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 1cx9_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERYENLFAQL NDRREGAFVP FVTLGDPGIE QSLKIIDTLI DAGADALELG DATA SEQUENCE VPFSDPLADG PTIQNANLRA FAAGVTPAQC FEMLALIREK HPTIPIGLLM DATA SEQUENCE YANLVFNNGI DAFYARCEQV GVDSVLVADV PVEESAPFRQ AALRHNIAPI DATA SEQUENCE FICPPNADDD LLRQVASYGR GYTYLLSRSG VTGAENRGXX PLHHLIEKLK DATA SEQUENCE EYHAAPALQG FGISSPEQVS AAVRAGAAGA ISGSAIVKII EKNLASPKQM DATA SEQUENCE LAELRSFVSA MKAASR 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.648 176.600 0.080 0.000 1.382 2 E CA 0.000 56.462 56.400 0.104 0.000 0.976 2 E CB 0.000 29.756 29.700 0.093 0.000 0.812 3 R N -0.097 120.423 120.500 0.034 0.000 2.081 3 R HA 0.006 4.345 4.340 -0.001 0.000 0.235 3 R C 1.190 177.415 176.300 -0.126 0.000 1.131 3 R CA 2.072 58.121 56.100 -0.084 0.000 0.960 3 R CB -0.274 29.911 30.300 -0.192 0.000 0.856 3 R HN 0.247 nan 8.270 nan 0.000 0.436 4 Y N -0.005 120.314 120.300 0.031 0.000 2.263 4 Y HA -0.078 4.471 4.550 -0.001 0.000 0.292 4 Y C 2.258 178.218 175.900 0.101 0.000 1.130 4 Y CA 1.394 59.501 58.100 0.010 0.000 1.179 4 Y CB -0.225 38.349 38.460 0.191 0.000 0.998 4 Y HN 0.182 nan 8.280 nan 0.000 0.532 5 E N 0.503 120.887 120.200 0.307 0.000 2.049 5 E HA -0.280 4.069 4.350 -0.001 0.000 0.198 5 E C 1.581 178.289 176.600 0.181 0.000 1.007 5 E CA 1.882 58.435 56.400 0.254 0.000 0.809 5 E CB -0.243 29.562 29.700 0.176 0.000 0.749 5 E HN 0.639 nan 8.360 nan 0.000 0.450 6 N N 0.086 118.843 118.700 0.096 0.000 2.142 6 N HA -0.152 4.588 4.740 -0.001 0.000 0.186 6 N C 1.931 177.451 175.510 0.015 0.000 1.023 6 N CA 0.673 53.753 53.050 0.049 0.000 0.852 6 N CB -0.104 38.392 38.487 0.015 0.000 0.998 6 N HN 0.070 nan 8.380 nan 0.000 0.424 7 L N 0.365 121.549 121.223 -0.066 0.000 2.012 7 L HA -0.099 4.241 4.340 -0.001 0.000 0.210 7 L C 1.535 178.348 176.870 -0.094 0.000 1.073 7 L CA 1.697 56.441 54.840 -0.160 0.000 0.748 7 L CB -0.561 41.284 42.059 -0.358 0.000 0.891 7 L HN 0.032 nan 8.230 nan 0.000 0.431 8 F N -0.000 119.997 119.950 0.080 0.000 2.186 8 F HA -0.044 4.482 4.527 -0.001 0.000 0.299 8 F C 2.518 178.350 175.800 0.053 0.000 1.090 8 F CA 0.956 59.000 58.000 0.073 0.000 1.307 8 F CB -1.374 37.685 39.000 0.099 0.000 1.019 8 F HN 0.213 nan 8.300 nan 0.000 0.489 9 A N -0.773 122.185 122.820 0.230 0.000 1.898 9 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 9 A C 2.198 179.842 177.584 0.099 0.000 1.181 9 A CA 1.463 53.584 52.037 0.141 0.000 0.620 9 A CB -0.756 18.311 19.000 0.110 0.000 0.819 9 A HN 0.404 nan 8.150 nan 0.000 0.442 10 Q N -1.267 118.579 119.800 0.077 0.000 2.079 10 Q HA -0.099 4.240 4.340 -0.001 0.000 0.200 10 Q C 1.888 177.919 176.000 0.052 0.000 0.974 10 Q CA 1.040 56.872 55.803 0.047 0.000 0.840 10 Q CB -0.133 28.617 28.738 0.019 0.000 0.898 10 Q HN 0.487 nan 8.270 nan 0.000 0.430 11 L N 0.990 122.257 121.223 0.073 0.000 2.141 11 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 11 L C 1.914 178.838 176.870 0.089 0.000 1.094 11 L CA 1.655 56.544 54.840 0.082 0.000 0.763 11 L CB -0.796 41.337 42.059 0.123 0.000 0.908 11 L HN 0.248 nan 8.230 nan 0.000 0.437 12 N N -0.492 118.271 118.700 0.105 0.000 2.142 12 N HA -0.179 4.561 4.740 -0.001 0.000 0.186 12 N C 1.364 176.906 175.510 0.053 0.000 1.023 12 N CA 1.312 54.409 53.050 0.079 0.000 0.852 12 N CB -0.025 38.510 38.487 0.081 0.000 0.998 12 N HN 0.227 nan 8.380 nan 0.000 0.424 13 D N -0.425 120.006 120.400 0.051 0.000 2.309 13 D HA -0.089 4.551 4.640 -0.001 0.000 0.212 13 D C 1.279 177.597 176.300 0.030 0.000 0.968 13 D CA 0.733 54.755 54.000 0.037 0.000 0.882 13 D CB -0.040 40.781 40.800 0.034 0.000 0.918 13 D HN 0.302 nan 8.370 nan 0.000 0.503 14 R N -0.240 120.281 120.500 0.034 0.000 2.432 14 R HA 0.231 4.570 4.340 -0.001 0.000 0.260 14 R C -0.101 176.215 176.300 0.028 0.000 0.935 14 R CA -0.320 55.796 56.100 0.027 0.000 1.080 14 R CB 0.301 30.616 30.300 0.026 0.000 1.155 14 R HN -0.159 nan 8.270 nan 0.000 0.531 15 R N 1.251 121.771 120.500 0.032 0.000 3.092 15 R HA -0.225 4.115 4.340 -0.001 0.000 0.245 15 R C -1.138 175.181 176.300 0.032 0.000 0.881 15 R CA 0.874 56.992 56.100 0.030 0.000 0.614 15 R CB -1.028 29.284 30.300 0.021 0.000 1.128 15 R HN 0.324 nan 8.270 nan 0.000 0.483 16 E N -1.344 118.883 120.200 0.045 0.000 2.336 16 E HA 0.620 4.970 4.350 -0.001 0.000 0.267 16 E C -0.072 176.569 176.600 0.069 0.000 0.906 16 E CA -0.549 55.879 56.400 0.047 0.000 0.781 16 E CB 1.726 31.452 29.700 0.043 0.000 1.261 16 E HN 0.331 nan 8.360 nan 0.000 0.436 17 G N 0.004 108.843 108.800 0.065 0.000 2.441 17 G HA2 0.598 4.558 3.960 -0.001 0.000 0.334 17 G HA3 0.598 4.558 3.960 -0.001 0.000 0.334 17 G C -1.117 173.847 174.900 0.106 0.000 1.161 17 G CA -0.452 44.700 45.100 0.088 0.000 0.935 17 G HN 0.475 nan 8.290 nan 0.000 0.488 18 A N 0.498 123.403 122.820 0.142 0.000 2.301 18 A HA 0.631 4.951 4.320 -0.001 0.000 0.298 18 A C -1.213 176.448 177.584 0.129 0.000 1.185 18 A CA -0.512 51.590 52.037 0.107 0.000 0.830 18 A CB 0.639 19.700 19.000 0.102 0.000 1.112 18 A HN 0.778 nan 8.150 nan 0.000 0.508 19 F N 3.854 123.776 119.950 -0.046 0.000 2.402 19 F HA 0.559 5.085 4.527 -0.001 0.000 0.355 19 F C -0.823 174.941 175.800 -0.060 0.000 1.123 19 F CA -1.150 56.814 58.000 -0.059 0.000 1.021 19 F CB 1.529 40.481 39.000 -0.080 0.000 1.160 19 F HN 0.232 nan 8.300 nan 0.000 0.451 20 V N 9.031 128.512 119.914 -0.721 0.000 2.326 20 V HA 0.390 4.509 4.120 -0.001 0.000 0.281 20 V C -2.168 173.507 176.094 -0.698 0.000 1.015 20 V CA -1.555 60.373 62.300 -0.620 0.000 0.823 20 V CB 1.137 32.773 31.823 -0.312 0.000 1.009 20 V HN 0.608 nan 8.190 nan 0.000 0.436 21 P HA 0.379 nan 4.420 nan 0.000 0.279 21 P C -1.092 176.203 177.300 -0.009 0.000 1.252 21 P CA -0.433 62.482 63.100 -0.308 0.000 0.811 21 P CB 1.557 33.132 31.700 -0.209 0.000 1.035 22 F N 2.553 122.496 119.950 -0.012 0.000 2.532 22 F HA 0.575 5.102 4.527 -0.001 0.000 0.321 22 F C -1.035 174.796 175.800 0.051 0.000 1.089 22 F CA -0.509 57.513 58.000 0.036 0.000 0.926 22 F CB 1.606 40.662 39.000 0.093 0.000 1.168 22 F HN 0.287 nan 8.300 nan 0.000 0.459 23 V N 0.768 120.127 119.914 -0.925 0.000 3.216 23 V HA 0.605 4.724 4.120 -0.001 0.000 0.302 23 V C -0.852 174.706 176.094 -0.893 0.000 1.286 23 V CA -0.862 61.054 62.300 -0.639 0.000 1.048 23 V CB 1.278 32.946 31.823 -0.259 0.000 1.081 23 V HN 0.774 nan 8.190 nan 0.000 0.442 24 T N 3.336 117.654 114.554 -0.392 0.000 2.767 24 T HA 0.588 4.937 4.350 -0.001 0.000 0.288 24 T C 0.013 174.641 174.700 -0.120 0.000 0.963 24 T CA -0.219 61.765 62.100 -0.193 0.000 1.019 24 T CB 0.714 69.596 68.868 0.023 0.000 0.923 24 T HN 0.626 nan 8.240 nan 0.000 0.468 25 L N 3.057 124.219 121.223 -0.101 0.000 2.513 25 L HA 0.310 4.649 4.340 -0.001 0.000 0.272 25 L C 1.528 178.386 176.870 -0.021 0.000 1.187 25 L CA 0.502 55.301 54.840 -0.069 0.000 0.895 25 L CB 0.048 42.062 42.059 -0.075 0.000 1.147 25 L HN 1.059 nan 8.230 nan 0.000 0.483 26 G N 1.914 110.702 108.800 -0.019 0.000 2.141 26 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.242 26 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.242 26 G C -0.161 174.749 174.900 0.016 0.000 0.982 26 G CA 0.070 45.172 45.100 0.002 0.000 0.662 26 G HN 0.688 nan 8.290 nan 0.000 0.527 27 D N 0.299 120.704 120.400 0.008 0.000 2.280 27 D HA 0.545 5.185 4.640 -0.001 0.000 0.236 27 D C -0.522 175.784 176.300 0.009 0.000 1.082 27 D CA -2.078 51.933 54.000 0.019 0.000 0.834 27 D CB 1.721 42.535 40.800 0.023 0.000 1.100 27 D HN 0.085 nan 8.370 nan 0.000 0.486 28 P HA 0.218 nan 4.420 nan 0.000 0.251 28 P C 0.211 177.523 177.300 0.020 0.000 1.223 28 P CA 0.038 63.150 63.100 0.021 0.000 0.796 28 P CB 0.809 32.520 31.700 0.018 0.000 1.068 29 G N -0.839 107.969 108.800 0.014 0.000 2.677 29 G HA2 0.395 4.354 3.960 -0.001 0.000 0.291 29 G HA3 0.395 4.354 3.960 -0.001 0.000 0.291 29 G C 0.404 175.307 174.900 0.005 0.000 1.435 29 G CA -0.606 44.501 45.100 0.011 0.000 0.826 29 G HN -0.152 nan 8.290 nan 0.000 0.491 30 I N -0.189 120.383 120.570 0.003 0.000 2.099 30 I HA -0.172 3.997 4.170 -0.001 0.000 0.239 30 I C 2.708 178.825 176.117 0.000 0.000 1.066 30 I CA 1.461 62.761 61.300 -0.001 0.000 1.324 30 I CB -0.006 37.993 38.000 -0.002 0.000 1.037 30 I HN 0.549 nan 8.210 nan 0.000 0.401 31 E N 0.411 120.612 120.200 0.002 0.000 2.085 31 E HA -0.254 4.096 4.350 -0.001 0.000 0.194 31 E C 2.145 178.749 176.600 0.005 0.000 0.994 31 E CA 1.294 57.697 56.400 0.004 0.000 0.801 31 E CB -0.144 29.559 29.700 0.005 0.000 0.743 31 E HN 0.283 nan 8.360 nan 0.000 0.453 32 Q N -0.498 119.306 119.800 0.005 0.000 2.172 32 Q HA -0.043 4.296 4.340 -0.001 0.000 0.200 32 Q C 2.233 178.235 176.000 0.003 0.000 0.964 32 Q CA 1.138 56.945 55.803 0.006 0.000 0.855 32 Q CB -0.197 28.546 28.738 0.008 0.000 0.918 32 Q HN 0.233 nan 8.270 nan 0.000 0.444 33 S N -0.050 115.649 115.700 -0.002 0.000 2.368 33 S HA -0.047 4.422 4.470 -0.001 0.000 0.224 33 S C 2.038 176.630 174.600 -0.013 0.000 1.029 33 S CA 0.619 58.812 58.200 -0.012 0.000 0.988 33 S CB -0.080 63.109 63.200 -0.018 0.000 0.838 33 S HN 0.360 nan 8.310 nan 0.000 0.462 34 L N 0.758 121.979 121.223 -0.004 0.000 2.046 34 