000 -0.136 0.000 1.003 43 A HN 0.028 nan 8.150 nan 0.000 0.497 44 K N 2.129 122.544 120.400 0.025 0.000 2.448 44 K HA 0.137 4.455 4.320 -0.005 0.000 0.278 44 K C 0.491 177.057 176.600 -0.056 0.000 1.009 44 K CA 0.193 56.523 56.287 0.072 0.000 0.995 44 K CB 0.318 32.837 32.500 0.030 0.000 0.917 44 K HN 0.706 nan 8.250 nan 0.000 0.481 45 S N 2.769 118.476 115.700 0.010 0.000 2.549 45 S HA 0.091 4.559 4.470 -0.005 0.000 0.283 45 S C 1.348 175.800 174.600 -0.246 0.000 1.320 45 S CA 0.010 58.125 58.200 -0.142 0.000 1.058 45 S CB 0.749 63.941 63.200 -0.014 0.000 0.882 45 S HN 0.768 nan 8.310 nan 0.000 0.498 46 G N 2.841 111.330 108.800 -0.518 0.000 2.559 46 G HA2 -0.118 3.839 3.960 -0.005 0.000 0.216 46 G HA3 -0.118 3.839 3.960 -0.005 0.000 0.216 46 G C 1.036 175.818 174.900 -0.197 0.000 1.126 46 G CA 0.457 45.181 45.100 -0.626 0.000 0.778 46 G HN 0.795 nan 8.290 nan 0.000 0.543 47 c N 0.888 119.402 118.600 -0.143 0.000 2.613 47 c HA 0.290 4.857 4.570 -0.005 0.000 0.273 47 c C 0.502 174.584 174.090 -0.012 0.000 1.304 47 c CA -0.648 55.658 56.329 -0.039 0.000 1.702 47 c CB -0.993 41.461 42.510 -0.094 0.000 1.792 47 c HN 0.295 nan 8.230 nan 0.000 0.588 48 E N 1.216 121.397 120.200 -0.032 0.000 2.244 48 E HA 0.353 4.700 4.350 -0.005 0.000 0.266 48 E C -2.676 173.923 176.600 -0.002 0.000 0.914 48 E CA -2.189 54.211 56.400 -0.001 0.000 0.794 48 E CB 0.746 30.444 29.700 -0.004 0.000 1.210 48 E HN -0.028 nan 8.360 nan 0.000 0.414 49 P HA 0.086 nan 4.420 nan 0.000 0.264 49 P C 0.708 178.008 177.300 0.000 0.000 1.193 49 P CA 0.673 63.779 63.100 0.010 0.000 0.763 49 P CB 0.331 32.039 31.700 0.013 0.000 0.810 50 G N 1.904 110.704 108.800 -0.000 0.000 2.179 50 G HA2 -0.167 3.791 3.960 -0.005 0.000 0.260 50 G HA3 -0.167 3.791 3.960 -0.005 0.000 0.260 50 G C 0.599 175.486 174.900 -0.021 0.000 0.977 50 G CA -0.142 44.955 45.100 -0.005 0.000 0.641 50 G HN 0.898 nan 8.290 nan 0.000 0.533 51 G N -1.007 107.765 108.800 -0.046 0.000 2.606 51 G HA2 0.596 4.553 3.960 -0.005 0.000 0.252 51 G HA3 0.596 4.553 3.960 -0.005 0.000 0.252 51 G C 1.109 175.915 174.900 -0.156 0.000 1.206 51 G CA 0.790 45.826 45.100 -0.107 0.000 0.861 51 G HN 1.457 nan 8.290 nan 0.000 0.561 52 V N -2.781 116.999 119.914 -0.223 0.000 3.411 52 V HA 0.671 4.789 4.120 -0.005 0.000 0.287 52 V C 0.829 176.720 176.094 -0.338 0.000 1.543 52 V CA 0.539 62.725 62.300 -0.189 0.000 1.028 52 V CB -0.224 31.553 31.823 -0.077 0.000 0.840 52 V HN 1.037 nan 8.190 nan 0.000 0.435 53 A N 0.304 122.812 122.820 -0.519 0.000 2.288 53 A HA 0.884 5.201 4.320 -0.005 0.000 0.320 53 A C -1.145 176.049 177.584 -0.651 0.000 1.217 53 A CA -0.391 51.377 52.037 -0.448 0.000 0.840 53 A CB 0.666 19.458 19.000 -0.346 0.000 1.179 53 A HN 0.449 nan 8.150 nan 0.000 0.504 54 Y N 0.437 120.659 120.300 -0.129 0.000 2.633 54 Y HA 0.584 5.132 4.550 -0.005 0.000 0.339 54 Y C 0.934 176.779 175.900 -0.093 0.000 1.045 54 Y CA -0.646 57.384 58.100 -0.116 0.000 1.098 54 Y CB 1.724 40.116 38.460 -0.114 0.000 1.296 54 Y HN 0.598 nan 8.280 nan 0.000 0.494 55 S N 0.401 116.148 115.700 0.078 0.000 2.549 55 S HA 0.216 4.684 4.470 -0.005 0.000 0.279 55 S C -0.464 174.278 174.600 0.235 0.000 1.321 55 S CA -0.597 57.603 58.200 0.001 0.000 1.054 55 S CB -0.178 62.827 63.200 -0.325 0.000 0.899 55 S HN 0.649 nan 8.310 nan 0.000 0.497 56 c N 4.230 122.942 118.600 0.187 0.000 2.601 56 c HA 0.477 5.044 4.570 -0.005 0.000 0.409 56 c C 1.949 176.252 174.090 0.355 0.000 1.293 56 c CA -0.212 56.277 56.329 0.267 0.000 2.101 56 c CB 0.011 42.588 42.510 0.110 0.000 2.639 56 c HN 1.041 nan 8.230 nan 0.000 0.592 57 A N 2.034 125.031 122.820 0.294 0.000 2.067 57 A HA -0.111 4.207 4.320 -0.005 0.000 0.219 57 A C 1.802 179.348 177.584 -0.062 0.000 1.158 57 A CA 1.732 53.771 52.037 0.004 0.000 0.661 57 A CB -0.327 18.367 19.000 -0.510 0.000 0.801 57 A HN 0.958 nan 8.150 nan 0.000 0.452 58 D N -0.380 119.995 120.400 -0.041 0.000 2.349 58 D HA -0.077 4.560 4.640 -0.005 0.000 0.224 58 D C 0.652 176.911 176.300 -0.068 0.000 1.029 58 D CA 0.312 54.265 54.000 -0.078 0.000 0.879 58 D CB -0.536 40.206 40.800 -0.096 0.000 0.906 58 D HN 0.521 nan 8.370 nan 0.000 0.528 59 Q N 0.828 120.565 119.800 -0.104 0.000 3.122 59 Q HA 0.208 4.545 4.340 -0.005 0.000 0.360 59 Q C -0.323 175.728 176.000 0.085 0.000 1.300 59 Q CA -0.124 55.397 55.803 -0.470 0.000 0.982 59 Q CB 0.204 28.593 28.738 -0.582 0.000 1.534 59 Q HN 0.299 nan 8.270 nan 0.000 0.474 60 T N -2.716 111.995 114.554 0.261 0.000 2.916 60 T HA 0.636 4.984 4.350 -0.005 0.000 0.292 60 T C -2.780 172.034 174.700 0.191 0.000 1.055 60 T CA -2.377 59.837 62.100 0.190 0.000 1.009 60 T CB 2.099 70.929 68.868 -0.064 0.000 1.118 60 T HN -0.062 nan 8.240 nan 0.000 0.497 61 P HA 0.473 nan 4.420 nan 0.000 0.276 61 P C -1.274 175.752 177.300 -0.457 0.000 1.244 61 P CA -0.408 62.303 63.100 -0.649 0.000 0.801 61 P CB 0.670 31.352 31.700 -1.696 0.000 1.006 62 W N -0.100 120.772 121.300 -0.714 0.000 3.118 62 W HA 0.749 5.406 4.660 -0.004 0.000 0.328 62 W C -1.821 174.547 176.519 -0.252 0.000 1.239 62 W CA -1.296 55.840 57.345 -0.348 0.000 1.176 62 W CB 0.742 30.105 29.460 -0.163 0.000 1.433 62 W HN 0.476 nan 8.180 nan 0.000 0.562 63 A N 1.790 124.695 122.820 0.141 0.000 2.301 63 A HA 0.560 4.878 4.320 -0.005 0.000 0.298 63 A C 0.076 177.719 177.584 0.099 0.000 1.185 63 A CA -0.478 51.545 52.037 -0.025 0.000 0.830 63 A CB 1.232 20.368 19.000 0.226 0.000 1.112 63 A HN 0.897 nan 8.150 nan 0.000 0.508 64 V N 2.345 122.271 119.914 0.019 0.000 2.426 64 V HA 0.052 4.169 4.120 -0.005 0.000 0.242 64 V C 0.854 177.097 176.094 