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 3eea_1_B DATA FIRST_RESID 9 DATA SEQUENCE SGLTDVDEVI KDLSRLLRKL VKTRWIAVYF FDXXXRDFAP ARSTGLPASF DATA SEQUENCE LPVFREMPLA PDKIPLLKSM LRKRQHLMLT DPGSSDLLTP KLRKLLRNLC DATA SEQUENCE VLAVPMVVRT QVIGAVFMAR TRDNPPFSDA ETAIIRDLVS HAALVVSHMQ DATA SEQUENCE LFDE 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.610 174.600 0.017 0.000 1.055 9 S CA 0.000 58.209 58.200 0.015 0.000 1.107 9 S CB 0.000 63.208 63.200 0.014 0.000 0.593 10 G N 2.561 111.374 108.800 0.021 0.000 2.554 10 G HA2 0.392 4.352 3.960 -0.001 0.000 0.238 10 G HA3 0.392 4.352 3.960 -0.001 0.000 0.238 10 G C 0.551 175.465 174.900 0.024 0.000 1.259 10 G CA -0.405 44.709 45.100 0.024 0.000 0.843 10 G HN 0.639 nan 8.290 nan 0.000 0.582 11 L N 0.425 121.663 121.223 0.025 0.000 2.591 11 L HA 0.278 4.618 4.340 -0.001 0.000 0.228 11 L C 1.509 178.398 176.870 0.032 0.000 1.133 11 L CA 0.868 55.723 54.840 0.026 0.000 0.880 11 L CB -0.596 41.477 42.059 0.024 0.000 1.033 11 L HN 0.661 nan 8.230 nan 0.000 0.450 12 T N -1.663 112.912 114.554 0.035 0.000 2.711 12 T HA 0.563 4.912 4.350 -0.001 0.000 0.302 12 T C -2.062 172.664 174.700 0.043 0.000 1.373 12 T CA -0.457 61.669 62.100 0.043 0.000 1.000 12 T CB 1.581 70.479 68.868 0.050 0.000 1.483 12 T HN 0.169 nan 8.240 nan 0.000 0.499 13 D N -0.813 119.617 120.400 0.050 0.000 2.665 13 D HA 0.391 5.031 4.640 -0.001 0.000 0.287 13 D C 0.943 177.281 176.300 0.065 0.000 1.266 13 D CA -0.539 53.491 54.000 0.050 0.000 0.830 13 D CB 0.268 41.094 40.800 0.043 0.000 1.356 13 D HN 0.279 nan 8.370 nan 0.000 0.437 14 V N 0.007 119.958 119.914 0.062 0.000 2.287 14 V HA -0.230 3.889 4.120 -0.001 0.000 0.248 14 V C 1.910 178.092 176.094 0.147 0.000 1.053 14 V CA 2.539 64.895 62.300 0.093 0.000 1.027 14 V CB -0.856 30.996 31.823 0.049 0.000 0.646 14 V HN 0.820 nan 8.190 nan 0.000 0.447 15 D N -0.140 120.335 120.400 0.125 0.000 2.123 15 D HA -0.210 4.430 4.640 -0.001 0.000 0.196 15 D C 2.140 178.499 176.300 0.098 0.000 0.992 15 D CA 1.459 55.531 54.000 0.120 0.000 0.833 15 D CB -0.062 40.792 40.800 0.090 0.000 0.954 15 D HN 0.377 nan 8.370 nan 0.000 0.455 16 E N -0.155 120.094 120.200 0.082 0.000 2.106 16 E HA -0.075 4.274 4.350 -0.001 0.000 0.192 16 E C 2.463 179.112 176.600 0.083 0.000 0.984 16 E CA 0.366 56.808 56.400 0.071 0.000 0.806 16 E CB -0.344 29.392 29.700 0.059 0.000 0.750 16 E HN 0.271 nan 8.360 nan 0.000 0.458 17 V N 1.832 121.805 119.914 0.099 0.000 2.343 17 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 17 V C 2.323 178.490 176.094 0.122 0.000 1.051 17 V CA 1.165 63.534 62.300 0.116 0.000 1.036 17 V CB -0.363 31.534 31.823 0.123 0.000 0.654 17 V HN 0.203 nan 8.190 nan 0.000 0.451 18 I N 0.015 120.665 120.570 0.134 0.000 2.315 18 I HA -0.179 3.990 4.170 -0.001 0.000 0.248 18 I C 2.394 178.554 176.117 0.072 0.000 1.117 18 I CA 1.536 62.904 61.300 0.112 0.000 1.404 18 I CB -1.212 36.861 