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 34 L C 2.751 179.630 176.870 0.014 0.000 1.077 34 L CA 1.476 56.319 54.840 0.005 0.000 0.747 34 L CB -0.406 41.660 42.059 0.011 0.000 0.896 34 L HN 0.297 nan 8.230 nan 0.000 0.432 35 K N 0.241 120.649 120.400 0.013 0.000 2.057 35 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 35 K C 2.053 178.662 176.600 0.014 0.000 1.049 35 K CA 1.295 57.593 56.287 0.018 0.000 0.931 35 K CB -0.073 32.436 32.500 0.015 0.000 0.714 35 K HN 0.194 nan 8.250 nan 0.000 0.440 36 I N 0.677 121.250 120.570 0.006 0.000 2.142 36 I HA -0.309 3.860 4.170 -0.001 0.000 0.240 36 I C 2.065 178.177 176.117 -0.009 0.000 1.078 36 I CA 1.305 62.608 61.300 0.004 0.000 1.343 36 I CB -0.193 37.806 38.000 -0.002 0.000 1.046 36 I HN 0.147 nan 8.210 nan 0.000 0.405 37 I N 0.566 121.120 120.570 -0.026 0.000 2.264 37 I HA -0.318 3.851 4.170 -0.001 0.000 0.248 37 I C 1.898 177.971 176.117 -0.074 0.000 1.111 37 I CA 1.350 62.615 61.300 -0.058 0.000 1.382 37 I CB -0.426 37.535 38.000 -0.064 0.000 1.060 37 I HN 0.242 nan 8.210 nan 0.000 0.418 38 D N 0.017 120.407 120.400 -0.018 0.000 2.183 38 D HA -0.109 4.530 4.640 -0.001 0.000 0.203 38 D C 2.256 178.557 176.300 0.002 0.000 0.969 38 D CA 1.264 55.273 54.000 0.016 0.000 0.842 38 D CB -0.215 40.643 40.800 0.097 0.000 0.957 38 D HN 0.245 nan 8.370 nan 0.000 0.484 39 T N 0.907 115.466 114.554 0.008 0.000 2.777 39 T HA -0.077 4.273 4.350 -0.001 0.000 0.266 39 T C 1.909 176.616 174.700 0.012 0.000 1.040 39 T CA 0.346 62.457 62.100 0.018 0.000 1.141 39 T CB -0.113 68.772 68.868 0.028 0.000 0.868 39 T HN -0.001 nan 8.240 nan 0.000 0.444 40 L N 0.784 122.005 121.223 -0.004 0.000 2.012 40 L HA 0.005 4.345 4.340 -0.001 0.000 0.210 40 L C 2.266 179.113 176.870 -0.039 0.000 1.073 40 L CA 1.505 56.342 54.840 -0.005 0.000 0.748 40 L CB -0.720 41.318 42.059 -0.034 0.000 0.891 40 L HN 0.307 nan 8.230 nan 0.000 0.431 41 I N -0.988 119.521 120.570 -0.102 0.000 2.202 41 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 41 I C 2.134 178.217 176.117 -0.057 0.000 1.091 41 I CA 1.443 62.658 61.300 -0.142 0.000 1.368 41 I CB -0.330 37.464 38.000 -0.342 0.000 1.058 41 I HN 0.258 nan 8.210 nan 0.000 0.410 42 D N 1.031 121.419 120.400 -0.020 0.000 2.178 42 D HA -0.136 4.503 4.640 -0.001 0.000 0.201 42 D C 2.007 178.315 176.300 0.015 0.000 0.980 42 D CA 1.245 55.254 54.000 0.014 0.000 0.842 42 D CB 0.121 40.939 40.800 0.031 0.000 0.948 42 D HN 0.299 nan 8.370 nan 0.000 0.472 43 A N -1.270 121.561 122.820 0.018 0.000 2.208 43 A HA 0.452 4.772 4.320 -0.001 0.000 0.209 43 A C 1.752 179.352 177.584 0.027 0.000 1.161 43 A CA 1.081 53.134 52.037 0.026 0.000 0.782 43 A CB -0.114 18.910 19.000 0.041 0.000 0.816 43 A HN 0.406 nan 8.150 nan 0.000 0.477 44 G N -2.503 106.311 108.800 0.023 0.000 2.227 44 G HA2 0.226 4.186 3.960 -0.001 0.000 0.168 44 G HA3 0.226 4.186 3.960 -0.001 0.000 0.168 44 G C 0.357 175.288 174.900 0.051 0.000 1.006 44 G CA -0.056 45.063 45.100 0.032 0.000 0.684 44 G HN 1.387 nan 8.290 nan 0.000 0.489 45 A N 0.588 123.426 122.820 0.030 0.000 2.540 45 A HA 0.480 4.799 4.320 -0.001 0.000 0.239 45 A C 1.193 178.728 177.584 -0.082 0.000 1.061 45 A CA 1.057 53.071 52.037 -0.038 0.000 0.758 45 A CB 0.274 19.196 19.000 -0.130 0.000 0.991 45 A HN 0.200 nan 8.150 nan 0.000 0.502 46 D N 0.800 121.140 120.400 -0.100 0.000 2.213 46 D HA 0.283 4.923 4.640 -0.001 0.000 0.205 46 D C 0.816 177.009 176.300 -0.179 0.000 0.961 46 D CA 1.771 55.700 54.000 -0.119 0.000 0.853 46 D CB 0.252 40.991 40.800 -0.103 0.000 0.967 46 D HN 0.736 nan 8.370 nan 0.000 0.496 47 A N -0.298 122.402 122.820 -0.200 0.000 2.588 47 A HA 0.601 4.920 4.320 -0.001 0.000 0.290 47 A C -1.890 175.590 177.584 -0.174 0.000 1.136 47 A CA -0.475 51.443 52.037 -0.198 0.000 0.681 47 A CB 1.336 20.224 19.000 -0.186 0.000 1.282 47 A HN 0.005 nan 8.150 nan 0.000 0.421 48 L N 0.145 121.299 121.223 -0.116 0.000 2.370 48 L HA 0.756 5.095 4.340 -0.001 0.000 0.266 48 L C -0.758 176.123 176.870 0.019 0.000 1.002 48 L CA -0.227 54.563 54.840 -0.083 0.000 0.818 48 L CB 1.937 43.935 42.059 -0.100 0.000 1.325 48 L HN 0.789 nan 8.230 nan 0.000 0.418 49 E N 2.298 122.528 120.200 0.050 0.000 2.235 49 E HA 0.602 4.951 4.350 -0.001 0.000 0.252 49 E C -1.662 174.978 176.600 0.067 0.000 0.886 49 E CA -0.346 56.174 56.400 0.200 0.000 0.767 49 E CB 0.773 30.702 29.700 0.382 0.000 1.205 49 E HN 0.205 nan 8.360 nan 0.000 0.421 50 L N 2.729 123.963 121.223 0.019 0.000 2.322 50 L HA 0.714 5.054 4.340 -0.001 0.000 0.281 50 L C 0.686 177.529 176.870 -0.046 0.000 1.014 50 L CA -0.726 54.024 54.840 -0.151 0.000 0.815 50 L CB 1.441 43.433 42.059 -0.112 0.000 1.247 50 L HN 0.587 nan 8.230 nan 0.000 0.421 51 G N 1.757 110.458 108.800 -0.165 0.000 2.379 51 G HA2 0.549 4.508 3.960 -0.001 0.000 0.327 51 G HA3 0.549 4.508 3.960 -0.001 0.000 0.327 51 G C -0.637 174.301 174.900 0.063 0.000 1.145 51 G CA -0.438 44.735 45.100 0.120 0.000 0.905 51 G HN 0.476 nan 8.290 nan 0.000 0.466 52 V N 1.600 121.575 119.914 0.102 0.000 2.439 52 V HA 0.617 4.736 4.120 -0.001 0.000 0.282 52 V C -2.352 173.874 176.094 0.218 0.000 1.039 52 V CA -2.425 59.929 62.300 0.090 0.000 0.913 52 V CB 1.476 33.313 31.823 0.024 0.000 0.983 52 V HN 0.505 nan 8.190 nan 0.000 0.460 53 P HA 0.109 nan 4.420 nan 0.000 0.258 53 P C -1.168 176.479 177.300 0.577 0.000 1.172 53 P CA 0.674 64.013 63.100 0.397 0.000 0.762 53 P CB -0.147 31.787 31.700 0.390 0.000 0.764 54 F N 2.391 122.523 119.950 0.303 0.000 2.561 54 F HA 0.351 4.877 4.527 -0.001 0.000 0.321 54 F C 1.332 177.107 175.800 -0.042 0.000 1.065 54 F CA -0.977 57.142 58.000 0.198 0.000 0.934 54 F CB 1.672 40.728 39.000 0.093 0.000 1.215 54 F HN 0.248 nan 8.300 nan 0.000 0.471 55 S N 0.262 115.444 115.700 -0.863 0.000 2.496 55 S HA 0.087 4.556 4.470 -0.001 0.000 0.224 55 S C -0.186 173.900 174.600 -0.857 0.000 0.996 55 S CA 0.787 58.470 58.200 -0.861 0.000 0.927 55 S CB -0.374 62.504 63.200 -0.536 0.000 0.774 55 S HN 0.618 nan 8.310 nan 0.000 0.524 56 D N 2.093 121.785 120.400 -1.180 0.000 2.772 56 D HA 0.259 4.898 4.640 -0.001 0.000 0.326 56 D C -2.912 173.136 176.300 -0.420 0.000 1.207 56 D CA -0.998 52.634 54.000 -0.614 0.000 0.777 56 D CB 1.267 41.795 40.800 -0.453 0.000 1.169 56 D HN 0.236 nan 8.370 nan 0.000 0.506 57 P HA 0.034 nan 4.420 nan 0.000 0.256 57 P C 0.753 177.927 177.300 -0.210 0.000 1.688 57 P CA -0.371 62.419 63.100 -0.516 0.000 1.162 57 P CB 0.209 31.863 31.700 -0.077 0.000 1.870 58 L N -0.139 120.967 121.223 -0.195 0.000 2.633 58 L HA 0.213 4.553 4.340 -0.001 0.000 0.235 58 L C 1.507 178.437 176.870 0.100 0.000 1.163 58 L CA 1.187 56.025 54.840 -0.003 0.000 0.859 58 L CB -1.287 40.781 42.059 0.016 0.000 0.973 58 L HN 0.165 nan 8.230 nan 0.000 0.451 59 A N -1.834 121.116 122.820 0.216 0.000 2.564 59 A HA 0.318 4.637 4.320 -0.001 0.000 0.279 59 A C 0.086 177.728 177.584 0.097 0.000 1.232 59 A CA -0.386 51.756 52.037 0.175 0.000 0.950 59 A CB -0.162 18.962 19.000 0.207 0.000 1.138 59 A HN 0.357 nan 8.150 nan 0.000 0.526 60 D N 0.095 120.536 120.400 0.068 0.000 2.362 60 D HA 0.462 5.101 4.640 -0.001 0.000 0.247 60 D C 0.305 176.572 176.300 -0.054 0.000 1.050 60 D CA 0.003 53.996 54.000 -0.011 0.000 0.839 60 D CB 2.088 42.920 40.800 0.052 0.000 1.283 60 D HN 0.225 nan 8.370 nan 0.000 0.477 61 G N 1.350 110.089 108.800 -0.102 0.000 2.588 61 G HA2 0.218 4.178 3.960 -0.001 0.000 0.281 61 G HA3 0.218 4.178 3.960 -0.001 0.000 0.281 61 G C -1.684 173.183 174.900 -0.055 0.000 1.236 61 G CA -0.857 44.190 45.100 -0.088 0.000 0.969 61 G HN 0.205 nan 8.290 nan 0.000 0.504 62 P HA -0.115 nan 4.420 nan 0.000 0.216 62 P C 2.041 179.329 177.300 -0.021 0.000 1.150 62 P CA 1.861 64.940 63.100 -0.035 0.000 0.843 62 P CB 0.092 31.772 31.700 -0.034 0.000 0.787 63 T N -0.687 113.856 114.554 -0.018 0.000 2.708 63 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 63 T C 1.704 176.426 174.700 0.035 0.000 1.037 63 T CA 1.226 63.329 62.100 0.005 0.000 1.146 63 T CB -0.812 68.060 68.868 0.006 0.000 0.865 63 T HN 0.117 nan 8.240 nan 0.000 0.435 64 I N 0.528 121.126 120.570 0.046 0.000 2.617 64 I HA -0.063 4.106 4.170 -0.001 0.000 0.256 64 I C 2.729 178.891 176.117 0.075 0.000 1.167 64 I CA 0.747 62.112 61.300 0.109 0.000 1.469 64 I CB -0.368 37.712 38.000 0.133 0.000 1.098 64 I HN 0.256 nan 8.210 nan 0.000 0.436 65 Q N 0.926 120.738 119.800 0.019 0.000 2.061 65 Q HA -0.206 4.133 4.340 -0.001 0.000 0.204 65 Q C 1.875 177.860 176.000 -0.026 0.000 0.984 65 Q CA 1.559 57.349 55.803 -0.021 0.000 0.846 65 Q CB 0.033 28.744 28.738 -0.046 0.000 0.902 65 Q HN 0.469 nan 8.270 nan 0.000 0.421 66 N N -0.239 118.456 118.700 -0.008 0.000 2.396 66 N HA -0.072 4.668 4.740 -0.001 0.000 0.180 66 N C 1.308 176.831 175.510 0.022 0.000 1.028 66 N CA 1.008 54.055 53.050 -0.004 0.000 0.893 66 N CB -0.122 38.365 38.487 -0.001 0.000 0.967 66 N HN 0.235 nan 8.380 nan 0.000 0.440 67 A N 0.956 123.807 122.820 0.050 0.000 1.930 67 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 67 A C 2.065 179.700 177.584 0.085 0.000 1.175 67 A CA 1.307 53.389 52.037 0.075 0.000 0.627 67 A CB -0.569 18.502 19.000 0.117 0.000 0.815 67 A HN 0.292 nan 8.150 nan 