0.247 0.000 1.036 64 V CA 1.944 64.359 62.300 0.193 0.000 1.044 64 V CB -0.931 31.065 31.823 0.288 0.000 0.688 64 V HN 1.083 nan 8.190 nan 0.000 0.462 65 N N -2.431 116.454 118.700 0.308 0.000 3.277 65 N HA 0.165 4.902 4.740 -0.005 0.000 0.278 65 N C -0.265 175.507 175.510 0.438 0.000 1.544 65 N CA -0.392 52.843 53.050 0.308 0.000 0.869 65 N CB 0.139 38.769 38.487 0.239 0.000 1.584 65 N HN -0.231 nan 8.380 nan 0.000 0.564 66 D N -0.882 119.706 120.400 0.312 0.000 2.309 66 D HA -0.047 4.591 4.640 -0.005 0.000 0.212 66 D C -0.188 176.239 176.300 0.212 0.000 0.968 66 D CA 1.120 55.259 54.000 0.232 0.000 0.882 66 D CB -0.074 40.770 40.800 0.075 0.000 0.918 66 D HN 0.492 nan 8.370 nan 0.000 0.503 67 D N -1.263 119.351 120.400 0.357 0.000 2.433 67 D HA 0.064 4.702 4.640 -0.005 0.000 0.211 67 D C -0.242 176.460 176.300 0.670 0.000 1.114 67 D CA -0.132 54.080 54.000 0.352 0.000 0.837 67 D CB 0.893 41.830 40.800 0.228 0.000 0.984 67 D HN 0.092 nan 8.370 nan 0.000 0.505 68 F N 1.174 121.469 119.950 0.576 0.000 2.574 68 F HA 0.560 5.083 4.527 -0.006 0.000 0.313 68 F C -1.513 174.298 175.800 0.018 0.000 1.130 68 F CA -0.919 57.282 58.000 0.336 0.000 0.936 68 F CB 1.483 40.569 39.000 0.145 0.000 1.219 68 F HN -0.160 nan 8.300 nan 0.000 0.445 69 A N 5.676 127.916 122.820 -0.965 0.000 2.485 69 A HA 0.931 5.248 4.320 -0.005 0.000 0.292 69 A C -2.023 174.773 177.584 -1.313 0.000 1.147 69 A CA -0.801 50.514 52.037 -1.203 0.000 0.750 69 A CB 1.713 19.807 19.000 -1.510 0.000 1.331 69 A HN 0.771 nan 8.150 nan 0.000 0.419 70 L N 0.036 120.473 121.223 -1.310 0.000 2.370 70 L HA 0.822 5.159 4.340 -0.005 0.000 0.266 70 L C 0.549 176.688 176.870 -1.218 0.000 1.002 70 L CA -0.226 53.819 54.840 -1.325 0.000 0.818 70 L CB 2.388 43.411 42.059 -1.726 0.000 1.325 70 L HN 1.117 nan 8.230 nan 0.000 0.418 71 G N 0.822 109.010 108.800 -1.020 0.000 2.435 71 G HA2 0.560 4.517 3.960 -0.005 0.000 0.296 71 G HA3 0.560 4.517 3.960 -0.005 0.000 0.296 71 G C -2.072 172.150 174.900 -1.130 0.000 1.240 71 G CA -0.439 44.105 45.100 -0.927 0.000 0.872 71 G HN 0.232 nan 8.290 nan 0.000 0.480 72 F N -0.012 119.850 119.950 -0.146 0.000 2.613 72 F HA 0.885 5.410 4.527 -0.004 0.000 0.314 72 F C 0.454 176.233 175.800 -0.035 0.000 1.075 72 F CA -0.254 57.715 58.000 -0.052 0.000 0.945 72 F CB 2.607 41.611 39.000 0.007 0.000 1.310 72 F HN 0.894 nan 8.300 nan 0.000 0.467 73 A N 0.645 123.547 122.820 0.137 0.000 2.606 73 A HA 0.879 5.196 4.320 -0.005 0.000 0.293 73 A C -1.747 175.817 177.584 -0.033 0.000 1.082 73 A CA -0.684 51.382 52.037 0.049 0.000 0.685 73 A CB 1.111 20.078 19.000 -0.056 0.000 1.284 73 A HN 1.171 nan 8.150 nan 0.000 0.408 74 A N 0.887 123.667 122.820 -0.067 0.000 2.289 74 A HA 0.745 5.063 4.320 -0.005 0.000 0.298 74 A C 0.351 177.616 177.584 -0.532 0.000 1.208 74 A CA 0.354 52.253 52.037 -0.230 0.000 0.845 74 A CB -0.113 18.730 19.000 -0.262 0.000 1.125 74 A HN 1.896 nan 8.150 nan 0.000 0.517 75 T N -0.672 113.445 114.554 -0.728 0.000 2.887 75 T HA 0.720 5.067 4.350 -0.005 0.000 0.288 75 T C -0.351 173.587 174.700 -1.270 0.000 1.021 75 T CA -0.562 60.830 62.100 -1.180 0.000 1.000 75 T CB 1.663 69.584 68.868 -1.577 0.000 1.034 75 T HN 0.955 nan 8.240 nan 0.000 0.467 76 S N 1.486 116.568 115.700 -1.029 0.000 2.647 76 S HA 0.678 5.146 4.470 -0.005 0.000 0.300 76 S C -1.194 173.042 174.600 -0.607 0.000 1.129 76 S CA -0.829 56.825 58.200 -0.910 0.000 1.029 76 S CB 0.069 63.073 63.200 -0.326 0.000 1.007 76 S HN 0.675 nan 8.310 nan 0.000 0.484 77 I N 3.984 124.237 120.570 -0.529 0.000 2.389 77 I HA 0.497 4.665 4.170 -0.005 0.000 0.288 77 I C 0.500 176.732 176.117 0.192 0.000 0.999 77 I CA -0.645 60.644 61.300 -0.018 0.000 1.129 77 I CB 1.715 39.784 38.000 0.115 0.000 1.288 77 I HN 0.793 nan 8.210 nan 0.000 0.444 78 A N 4.719 127.644 122.820 0.175 0.000 2.561 78 A HA 0.403 4.721 4.320 -0.005 0.000 0.251 78 A C 1.398 179.091 177.584 0.183 0.000 1.062 78 A CA 0.871 53.007 52.037 0.164 0.000 0.761 78 A CB -0.675 18.406 19.000 0.134 0.000 0.986 78 A HN 1.386 nan 8.150 nan 0.000 0.510 79 G N 1.213 110.114 108.800 0.169 0.000 2.179 79 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.260 79 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.260 79 G C 0.626 175.625 174.900 0.165 0.000 0.977 79 G CA 0.948 46.134 45.100 0.144 0.000 0.641 79 G HN 1.609 nan 8.290 nan 0.000 0.533 80 S N -0.172 115.678 115.700 0.250 0.000 2.753 80 S HA 0.809 5.277 4.470 -0.005 0.000 0.302 80 S C -0.005 174.662 174.600 0.112 0.000 1.104 80 S CA 0.571 58.908 58.200 0.228 0.000 0.968 80 S CB 1.169 64.588 63.200 0.365 0.000 1.278 80 S HN 1.346 nan 8.310 nan 0.000 0.549 81 N N -0.649 117.887 118.700 -0.272 0.000 3.106 81 N HA 0.304 5.041 4.740 -0.005 0.000 0.253 81 N C -0.166 174.421 175.510 -1.538 0.000 1.506 81 N CA -0.665 51.907 53.050 -0.797 0.000 0.876 81 N CB -0.020 38.257 38.487 -0.350 0.000 1.452 81 N HN 0.517 nan 8.380 nan 0.000 0.542 82 E N -0.424 118.947 120.200 -1.382 0.000 2.118 82 E HA -0.180 4.167 4.350 -0.005 0.000 0.195 82 E C 1.500 177.705 176.600 -0.658 0.000 0.992 82 E CA 1.689 57.359 56.400 -1.217 0.000 0.804 82 E CB -0.260 29.138 29.700 -0.503 0.000 0.741 82 E HN 0.637 nan 8.360 nan 0.000 0.458 83 A N 0.752 123.316 122.820 -0.427 0.000 2.019 83 A HA -0.096 4.221 4.320 -0.005 0.000 0.219 83 A C 2.284 179.766 177.584 -0.170 0.000 1.164 83 A CA 1.651 53.551 52.037 -0.229 0.000 0.644 83 A CB -0.613 18.294 19.000 -0.155 0.000 0.805 83 A HN 0.361 nan 8.150 nan 0.000 0.449 84 G N -1.375 107.299 108.800 -0.210 0.000 2.492 84 G HA2 0.014 3.972 3.960 -0.005 0.000 