38.000 0.122 0.000 1.071 18 I HN 0.390 nan 8.210 nan 0.000 0.419 19 K N 0.611 121.052 120.400 0.068 0.000 2.026 19 K HA -0.188 4.132 4.320 -0.001 0.000 0.208 19 K C 1.702 178.329 176.600 0.045 0.000 1.048 19 K CA 1.513 57.829 56.287 0.049 0.000 0.929 19 K CB -0.185 32.343 32.500 0.047 0.000 0.713 19 K HN 0.277 nan 8.250 nan 0.000 0.439 20 D N 1.220 121.652 120.400 0.054 0.000 2.097 20 D HA -0.163 4.477 4.640 -0.001 0.000 0.195 20 D C 1.880 178.206 176.300 0.043 0.000 0.989 20 D CA 0.785 54.813 54.000 0.048 0.000 0.827 20 D CB -0.333 40.502 40.800 0.059 0.000 0.966 20 D HN 0.011 nan 8.370 nan 0.000 0.456 21 L N 0.991 122.251 121.223 0.060 0.000 2.012 21 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 21 L C 2.146 179.034 176.870 0.032 0.000 1.073 21 L CA 1.727 56.599 54.840 0.052 0.000 0.748 21 L CB -0.780 41.323 42.059 0.072 0.000 0.891 21 L HN -0.135 nan 8.230 nan 0.000 0.431 22 S N -0.369 115.351 115.700 0.033 0.000 2.370 22 S HA -0.198 4.272 4.470 -0.001 0.000 0.226 22 S C 1.988 176.601 174.600 0.022 0.000 1.033 22 S CA 1.588 59.803 58.200 0.025 0.000 1.011 22 S CB -0.366 62.847 63.200 0.022 0.000 0.852 22 S HN 0.469 nan 8.310 nan 0.000 0.457 23 R N 0.612 121.125 120.500 0.022 0.000 2.081 23 R HA 0.056 4.395 4.340 -0.001 0.000 0.235 23 R C 2.252 178.559 176.300 0.012 0.000 1.131 23 R CA 1.045 57.155 56.100 0.017 0.000 0.960 23 R CB -0.419 29.891 30.300 0.017 0.000 0.856 23 R HN 0.342 nan 8.270 nan 0.000 0.436 24 L N 0.356 121.583 121.223 0.008 0.000 2.072 24 L HA -0.139 4.200 4.340 -0.001 0.000 0.205 24 L C 2.276 179.145 176.870 -0.001 0.000 1.079 24 L CA 0.977 55.815 54.840 -0.002 0.000 0.752 24 L CB -0.298 41.753 42.059 -0.013 0.000 0.906 24 L HN 0.205 nan 8.230 nan 0.000 0.436 25 L N -0.745 120.479 121.223 0.002 0.000 2.012 25 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 25 L C 2.890 179.768 176.870 0.013 0.000 1.073 25 L CA 1.131 55.971 54.840 -0.000 0.000 0.748 25 L CB -0.522 41.533 42.059 -0.006 0.000 0.891 25 L HN 0.231 nan 8.230 nan 0.000 0.431 26 R N 0.042 120.553 120.500 0.019 0.000 2.115 26 R HA -0.139 4.201 4.340 -0.001 0.000 0.230 26 R C 2.173 178.484 176.300 0.019 0.000 1.111 26 R CA 0.957 57.073 56.100 0.026 0.000 0.976 26 R CB -0.405 29.912 30.300 0.029 0.000 0.870 26 R HN 0.371 nan 8.270 nan 0.000 0.445 27 K N 0.876 121.284 120.400 0.012 0.000 2.057 27 K HA -0.042 4.277 4.320 -0.001 0.000 0.206 27 K C 1.927 178.531 176.600 0.006 0.000 1.050 27 K CA 1.029 57.320 56.287 0.007 0.000 0.935 27 K CB 0.114 32.616 32.500 0.003 0.000 0.715 27 K HN 0.129 nan 8.250 nan 0.000 0.439 28 L N 0.527 121.753 121.223 0.005 0.000 2.513 28 L HA 0.128 4.468 4.340 -0.001 0.000 0.222 28 L C -0.035 176.843 176.870 0.013 0.000 1.096 28 L CA -0.135 54.706 54.840 0.003 0.000 0.857 28 L CB 1.138 43.194 42.059 -0.005 0.000 1.026 28 L HN -0.163 nan 8.230 nan 0.000 0.469 29 V N 0.627 120.557 119.914 0.026 0.000 2.462 29 V HA 0.197 