0.000 0.443 68 N N -0.284 118.462 118.700 0.076 0.000 2.142 68 N HA -0.055 4.684 4.740 -0.001 0.000 0.186 68 N C 1.676 177.206 175.510 0.033 0.000 1.023 68 N CA 1.169 54.264 53.050 0.076 0.000 0.852 68 N CB -0.267 38.217 38.487 -0.005 0.000 0.998 68 N HN 0.500 nan 8.380 nan 0.000 0.424 69 L N 0.646 121.844 121.223 -0.042 0.000 2.046 69 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 69 L C 2.325 179.233 176.870 0.065 0.000 1.077 69 L CA 1.335 56.150 54.840 -0.042 0.000 0.747 69 L CB -0.020 42.003 42.059 -0.059 0.000 0.896 69 L HN 0.097 nan 8.230 nan 0.000 0.432 70 R N -0.578 119.960 120.500 0.063 0.000 2.075 70 R HA -0.088 4.251 4.340 -0.001 0.000 0.232 70 R C 2.329 178.690 176.300 0.101 0.000 1.126 70 R CA 1.349 57.491 56.100 0.069 0.000 0.963 70 R CB -0.380 29.949 30.300 0.048 0.000 0.858 70 R HN 0.539 nan 8.270 nan 0.000 0.435 71 A N -0.151 122.748 122.820 0.132 0.000 1.902 71 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 71 A C 1.896 179.592 177.584 0.186 0.000 1.181 71 A CA 1.173 53.296 52.037 0.143 0.000 0.623 71 A CB -0.617 18.481 19.000 0.164 0.000 0.818 71 A HN 0.290 nan 8.150 nan 0.000 0.443 72 F N 0.219 120.177 119.950 0.013 0.000 2.113 72 F HA -0.056 4.471 4.527 -0.001 0.000 0.297 72 F C 2.766 178.568 175.800 0.004 0.000 1.103 72 F CA 0.885 58.889 58.000 0.008 0.000 1.248 72 F CB -0.618 38.379 39.000 -0.004 0.000 0.999 72 F HN 0.248 nan 8.300 nan 0.000 0.475 73 A N -0.482 122.461 122.820 0.206 0.000 2.076 73 A HA -0.051 4.269 4.320 -0.001 0.000 0.220 73 A C 2.195 179.815 177.584 0.059 0.000 1.160 73 A CA 1.636 53.736 52.037 0.106 0.000 0.653 73 A CB -1.141 17.906 19.000 0.078 0.000 0.801 73 A HN 0.306 nan 8.150 nan 0.000 0.455 74 A N -2.132 120.721 122.820 0.053 0.000 2.238 74 A HA 0.436 4.755 4.320 -0.001 0.000 0.210 74 A C 1.715 179.297 177.584 -0.003 0.000 1.179 74 A CA 1.109 53.160 52.037 0.023 0.000 0.827 74 A CB -0.645 18.371 19.000 0.026 0.000 0.856 74 A HN 1.856 nan 8.150 nan 0.000 0.488 75 G N -0.989 107.794 108.800 -0.027 0.000 2.137 75 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.237 75 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.237 75 G C 0.090 174.933 174.900 -0.095 0.000 1.002 75 G CA 0.068 45.124 45.100 -0.073 0.000 0.702 75 G HN 0.755 nan 8.290 nan 0.000 0.515 76 V N 1.843 121.701 119.914 -0.092 0.000 2.555 76 V HA 0.597 4.717 4.120 -0.001 0.000 0.286 76 V C 1.103 177.116 176.094 -0.135 0.000 1.044 76 V CA 0.697 62.952 62.300 -0.075 0.000 1.026 76 V CB 1.041 32.853 31.823 -0.019 0.000 0.981 76 V HN 0.798 nan 8.190 nan 0.000 0.480 77 T N 2.708 117.215 114.554 -0.079 0.000 2.940 77 T HA 0.497 4.847 4.350 -0.001 0.000 0.288 77 T C -2.159 172.548 174.700 0.013 0.000 1.045 77 T CA -2.155 59.908 62.100 -0.061 0.000 1.018 77 T CB 2.119 70.962 68.868 -0.041 0.000 1.151 77 T HN 0.314 nan 8.240 nan 0.000 0.529 78 P HA 0.031 nan 4.420 nan 0.000 0.218 78 P C 1.586 178.995 177.300 0.182 0.000 1.149 78 P CA 1.254 64.431 63.100 0.128 0.000 0.817 78 P CB -0.235 31.593 31.700 0.213 0.000 0.785 79 A N -0.482 122.430 122.820 0.154 0.000 1.902 79 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 79 A C 2.323 179.980 177.584 0.120 0.000 1.181 79 A CA 1.618 53.748 52.037 0.156 0.000 0.623 79 A CB -1.356 17.694 19.000 0.082 0.000 0.818 79 A HN 0.144 nan 8.150 nan 0.000 0.443 80 Q N -1.187 118.650 119.800 0.062 0.000 2.167 80 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 80 Q C 2.140 178.153 176.000 0.021 0.000 0.970 80 Q CA 1.676 57.498 55.803 0.032 0.000 0.855 80 Q CB -0.380 28.361 28.738 0.005 0.000 0.911 80 Q HN 0.759 nan 8.270 nan 0.000 0.438 81 C N -0.708 118.592 119.300 -0.000 0.000 2.462 81 C HA -0.092 4.367 4.460 -0.001 0.000 0.278 81 C C 2.152 177.078 174.990 -0.108 0.000 1.253 81 C CA 0.456 59.423 59.018 -0.085 0.000 1.713 81 C CB -1.038 26.604 27.740 -0.163 0.000 2.049 81 C HN 0.534 nan 8.230 nan 0.000 0.477 82 F N 0.974 120.914 119.950 -0.016 0.000 2.250 82 F HA -0.153 4.374 4.527 -0.001 0.000 0.301 82 F C 2.456 178.234 175.800 -0.036 0.000 1.077 82 F CA 1.620 59.593 58.000 -0.045 0.000 1.348 82 F CB -0.358 38.596 39.000 -0.078 0.000 1.040 82 F HN 0.376 nan 8.300 nan 0.000 0.509 83 E N -0.103 120.179 120.200 0.137 0.000 2.072 83 E HA -0.208 4.141 4.350 -0.001 0.000 0.190 83 E C 2.285 178.910 176.600 0.042 0.000 0.982 83 E CA 0.931 57.375 56.400 0.074 0.000 0.803 83 E CB -0.069 29.661 29.700 0.051 0.000 0.755 83 E HN 0.376 nan 8.360 nan 0.000 0.453 84 M N 0.056 119.669 119.600 0.021 0.000 2.132 84 M HA -0.173 4.306 4.480 -0.001 0.000 0.263 84 M C 1.886 178.187 176.300 0.003 0.000 1.065 84 M CA 0.848 56.148 55.300 0.002 0.000 1.122 84 M CB 0.024 32.611 32.600 -0.022 0.000 1.365 84 M HN 0.167 nan 8.290 nan 0.000 0.411 85 L N -0.034 121.186 121.223 -0.004 0.000 2.083 85 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 85 L C 2.720 179.611 176.870 0.036 0.000 1.083 85 L CA 2.050 56.892 54.840 0.003 0.000 0.752 85 L CB -1.812 40.241 42.059 -0.011 0.000 0.899 85 L HN 0.258 nan 8.230 nan 0.000 0.433 86 A N -0.984 121.867 122.820 0.051 0.000 1.930 86 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 86 A C 2.328 179.927 177.584 0.025 0.000 1.175 86 A CA 1.352 53.414 52.037 0.041 0.000 0.627 86 A CB -0.624 18.400 19.000 0.040 0.000 0.815 86 A HN 0.366 nan 8.150 nan 0.000 0.443 87 L N -0.332 120.904 121.223 0.023 0.000 2.056 87 L HA -0.115 4.225 4.340 -0.001 0.000 0.207 87 L C 2.351 179.236 176.870 0.025 0.000 1.078 87 L CA 1.655 56.504 54.840 0.014 0.000 0.749 87 L CB -0.421 41.646 42.059 0.013 0.000 0.901 87 L HN 0.432 nan 8.230 nan 0.000 0.433 88 I N -0.176 120.423 120.570 0.048 0.000 2.226 88 I HA -0.338 3.832 4.170 -0.001 0.000 0.245 88 I C 2.701 178.889 176.117 0.117 0.000 1.100 88 I CA 1.292 62.656 61.300 0.108 0.000 1.374 88 I CB -0.326 37.715 38.000 0.068 0.000 1.057 88 I HN 0.265 nan 8.210 nan 0.000 0.413 89 R N 1.010 121.545 120.500 0.059 0.000 2.115 89 R HA -0.151 4.189 4.340 -0.001 0.000 0.230 89 R C 2.075 178.382 176.300 0.012 0.000 1.111 89 R CA 1.227 57.352 56.100 0.042 0.000 0.976 89 R CB -0.056 30.261 30.300 0.029 0.000 0.870 89 R HN 0.318 nan 8.270 nan 0.000 0.445 90 E N -0.340 119.858 120.200 -0.004 0.000 2.208 90 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 90 E C 1.479 178.031 176.600 -0.080 0.000 0.988 90 E CA 0.890 57.271 56.400 -0.030 0.000 0.828 90 E CB 0.257 29.943 29.700 -0.024 0.000 0.763 90 E HN 0.215 nan 8.360 nan 0.000 0.478 91 K N -0.631 119.693 120.400 -0.127 0.000 2.166 91 K HA 0.027 4.346 4.320 -0.001 0.000 0.201 91 K C 0.052 176.313 176.600 -0.566 0.000 1.052 91 K CA 0.522 56.602 56.287 -0.345 0.000 0.969 91 K CB 0.471 32.725 32.500 -0.410 0.000 0.761 91 K HN 0.096 nan 8.250 nan 0.000 0.459 92 H N 0.350 119.405 119.070 -0.025 0.000 2.887 92 H HA 0.135 4.690 4.556 -0.001 0.000 0.300 92 H C -2.075 173.232 175.328 -0.036 0.000 1.038 92 H CA -1.788 54.241 56.048 -0.032 0.000 1.352 92 H CB 1.754 31.493 29.762 -0.039 0.000 1.473 92 H HN 0.083 nan 8.280 nan 0.000 0.503 93 P HA -0.107 nan 4.420 nan 0.000 0.220 93 P C 1.290 178.588 177.300 -0.003 0.000 1.152 93 P CA 1.153 64.258 63.100 0.008 0.000 0.812 93 P CB 0.395 32.090 31.700 -0.007 0.000 0.792 94 T N -3.790 110.760 114.554 -0.007 0.000 3.015 94 T HA 0.168 4.517 4.350 -0.001 0.000 0.250 94 T C 1.035 175.683 174.700 -0.087 0.000 1.057 94 T CA -0.336 61.739 62.100 -0.042 0.000 1.066 94 T CB -0.717 68.129 68.868 -0.036 0.000 0.959 94 T HN -0.019 nan 8.240 nan 0.000 0.488 95 I N 3.986 124.510 120.570 -0.076 0.000 2.662 95 I HA 0.223 4.393 4.170 -0.001 0.000 0.285 95 I C -2.499 173.497 176.117 -0.202 0.000 1.161 95 I CA -2.471 58.745 61.300 -0.140 0.000 1.415 95 I CB 0.909 38.831 38.000 -0.129 0.000 1.385 95 I HN 0.024 nan 8.210 nan 0.000 0.552 96 P HA 0.173 nan 4.420 nan 0.000 0.268 96 P C -0.964 176.156 177.300 -0.299 0.000 1.204 96 P CA 0.323 63.094 63.100 -0.548 0.000 0.768 96 P CB 0.411 31.436 31.700 -1.125 0.000 0.842 97 I N 2.779 123.248 120.570 -0.169 0.000 2.410 97 I HA 0.464 4.634 4.170 -0.001 0.000 0.286 97 I C 0.622 176.828 176.117 0.149 0.000 1.009 97 I CA -0.322 60.975 61.300 -0.005 0.000 1.111 97 I CB 1.976 39.970 38.000 -0.010 0.000 1.262 97 I HN 0.352 nan 8.210 nan 0.000 0.443 98 G N 6.334 115.268 108.800 0.224 0.000 2.452 98 G HA2 0.696 4.655 3.960 -0.001 0.000 0.324 98 G HA3 0.696 4.655 3.960 -0.001 0.000 0.324 98 G C -1.384 173.636 174.900 0.201 0.000 1.214 98 G CA -0.436 44.846 45.100 0.303 0.000 0.947 98 G HN 0.252 nan 8.290 nan 0.000 0.478 99 L N 1.715 123.044 121.223 0.176 0.000 2.317 99 L HA 0.458 4.797 4.340 -0.001 0.000 0.281 99 L C -0.191 176.757 176.870 0.131 0.000 1.024 99 L CA -1.023 53.894 54.840 0.129 0.000 0.810 99 L CB 1.819 43.943 42.059 0.108 0.000 1.240 99 L HN 0.335 nan 8.230 nan 0.000 0.427 100 L N 4.886 126.203 121.223 0.157 0.000 2.265 100 L HA 0.524 4.863 4.340 -0.001 0.000 0.289 100 L C -0.956 175.911 176.870 -0.005 0.000 1.033 100 L CA -0.152 54.747 54.840 0.098 0.000 0.814 100 L CB 1.149 43.376 42.059 0.281 0.000 1.203 100 L HN 0.648 nan 8.230 nan 0.000 0.423 101 M N 4.711 124.207 119.600 -0.173 0.000 2.644 101 M HA 0.478 4.957 4.480 -0.001 0.000 0.304 101 M C -1.365 174.611 176.300 -0.539 0.000 1.215 101 M CA -0.413 54.739 55.300 -0.247 0.000 0.871 101 M CB 2.293 34.765 32.600 -0.213 0.000 1.740 101 M HN 0.345 nan 8.290 nan 0.000 0.464 102 Y N 0.079 120.174 120.300 -0.341 0.000 2.420 102 Y HA 0.597 5.146 4.550 -0.001 0.000 0.334 102 Y C 1.120 176.749 175.900 -0.452 0.000 1.094 102 Y CA -0.073 57.749 58.100 -0.463 0.000 1.126 102 Y CB 1.553 39.504 38.460 -0.847 0.000 1.217 102 Y HN 0.864 nan 8.280 nan 0.000 0.462 103 A N 1.909 124.608 122.820 -0.201 0.000 1.892 103 A HA -0.308 4.012 4.320 -0.001 0.000 0.218 103 A C 1.960 179.541 177.584 -0.005 0.000 1.188 103 A CA 2.535 54.508 52.037 -0.107 0.000 0.631 103 A CB -0.752 18.198 19.000 -0.083 0.000 0.822 103 A HN 0.921 nan 8.150 nan 0.000 0.447 104 N N -0.790 117.879 118.700 -0.053 0.000 2.149 104 N HA -0.120 4.620 4.740 -0.001 0.000 0.188 104 N C 1.381 176.920 175.510 0.048 0.000 1.019 104 N CA 1.174 54.270 53.050 0.077 0.000 0.857 104 N CB -0.282 38.300 38.487 0.158 0.000 0.997 104 N HN 0.271 nan 8.380 nan 0.000 0.426 105 L N -0.105 121.036 121.223 -0.137 0.000 2.201 105 L HA -0.028 4.311 4.340 -0.001 0.000 0.212 105 L C 2.107 178.820 176.870 -0.261 0.000 1.105 105 L CA 1.051 55.825 54.840 -0.111 0.000 0.775 105 L CB -0.685 41.281 42.059 -0.155 0.000 0.913 105 L HN 0.293 nan 8.230 nan 0.000 0.440 106 V N -3.492 116.173 119.914 -0.414 0.000 3.307 106 V HA -0.029 4.091 4.120 -0.001 0.000 0.253 106 V C 1.958 177.978 176.094 -0.124 0.000 1.149 106 V CA 0.561 62.438 62.300 -0.706 0.000 1.112 106 V CB -0.297 30.965 31.823 -0.936 0.000 0.777 106 V HN 0.295 nan 8.190 nan 0.000 0.464 107 F N 1.777 121.680 119.950 -0.079 0.000 2.619 107 F HA 0.198 4.724 4.527 -0.001 0.000 0.293 107 F C 1.872 177.672 175.800 0.000 0.000 1.119 107 F CA 1.066 59.053 58.000 -0.021 0.000 1.445 107 F CB -0.250 38.774 39.000 0.040 0.000 1.119 107 F HN 0.329 nan 8.300 nan 0.000 0.573 108 N N 1.889 120.623 118.700 0.057 0.000 2.053 108 N HA -0.308 4.432 4.740 -0.001 0.000 0.200 108 N C 0.634 176.081 175.510 -0.105 0.000 1.041 108 N CA 2.360 55.425 53.050 0.025 0.000 0.882 108 N CB -0.811 37.728 38.487 0.087 0.000 1.080 108 N HN 0.527 nan 8.380 nan 0.000 0.481 109 N N -0.338 118.323 118.700 -0.065 0.000 2.451 109 N HA 0.267 5.006 4.740 -0.001 0.000 0.264 109 N C -0.142 175.297 175.510 -0.119 0.000 1.167 109 N CA 0.241 53.244 53.050 -0.078 0.000 0.898 109 N CB 0.218 38.696 38.487 -0.015 0.000 1.176 109 N HN 0.454 nan 8.380 nan 0.000 0.507 110 G N 0.910 109.565 108.800 -0.241 0.000 3.039 110 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.686 110 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.686 110 G C 0.379 175.211 174.900 -0.114 0.000 1.066 110 G CA -0.698 44.266 45.100 -0.227 0.000 0.774 110 G HN 0.236 nan 8.290 nan 0.000 0.591 111 I N 0.931 121.428 120.570 -0.121 0.000 2.252 111 I HA -0.107 4.062 4.170 -0.001 0.000 0.245 111 I C 2.459 178.679 176.117 0.171 0.000 1.102 111 I CA 1.844 63.152 61.300 0.013 0.000 1.385 111 I CB -0.160 37.757 38.000 -0.138 0.000 1.064 111 I HN 0.751 nan 8.210 nan 0.000 0.414 112 D N 0.994 121.431 120.400 0.062 0.000 2.097 112 D HA -0.177 4.463 4.640 -0.001 0.000 0.195 112 D C 2.176 178.449 176.300 -0.044 0.000 0.989 112 D CA 1.545 55.581 54.000 0.060 0.000 0.827 112 D CB 0.055 40.889 40.800 0.056 0.000 0.966 112 D HN 0.280 nan 8.370 nan 0.000 0.456 113 A N -0.706 122.092 122.820 -0.037 0.000 2.019 113 A HA -0.106 4.214 4.320 -0.001 0.000 0.219 113 A C 2.089 179.596 177.584 -0.128 0.000 1.164 113 A CA 1.018 53.002 52.037 -0.089 0.000 0.644 113 A CB -1.047 17.912 19.000 -0.069 0.000 0.805 113 A HN 0.462 nan 8.150 nan 0.000 0.449 114 F N -1.125 118.719 119.950 -0.176 0.000 2.206 114 F HA -0.074 4.453 4.527 -0.001 0.000 0.298 114 F C 1.903 177.523 175.800 -0.301 0.000 1.090 114 F CA 1.355 59.215 58.000 -0.233 0.000 1.323 114 F CB -0.140 38.739 39.000 -0.202 0.000 1.028 114 F HN 0.277 nan 8.300 nan 0.000 0.492 115 Y N -0.126 120.100 120.300 -0.123 0.000 2.395 115 Y HA 0.064 4.614 4.550 -0.001 0.000 0.293 115 Y C 2.460 178.085 175.900 -0.459 0.000 1.123 115 Y CA 0.843 58.810 58.100 -0.222 0.000 1.227 115 Y CB -0.878 37.523 38.460 -0.099 0.000 1.012 115 Y HN 0.145 nan 8.280 nan 0.000 0.552 116 A N -0.038 122.459 122.820 -0.538 0.000 1.930 116 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 116 A C 2.154 179.587 177.584 -0.252 0.000 1.175 116 A CA 1.528 53.340 52.037 -0.376 0.000 0.627 116 A CB -0.422 18.427 19.000 -0.253 0.000 0.815 116 A HN 0.279 nan 8.150 nan 0.000 0.443 117 R N -0.324 119.920 120.500 -0.427 0.000 2.092 117 R HA -0.093 4.247 4.340 -0.001 0.000 0.231 117 R C 2.018 178.036 176.300 -0.471 0.000 1.119 117 R CA 1.948 57.688 56.100 -0.601 0.000 0.970 117 R CB -1.334 28.294 30.300 -1.121 0.000 0.864 117 R HN 0.565 nan 8.270 nan 0.000 0.440 118 C N -0.068 119.013 119.300 -0.365 0.000 2.429 118 C HA -0.049 4.411 4.460 -0.001 0.000 0.277 118 C C 2.458 177.456 174.990 0.014 0.000 1.262 118 C CA 0.920 59.903 59.018 -0.059 0.000 1.733 118 C CB -0.759 26.961 27.740 -0.032 0.000 2.010 118 C HN 0.609 nan 8.230 nan 0.000 0.483 119 E N 0.169 120.379 120.200 0.017 0.000 2.110 119 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 119 E C 2.252 178.869 176.600 0.027 0.000 0.988 119 E CA 1.060 57.499 56.400 0.066 0.000 0.804 119 E CB -0.172 29.604 29.700 0.127 0.000 0.745 119 E HN 0.642 nan 8.360 nan 0.000 0.458 120 Q N -0.191 119.595 119.800 -0.024 0.000 2.079 120 Q HA -0.118 4.221 4.340 -0.001 0.000 0.200 120 Q C 2.173 178.164 176.000 -0.014 0.000 0.974 120 Q CA 1.208 56.991 55.803 -0.034 0.000 0.840 120 Q CB 0.235 28.920 28.738 -0.088 0.000 0.898 120 Q HN 0.200 nan 8.270 nan 0.000 0.430 121 V N -0.920 118.992 119.914 -0.003 0.000 2.871 121 V HA -0.048 4.071 4.120 -0.001 0.000 0.256 121 V C 1.213 177.339 176.094 0.053 0.000 1.082 121 V CA 1.443 63.774 62.300 0.052 0.000 1.105 121 V CB 0.247 32.168 31.823 0.164 0.000 0.713 121 V HN 0.699 nan 8.190 nan 0.000 0.473 122 G N -0.497 108.333 108.800 0.049 0.000 2.134 122 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.209 122 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.209 122 G C 0.142 175.075 174.900 0.055 0.000 0.993 122 G CA 0.051 45.178 45.100 0.045 0.000 0.669 122 G HN 0.335 nan 8.290 nan 0.000 0.519 123 V N 0.820 120.782 119.914 0.079 0.000 2.843 123 V HA 0.212 4.331 4.120 -0.001 0.000 0.305 123 V C 1.240 177.408 176.094 0.124 0.000 1.065 123 V CA 0.946 63.304 62.300 0.096 0.000 1.116 123 V CB 1.271 33.164 31.823 0.116 0.000 0.968 123 V HN 0.347 nan 8.190 nan 0.000 0.487 124 D N 0.930 121.421 120.400 0.151 0.000 2.394 124 D HA 0.101 4.741 4.640 -0.001 0.000 0.226 124 D C 0.747 177.266 176.300 0.364 0.000 0.990 124 D CA 0.878 55.012 54.000 0.224 0.000 0.902 124 D CB 0.884 41.748 40.800 0.107 0.000 1.038 124 D HN 0.677 nan 8.370 nan 0.000 0.499 125 S N -0.372 115.555 115.700 0.379 0.000 2.651 125 S HA 0.666 5.135 4.470 -0.001 0.000 0.279 125 S C -0.943 173.798 174.600 0.235 0.000 1.148 125 S CA -0.676 57.702 58.200 0.295 0.000 0.837 125 S CB 2.739 66.094 63.200 0.257 0.000 1.138 125 S HN -0.152 nan 8.310 nan 0.000 0.478 126 V N 1.569 121.588 119.914 0.174 0.000 2.711 126 V HA 0.587 4.706 4.120 -0.001 0.000 0.304 126 V C -1.573 174.529 176.094 0.013 0.000 1.097 126 V CA -0.586 61.810 62.300 0.160 0.000 0.906 126 V CB 1.579 33.581 31.823 0.298 0.000 1.015 126 V HN 0.967 nan 8.190 nan 0.000 0.427 127 L N 6.829 128.025 121.223 -0.045 0.000 2.325 127 L HA 0.759 5.099 4.340 -0.001 0.000 0.281 127 L C -0.663 176.069 176.870 -0.229 0.000 1.004 127 L CA -0.108 54.624 54.840 -0.181 0.000 0.823 127 L CB 1.834 43.798 42.059 -0.157 0.000 1.236 127 L HN 0.422 nan 8.230 nan 0.000 0.415 128 V N 6.672 126.400 119.914 -0.310 0.000 2.304 128 V HA 0.414 4.533 4.120 -0.001 0.000 0.269 128 V C 1.495 177.335 176.094 -0.422 0.000 1.036 128 V CA 0.136 62.202 62.300 -0.391 0.000 0.840 128 V CB 0.232 31.771 31.823 -0.472 0.000 1.036 128 V HN 1.027 nan 8.190 nan 0.000 0.466 129 A N 4.178 126.691 122.820 -0.513 0.000 1.958 129 A HA -0.198 4.122 4.320 -0.001 0.000 0.221 129 A C 1.530 178.948 177.584 -0.276 0.000 1.178 129 A CA 2.174 53.941 52.037 -0.450 0.000 0.642 129 A CB -0.264 18.346 19.000 -0.649 0.000 0.816 129 A HN 0.925 nan 8.150 nan 0.000 0.453 130 D N -1.123 119.124 120.400 -0.255 0.000 2.491 130 D HA 0.280 4.919 4.640 -0.001 0.000 0.228 130 D C -0.426 175.771 176.300 -0.172 0.000 1.183 130 D CA -0.201 53.731 54.000 -0.112 0.000 0.827 130 D CB -0.246 40.581 40.800 0.044 0.000 0.989 130 D HN 0.071 nan 8.370 nan 0.000 0.494 131 V N 2.317 122.078 119.914 -0.256 0.000 2.409 131 V HA 0.366 4.486 4.120 -0.001 0.000 0.290 131 V C -2.031 173.981 176.094 -0.136 0.000 1.017 131 V CA -1.322 60.809 62.300 -0.282 0.000 0.841 131 V CB 1.876 33.322 31.823 -0.628 0.000 1.003 131 V HN 0.108 nan 8.190 nan 0.000 0.426 132 P HA 0.230 nan 4.420 nan 0.000 0.277 132 P C 1.225 178.575 177.300 0.084 0.000 1.271 132 P CA -0.237 62.874 63.100 0.019 0.000 0.795 132 P CB 1.473 33.175 31.700 0.004 0.000 1.101 133 V N -1.737 118.235 119.914 0.096 0.000 2.392 133 V HA -0.228 3.891 4.120 -0.001 0.000 0.249 133 V C 2.076 178.182 176.094 0.021 0.000 1.059 133 V CA 1.895 64.221 62.300 0.043 