0.214 84 G HA3 0.014 3.972 3.960 -0.005 0.000 0.214 84 G C 1.236 176.192 174.900 0.093 0.000 1.147 84 G CA 0.917 45.996 45.100 -0.034 0.000 0.809 84 G HN 0.884 nan 8.290 nan 0.000 0.533 85 W N -0.245 121.095 121.300 0.066 0.000 2.907 85 W HA 0.495 5.153 4.660 -0.004 0.000 0.271 85 W C 0.246 176.794 176.519 0.049 0.000 1.253 85 W CA -1.787 55.614 57.345 0.093 0.000 1.501 85 W CB -0.766 28.737 29.460 0.072 0.000 1.047 85 W HN -0.120 nan 8.180 nan 0.000 0.610 86 c N 2.945 121.630 118.600 0.141 0.000 2.592 86 c HA 0.067 4.634 4.570 -0.005 0.000 0.408 86 c C 1.599 175.749 174.090 0.099 0.000 1.436 86 c CA 0.878 57.296 56.329 0.148 0.000 1.595 86 c CB -1.607 40.920 42.510 0.028 0.000 2.487 86 c HN 0.713 nan 8.230 nan 0.000 0.610 87 c N 2.048 120.714 118.600 0.111 0.000 4.473 87 c HA -0.187 4.380 4.570 -0.005 0.000 0.272 87 c C 1.218 175.327 174.090 0.032 0.000 1.434 87 c CA 0.459 56.828 56.329 0.068 0.000 1.761 87 c CB -2.828 39.698 42.510 0.026 0.000 1.564 87 c HN 1.167 nan 8.230 nan 0.000 0.725 88 A N -0.941 121.898 122.820 0.032 0.000 2.332 88 A HA 0.561 4.878 4.320 -0.005 0.000 0.258 88 A C 0.313 177.746 177.584 -0.252 0.000 1.087 88 A CA 0.517 52.469 52.037 -0.142 0.000 0.802 88 A CB 0.300 19.195 19.000 -0.174 0.000 1.042 88 A HN 0.885 nan 8.150 nan 0.000 0.489 89 c N -0.125 118.193 118.600 -0.471 0.000 2.493 89 c HA 0.787 5.355 4.570 -0.005 0.000 0.326 89 c C -0.997 172.680 174.090 -0.688 0.000 1.200 89 c CA -0.377 55.723 56.329 -0.382 0.000 1.739 89 c CB 0.178 42.574 42.510 -0.190 0.000 2.300 89 c HN 0.730 nan 8.230 nan 0.000 0.500 90 Y N 0.157 120.462 120.300 0.008 0.000 2.457 90 Y HA 0.420 4.967 4.550 -0.005 0.000 0.343 90 Y C -0.052 175.845 175.900 -0.005 0.000 0.994 90 Y CA -0.604 57.539 58.100 0.071 0.000 1.031 90 Y CB 1.069 39.657 38.460 0.214 0.000 1.246 90 Y HN 0.629 nan 8.280 nan 0.000 0.449 91 E N 4.454 124.742 120.200 0.148 0.000 2.130 91 E HA 0.405 4.752 4.350 -0.005 0.000 0.284 91 E C -1.471 175.137 176.600 0.012 0.000 1.018 91 E CA -0.337 56.102 56.400 0.065 0.000 0.817 91 E CB 0.585 30.340 29.700 0.091 0.000 1.078 91 E HN 0.632 nan 8.360 nan 0.000 0.396 92 L N 3.995 125.120 121.223 -0.164 0.000 2.289 92 L HA 0.370 4.708 4.340 -0.005 0.000 0.285 92 L C -0.072 176.616 176.870 -0.304 0.000 1.049 92 L CA -0.691 53.921 54.840 -0.380 0.000 0.804 92 L CB 1.643 43.172 42.059 -0.883 0.000 1.195 92 L HN 0.467 nan 8.230 nan 0.000 0.428 93 T N 2.902 117.350 114.554 -0.177 0.000 2.788 93 T HA 0.449 4.797 4.350 -0.005 0.000 0.296 93 T C -0.185 174.475 174.700 -0.066 0.000 1.009 93 T CA -0.366 61.689 62.100 -0.075 0.000 0.949 93 T CB 0.252 69.144 68.868 0.040 0.000 0.946 93 T HN 0.077 nan 8.240 nan 0.000 0.453 94 F N 2.593 122.658 119.950 0.191 0.000 2.471 94 F HA 0.278 4.801 4.527 -0.006 0.000 0.353 94 F C 1.964 177.833 175.800 0.115 0.000 1.113 94 F CA -0.258 57.855 58.000 0.188 0.000 1.262 94 F CB 0.761 39.853 39.000 0.153 0.000 1.146 94 F HN 0.570 nan 8.300 nan 0.000 0.578 95 T N -2.634 112.089 114.554 0.282 0.000 3.091 95 T HA 0.330 4.677 4.350 -0.005 0.000 0.277 95 T C -0.001 174.758 174.700 0.097 0.000 0.996 95 T CA 0.218 62.404 62.100 0.144 0.000 0.897 95 T CB -0.340 68.586 68.868 0.097 0.000 1.109 95 T HN 0.570 nan 8.240 nan 0.000 0.534 96 S N -0.573 115.191 115.700 0.106 0.000 2.625 96 S HA 0.790 5.258 4.470 -0.005 0.000 0.271 96 S C 0.315 174.902 174.600 -0.022 0.000 1.161 96 S CA -0.174 58.046 58.200 0.034 0.000 0.820 96 S CB 1.293 64.511 63.200 0.031 0.000 1.137 96 S HN 1.554 nan 8.310 nan 0.000 0.470 97 G N 1.514 110.275 108.800 -0.064 0.000 2.750 97 G HA2 -0.107 3.850 3.960 -0.005 0.000 0.228 97 G HA3 -0.107 3.850 3.960 -0.005 0.000 0.228 97 G C -1.842 172.961 174.900 -0.161 0.000 1.367 97 G CA -0.122 44.899 45.100 -0.132 0.000 0.871 97 G HN 0.848 nan 8.290 nan 0.000 0.560 98 P HA 0.056 nan 4.420 nan 0.000 0.234 98 P C 1.435 178.563 177.300 -0.286 0.000 1.167 98 P CA 1.815 64.776 63.100 -0.232 0.000 0.763 98 P CB -0.258 31.293 31.700 -0.248 0.000 0.835 99 V N -4.315 115.394 119.914 -0.341 0.000 3.483 99 V HA 0.528 4.645 4.120 -0.005 0.000 0.301 99 V C 0.955 176.990 176.094 -0.099 0.000 1.389 99 V CA -0.661 61.429 62.300 -0.350 0.000 1.101 99 V CB -1.121 30.329 31.823 -0.621 0.000 0.971 99 V HN 0.004 nan 8.190 nan 0.000 0.434 100 A N 1.133 123.919 122.820 -0.056 0.000 2.548 100 A HA 0.484 4.801 4.320 -0.005 0.000 0.247 100 A C 1.698 179.313 177.584 0.052 0.000 1.067 100 A CA 1.007 53.072 52.037 0.047 0.000 0.757 100 A CB -0.695 18.314 19.000 0.015 0.000 0.996 100 A HN 1.933 nan 8.150 nan 0.000 0.504 101 G N 1.955 110.823 108.800 0.114 0.000 2.241 101 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.244 101 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.244 101 G C 0.448 175.431 174.900 0.137 0.000 0.998 101 G CA 0.542 45.701 45.100 0.098 0.000 0.621 101 G HN 0.822 nan 8.290 nan 0.000 0.519 102 K N 0.736 121.243 120.400 0.177 0.000 2.168 102 K HA 0.518 4.835 4.320 -0.005 0.000 0.258 102 K C 0.199 177.048 176.600 0.415 0.000 1.010 102 K CA 0.088 56.533 56.287 0.263 0.000 0.929 102 K CB 0.672 33.225 32.500 0.087 0.000 0.998 102 K HN 0.195 nan 8.250 nan 0.000 0.479 103 K N 1.430 122.122 120.400 0.485 0.000 2.318 103 K HA 0.474 4.791 4.320 -0.005 0.000 0.249 103 K C -0.729 176.034 176.600 0.271 0.000 0.942 103 K CA -0.707 55.792 56.287 0.354 0.000 0.808 103 K CB 2.062 34.795 32.500 0.389 0.000 1.189 103 K HN 0.463 nan 8.250 nan 0.000 0.428 104 M N 2.196 121.790 119.600 -0.011 0.000 2.324 104 M HA 0.283 4.760 4.480 -0.005 0.000 0.288 104 M C -1.805 174.309 176.300 -0.309 0.000 1.097 104 M