4.317 4.120 -0.001 0.000 0.288 29 V C -0.256 175.878 176.094 0.065 0.000 1.020 29 V CA -1.053 61.282 62.300 0.058 0.000 0.857 29 V CB 1.556 33.428 31.823 0.082 0.000 1.013 29 V HN 0.100 nan 8.190 nan 0.000 0.431 30 K N 3.324 123.746 120.400 0.037 0.000 2.447 30 K HA 0.411 4.730 4.320 -0.001 0.000 0.281 30 K C 0.414 177.025 176.600 0.019 0.000 1.031 30 K CA 0.234 56.528 56.287 0.011 0.000 1.019 30 K CB 0.587 33.072 32.500 -0.025 0.000 0.918 30 K HN 0.894 nan 8.250 nan 0.000 0.476 31 T N -1.120 113.447 114.554 0.022 0.000 2.883 31 T HA 0.302 4.652 4.350 -0.001 0.000 0.296 31 T C 0.749 175.432 174.700 -0.029 0.000 1.117 31 T CA -1.115 60.990 62.100 0.008 0.000 1.006 31 T CB 2.036 70.944 68.868 0.067 0.000 1.191 31 T HN 0.607 nan 8.240 nan 0.000 0.508 32 R N 0.262 120.700 120.500 -0.105 0.000 2.062 32 R HA 0.151 4.490 4.340 -0.001 0.000 0.229 32 R C 0.070 176.424 176.300 0.091 0.000 1.128 32 R CA 0.925 56.991 56.100 -0.057 0.000 0.960 32 R CB 0.169 30.375 30.300 -0.157 0.000 0.855 32 R HN 0.791 nan 8.270 nan 0.000 0.432 33 W N -0.027 121.286 121.300 0.022 0.000 3.074 33 W HA 0.433 5.092 4.660 -0.002 0.000 0.332 33 W C -1.345 175.184 176.519 0.015 0.000 1.253 33 W CA -1.355 55.989 57.345 -0.002 0.000 1.180 33 W CB 0.502 29.941 29.460 -0.036 0.000 1.445 33 W HN -0.109 nan 8.180 nan 0.000 0.573 34 I N 0.339 121.170 120.570 0.435 0.000 2.785 34 I HA 0.942 5.112 4.170 -0.001 0.000 0.302 34 I C -1.024 175.266 176.117 0.289 0.000 1.069 34 I CA -1.105 60.410 61.300 0.359 0.000 1.045 34 I CB 2.146 40.234 38.000 0.146 0.000 1.236 34 I HN 0.592 nan 8.210 nan 0.000 0.429 35 A N 5.119 128.143 122.820 0.340 0.000 2.375 35 A HA 0.744 5.063 4.320 -0.001 0.000 0.295 35 A C -1.104 176.690 177.584 0.350 0.000 1.066 35 A CA -0.538 51.609 52.037 0.183 0.000 0.722 35 A CB 1.576 20.741 19.000 0.274 0.000 1.206 35 A HN 0.548 nan 8.150 nan 0.000 0.435 36 V N 2.546 122.549 119.914 0.148 0.000 2.513 36 V HA 0.568 4.687 4.120 -0.001 0.000 0.299 36 V C -0.919 175.157 176.094 -0.030 0.000 1.035 36 V CA -0.403 61.961 62.300 0.107 0.000 0.889 36 V CB 1.084 32.880 31.823 -0.045 0.000 0.988 36 V HN 0.815 nan 8.190 nan 0.000 0.440 37 Y N 2.560 122.884 120.300 0.041 0.000 2.536 37 Y HA 0.690 5.239 4.550 -0.001 0.000 0.347 37 Y C -0.530 175.371 175.900 0.000 0.000 1.000 37 Y CA -0.797 57.355 58.100 0.087 0.000 1.051 37 Y CB 2.150 40.844 38.460 0.390 0.000 1.259 37 Y HN 0.474 nan 8.280 nan 0.000 0.468 38 F N 1.911 122.108 119.950 0.412 0.000 2.422 38 F HA 0.347 4.873 4.527 -0.002 0.000 0.333 38 F C -0.392 175.586 175.800 0.297 0.000 1.095 38 F CA -1.421 56.762 58.000 0.306 0.000 1.038 38 F CB 0.801 39.891 39.000 0.151 0.000 1.156 38 F HN 0.251 nan 8.300 nan 0.000 0.483 39 F N 1.985 122.057 119.950 0.204 0.000 2.411 39 F HA 0.518 5.044 4.527 -0.001 0.000 0.350 39 F C 0.125 175.840 175.800 -0.142 0.000 1.114 39 F CA -0.677 57.155 58.000 -0.281 0.000 1.135 39 F CB -0.110 38.609 