0.000 1.051 133 V CB -1.791 29.989 31.823 -0.072 0.000 0.658 133 V HN 0.360 nan 8.190 nan 0.000 0.455 134 E N 0.415 120.629 120.200 0.023 0.000 2.209 134 E HA -0.170 4.180 4.350 -0.001 0.000 0.196 134 E C 1.997 178.610 176.600 0.022 0.000 0.993 134 E CA 1.497 57.908 56.400 0.017 0.000 0.819 134 E CB -0.136 29.572 29.700 0.013 0.000 0.745 134 E HN 0.720 nan 8.360 nan 0.000 0.477 135 E N -1.474 118.748 120.200 0.036 0.000 2.562 135 E HA 0.093 4.442 4.350 -0.001 0.000 0.214 135 E C 0.922 177.605 176.600 0.139 0.000 0.979 135 E CA 0.226 56.663 56.400 0.062 0.000 1.002 135 E CB 0.341 30.058 29.700 0.028 0.000 1.048 135 E HN 0.159 nan 8.360 nan 0.000 0.488 136 S N -1.006 114.773 115.700 0.131 0.000 2.562 136 S HA 0.146 4.615 4.470 -0.001 0.000 0.221 136 S C 2.061 176.798 174.600 0.228 0.000 0.975 136 S CA 0.405 58.749 58.200 0.241 0.000 0.918 136 S CB 0.206 63.621 63.200 0.359 0.000 0.772 136 S HN 0.230 nan 8.310 nan 0.000 0.531 137 A N 4.075 126.941 122.820 0.077 0.000 1.870 137 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 137 A C 0.495 178.094 177.584 0.026 0.000 1.224 137 A CA 2.096 54.128 52.037 -0.009 0.000 0.650 137 A CB -2.014 16.969 19.000 -0.029 0.000 0.836 137 A HN 0.610 nan 8.150 nan 0.000 0.454 138 P HA -0.137 nan 4.420 nan 0.000 0.218 138 P C 1.217 178.427 177.300 -0.150 0.000 1.149 138 P CA 1.255 64.303 63.100 -0.088 0.000 0.817 138 P CB -0.289 31.311 31.700 -0.166 0.000 0.785 139 F N 0.289 120.242 119.950 0.004 0.000 2.163 139 F HA 0.003 4.530 4.527 -0.001 0.000 0.297 139 F C 3.021 178.687 175.800 -0.223 0.000 1.094 139 F CA 1.014 59.000 58.000 -0.023 0.000 1.290 139 F CB -0.922 38.117 39.000 0.065 0.000 1.017 139 F HN -0.242 nan 8.300 nan 0.000 0.483 140 R N 0.304 120.849 120.500 0.075 0.000 2.070 140 R HA -0.203 4.136 4.340 -0.001 0.000 0.233 140 R C 2.268 178.521 176.300 -0.077 0.000 1.137 140 R CA 1.841 57.947 56.100 0.011 0.000 0.945 140 R CB -0.414 29.925 30.300 0.064 0.000 0.845 140 R HN 0.295 nan 8.270 nan 0.000 0.430 141 Q N -0.662 119.095 119.800 -0.072 0.000 2.030 141 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 141 Q C 2.085 178.025 176.000 -0.100 0.000 0.986 141 Q CA 2.096 57.858 55.803 -0.069 0.000 0.843 141 Q CB -0.168 28.536 28.738 -0.056 0.000 0.904 141 Q HN 0.424 nan 8.270 nan 0.000 0.420 142 A N 0.565 123.280 122.820 -0.174 0.000 1.902 142 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 142 A C 2.221 179.631 177.584 -0.290 0.000 1.181 142 A CA 1.673 53.605 52.037 -0.174 0.000 0.623 142 A CB -0.944 17.929 19.000 -0.212 0.000 0.818 142 A HN 0.440 nan 8.150 nan 0.000 0.443 143 A N -0.487 121.925 122.820 -0.679 0.000 1.845 143 A HA -0.025 4.294 4.320 -0.001 0.000 0.215 143 A C 2.005 179.553 177.584 -0.061 0.000 1.195 143 A CA 1.745 53.505 52.037 -0.461 0.000 0.616 143 A CB -0.697 18.078 19.000 -0.374 0.000 0.832 143 A HN 0.392 nan 8.150 nan 0.000 0.443 144 L N -0.336 120.855 121.223 -0.054 0.000 2.043 144 L HA -0.151 4.189 4.340 -0.001 0.000 0.212 144 L C 2.554 179.420 176.870 -0.006 0.000 1.075 144 L CA 1.992 56.832 54.840 0.000 0.000 0.752 144 L CB -0.919 41.141 42.059 0.001 0.000 0.891 144 L HN 0.395 nan 8.230 nan 0.000 0.432 145 R N -1.409 119.071 120.500 -0.033 0.000 2.152 145 R HA -0.149 4.191 4.340 -0.001 0.000 0.232 145 R C 0.847 176.970 176.300 -0.294 0.000 1.117 145 R CA 1.180 57.194 56.100 -0.143 0.000 0.981 145 R CB -0.089 30.121 30.300 -0.151 0.000 0.870 145 R HN 0.500 nan 8.270 nan 0.000 0.451 146 H N -0.255 118.822 119.070 0.011 0.000 2.486 146 H HA 0.251 4.807 4.556 -0.001 0.000 0.284 146 H C -0.407 174.958 175.328 0.061 0.000 1.103 146 H CA -0.337 55.739 56.048 0.046 0.000 1.089 146 H CB 0.306 30.119 29.762 0.086 0.000 1.603 146 H HN 0.144 nan 8.280 nan 0.000 0.557 147 N N 0.927 119.690 118.700 0.105 0.000 2.735 147 N HA -0.156 4.583 4.740 -0.001 0.000 0.248 147 N C -0.893 174.703 175.510 0.144 0.000 1.083 147 N CA 0.600 53.711 53.050 0.101 0.000 0.703 147 N CB -1.037 37.497 38.487 0.080 0.000 1.005 147 N HN 0.330 nan 8.380 nan 0.000 0.550 148 I N 0.080 120.751 120.570 0.168 0.000 2.441 148 I HA 0.471 4.640 4.170 -0.001 0.000 0.295 148 I C 0.773 176.983 176.117 0.156 0.000 0.994 148 I CA -1.380 60.045 61.300 0.208 0.000 1.144 148 I CB 1.551 39.747 38.000 0.326 0.000 1.314 148 I HN 0.090 nan 8.210 nan 0.000 0.445 149 A N 8.817 131.735 122.820 0.164 0.000 2.309 149 A HA 0.608 4.927 4.320 -0.001 0.000 0.290 149 A C -2.316 175.281 177.584 0.021 0.000 1.206 149 A CA -1.229 50.862 52.037 0.090 0.000 0.850 149 A CB -0.175 18.875 19.000 0.083 0.000 1.118 149 A HN 0.438 nan 8.150 nan 0.000 0.523 150 P HA 0.192 nan 4.420 nan 0.000 0.280 150 P C -0.577 176.492 177.300 -0.385 0.000 1.300 150 P CA -0.027 62.961 63.100 -0.186 0.000 0.785 150 P CB 0.660 32.267 31.700 -0.156 0.000 0.874 151 I N 5.077 125.383 120.570 -0.440 0.000 2.416 151 I HA 0.249 4.418 4.170 -0.001 0.000 0.288 151 I C 0.580 176.336 176.117 -0.601 0.000 1.051 151 I CA -0.354 60.647 61.300 -0.498 0.000 1.375 151 I CB -0.653 37.051 38.000 -0.493 0.000 1.407 151 I HN 0.240 nan 8.210 nan 0.000 0.516 152 F N 5.891 125.757 119.950 -0.141 0.000 2.469 152 F HA 0.487 5.014 4.527 -0.001 0.000 0.332 152 F C 0.623 176.382 175.800 -0.068 0.000 1.103 152 F CA -0.667 57.282 58.000 -0.085 0.000 0.979 152 F CB 1.648 40.634 39.000 -0.023 0.000 1.137 152 F HN 0.206 nan 8.300 nan 0.000 0.463 153 I N 3.038 123.672 120.570 0.106 0.000 2.371 153 I HA 0.117 4.287 4.170 -0.001 0.000 0.290 153 I C -0.497 175.661 176.117 0.068 0.000 1.028 153 I CA -0.320 60.999 61.300 0.032 0.000 1.345 153 I CB 0.963 38.878 38.000 -0.142 0.000 1.407 153 I HN 0.537 nan 8.210 nan 0.000 0.501 154 C N 10.309 129.656 119.300 0.078 0.000 2.203 154 C HA 0.483 4.943 4.460 -0.001 0.000 0.325 154 C C -1.890 173.116 174.990 0.028 0.000 1.156 154 C CA -1.969 57.079 59.018 0.050 0.000 1.597 154 C CB 0.011 27.782 27.740 0.052 0.000 2.148 154 C HN 0.520 nan 8.230 nan 0.000 0.472 155 P HA 0.248 nan 4.420 nan 0.000 0.274 155 P C -2.147 175.163 177.300 0.017 0.000 1.237 155 P CA -1.011 62.092 63.100 0.004 0.000 0.793 155 P CB 0.654 32.356 31.700 0.005 0.000 0.977 156 P HA -0.133 nan 4.420 nan 0.000 0.223 156 P C 0.755 178.074 177.300 0.032 0.000 1.151 156 P CA 1.403 64.519 63.100 0.026 0.000 0.787 156 P CB -0.185 31.533 31.700 0.030 0.000 0.788 157 N N 0.015 118.732 118.700 0.029 0.000 2.336 157 N HA 0.077 4.816 4.740 -0.001 0.000 0.189 157 N C 0.519 176.047 175.510 0.029 0.000 1.113 157 N CA -0.213 52.854 53.050 0.029 0.000 0.858 157 N CB -0.878 37.624 38.487 0.025 0.000 0.970 157 N HN -0.051 nan 8.380 nan 0.000 0.471 158 A N 1.399 124.237 122.820 0.031 0.000 2.565 158 A HA 0.140 4.459 4.320 -0.001 0.000 0.237 158 A C 0.275 177.884 177.584 0.040 0.000 1.053 158 A CA -0.017 52.038 52.037 0.029 0.000 0.755 158 A CB -0.095 18.922 19.000 0.028 0.000 0.980 158 A HN 0.576 nan 8.150 nan 0.000 0.506 159 D N 1.308 121.725 120.400 0.029 0.000 2.432 159 D HA 0.136 4.775 4.640 -0.001 0.000 0.258 159 D C 0.551 176.875 176.300 0.039 0.000 1.146 159 D CA -0.340 53.681 54.000 0.035 0.000 1.015 159 D CB 0.321 41.133 40.800 0.019 0.000 1.107 159 D HN 0.492 nan 8.370 nan 0.000 0.529 160 D N -0.747 119.684 120.400 0.051 0.000 2.133 160 D HA -0.211 4.428 4.640 -0.001 0.000 0.195 160 D C 1.084 177.368 176.300 -0.027 0.000 0.997 160 D CA 1.479 55.514 54.000 0.058 0.000 0.840 160 D CB 0.109 40.952 40.800 0.071 0.000 0.947 160 D HN 0.300 nan 8.370 nan 0.000 0.452 161 D N -0.284 120.088 120.400 -0.045 0.000 2.144 161 D HA -0.124 4.515 4.640 -0.001 0.000 0.199 161 D C 2.146 178.382 176.300 -0.107 0.000 0.984 161 D CA 0.346 54.293 54.000 -0.089 0.000 0.834 161 D CB -0.277 40.486 40.800 -0.061 0.000 0.955 161 D HN 0.305 nan 8.370 nan 0.000 0.465 162 L N 0.256 121.440 121.223 -0.065 0.000 2.027 162 L HA -0.119 4.220 4.340 -0.001 0.000 0.206 162 L C 2.409 179.228 176.870 -0.086 0.000 1.074 162 L CA 0.706 55.506 54.840 -0.067 0.000 0.745 162 L CB -0.164 41.879 42.059 -0.027 0.000 0.898 162 L HN 0.039 nan 8.230 nan 0.000 0.433 163 L N -0.539 120.661 121.223 -0.038 0.000 2.013 163 L HA -0.297 4.043 4.340 -0.001 0.000 0.212 163 L C 2.737 179.560 176.870 -0.078 0.000 1.073 163 L CA 1.507 56.353 54.840 0.010 0.000 0.753 163 L CB -0.493 41.646 42.059 0.134 0.000 0.890 163 L HN 0.232 nan 8.230 nan 0.000 0.432 164 R N -0.774 119.566 120.500 -0.267 0.000 2.148 164 R HA -0.174 4.165 4.340 -0.001 0.000 0.227 164 R C 2.340 178.384 176.300 -0.426 0.000 1.103 164 R CA 1.169 56.949 56.100 -0.532 0.000 0.983 164 R CB -0.035 29.900 30.300 -0.609 0.000 0.874 164 R HN 0.388 nan 8.270 nan 0.000 0.451 165 Q N -0.591 118.979 119.800 -0.384 0.000 2.020 165 Q HA -0.084 4.255 4.340 -0.001 0.000 0.198 165 Q C 2.013 177.664 176.000 -0.582 0.000 0.974 165 Q CA 1.340 56.804 55.803 -0.564 0.000 0.829 165 Q CB 0.197 28.729 28.738 -0.344 0.000 0.894 165 Q HN 0.119 nan 8.270 nan 0.000 0.433 166 V N 0.790 120.509 119.914 -0.325 0.000 2.392 166 V HA -0.323 3.797 4.120 -0.001 0.000 0.249 166 V C 2.161 178.181 176.094 -0.124 0.000 1.059 166 V CA 1.899 64.072 62.300 -0.213 0.000 1.051 166 V CB -0.929 30.861 31.823 -0.055 0.000 0.658 166 V HN 0.481 nan 8.190 nan 0.000 0.455 167 A N -1.212 