CA -0.868 54.258 55.300 -0.289 0.000 0.928 104 M CB 1.975 34.528 32.600 -0.079 0.000 1.648 104 M HN 0.303 nan 8.290 nan 0.000 0.460 105 V N 5.314 124.966 119.914 -0.438 0.000 2.394 105 V HA 0.621 4.738 4.120 -0.005 0.000 0.282 105 V C -0.379 175.500 176.094 -0.358 0.000 1.031 105 V CA -0.610 61.534 62.300 -0.260 0.000 0.881 105 V CB 1.363 33.111 31.823 -0.124 0.000 0.982 105 V HN 0.680 nan 8.190 nan 0.000 0.451 106 V N 2.712 122.490 119.914 -0.227 0.000 2.864 106 V HA 0.685 4.803 4.120 -0.005 0.000 0.314 106 V C -0.610 175.402 176.094 -0.137 0.000 1.073 106 V CA -0.808 61.337 62.300 -0.258 0.000 0.956 106 V CB 1.811 33.550 31.823 -0.140 0.000 1.023 106 V HN 0.874 nan 8.190 nan 0.000 0.435 107 Q N 1.835 121.520 119.800 -0.193 0.000 2.271 107 Q HA 0.492 4.829 4.340 -0.005 0.000 0.258 107 Q C -0.175 175.899 176.000 0.124 0.000 0.936 107 Q CA -0.338 55.472 55.803 0.011 0.000 0.909 107 Q CB 1.765 30.570 28.738 0.111 0.000 1.253 107 Q HN 1.093 nan 8.270 nan 0.000 0.440 108 S N 1.987 117.764 115.700 0.129 0.000 2.488 108 S HA 0.114 4.582 4.470 -0.005 0.000 0.278 108 S C 0.674 175.359 174.600 0.142 0.000 1.259 108 S CA 0.292 58.545 58.200 0.090 0.000 1.061 108 S CB 0.397 63.668 63.200 0.117 0.000 0.910 108 S HN 0.779 nan 8.310 nan 0.000 0.491 109 T N 1.103 115.731 114.554 0.123 0.000 3.003 109 T HA 0.397 4.745 4.350 -0.005 0.000 0.261 109 T C 0.505 175.259 174.700 0.089 0.000 1.003 109 T CA -0.125 62.039 62.100 0.108 0.000 0.917 109 T CB 0.175 69.091 68.868 0.079 0.000 1.084 109 T HN 0.442 nan 8.240 nan 0.000 0.522 110 S N -0.553 115.201 115.700 0.090 0.000 2.703 110 S HA 0.621 5.088 4.470 -0.005 0.000 0.273 110 S C -1.686 172.958 174.600 0.074 0.000 1.178 110 S CA -0.523 57.734 58.200 0.094 0.000 0.838 110 S CB 1.521 64.760 63.200 0.066 0.000 1.178 110 S HN 0.281 nan 8.310 nan 0.000 0.494 111 T N 1.055 115.660 114.554 0.085 0.000 2.841 111 T HA 0.827 5.174 4.350 -0.005 0.000 0.283 111 T C -0.024 174.642 174.700 -0.058 0.000 1.000 111 T CA -0.027 62.117 62.100 0.074 0.000 0.977 111 T CB 1.283 70.333 68.868 0.303 0.000 0.979 111 T HN 1.091 nan 8.240 nan 0.000 0.446 118 N N 2.860 121.622 118.700 0.103 0.000 2.415 118 N HA 0.320 5.058 4.740 -0.005 0.000 0.246 118 N C -0.918 174.696 175.510 0.174 0.000 1.078 118 N CA 0.077 53.210 53.050 0.138 0.000 0.942 118 N CB 0.433 39.057 38.487 0.228 0.000 1.140 118 N HN 0.708 nan 8.380 nan 0.000 0.501 119 H N 2.470 121.586 119.070 0.078 0.000 2.782 119 H HA 0.313 4.866 4.556 -0.005 0.000 0.347 119 H C -1.357 174.113 175.328 0.236 0.000 1.038 119 H CA -0.629 55.502 56.048 0.138 0.000 1.255 119 H CB 0.785 30.562 29.762 0.026 0.000 1.623 119 H HN 0.148 nan 8.280 nan 0.000 0.525 120 F N 3.285 123.115 119.950 -0.200 0.000 2.426 120 F HA 0.204 4.729 4.527 -0.004 0.000 0.348 120 F C -0.273 175.338 175.800 -0.315 0.000 1.124 120 F CA -0.998 56.795 58.000 -0.344 0.000 1.008 120 F CB 1.535 40.370 39.000 -0.274 0.000 1.139 120 F HN 0.480 nan 8.300 nan 0.000 0.452 121 D N 5.112 125.335 120.400 -0.294 0.000 2.443 121 D HA 0.277 4.915 4.640 -0.005 0.000 0.221 121 D C 0.054 176.458 176.300 0.173 0.000 1.097 121 D CA -0.115 53.842 54.000 -0.071 0.000 0.865 121 D CB 1.011 41.648 40.800 -0.272 0.000 1.034 121 D HN 0.323 nan 8.370 nan 0.000 0.511 122 L N 2.129 123.490 121.223 0.230 0.000 2.416 122 L HA 0.116 4.453 4.340 -0.005 0.000 0.272 122 L C 0.646 177.662 176.870 0.243 0.000 1.161 122 L CA -0.437 54.513 54.840 0.183 0.000 0.845 122 L CB 0.216 42.333 42.059 0.096 0.000 1.119 122 L HN 0.069 nan 8.230 nan 0.000 0.464 123 N N 4.801 123.609 118.700 0.180 0.000 2.427 123 N HA 0.327 5.064 4.740 -0.005 0.000 0.269 123 N C -0.713 174.901 175.510 0.173 0.000 1.235 123 N CA 0.425 53.573 53.050 0.164 0.000 0.934 123 N CB 0.222 38.858 38.487 0.250 0.000 1.121 123 N HN 0.395 nan 8.380 nan 0.000 0.480 124 I N 3.334 124.037 120.570 0.221 0.000 2.531 124 I HA 0.250 4.417 4.170 -0.005 0.000 0.283 124 I C -2.452 173.750 176.117 0.142 0.000 1.083 124 I CA -2.154 59.225 61.300 0.130 0.000 1.071 124 I CB 2.474 40.556 38.000 0.137 0.000 1.210 124 I HN 0.119 nan 8.210 nan 0.000 0.450 125 P HA 0.066 nan 4.420 nan 0.000 0.261 125 P C 0.954 178.361 177.300 0.179 0.000 1.183 125 P CA 0.906 63.908 63.100 -0.164 0.000 0.761 125 P CB 0.547 31.971 31.700 -0.460 0.000 0.785 126 G N 2.869 111.912 108.800 0.404 0.000 2.175 126 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.244 126 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.244 126 G C 1.165 176.236 174.900 0.286 0.000 0.982 126 G CA 0.093 45.460 45.100 0.444 0.000 0.641 126 G HN 0.727 nan 8.290 nan 0.000 0.527 127 G N -0.086 108.870 108.800 0.259 0.000 2.650 127 G HA2 0.544 4.501 3.960 -0.005 0.000 0.214 127 G HA3 0.544 4.501 3.960 -0.005 0.000 0.214 127 G C 1.156 176.209 174.900 0.256 0.000 1.136 127 G CA 1.525 46.770 45.100 0.242 0.000 0.789 127 G HN 2.099 nan 8.290 nan 0.000 0.536 128 G N -1.482 107.473 108.800 0.259 0.000 2.764 128 G HA2 0.167 4.124 3.960 -0.005 0.000 0.678 128 G HA3 0.167 4.124 3.960 -0.005 0.000 0.678 128 G C 0.525 175.553 174.900 0.213 0.000 1.341 128 G CA 0.068 45.291 45.100 0.205 0.000 0.836 128 G HN 1.033 nan 8.290 nan 0.000 0.632 129 V N 1.039 121.026 119.914 0.123 0.000 2.488 129 V HA 0.474 4.591 4.120 -0.005 0.000 0.246 129 V C 2.409 178.554 176.094 0.085 0.000 1.046 129 V CA 2.286 64.659 62.300 0.121 0.000 1.053 129 V CB -1.099 30.760 31.823 0.060 0.000 0.679 129 V HN 2.994 nan 8.190 nan 0.000 0.458 130 G N 0.921 109.662 108.800 -0.098 0.000 2.527 130 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.268 130 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.268 130 G C 0.506 175.290 174.900 -0.193 0.000 1.175 130 G CA 0.376 45.381 45.100 -0.159 0.000 0.962 130 G HN 0.568 nan 8.290 nan 0.000 0.560 131 I N 0.216 120.765 120.570 -0.035 0.000 2.286 131 I HA 0.088 4.256 4.170 -0.005 0.000 0.248 131 I C 1.017 176.867 176.117 -0.446 0.000 1.115 131 I CA 1.126 62.279 61.300 -0.244 0.000 1.392 131 I CB -0.244 37.513 38.000 -0.405 0.000 1.065 131 I HN 0.147 nan 8.210 nan 0.000 0.418 132 F N 0.530 120.502 119.950 0.037 0.000 2.436 132 F HA 0.318 4.842 4.527 -0.005 0.000 0.340 132 F C 0.050 175.856 175.800 0.010 0.000 1.113 132 F CA -1.037 56.978 58.000 0.025 0.000 1.022 132 F CB 0.878 39.900 39.000 0.036 0.000 1.128 132 F HN -0.210 nan 8.300 nan 0.000 0.466 133 D N 1.946 122.433 120.400 0.145 0.000 2.479 133 D HA 0.267 4.904 4.640 -0.005 0.000 0.247 133 D C 0.952 177.290 176.300 0.064 0.000 1.119 133 D CA -0.275 53.766 54.000 0.069 0.000 0.922 133 D CB 1.044 41.847 40.800 0.004 0.000 1.014 133 D HN 0.669 nan 8.370 nan 0.000 0.510 134 G N 1.365 110.210 108.800 0.076 0.000 2.712 134 G HA2 -0.121 3.836 3.960 -0.005 0.000 0.212 134 G HA3 -0.121 3.836 3.960 -0.005 0.000 0.212 134 G C 1.451 176.315 174.900 -0.059 0.000 1.142 134 G CA 0.250 45.398 45.100 0.079 0.000 0.789 134 G HN 0.592 nan 8.290 nan 0.000 0.535 135 c N 0.238 118.737 118.600 -0.169 0.000 2.467 135 c HA 0.057 4.624 4.570 -0.005 0.000 0.279 135 c C 3.082 176.795 174.090 -0.628 0.000 1.347 135 c CA 1.138 57.150 56.329 -0.527 0.000 1.748 135 c CB -0.731 41.599 42.510 -0.302 0.000 1.977 135 c HN 0.399 nan 8.230 nan 0.000 0.501 136 T N 2.432 116.811 114.554 -0.292 0.000 2.643 136 T HA -0.102 4.246 4.350 -0.005 0.000 0.264 136 T C -0.217 174.360 174.700 -0.205 0.000 1.045 136 T CA 1.994 63.971 62.100 -0.205 0.000 1.155 136 T CB -1.389 67.422 68.868 -0.094 0.000 0.863 136 T HN 0.432 nan 8.240 nan 0.000 0.420 137 P HA -0.077 nan 4.420 nan 0.000 0.218 137 P C 1.559 178.728 177.300 -0.218 0.000 1.149 137 P CA 1.156 64.203 63.100 -0.088 0.000 0.817 137 P CB -0.074 31.651 31.700 0.043 0.000 0.785 138 Q N -0.471 119.026 119.800 -0.504 0.000 2.020 138 Q HA -0.150 4.187 4.340 -0.005 0.000 0.202 138 Q C 0.900 176.603 176.000 -0.494 0.000 0.982 138 Q CA 1.738 57.008 55.803 -0.888 0.000 0.838 138 Q CB -0.078 27.876 28.738 -1.307 0.000 0.899 138 Q HN 0.361 nan 8.270 nan 0.000 0.423 139 F N -4.882 114.919 119.950 -0.247 0.000 2.993 139 F HA 0.570 5.094 4.527 -0.005 0.000 0.338 139 F C 0.491 176.229 175.800 -0.103 0.000 1.199 139 F CA -0.016 57.882 58.000 -0.170 0.000 1.069 139 F CB 0.500 39.401 39.000 -0.165 0.000 1.294 139 F HN 0.100 nan 8.300 nan 0.000 0.513 140 G N -0.358 108.400 108.800 -0.070 0.000 2.201 140 G HA2 0.340 4.297 3.960 -0.005 0.000 0.212 140 G HA3 0.340 4.297 3.960 -0.005 0.000 0.212 140 G C 0.759 175.653 174.900 -0.009 0.000 0.994 140 G CA 0.069 45.170 45.100 0.001 0.000 0.644 140 G HN 1.844 nan 8.290 nan 0.000 0.508 141 G N -1.126 107.627 108.800 -0.077 0.000 2.617 141 G HA2 0.292 4.249 3.960 -0.005 0.000 0.686 141 G HA3 0.292 4.249 3.960 -0.005 0.000 0.686 141 G C -0.561 174.399 174.900 0.100 0.000 1.214 141 G CA -0.297 44.771 45.100 -0.052 0.000 0.796 141 G HN 1.097 nan 8.290 nan 0.000 0.654 142 L N 1.574 122.815 121.223 0.030 0.000 2.344 142 L HA 0.565 4.902 4.340 -0.005 0.000 0.272 142 L C -1.436 175.368 176.870 -0.110 0.000 1.035 142 L CA -1.972 52.803 54.840 -0.108 0.000 0.807 142 L CB 1.592 43.543 42.059 -0.181 0.000 1.237 142 L HN 0.477 nan 8.230 nan 0.000 0.442 143 P HA 0.387 nan 4.420 nan 0.000 0.271 143 P C -0.210 177.138 177.300 0.081 0.000 1.233 143 P CA 0.028 63.129 63.100 0.001 0.000 0.789 143 P CB 0.578 32.331 31.700 0.089 0.000 0.951 144 G N -0.155 108.707 108.800 0.103 0.000 2.515 144 G HA2 -0.019 3.938 3.960 -0.005 0.000 0.686 144 G HA3 -0.019 3.938 3.960 -0.005 0.000 0.686 144 G C -1.344 173.608 174.900 0.088 0.000 1.274 144 G CA -0.981 44.194 45.100 0.125 0.000 0.874 144 G HN 0.484 nan 8.290 nan 0.000 0.631 145 Q N 0.037 119.896 119.800 0.097 0.000 2.364 145 Q HA 0.199 4.537 4.340 -0.005 0.000 0.267 145 Q C 1.820 177.847 176.000 0.045 0.000 0.999 145 Q CA -0.022 55.829 55.803 0.081 0.000 0.886 145 Q CB 1.022 29.826 28.738 0.110 0.000 1.243 145 Q HN 0.761 nan 8.270 nan 0.000 0.415 146 R N 2.032 122.518 120.500 -0.024 0.000 2.096 146 R HA -0.162 4.175 4.340 -0.005 0.000 0.240 146 R C -0.159 175.933 176.300 -0.345 0.000 1.139 146 R CA 1.524 57.501 56.100 -0.204 0.000 0.952 146 R CB 0.177 30.285 30.300 -0.321 0.000 0.854 146 R HN 0.467 nan 8.270 nan 0.000 0.436 147 Y N -0.994 119.354 120.300 0.079 0.000 2.356 147 Y HA 0.413 4.960 4.550 -0.005 0.000 0.334 147 Y C 0.911 176.869 175.900 0.096 0.000 0.958 147 Y CA -0.000 58.151 58.100 0.085 0.000 1.196 147 Y CB 1.947 40.444 38.460 0.061 0.000 1.137 147 Y HN 0.352 nan 8.280 nan 0.000 0.485 148 G N 0.988 109.926 108.800 0.229 0.000 2.316 148 G HA2 0.099 4.056 3.960 -0.005 0.000 0.203 148 G HA3 0.099 4.056 3.960 -0.005 0.000 0.203 148 G C 0.642 175.650 174.900 0.181 0.000 0.999 148 G CA -0.152 45.064 45.100 0.194 0.000 0.649 148 G HN 1.536 nan 8.290 nan 0.000 0.489 149 G N 0.353 109.254 108.800 0.169 0.000 2.562 149 G HA2 0.053 4.010 3.960 -0.005 0.000 0.250 149 G HA3 0.053 4.010 3.960 -0.005 0.000 0.250 149 G C 0.520 175.536 174.900 0.193 0.000 1.269 149 G CA 0.726 45.939 45.100 0.188 0.000 0.919 149 G HN 2.026 nan 8.290 nan 0.000 0.574 150 I N -1.468 119.245 120.570 0.238 0.000 2.945 150 I HA 0.664 4.832 4.170 -0.005 0.000 0.292 150 I C 1.376 177.644 176.117 0.250 0.000 1.093 150 I CA 0.427 61.871 61.300 0.240 