121.537 122.820 -0.118 0.000 1.930 167 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 167 A C 2.539 180.080 177.584 -0.072 0.000 1.175 167 A CA 2.192 54.206 52.037 -0.037 0.000 0.627 167 A CB -0.638 18.389 19.000 0.045 0.000 0.815 167 A HN 0.479 nan 8.150 nan 0.000 0.443 168 S N -1.826 113.736 115.700 -0.230 0.000 2.377 168 S HA -0.065 4.404 4.470 -0.001 0.000 0.223 168 S C 1.874 176.415 174.600 -0.098 0.000 1.030 168 S CA 1.209 59.266 58.200 -0.239 0.000 0.970 168 S CB -0.418 62.510 63.200 -0.454 0.000 0.830 168 S HN 0.683 nan 8.310 nan 0.000 0.473 169 Y N 1.318 121.558 120.300 -0.101 0.000 2.231 169 Y HA 0.246 4.796 4.550 -0.001 0.000 0.294 169 Y C 1.946 177.970 175.900 0.206 0.000 1.120 169 Y CA -0.344 57.738 58.100 -0.030 0.000 1.141 169 Y CB -0.903 37.367 38.460 -0.316 0.000 1.022 169 Y HN 0.338 nan 8.280 nan 0.000 0.523 170 G N 0.947 110.008 108.800 0.436 0.000 2.720 170 G HA2 0.262 4.221 3.960 -0.001 0.000 0.237 170 G HA3 0.262 4.221 3.960 -0.001 0.000 0.237 170 G C -0.622 174.392 174.900 0.190 0.000 1.239 170 G CA -0.086 45.287 45.100 0.455 0.000 0.847 170 G HN 0.238 nan 8.290 nan 0.000 0.593 171 R N -1.277 119.267 120.500 0.073 0.000 2.692 171 R HA 0.544 4.883 4.340 -0.001 0.000 0.269 171 R C 0.810 177.065 176.300 -0.074 0.000 1.030 171 R CA 0.639 56.760 56.100 0.034 0.000 0.882 171 R CB 1.459 31.800 30.300 0.068 0.000 1.250 171 R HN 1.466 nan 8.270 nan 0.000 0.465 172 G N 0.781 109.572 108.800 -0.014 0.000 5.155 172 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.239 172 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.239 172 G C -0.885 174.009 174.900 -0.010 0.000 1.409 172 G CA 0.994 46.005 45.100 -0.149 0.000 0.927 172 G HN 1.074 nan 8.290 nan 0.000 0.710 173 Y N -1.128 119.058 120.300 -0.191 0.000 2.604 173 Y HA 0.704 5.254 4.550 -0.001 0.000 0.331 173 Y C -0.507 175.373 175.900 -0.033 0.000 1.158 173 Y CA -0.567 57.490 58.100 -0.071 0.000 1.056 173 Y CB 0.688 39.171 38.460 0.038 0.000 1.330 173 Y HN 0.312 nan 8.280 nan 0.000 0.457 174 T N 3.045 117.648 114.554 0.081 0.000 2.767 174 T HA 0.186 4.535 4.350 -0.001 0.000 0.288 174 T C -1.413 173.414 174.700 0.212 0.000 0.963 174 T CA -0.230 61.904 62.100 0.057 0.000 1.019 174 T CB 0.218 69.118 68.868 0.053 0.000 0.923 174 T HN 0.576 nan 8.240 nan 0.000 0.468 175 Y N 4.372 124.698 120.300 0.043 0.000 2.556 175 Y HA 0.397 4.947 4.550 -0.001 0.000 0.352 175 Y C -0.348 175.560 175.900 0.014 0.000 1.006 175 Y CA -1.347 56.829 58.100 0.126 0.000 1.277 175 Y CB 0.049 38.538 38.460 0.048 0.000 1.136 175 Y HN 0.437 nan 8.280 nan 0.000 0.523 176 L N 7.106 128.351 121.223 0.037 0.000 2.315 176 L HA 0.259 4.598 4.340 -0.001 0.000 0.283 176 L C -1.054 175.814 176.870 -0.004 0.000 1.089 176 L CA -0.316 54.532 54.840 0.015 0.000 0.833 176 L CB 0.228 42.265 42.059 -0.037 0.000 1.170 176 L HN 0.542 nan 8.230 nan 0.000 0.442 177 L N 4.393 125.629 121.223 0.022 0.000 2.385 177 L HA 0.218 4.558 4.340 -0.001 0.000 0.281 177 L C 1.450 178.308 176.870 -0.020 0.000 1.106 177 L CA 0.735 55.535 54.840 -0.067 0.000 0.856 177 L CB 0.823 42.804 42.059 -0.130 0.000 1.186 177 L HN 0.819 nan 8.230 nan 0.000 0.453 178 S N 3.615 119.325 115.700 0.016 0.000 2.383 178 S HA 0.044 4.513 4.470 -0.001 0.000 0.227 178 S C 1.047 175.702 174.600 0.092 0.000 1.026 178 S CA 1.043 59.280 58.200 0.062 0.000 0.981 178 S CB 0.070 63.338 63.200 0.113 0.000 0.818 178 S HN 0.588 nan 8.310 nan 0.000 0.472 179 R N -0.614 119.979 120.500 0.155 0.000 2.947 179 R HA 0.559 4.899 4.340 -0.001 0.000 0.253 179 R C -0.586 175.824 176.300 0.183 0.000 1.208 179 R CA -0.429 55.775 56.100 0.173 0.000 1.012 179 R CB 1.720 32.162 30.300 0.236 0.000 1.267 179 R HN 0.117 nan 8.270 nan 0.000 0.473 180 S N -1.499 114.296 115.700 0.159 0.000 2.768 180 S HA 0.756 5.226 4.470 -0.001 0.000 0.300 180 S C -0.288 174.417 174.600 0.175 0.000 1.122 180 S CA 0.349 58.633 58.200 0.140 0.000 0.995 180 S CB 1.206 64.456 63.200 0.084 0.000 1.195 180 S HN 0.907 nan 8.310 nan 0.000 0.547 181 G N -0.247 108.633 108.800 0.132 0.000 2.593 181 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.237 181 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.237 181 G C -0.043 174.922 174.900 0.109 0.000 1.312 181 G CA -0.177 44.978 45.100 0.092 0.000 0.896 181 G HN 1.723 nan 8.290 nan 0.000 0.574 182 V N -2.841 117.048 119.914 -0.042 0.000 3.345 182 V HA 0.901 5.021 4.120 -0.001 0.000 0.308 182 V C 1.239 176.943 176.094 -0.650 0.000 1.168 182 V CA 0.426 62.605 62.300 -0.201 0.000 1.024 182 V CB 1.188 32.938 31.823 -0.121 0.000 1.211 182 V HN 2.258 nan 8.190 nan 0.000 0.461 183 T N -0.499 113.586 114.554 -0.781 0.000 2.784 183 T HA 0.592 4.941 4.350 -0.001 0.000 0.291 183 T C 0.171 174.615 174.700 -0.426 0.000 0.942 183 T CA 0.431 61.998 62.100 -0.889 0.000 1.161 183 T CB -0.487 68.065 68.868 -0.528 0.000 0.885 183 T HN 1.925 nan 8.240 nan 0.000 0.534 184 G N 1.198 109.790 108.800 -0.348 0.000 2.715 184 G HA2 0.596 4.556 3.960 -0.001 0.000 0.297 184 G HA3 0.596 4.556 3.960 -0.001 0.000 0.297 184 G C 0.303 175.155 174.900 -0.081 0.000 1.386 184 G CA -0.342 44.661 45.100 -0.161 0.000 1.157 184 G HN 0.862 nan 8.290 nan 0.000 0.585 185 A N 1.331 124.130 122.820 -0.036 0.000 2.206 185 A HA 0.191 4.511 4.320 -0.001 0.000 0.211 185 A C 1.658 179.240 177.584 -0.003 0.000 1.158 185 A CA 1.543 53.582 52.037 0.002 0.000 0.761 185 A CB -0.127 18.879 19.000 0.010 0.000 0.801 185 A HN 0.708 nan 8.150 nan 0.000 0.473 186 E N 0.580 120.769 120.200 -0.019 0.000 2.118 186 E HA -0.115 4.235 4.350 -0.001 0.000 0.195 186 E C -0.067 176.530 176.600 -0.005 0.000 0.992 186 E CA 0.894 57.285 56.400 -0.015 0.000 0.804 186 E CB 0.022 29.707 29.700 -0.025 0.000 0.741 186 E HN 0.744 nan 8.360 nan 0.000 0.458 187 N N -0.438 118.260 118.700 -0.002 0.000 2.272 187 N HA 0.216 4.955 4.740 -0.001 0.000 0.305 187 N C -0.050 175.478 175.510 0.029 0.000 1.103 187 N CA -0.556 52.501 53.050 0.012 0.000 0.791 187 N CB 1.956 40.449 38.487 0.010 0.000 1.356 187 N HN -0.153 nan 8.380 nan 0.000 0.486 188 R N 0.839 121.362 120.500 0.038 0.000 2.027 188 R HA 0.434 4.773 4.340 -0.001 0.000 0.191 188 R C 0.857 177.198 176.300 0.069 0.000 1.221 188 R CA 1.151 57.282 56.100 0.052 0.000 1.133 188 R CB -0.669 29.656 30.300 0.043 0.000 0.770 188 R HN 0.886 nan 8.270 nan 0.000 0.515 193 L N 0.269 121.361 121.223 -0.218 0.000 2.693 193 L HA 0.051 4.391 4.340 -0.001 0.000 0.242 193 L C 1.487 178.274 176.870 -0.139 0.000 1.157 193 L CA 0.788 55.544 54.840 -0.140 0.000 0.929 193 L CB -1.353 40.633 42.059 -0.122 0.000 1.103 193 L HN 0.454 nan 8.230 nan 0.000 0.430 194 H N -1.253 117.836 119.070 0.032 0.000 2.290 194 H HA -0.216 4.340 4.556 -0.000 0.000 0.298 194 H C 2.317 177.662 175.328 0.029 0.000 1.087 194 H CA 2.167 58.230 56.048 0.024 0.000 1.291 194 H CB -0.083 29.698 29.762 0.032 0.000 1.369 194 H HN 0.341 nan 8.280 nan 0.000 0.492 195 H N 0.304 119.433 119.070 0.098 0.000 2.357 195 H HA -0.042 4.513 4.556 -0.001 0.000 0.301 195 H C 2.011 177.336 175.328 -0.006 0.000 1.082 195 H CA 1.250 57.317 56.048 0.032 0.000 1.342 195 H CB -0.186 29.593 29.762 0.028 0.000 1.389 195 H HN 0.201 nan 8.280 nan 0.000 0.511 196 L N -0.352 120.887 121.223 0.028 0.000 2.093 196 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 196 L C 2.249 179.068 176.870 -0.086 0.000 1.085 196 L CA 1.086 55.907 54.840 -0.031 0.000 0.755 196 L CB -0.283 41.784 42.059 0.014 0.000 0.904 196 L HN 0.340 nan 8.230 nan 0.000 0.435 197 I N -0.666 119.858 120.570 -0.076 0.000 2.439 197 I HA -0.206 3.963 4.170 -0.001 0.000 0.251 197 I C 2.379 178.417 176.117 -0.130 0.000 1.139 197 I CA 0.813 62.060 61.300 -0.089 0.000 1.438 197 I CB -0.109 37.850 38.000 -0.068 0.000 1.085 197 I HN 0.203 nan 8.210 nan 0.000 0.427 198 E N 0.997 121.100 120.200 -0.161 0.000 2.076 198 E HA -0.170 4.179 4.350 -0.001 0.000 0.190 198 E C 2.018 178.426 176.600 -0.320 0.000 0.979 198 E CA 1.002 57.277 56.400 -0.209 0.000 0.807 198 E CB 0.079 29.660 29.700 -0.198 0.000 0.761 198 E HN 0.032 nan 8.360 nan 0.000 0.454 199 K N 0.157 120.319 120.400 -0.396 0.000 2.026 199 K HA -0.009 4.311 4.320 -0.001 0.000 0.208 199 K C 1.949 178.263 176.600 -0.476 0.000 1.048 199 K CA 0.989 56.966 56.287 -0.517 0.000 0.929 199 K CB -0.458 31.804 32.500 -0.398 0.000 0.713 199 K HN 0.123 nan 8.250 nan 0.000 0.439 200 L N 0.195 121.287 121.223 -0.219 0.000 2.083 200 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 200 L C 2.357 179.139 176.870 -0.148 0.000 1.083 200 L CA 1.344 56.126 54.840 -0.097 0.000 0.752 200 L CB -0.278 41.750 42.059 -0.052 0.000 0.899 200 L HN 0.163 nan 8.230 nan 0.000 0.433 201 K N -0.193 120.084 120.400 -0.204 0.000 2.155 201 K HA -0.186 4.134 4.320 -0.001 0.000 0.203 201 K C 2.060 178.467 176.600 -0.322 0.000 1.052 201 K CA 0.968 57.126 56.287 -0.214 0.000 0.948 201 K CB 0.088 32.478 32.500 -0.184 0.000 0.728 201 K HN 0.241 nan 8.250 nan 0.000 0.448 202 E N -0.439 119.516 120.200 -0.407 0.000 2.110 202 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 202 E C 0.632 176.957 176.600 -0.457 0.000 0.988 202 E CA 1.027 57.127 56.400 -0.501 0.000 0.804 202 E CB 0.136 29.438 29.700 -0.664 0.000 0.745 