0.000 1.336 150 I CB 1.674 39.843 38.000 0.282 0.000 1.435 150 I HN 1.047 nan 8.210 nan 0.000 0.593 151 S N 1.019 116.852 115.700 0.222 0.000 2.549 151 S HA 0.219 4.687 4.470 -0.005 0.000 0.225 151 S C 0.553 175.309 174.600 0.261 0.000 1.039 151 S CA 0.263 58.601 58.200 0.230 0.000 0.942 151 S CB -0.311 62.976 63.200 0.145 0.000 0.881 151 S HN 0.951 nan 8.310 nan 0.000 0.503 152 S N 0.238 116.006 115.700 0.113 0.000 2.570 152 S HA 0.576 5.044 4.470 -0.005 0.000 0.286 152 S C 0.304 174.523 174.600 -0.635 0.000 1.099 152 S CA -0.908 57.187 58.200 -0.174 0.000 0.913 152 S CB 2.060 65.197 63.200 -0.105 0.000 1.085 152 S HN 0.217 nan 8.310 nan 0.000 0.480 153 R N 1.267 121.037 120.500 -1.217 0.000 2.105 153 R HA -0.110 4.227 4.340 -0.005 0.000 0.239 153 R C 1.302 177.369 176.300 -0.389 0.000 1.135 153 R CA 1.802 57.198 56.100 -1.174 0.000 0.967 153 R CB -0.527 29.289 30.300 -0.807 0.000 0.861 153 R HN 0.772 nan 8.270 nan 0.000 0.442 154 N N 0.774 119.335 118.700 -0.232 0.000 2.348 154 N HA -0.175 4.562 4.740 -0.005 0.000 0.185 154 N C 1.086 176.562 175.510 -0.057 0.000 1.019 154 N CA 1.221 54.221 53.050 -0.084 0.000 0.880 154 N CB -0.048 38.401 38.487 -0.064 0.000 0.965 154 N HN 0.492 nan 8.380 nan 0.000 0.437 155 E N 0.282 120.433 120.200 -0.081 0.000 2.274 155 E HA -0.042 4.306 4.350 -0.005 0.000 0.194 155 E C 1.772 178.358 176.600 -0.022 0.000 0.996 155 E CA 0.361 56.769 56.400 0.014 0.000 0.840 155 E CB -0.012 29.738 29.700 0.084 0.000 0.772 155 E HN 0.350 nan 8.360 nan 0.000 0.491 156 c N 1.538 119.962 118.600 -0.293 0.000 2.410 156 c HA -0.118 4.449 4.570 -0.005 0.000 0.281 156 c C 1.859 175.747 174.090 -0.338 0.000 1.318 156 c CA 0.466 56.369 56.329 -0.710 0.000 1.776 156 c CB -0.770 41.057 42.510 -1.139 0.000 1.942 156 c HN 0.427 nan 8.230 nan 0.000 0.508 157 D N 0.441 120.799 120.400 -0.070 0.000 2.221 157 D HA -0.093 4.544 4.640 -0.005 0.000 0.204 157 D C 2.235 178.580 176.300 0.074 0.000 0.982 157 D CA 0.954 54.986 54.000 0.053 0.000 0.857 157 D CB -0.356 40.490 40.800 0.077 0.000 0.934 157 D HN 0.521 nan 8.370 nan 0.000 0.475 158 R N -0.502 120.079 120.500 0.136 0.000 2.310 158 R HA 0.084 4.421 4.340 -0.005 0.000 0.202 158 R C 0.067 176.468 176.300 0.168 0.000 0.933 158 R CA -0.213 55.968 56.100 0.135 0.000 1.054 158 R CB 0.125 30.498 30.300 0.121 0.000 0.985 158 R HN 0.091 nan 8.270 nan 0.000 0.489 159 F N 1.962 121.838 119.950 -0.122 0.000 2.406 159 F HA 0.212 4.736 4.527 -0.003 0.000 0.327 159 F C -1.545 174.132 175.800 -0.206 0.000 1.153 159 F CA -2.995 54.903 58.000 -0.170 0.000 1.218 159 F CB -0.249 38.619 39.000 -0.220 0.000 1.215 159 F HN -0.175 nan 8.300 nan 0.000 0.570 160 P HA -0.016 nan 4.420 nan 0.000 0.264 160 P C 0.294 177.485 177.300 -0.181 0.000 1.183 160 P CA 0.212 63.180 63.100 -0.220 0.000 0.763 160 P CB 0.559 32.033 31.700 -0.376 0.000 0.807 161 D N 2.524 122.834 120.400 -0.150 0.000 2.172 161 D HA -0.199 4.438 4.640 -0.005 0.000 0.196 161 D C 1.867 178.041 176.300 -0.211 0.000 0.999 161 D CA 1.999 55.919 54.000 -0.134 0.000 0.856 161 D CB -0.486 40.255 40.800 -0.100 0.000 0.934 161 D HN 0.415 nan 8.370 nan 0.000 0.453 162 A N -0.072 122.539 122.820 -0.349 0.000 2.067 162 A HA -0.055 4.262 4.320 -0.005 0.000 0.219 162 A C 2.183 179.484 177.584 -0.472 0.000 1.158 162 A CA 0.727 52.480 52.037 -0.475 0.000 0.661 162 A CB -0.362 18.147 19.000 -0.818 0.000 0.801 162 A HN 0.256 nan 8.150 nan 0.000 0.452 163 L N -1.609 119.353 121.223 -0.435 0.000 2.585 163 L HA 0.071 4.409 4.340 -0.005 0.000 0.226 163 L C 2.091 178.803 176.870 -0.264 0.000 1.113 163 L CA 0.134 54.749 54.840 -0.375 0.000 0.876 163 L CB -0.094 41.776 42.059 -0.315 0.000 1.072 163 L HN 0.293 nan 8.230 nan 0.000 0.468 164 K N 0.836 121.106 120.400 -0.216 0.000 2.032 164 K HA -0.157 4.161 4.320 -0.005 0.000 0.209 164 K C -0.455 176.049 176.600 -0.160 0.000 1.048 164 K CA 1.487 57.619 56.287 -0.259 0.000 0.927 164 K CB -0.994 31.448 32.500 -0.098 0.000 0.712 164 K HN 0.205 nan 8.250 nan 0.000 0.441 165 P HA -0.172 nan 4.420 nan 0.000 0.216 165 P C 1.251 178.596 177.300 0.076 0.000 1.153 165 P CA 1.737 64.882 63.100 0.076 0.000 0.858 165 P CB -0.194 31.508 31.700 0.003 0.000 0.789 166 G N -1.247 107.513 108.800 -0.065 0.000 2.422 166 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.218 166 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.218 166 G C 1.807 176.691 174.900 -0.027 0.000 1.140 166 G CA 0.759 45.816 45.100 -0.073 0.000 0.775 166 G HN 0.317 nan 8.290 nan 0.000 0.545 167 c N -0.206 118.277 118.600 -0.195 0.000 2.432 167 c HA -0.027 4.540 4.570 -0.005 0.000 0.277 167 c C 2.488 176.558 174.090 -0.033 0.000 1.249 167 c CA 0.954 57.111 56.329 -0.287 0.000 1.725 167 c CB -1.017 40.997 42.510 -0.827 0.000 2.028 167 c HN 0.534 nan 8.230 nan 0.000 0.477 168 Y N -0.825 119.527 120.300 0.087 0.000 2.274 168 Y HA -0.115 4.433 4.550 -0.004 0.000 0.290 168 Y C 2.254 178.325 175.900 0.284 0.000 1.145 168 Y CA 1.602 59.820 58.100 0.196 0.000 1.203 168 Y CB -1.188 37.331 38.460 0.099 0.000 0.984 168 Y HN 0.658 nan 8.280 nan 0.000 0.533 169 W N 1.598 123.028 121.300 0.216 0.000 2.331 169 W HA -0.286 4.373 4.660 -0.002 0.000 0.291 169 W C 2.661 179.289 176.519 0.181 0.000 1.214 169 W CA 2.422 59.877 57.345 0.182 0.000 1.228 169 W CB -0.252 29.258 29.460 0.083 0.000 1.135 169 W HN -0.026 nan 8.180 nan 0.000 0.537 170 R N -0.614 120.027 120.500 0.235 0.000 2.105 170 R HA -0.205 4.132 4.340 -0.005 0.000 0.239 170 R C 1.857 177.980 176.300 -0.295 0.000 1.135 170 R CA 2.087 58.132 56.100 -0.092 0.000 0.967 170 R CB -0.802 29.367 