202 E HN 0.319 nan 8.360 nan 0.000 0.458 203 Y N -0.127 120.072 120.300 -0.169 0.000 2.495 203 Y HA 0.105 4.655 4.550 -0.000 0.000 0.293 203 Y C -0.004 175.918 175.900 0.035 0.000 1.186 203 Y CA 0.156 58.222 58.100 -0.057 0.000 1.266 203 Y CB -0.511 37.915 38.460 -0.056 0.000 1.101 203 Y HN 0.123 nan 8.280 nan 0.000 0.517 204 H N -1.832 117.267 119.070 0.049 0.000 2.791 204 H HA -0.159 4.397 4.556 -0.001 0.000 0.302 204 H C 0.904 176.243 175.328 0.018 0.000 1.198 204 H CA 0.336 56.396 56.048 0.020 0.000 1.145 204 H CB -1.332 28.445 29.762 0.025 0.000 1.385 204 H HN 0.408 nan 8.280 nan 0.000 0.409 205 A N 0.391 123.256 122.820 0.074 0.000 2.366 205 A HA 0.650 4.970 4.320 -0.001 0.000 0.250 205 A C 1.006 178.600 177.584 0.017 0.000 1.099 205 A CA 0.228 52.294 52.037 0.048 0.000 0.794 205 A CB 0.427 19.445 19.000 0.029 0.000 1.056 205 A HN 0.612 nan 8.150 nan 0.000 0.499 206 A N 0.867 123.695 122.820 0.013 0.000 2.386 206 A HA 0.549 4.868 4.320 -0.001 0.000 0.248 206 A C -2.299 175.229 177.584 -0.093 0.000 1.082 206 A CA -1.172 50.857 52.037 -0.013 0.000 0.789 206 A CB -0.783 18.223 19.000 0.010 0.000 1.025 206 A HN 0.608 nan 8.150 nan 0.000 0.490 207 P HA 0.166 nan 4.420 nan 0.000 0.264 207 P C -0.446 176.704 177.300 -0.250 0.000 1.183 207 P CA 0.724 63.554 63.100 -0.450 0.000 0.763 207 P CB 0.476 31.420 31.700 -1.260 0.000 0.807 208 A N 3.861 126.583 122.820 -0.163 0.000 2.328 208 A HA 0.462 4.781 4.320 -0.001 0.000 0.284 208 A C -0.700 176.859 177.584 -0.041 0.000 1.160 208 A CA -0.104 51.905 52.037 -0.048 0.000 0.818 208 A CB -0.256 18.714 19.000 -0.050 0.000 1.087 208 A HN 0.451 nan 8.150 nan 0.000 0.504 209 L N 1.915 123.142 121.223 0.007 0.000 2.325 209 L HA 0.340 4.680 4.340 -0.001 0.000 0.281 209 L C 0.248 176.989 176.870 -0.215 0.000 1.004 209 L CA 0.171 54.943 54.840 -0.113 0.000 0.823 209 L CB 1.792 43.673 42.059 -0.298 0.000 1.236 209 L HN 0.833 nan 8.230 nan 0.000 0.415 210 Q N 1.754 121.450 119.800 -0.174 0.000 2.279 210 Q HA 0.607 4.946 4.340 -0.001 0.000 0.256 210 Q C -0.334 175.530 176.000 -0.226 0.000 0.937 210 Q CA -0.272 55.426 55.803 -0.175 0.000 0.933 210 Q CB 1.208 29.902 28.738 -0.074 0.000 1.189 210 Q HN 0.847 nan 8.270 nan 0.000 0.417 211 G N 2.654 111.270 108.800 -0.307 0.000 2.563 211 G HA2 0.720 4.680 3.960 -0.001 0.000 0.302 211 G HA3 0.720 4.680 3.960 -0.001 0.000 0.302 211 G C -1.267 173.780 174.900 0.244 0.000 1.301 211 G CA -0.457 44.569 45.100 -0.124 0.000 0.965 211 G HN 0.766 nan 8.290 nan 0.000 0.480 212 F N -0.295 119.719 119.950 0.106 0.000 2.163 212 F HA -0.008 4.519 4.527 -0.001 0.000 0.527 212 F C 1.264 177.106 175.800 0.070 0.000 1.299 212 F CA 0.461 58.519 58.000 0.097 0.000 1.688 212 F CB -0.473 38.592 39.000 0.109 0.000 2.746 212 F HN 1.784 nan 8.300 nan 0.000 0.717 213 G N 2.478 111.387 108.800 0.180 0.000 2.245 213 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.264 213 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.264 213 G C 0.097 175.072 174.900 0.124 0.000 0.985 213 G CA 0.081 45.251 45.100 0.117 0.000 0.625 213 G HN 0.666 nan 8.290 nan 0.000 0.536 214 I N 2.824 123.487 120.570 0.156 0.000 2.573 214 I HA 0.220 4.389 4.170 -0.001 0.000 0.295 214 I C 1.350 177.587 176.117 0.200 0.000 1.141 214 I CA 1.516 62.909 61.300 0.155 0.000 1.364 214 I CB -0.156 37.941 38.000 0.163 0.000 1.447 214 I HN 0.394 nan 8.210 nan 0.000 0.571 215 S N 2.357 118.164 115.700 0.178 0.000 2.787 215 S HA 0.187 4.656 4.470 -0.001 0.000 0.255 215 S C 0.379 175.144 174.600 0.274 0.000 1.051 215 S CA -0.484 57.867 58.200 0.252 0.000 1.124 215 S CB 0.310 63.598 63.200 0.147 0.000 1.104 215 S HN 0.578 nan 8.310 nan 0.000 0.623 216 S N 0.437 116.229 115.700 0.153 0.000 2.548 216 S HA 0.675 5.145 4.470 -0.001 0.000 0.286 216 S C -2.732 171.864 174.600 -0.006 0.000 1.098 216 S CA -1.357 56.904 58.200 0.101 0.000 0.930 216 S CB 1.807 65.049 63.200 0.069 0.000 1.070 216 S HN -0.143 nan 8.310 nan 0.000 0.480 217 P HA -0.133 nan 4.420 nan 0.000 0.216 217 P C 1.217 178.472 177.300 -0.076 0.000 1.150 217 P CA 1.230 64.253 63.100 -0.127 0.000 0.843 217 P CB 0.134 31.771 31.700 -0.104 0.000 0.787 218 E N -0.799 119.382 120.200 -0.033 0.000 2.204 218 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 218 E C 2.068 178.663 176.600 -0.008 0.000 0.989 218 E CA 0.730 57.120 56.400 -0.016 0.000 0.824 218 E CB -0.105 29.595 29.700 -0.001 0.000 0.756 218 E HN 0.323 nan 8.360 nan 0.000 0.477 219 Q N -0.250 119.548 119.800 -0.002 0.000 2.123 219 Q HA -0.113 4.227 4.340 -0.001 0.000 0.199 219 Q C 2.312 178.315 176.000 0.005 0.000 0.966 219 Q CA 1.260 57.071 55.803 0.013 0.000 0.845 219 Q CB 0.171 28.931 28.738 0.037 0.000 0.907 219 Q HN 0.245 nan 8.270 nan 0.000 0.439 220 V N -0.051 119.853 119.914 -0.018 0.000 2.548 220 V HA -0.178 3.941 4.120 -0.001 0.000 0.249 220 V C 1.970 178.057 176.094 -0.012 0.000 1.055 220 V CA 2.115 64.408 62.300 -0.012 0.000 1.065 220 V CB -0.333 31.463 31.823 -0.043 0.000 0.681 220 V HN 0.476 nan 8.190 nan 0.000 0.462 221 S N 1.203 116.889 115.700 -0.024 0.000 2.383 221 S HA 0.019 4.488 4.470 -0.001 0.000 0.227 221 S C 2.182 176.782 174.600 -0.001 0.000 1.026 221 S CA 1.253 59.445 58.200 -0.014 0.000 0.981 221 S CB -0.766 62.423 63.200 -0.019 0.000 0.818 221 S HN 0.995 nan 8.310 nan 0.000 0.472 222 A N 2.179 125.000 122.820 0.001 0.000 1.930 222 A HA 0.331 4.651 4.320 -0.001 0.000 0.217 222 A C 2.510 180.093 177.584 -0.002 0.000 1.175 222 A CA 1.586 53.627 52.037 0.007 0.000 0.627 222 A CB -1.404 17.602 19.000 0.009 0.000 0.815 222 A HN 0.769 nan 8.150 nan 0.000 0.443 223 A N -0.465 122.352 122.820 -0.006 0.000 1.902 223 A HA -0.022 4.298 4.320 -0.001 0.000 0.217 223 A C 2.216 179.793 177.584 -0.012 0.000 1.181 223 A CA 1.864 53.891 52.037 -0.016 0.000 0.623 223 A CB -0.925 18.072 19.000 -0.004 0.000 0.818 223 A HN 0.403 nan 8.150 nan 0.000 0.443 224 V N -0.374 119.541 119.914 0.002 0.000 2.358 224 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 224 V C 2.599 178.699 176.094 0.009 0.000 1.047 224 V CA 2.224 64.529 62.300 0.008 0.000 1.035 224 V CB -0.796 31.036 31.823 0.015 0.000 0.658 224 V HN 0.592 nan 8.190 nan 0.000 0.452 225 R N 0.230 120.739 120.500 0.015 0.000 2.096 225 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 225 R C 2.216 178.545 176.300 0.048 0.000 1.127 225 R CA 1.499 57.616 56.100 0.029 0.000 0.968 225 R CB -0.468 29.853 30.300 0.035 0.000 0.861 225 R HN 0.513 nan 8.270 nan 0.000 0.440 226 A N -1.058 121.786 122.820 0.040 0.000 2.121 226 A HA 0.102 4.421 4.320 -0.001 0.000 0.218 226 A C 1.470 179.076 177.584 0.038 0.000 1.154 226 A CA 1.289 53.359 52.037 0.056 0.000 0.679 226 A CB -0.192 18.741 19.000 -0.111 0.000 0.795 226 A HN 0.565 nan 8.150 nan 0.000 0.458 227 G N -2.984 105.819 108.800 0.005 0.000 2.205 227 G HA2 0.226 4.185 3.960 -0.001 0.000 0.180 227 G HA3 0.226 4.185 3.960 -0.001 0.000 0.180 227 G C 0.320 175.195 174.900 -0.041 0.000 1.004 227 G CA 0.088 45.178 45.100 -0.015 0.000 0.670 227 G HN 1.416 nan 8.290 nan 0.000 0.496 228 A N 0.321 123.116 122.820 -0.041 0.000 2.351 228 A HA 0.835 5.154 4.320 -0.001 0.000 0.257 228 A C 1.548 179.108 177.584 -0.039 0.000 1.087 228 A CA 0.975 52.980 52.037 -0.052 0.000 0.798 228 A CB 0.902 19.874 19.000 -0.047 0.000 1.033 228 A HN 1.634 nan 8.150 nan 0.000 0.488 229 A N 1.046 123.827 122.820 -0.066 0.000 2.169 229 A HA 0.505 4.825 4.320 -0.001 0.000 0.212 229 A C 1.111 178.761 177.584 0.109 0.000 1.153 229 A CA 1.405 53.428 52.037 -0.023 0.000 0.756 229 A CB -0.488 18.358 19.000 -0.256 0.000 0.813 229 A HN 2.194 nan 8.150 nan 0.000 0.471 230 G N -2.792 106.046 108.800 0.063 0.000 2.341 230 G HA2 0.618 4.577 3.960 -0.001 0.000 0.299 230 G HA3 0.618 4.577 3.960 -0.001 0.000 0.299 230 G C -1.441 173.474 174.900 0.026 0.000 1.274 230 G CA 0.072 45.220 45.100 0.080 0.000 0.853 230 G HN 1.189 nan 8.290 nan 0.000 0.493 231 A N -0.662 122.188 122.820 0.051 0.000 2.486 231 A HA 0.807 5.126 4.320 -0.001 0.000 0.300 231 A C -1.045 176.558 177.584 0.031 0.000 1.048 231 A CA -0.512 51.551 52.037 0.043 0.000 0.696 231 A CB 1.228 20.298 19.000 0.116 0.000 1.278 231 A HN 0.833 nan 8.150 nan 0.000 0.405 232 I N 1.445 121.987 120.570 -0.047 0.000 2.412 232 I HA 0.536 4.706 4.170 -0.001 0.000 0.296 232 I C 0.324 176.510 176.117 0.114 0.000 0.987 232 I CA -0.333 60.936 61.300 -0.052 0.000 1.180 232 I CB 2.031 39.953 38.000 -0.132 0.000 1.340 232 I HN 0.548 nan 8.210 nan 0.000 0.455 233 S N 3.524 119.323 115.700 0.165 0.000 2.672 233 S HA 0.690 5.159 4.470 -0.001 0.000 0.291 233 S C 0.159 174.940 174.600 0.302 0.000 1.145 233 S CA -0.278 58.104 58.200 0.304 0.000 1.013 233 S CB 1.449 64.975 63.200 0.543 0.000 1.017 233 S HN 0.843 nan 8.310 nan 0.000 0.487 234 G N 2.125 111.091 108.800 0.277 0.000 2.834 234 G HA2 0.093 4.052 3.960 -0.001 0.000 0.204 234 G HA3 0.093 4.052 3.960 -0.001 0.000 0.204 234 G C 1.228 176.283 174.900 0.260 0.000 1.176 234 G CA 0.379 45.681 45.100 0.337 0.000 0.818 234 G HN 0.653 nan 8.290 nan 0.000 0.638 235 S N 1.561 117.347 115.700 0.143 0.000 2.402 235 S HA -0.081 4.388 4.470 -0.001 0.000 0.233 235 S C 2.600 177.236 174.600 0.061 0.000 1.030 235 S