30.300 -0.219 0.000 0.861 170 R HN 0.301 nan 8.270 nan 0.000 0.442 171 F N 0.123 120.109 119.950 0.060 0.000 2.446 171 F HA 0.086 4.610 4.527 -0.006 0.000 0.292 171 F C 1.838 177.624 175.800 -0.023 0.000 1.096 171 F CA 0.383 58.397 58.000 0.023 0.000 1.438 171 F CB 0.017 39.052 39.000 0.058 0.000 1.107 171 F HN -0.005 nan 8.300 nan 0.000 0.546 172 D N -0.847 119.647 120.400 0.156 0.000 2.191 172 D HA -0.149 4.488 4.640 -0.005 0.000 0.221 172 D C 1.854 178.148 176.300 -0.010 0.000 1.006 172 D CA 0.866 54.918 54.000 0.087 0.000 0.910 172 D CB -1.035 39.852 40.800 0.144 0.000 1.031 172 D HN 0.212 nan 8.370 nan 0.000 0.447 173 W N 0.284 121.409 121.300 -0.291 0.000 2.381 173 W HA -0.116 4.544 4.660 0.000 0.000 0.301 173 W C 1.787 178.050 176.519 -0.426 0.000 1.205 173 W CA 0.833 57.955 57.345 -0.372 0.000 1.285 173 W CB -0.234 28.921 29.460 -0.509 0.000 1.133 173 W HN -0.097 nan 8.180 nan 0.000 0.521 174 F N 1.881 121.480 119.950 -0.584 0.000 2.811 174 F HA 0.110 4.635 4.527 -0.003 0.000 0.301 174 F C 0.936 176.468 175.800 -0.447 0.000 1.151 174 F CA 0.712 58.358 58.000 -0.590 0.000 1.412 174 F CB -0.326 38.191 39.000 -0.805 0.000 1.113 174 F HN -0.262 nan 8.300 nan 0.000 0.579 175 K N 1.040 121.256 120.400 -0.305 0.000 3.020 175 K HA -0.343 3.974 4.320 -0.005 0.000 0.266 175 K C 0.358 176.810 176.600 -0.247 0.000 1.067 175 K CA 0.992 57.125 56.287 -0.257 0.000 0.780 175 K CB -2.633 29.679 32.500 -0.313 0.000 1.220 175 K HN 0.583 nan 8.250 nan 0.000 0.483 176 N N -1.678 116.870 118.700 -0.254 0.000 2.725 176 N HA -0.218 4.519 4.740 -0.005 0.000 0.249 176 N C -0.234 175.114 175.510 -0.270 0.000 1.103 176 N CA 1.105 54.008 53.050 -0.245 0.000 0.707 176 N CB -0.885 37.552 38.487 -0.082 0.000 1.043 176 N HN 0.604 nan 8.380 nan 0.000 0.553 177 A N 0.093 122.592 122.820 -0.535 0.000 2.540 177 A HA 0.203 4.521 4.320 -0.005 0.000 0.239 177 A C 0.240 177.639 177.584 -0.308 0.000 1.061 177 A CA 0.293 51.978 52.037 -0.586 0.000 0.758 177 A CB 0.242 18.541 19.000 -1.168 0.000 0.991 177 A HN 0.380 nan 8.150 nan 0.000 0.502 178 D N 2.018 122.318 120.400 -0.166 0.000 2.396 178 D HA 0.217 4.854 4.640 -0.005 0.000 0.225 178 D C -0.279 176.027 176.300 0.010 0.000 1.121 178 D CA 0.252 54.233 54.000 -0.032 0.000 0.853 178 D CB -0.190 40.601 40.800 -0.015 0.000 1.043 178 D HN 0.462 nan 8.370 nan 0.000 0.500 179 N N 2.802 121.562 118.700 0.101 0.000 2.686 179 N HA -0.138 4.600 4.740 -0.005 0.000 0.261 179 N C -2.334 173.265 175.510 0.148 0.000 1.001 179 N CA 0.337 53.488 53.050 0.169 0.000 0.764 179 N CB -0.912 37.657 38.487 0.136 0.000 0.898 179 N HN 0.441 nan 8.380 nan 0.000 0.544 180 P HA 0.128 nan 4.420 nan 0.000 0.272 180 P C 0.105 177.597 177.300 0.319 0.000 1.223 180 P CA -0.065 63.118 63.100 0.139 0.000 0.784 180 P CB 0.800 32.499 31.700 -0.003 0.000 0.923 181 S N 0.819 116.653 115.700 0.223 0.000 2.645 181 S HA 0.705 5.172 4.470 -0.005 0.000 0.266 181 S C -0.002 174.772 174.600 0.289 0.000 1.258 181 S CA -0.176 58.099 58.200 0.124 0.000 0.990 181 S CB -0.092 63.108 63.200 0.000 0.000 0.967 181 S HN 0.546 nan 8.310 nan 0.000 0.556 182 F N -1.483 118.528 119.950 0.101 0.000 2.741 182 F HA 0.730 5.254 4.527 -0.006 0.000 0.313 182 F C -0.530 175.275 175.800 0.008 0.000 1.153 182 F CA -1.268 56.734 58.000 0.003 0.000 0.931 182 F CB 0.799 39.677 39.000 -0.204 0.000 1.335 182 F HN 0.487 nan 8.300 nan 0.000 0.460 183 S N 1.202 117.047 115.700 0.240 0.000 2.549 183 S HA 0.903 5.371 4.470 -0.005 0.000 0.297 183 S C -1.090 173.709 174.600 0.332 0.000 1.115 183 S CA -0.490 57.824 58.200 0.190 0.000 1.059 183 S CB 1.655 64.894 63.200 0.065 0.000 1.046 183 S HN 1.268 nan 8.310 nan 0.000 0.506 184 F N -0.424 119.578 119.950 0.087 0.000 2.626 184 F HA 0.883 5.407 4.527 -0.005 0.000 0.311 184 F C -0.832 175.020 175.800 0.087 0.000 1.088 184 F CA -1.231 56.798 58.000 0.049 0.000 0.949 184 F CB 1.455 40.441 39.000 -0.024 0.000 1.322 184 F HN 0.947 nan 8.300 nan 0.000 0.461 185 R N 1.446 122.072 120.500 0.211 0.000 2.707 185 R HA 0.478 4.816 4.340 -0.005 0.000 0.272 185 R C -1.712 174.763 176.300 0.292 0.000 1.011 185 R CA -1.006 55.182 56.100 0.148 0.000 0.893 185 R CB 2.026 32.369 30.300 0.071 0.000 1.233 185 R HN 0.914 nan 8.270 nan 0.000 0.464 186 Q N 1.963 121.889 119.800 0.210 0.000 2.286 186 Q HA 0.412 4.749 4.340 -0.005 0.000 0.257 186 Q C -0.536 175.392 176.000 -0.119 0.000 0.941 186 Q CA -0.627 55.117 55.803 -0.099 0.000 0.912 186 Q CB 1.391 29.917 28.738 -0.354 0.000 1.192 186 Q HN 0.562 nan 8.270 nan 0.000 0.410 187 V N 0.500 120.287 119.914 -0.212 0.000 3.102 187 V HA 0.442 4.559 4.120 -0.005 0.000 0.312 187 V C -0.700 175.348 176.094 -0.076 0.000 1.135 187 V CA -1.239 61.034 62.300 -0.046 0.000 1.022 187 V CB 1.639 33.464 31.823 0.004 0.000 1.056 187 V HN 0.927 nan 8.190 nan 0.000 0.436 188 Q N 0.570 120.405 119.800 0.058 0.000 2.361 188 Q HA 0.182 4.519 4.340 -0.005 0.000 0.276 188 Q C -0.456 175.544 176.000 -0.000 0.000 1.022 188 Q CA -0.237 55.600 55.803 0.057 0.000 0.898 188 Q CB 0.712 29.500 28.738 0.084 0.000 1.246 188 Q HN 0.960 nan 8.270 nan 0.000 0.410 189 c N 6.811 125.405 118.600 -0.010 0.000 2.648 189 c HA 0.248 4.815 4.570 -0.005 0.000 0.419 189 c C -1.903 172.200 174.090 0.021 0.000 1.352 189 c CA -1.179 55.142 56.329 -0.012 0.000 1.816 189 c CB -0.603 41.907 42.510 -0.000 0.000 2.598 189 c HN 0.721 nan 8.230 nan 0.000 0.598 190 P HA 0.126 nan 4.420 nan 0.000 0.269 190 P C 0.404 177.748 177.300 0.073 0.000 1.209 190 P CA 0.241 63.371 63.100 0.050 0.000 0.776 190 P CB 0.501 32.232 31.700 0.051 0.000 0.876 191 A N 2.926 125.796 122.820 0.083 0.000 1.948 191 A HA -0.256 4.061 4.320 -0.005 0.000 0.220 191 A C 1.841 179.505 177.584 0.133 0.000 1.177 191 A CA 1.852 53.946 52.037 0.096 0.000 0.636 191 A CB -1.081 17.969 19.000 0.083 0.000 0.815 191 A HN 0.574 nan 8.150 nan 0.000 0.449 192 E N -0.142 120.159 120.200 0.167 0.000 2.150 192 E HA -0.077 4.271 4.350 -0.005 0.000 0.193 192 E C 1.855 178.648 176.600 0.323 0.000 0.985 192 E CA 0.919 57.472 56.400 0.254 0.000 0.814 192 E CB -0.240 29.687 29.700 0.378 0.000 0.752 192 E HN 0.683 nan 8.360 nan 0.000 0.466 193 L N -0.434 120.934 121.223 0.243 0.000 2.095 193 L HA -0.074 4.263 4.340 -0.005 0.000 0.204 193 L C 2.156 179.213 176.870 0.312 0.000 1.080 193 L CA 0.488 55.502 54.840 0.290 0.000 0.759 193 L CB -0.302 41.794 42.059 0.062 0.000 0.914 193 L HN 0.048 nan 8.230 nan 0.000 0.439 194 V N 0.481 120.513 119.914 0.197 0.000 2.490 194 V HA -0.265 3.853 4.120 -0.005 0.000 0.250 194 V C 2.752 178.951 176.094 0.175 0.000 1.061 194 V CA 1.645 64.042 62.300 0.162 0.000 1.064 194 V CB -0.870 31.016 31.823 0.105 0.000 0.670 194 V HN 0.466 nan 8.190 nan 0.000 0.461 195 A N -0.113 122.812 122.820 0.175 0.000 2.019 195 A HA -0.205 4.112 4.320 -0.005 0.000 0.219 195 A C 2.406 180.095 177.584 0.175 0.000 1.164 195 A CA 1.673 53.803 52.037 0.156 0.000 0.644 195 A CB -0.382 18.689 19.000 0.120 0.000 0.805 195 A HN 0.544 nan 8.150 nan 0.000 0.449 196 R N -1.116 119.511 120.500 0.211 0.000 2.112 196 R HA -0.028 4.310 4.340 -0.005 0.000 0.216 196 R C 2.280 178.694 176.300 0.189 0.000 1.080 196 R CA 1.617 57.817 56.100 0.166 0.000 0.996 196 R CB -0.305 30.111 30.300 0.194 0.000 0.902 196 R HN 0.698 nan 8.270 nan 0.000 0.449 197 T N -3.665 111.012 114.554 0.204 0.000 3.051 197 T HA 0.173 4.520 4.350 -0.005 0.000 0.255 197 T C 1.541 176.321 174.700 0.133 0.000 1.085 197 T CA 0.626 62.828 62.100 0.170 0.000 1.109 197 T CB 0.686 69.614 68.868 0.100 0.000 0.921 197 T HN 0.360 nan 8.240 nan 0.000 0.488 198 G N 0.481 109.364 108.800 0.137 0.000 2.184 198 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.264 198 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.264 198 G C 0.278 175.108 174.900 -0.117 0.000 0.975 198 G CA 0.045 45.131 45.100 -0.023 0.000 0.642 198 G HN 0.884 nan 8.290 nan 0.000 0.536 199 c N 1.094 119.653 118.600 -0.067 0.000 2.251 199 c HA 0.846 5.413 4.570 -0.005 0.000 0.323 199 c C 0.443 174.522 174.090 -0.017 0.000 1.241 199 c CA -1.065 55.218 56.329 -0.078 0.000 1.601 199 c CB 0.238 42.701 42.510 -0.079 0.000 2.251 199 c HN 0.591 nan 8.230 nan 0.000 0.488 200 R N 4.405 124.890 120.500 -0.025 0.000 2.494 200 R HA 0.555 4.892 4.340 -0.005 0.000 0.305 200 R C -0.300 175.995 176.300 -0.008 0.000 0.959 200 R CA -0.301 55.798 56.100 -0.001 0.000 0.864 200 R CB 0.667 30.973 30.300 0.009 0.000 1.159 200 R HN 0.808 nan 8.270 nan 0.000 0.446 201 R N 2.684 123.188 120.500 0.006 0.000 2.594 201 R HA 0.120 4.457 4.340 -0.005 0.000 0.272 201 R C 0.438 176.755 176.300 0.027 0.000 1.074 201 R CA 0.049 56.157 56.100 0.014 0.000 1.105 201 R CB 0.547 30.864 30.300 0.029 0.000 1.008 201 R HN 0.786 nan 8.270 nan 0.000 0.472 202 N N 1.116 119.828 118.700 0.020 0.000 2.453 202 N HA -0.144 4.594 4.740 -0.005 0.000 0.183 202 N C 0.141 175.676 175.510 0.042 0.000 1.041 202 N CA 0.764 53.827 53.050 0.021 0.000 0.900 202 N CB 0.108 38.600 38.487 0.008 0.000 0.961 202 N HN 0.591 nan 8.380 nan 0.000 0.443 203 D N -0.458 119.989 120.400 0.078 0.000 2.342 203 D HA -0.003 4.634 4.640 -0.005 0.000 0.221 203 D C 0.580 176.998 176.300 0.197 0.000 1.101 203 D CA 0.056 54.127 54.000 0.119 0.000 0.837 203 D CB 0.023 40.925 40.800 0.170 0.000 0.938 203 D HN -0.103 nan 8.370 nan 0.000 0.508 204 D N 0.674 121.170 120.400 0.160 0.000 2.309 204 D HA -0.022 4.615 4.640 -0.005 0.000 0.212 204 D C 2.159 178.555 176.300 0.160 0.000 0.968 204 D CA 1.154 55.273 54.000 0.197 0.000 0.882 204 D CB -0.298 40.563 40.800 0.102 0.000 0.918 204 D HN 0.420 nan 8.370 nan 0.000 0.503 205 G N -0.365 108.477 108.800 0.071 0.000 2.848 205 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.208 205 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.208 205 G C 1.260 176.125 174.900 -0.059 0.000 1.152 205 G CA -0.007 45.103 45.100 0.017 0.000 0.789 205 G HN 0.148 nan 8.290 nan 0.000 0.531 206 N N -0.144 118.457 118.700 -0.166 0.000 2.280 206 N HA 0.203 4.940 4.740 -0.005 0.000 0.192 206 N C -0.714 174.324 175.510 -0.786 0.000 1.109 206 N CA 0.018 52.774 53.050 -0.490 0.000 0.855 206 N CB 0.269 38.362 38.487 -0.656 0.000 0.974 206 N HN 0.235 nan 8.380 nan 0.000 0.482 207 F N 0.613 120.564 119.950 0.001 0.000 2.577 207 F HA 0.499 5.023 4.527 -0.005 0.000 0.318 207 F C -1.855 173.945 175.800 0.001 0.000 1.065 207 F CA -2.464 55.536 58.000 0.001 0.000 0.929 207 F CB 0.991 39.985 39.000 -0.010 0.000 1.237 207 F HN -0.216 nan 8.300 nan 0.000 0.468 208 P HA 0.325 nan 4.420 nan 0.000 0.272 208 P C -1.067 176.290 177.300 0.096 0.000 1.230 208 P CA -0.338 62.825 63.100 0.105 0.000 0.788 208 P CB 0.651 32.404 31.700 0.090 0.000 0.949 209 A N 1.497 124.353 122.820 0.060 0.000 2.282 209 A HA 0.582 4.899 4.320 -0.005 0.000 0.319 209 A C -0.037 177.566 177.584 0.032 0.000 1.121 209 A CA -0.538 51.526 52.037 0.045 0.000 0.836 209 A CB 0.621 19.641 19.000 0.033 0.000 1.146 209 A HN 0.347 nan 8.150 nan 0.000 0.494 210 V N 0.000 119.929 119.914 0.026 0.000 2.409 210 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 210 V CA 0.000 62.303 62.300 0.005 0.000 1.235 210 V CB 0.000 31.849 31.823 0.043 0.000 1.184 210 V HN 0.000 nan 8.190 nan 0.000 0.556