CA 1.393 59.643 58.200 0.084 0.000 1.003 235 S CB -0.260 62.948 63.200 0.013 0.000 0.813 235 S HN 0.585 nan 8.310 nan 0.000 0.477 236 A N 1.283 124.153 122.820 0.083 0.000 1.969 236 A HA 0.007 4.326 4.320 -0.001 0.000 0.218 236 A C 1.951 179.468 177.584 -0.111 0.000 1.169 236 A CA 0.886 52.897 52.037 -0.043 0.000 0.635 236 A CB -0.376 18.653 19.000 0.049 0.000 0.810 236 A HN 0.429 nan 8.150 nan 0.000 0.445 237 I N -0.483 120.160 120.570 0.122 0.000 2.296 237 I HA -0.107 4.063 4.170 -0.001 0.000 0.242 237 I C 2.420 178.581 176.117 0.075 0.000 1.087 237 I CA 0.973 62.365 61.300 0.153 0.000 1.393 237 I CB -1.367 36.790 38.000 0.262 0.000 1.093 237 I HN 0.107 nan 8.210 nan 0.000 0.421 238 V N 1.320 121.296 119.914 0.104 0.000 2.469 238 V HA -0.276 3.844 4.120 -0.001 0.000 0.251 238 V C 2.537 178.650 176.094 0.031 0.000 1.064 238 V CA 1.701 64.049 62.300 0.080 0.000 1.066 238 V CB -0.836 31.064 31.823 0.129 0.000 0.667 238 V HN 0.393 nan 8.190 nan 0.000 0.461 239 K N -0.389 120.011 120.400 0.000 0.000 2.209 239 K HA -0.069 4.250 4.320 -0.001 0.000 0.204 239 K C 1.950 178.522 176.600 -0.047 0.000 1.048 239 K CA 1.198 57.466 56.287 -0.032 0.000 0.940 239 K CB -0.146 32.317 32.500 -0.061 0.000 0.729 239 K HN 0.452 nan 8.250 nan 0.000 0.451 240 I N 0.421 120.956 120.570 -0.059 0.000 2.353 240 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 240 I C 1.955 178.064 176.117 -0.012 0.000 1.119 240 I CA 0.903 62.173 61.300 -0.049 0.000 1.417 240 I CB -0.113 37.857 38.000 -0.051 0.000 1.078 240 I HN 0.133 nan 8.210 nan 0.000 0.421 241 I N 0.563 121.135 120.570 0.003 0.000 2.202 241 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 241 I C 2.591 178.712 176.117 0.006 0.000 1.091 241 I CA 1.406 62.712 61.300 0.011 0.000 1.368 241 I CB -0.380 37.632 38.000 0.019 0.000 1.058 241 I HN 0.253 nan 8.210 nan 0.000 0.410 242 E N 1.161 121.363 120.200 0.004 0.000 2.085 242 E HA -0.291 4.059 4.350 -0.001 0.000 0.194 242 E C 2.188 178.786 176.600 -0.005 0.000 0.994 242 E CA 1.393 57.794 56.400 0.002 0.000 0.801 242 E CB 0.074 29.773 29.700 -0.001 0.000 0.743 242 E HN 0.309 nan 8.360 nan 0.000 0.453 243 K N 0.146 120.539 120.400 -0.012 0.000 2.057 243 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 243 K C 0.415 177.011 176.600 -0.008 0.000 1.049 243 K CA 1.440 57.719 56.287 -0.014 0.000 0.931 243 K CB 0.075 32.560 32.500 -0.025 0.000 0.714 243 K HN 0.018 nan 8.250 nan 0.000 0.440 244 N N 0.535 119.233 118.700 -0.004 0.000 2.538 244 N HA 0.152 4.891 4.740 -0.001 0.000 0.291 244 N C 0.264 175.777 175.510 0.004 0.000 1.323 244 N CA -0.150 52.901 53.050 0.001 0.000 0.934 244 N CB 0.577 39.066 38.487 0.004 0.000 1.255 244 N HN 0.042 nan 8.380 nan 0.000 0.509 245 L N -0.285 120.940 121.223 0.004 0.000 2.131 245 L HA -0.062 4.277 4.340 -0.001 0.000 0.210 245 L C 2.052 178.926 176.870 0.006 0.000 1.092 245 L CA 1.010 55.853 54.840 0.006 0.000 0.759 245 L CB -0.159 41.904 42.059 0.006 0.000 0.903 245 L HN 0.364 nan 8.230 nan 0.000 0.435 246 A N -0.823 122.000 122.820 0.005 0.000 2.251 246 A HA 0.086 4.406 4.320 -0.001 0.000 0.209 246 A C 0.936 178.523 177.584 0.005 0.000 1.187 246 A CA 0.621 52.661 52.037 0.004 0.000 0.823 246 A CB -0.150 18.851 19.000 0.003 0.000 0.846 246 A HN 0.380 nan 8.150 nan 0.000 0.486 247 S N -1.771 113.932 115.700 0.006 0.000 2.386 247 S HA 0.425 4.894 4.470 -0.001 0.000 0.152 247 S C -2.404 172.201 174.600 0.009 0.000 1.511 247 S CA -0.899 57.305 58.200 0.007 0.000 1.246 247 S CB 1.206 64.410 63.200 0.006 0.000 1.338 247 S HN -0.012 nan 8.310 nan 0.000 0.409 248 P HA -0.139 nan 4.420 nan 0.000 0.216 248 P C 1.429 178.736 177.300 0.013 0.000 1.153 248 P CA 1.221 64.327 63.100 0.011 0.000 0.858 248 P CB 0.183 31.889 31.700 0.010 0.000 0.789 249 K N -0.794 119.613 120.400 0.012 0.000 2.097 249 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 249 K C 2.347 178.956 176.600 0.015 0.000 1.049 249 K CA 1.071 57.366 56.287 0.013 0.000 0.933 249 K CB -0.254 32.253 32.500 0.011 0.000 0.717 249 K HN 0.018 nan 8.250 nan 0.000 0.442 250 Q N 0.258 120.066 119.800 0.013 0.000 2.119 250 Q HA -0.137 4.203 4.340 -0.001 0.000 0.201 250 Q C 1.984 177.994 176.000 0.018 0.000 0.972 250 Q CA 1.241 57.053 55.803 0.014 0.000 0.847 250 Q CB 0.004 28.748 28.738 0.010 0.000 0.903 250 Q HN 0.404 nan 8.270 nan 0.000 0.433 251 M N 0.005 119.615 119.600 0.017 0.000 2.065 251 M HA -0.222 4.258 4.480 -0.001 0.000 0.259 251 M C 2.036 178.354 176.300 0.030 0.000 1.069 251 M CA 1.418 56.730 55.300 0.020 0.000 1.110 251 M CB -0.106 32.504 32.600 0.017 0.000 1.328 251 M HN 0.174 nan 8.290 nan 0.000 0.405 252 L N -0.419 120.821 121.223 0.028 0.000 2.017 252 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 252 L C 2.721 179.616 176.870 0.041 0.000 1.073 252 L CA 1.334 56.195 54.840 0.034 0.000 0.745 252 L CB -1.176 40.899 42.059 0.027 0.000 0.894 252 L HN 0.361 nan 8.230 nan 0.000 0.432 253 A N -0.344 122.497 122.820 0.034 0.000 1.933 253 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 253 A C 2.240 179.853 177.584 0.048 0.000 1.175 253 A CA 1.843 53.902 52.037 0.036 0.000 0.628 253 A CB -0.444 18.573 19.000 0.027 0.000 0.814 253 A HN 0.461 nan 8.150 nan 0.000 0.444 254 E N -1.075 119.154 120.200 0.048 0.000 2.158 254 E HA -0.069 4.281 4.350 -0.001 0.000 0.191 254 E C 1.694 178.354 176.600 0.101 0.000 0.982 254 E CA 0.353 56.788 56.400 0.058 0.000 0.823 254 E CB -0.027 29.692 29.700 0.032 0.000 0.766 254 E HN 0.387 nan 8.360 nan 0.000 0.468 255 L N 0.899 122.181 121.223 0.099 0.000 2.093 255 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 255 L C 2.288 179.254 176.870 0.160 0.000 1.085 255 L CA 1.516 56.444 54.840 0.146 0.000 0.755 255 L CB -0.720 41.401 42.059 0.102 0.000 0.904 255 L HN 0.050 nan 8.230 nan 0.000 0.435 256 R N -1.010 119.552 120.500 0.104 0.000 2.070 256 R HA -0.139 4.201 4.340 -0.001 0.000 0.233 256 R C 2.296 178.643 176.300 0.078 0.000 1.137 256 R CA 1.769 57.916 56.100 0.079 0.000 0.945 256 R CB -0.034 30.298 30.300 0.053 0.000 0.845 256 R HN 0.295 nan 8.270 nan 0.000 0.430 257 S N 0.338 116.091 115.700 0.089 0.000 2.382 257 S HA -0.155 4.314 4.470 -0.001 0.000 0.228 257 S C 1.455 176.121 174.600 0.109 0.000 1.027 257 S CA 1.259 59.507 58.200 0.080 0.000 0.991 257 S CB -0.405 62.844 63.200 0.081 0.000 0.823 257 S HN 0.349 nan 8.310 nan 0.000 0.469 258 F N 2.655 122.610 119.950 0.007 0.000 2.113 258 F HA -0.070 4.456 4.527 -0.001 0.000 0.297 258 F C 2.343 178.130 175.800 -0.022 0.000 1.103 258 F CA 1.299 59.297 58.000 -0.003 0.000 1.248 258 F CB -0.721 38.295 39.000 0.027 0.000 0.999 258 F HN 0.091 nan 8.300 nan 0.000 0.475 259 V N -1.512 118.353 119.914 -0.081 0.000 2.809 259 V HA -0.099 4.021 4.120 -0.001 0.000 0.256 259 V C 2.088 178.083 176.094 -0.166 0.000 1.080 259 V CA 2.121 64.338 62.300 -0.138 0.000 1.102 259 V CB -0.756 31.200 31.823 0.221 0.000 0.705 259 V HN 0.322 nan 8.190 nan 0.000 0.475 260 S N 0.992 116.629 115.700 -0.104 0.000 2.357 260 S HA 0.059 4.529 4.470 -0.001 0.000 0.221 260 S C 2.285 176.792 174.600 -0.156 0.000 1.031 260 S CA 1.498 59.645 58.200 -0.087 0.000 0.982 260 S CB -0.560 62.618 63.200 -0.037 0.000 0.853 260 S HN 0.933 nan 8.310 nan 0.000 0.458 261 A N 1.032 123.741 122.820 -0.185 0.000 1.908 261 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 261 A C 2.120 179.504 177.584 -0.333 0.000 1.181 261 A CA 1.798 53.715 52.037 -0.200 0.000 0.627 261 A CB -0.569 18.344 19.000 -0.144 0.000 0.818 261 A HN 0.427 nan 8.150 nan 0.000 0.445 262 M N -1.012 118.229 119.600 -0.597 0.000 2.132 262 M HA -0.029 4.451 4.480 -0.001 0.000 0.263 262 M C 1.995 177.879 176.300 -0.693 0.000 1.065 262 M CA 1.893 56.650 55.300 -0.906 0.000 1.122 262 M CB -0.198 31.324 32.600 -1.798 0.000 1.365 262 M HN 0.298 nan 8.290 nan 0.000 0.411 263 K N 0.082 120.216 120.400 -0.444 0.000 2.057 263 K HA 0.066 4.385 4.320 -0.001 0.000 0.206 263 K C 1.774 178.308 176.600 -0.111 0.000 1.050 263 K CA 1.715 57.917 56.287 -0.142 0.000 0.935 263 K CB -0.691 31.806 32.500 -0.005 0.000 0.715 263 K HN 0.290 nan 8.250 nan 0.000 0.439 264 A N 0.548 123.292 122.820 -0.126 0.000 1.940 264 A HA -0.087 4.233 4.320 -0.001 0.000 0.219 264 A C 2.264 179.798 177.584 -0.083 0.000 1.176 264 A CA 2.003 53.989 52.037 -0.084 0.000 0.631 264 A CB -0.964 17.988 19.000 -0.079 0.000 0.814 264 A HN 0.399 nan 8.150 nan 0.000 0.446 265 A N -0.005 122.740 122.820 -0.124 0.000 2.216 265 A HA 0.070 4.389 4.320 -0.001 0.000 0.214 265 A C 2.178 179.721 177.584 -0.069 0.000 1.160 265 A CA 1.758 53.734 52.037 -0.103 0.000 0.725 265 A CB -0.594 18.321 19.000 -0.141 0.000 0.784 265 A HN 0.946 nan 8.150 nan 0.000 0.472 266 S N -1.620 114.046 115.700 -0.057 0.000 2.511 266 S HA 0.270 4.739 4.470 -0.001 0.000 0.214 266 S C 0.961 175.561 174.600 0.001 0.000 0.997 266 S CA -0.382 57.810 58.200 -0.013 0.000 0.908 266 S CB 0.060 63.272 63.200 0.020 0.000 0.803 266 S HN 0.442 nan 8.310 nan 0.000 0.504 267 R N 0.000 120.494 120.500 -0.009 0.000 2.786 267 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 267 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 267 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535