39.000 -0.468 0.000 1.120 39 F HN 0.669 nan 8.300 nan 0.000 0.495 45 D N -0.646 119.618 120.400 -0.226 0.000 2.626 45 D HA 0.437 5.076 4.640 -0.001 0.000 0.278 45 D C -0.713 175.572 176.300 -0.025 0.000 1.211 45 D CA -0.588 53.431 54.000 0.032 0.000 0.903 45 D CB 0.566 41.422 40.800 0.094 0.000 1.408 45 D HN -0.040 nan 8.370 nan 0.000 0.454 46 F N 0.227 120.339 119.950 0.269 0.000 2.410 46 F HA 0.627 5.153 4.527 -0.002 0.000 0.349 46 F C 0.671 176.675 175.800 0.340 0.000 1.117 46 F CA -0.629 57.573 58.000 0.337 0.000 1.104 46 F CB 1.774 40.925 39.000 0.252 0.000 1.122 46 F HN 0.500 nan 8.300 nan 0.000 0.483 47 A N 5.920 129.022 122.820 0.471 0.000 2.292 47 A HA 0.654 4.973 4.320 -0.001 0.000 0.319 47 A C -2.577 175.103 177.584 0.160 0.000 1.206 47 A CA -1.940 50.264 52.037 0.278 0.000 0.835 47 A CB 0.282 19.375 19.000 0.154 0.000 1.164 47 A HN 0.404 nan 8.150 nan 0.000 0.505 48 P HA 0.172 nan 4.420 nan 0.000 0.267 48 P C 0.382 177.425 177.300 -0.427 0.000 1.205 48 P CA 0.587 63.180 63.100 -0.844 0.000 0.765 48 P CB 1.480 32.366 31.700 -1.356 0.000 0.828 49 A N 4.460 127.081 122.820 -0.332 0.000 1.983 49 A HA 0.247 4.567 4.320 -0.001 0.000 0.207 49 A C 0.903 178.492 177.584 0.008 0.000 1.412 49 A CA 0.697 52.617 52.037 -0.195 0.000 0.750 49 A CB 0.180 18.825 19.000 -0.590 0.000 1.047 49 A HN 0.566 nan 8.150 nan 0.000 0.504 50 R N -0.369 120.196 120.500 0.108 0.000 2.604 50 R HA 0.458 4.798 4.340 -0.001 0.000 0.261 50 R C -1.621 174.626 176.300 -0.087 0.000 1.080 50 R CA 0.287 56.448 56.100 0.102 0.000 0.917 50 R CB 1.473 31.785 30.300 0.021 0.000 1.252 50 R HN 0.513 nan 8.270 nan 0.000 0.456 51 S N 1.002 116.509 115.700 -0.322 0.000 2.600 51 S HA 0.741 5.211 4.470 -0.001 0.000 0.300 51 S C -0.999 173.463 174.600 -0.231 0.000 1.087 51 S CA -0.575 57.306 58.200 -0.532 0.000 0.965 51 S CB 2.238 64.737 63.200 -1.168 0.000 1.089 51 S HN 0.525 nan 8.310 nan 0.000 0.496 52 T N 0.828 115.305 114.554 -0.129 0.000 2.928 52 T HA 0.694 5.044 4.350 -0.001 0.000 0.296 52 T C 0.814 175.538 174.700 0.040 0.000 1.000 52 T CA -0.062 62.019 62.100 -0.032 0.000 0.989 52 T CB 0.940 69.813 68.868 0.010 0.000 1.005 52 T HN 1.868 nan 8.240 nan 0.000 0.442 53 G N 2.266 111.086 108.800 0.033 0.000 2.176 53 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.253 53 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.253 53 G C 0.093 175.055 174.900 0.103 0.000 0.979 53 G CA -0.408 44.752 45.100 0.101 0.000 0.641 53 G HN 0.694 nan 8.290 nan 0.000 0.530 54 L N 1.793 122.973 121.223 -0.071 0.000 2.456 54 L HA 0.305 4.645 4.340 -0.001 0.000 0.272 54 L C -1.183 175.664 176.870 -0.038 0.000 1.189 54 L CA -1.540 53.161 54.840 -0.232 0.000 0.846 54 L CB 0.375 42.178 42.059 -0.426 0.000 1.111 54 L HN -0.017 nan 8.230 nan 0.000 0.475 55 P HA 0.003 nan 4.420 nan 0.000 0.266 55 P C 0.310 177.660 177.300 0.084 0.000 1.195 55 P CA -0.092 63.085 63.100 0.128 0.000 0.768 55 P CB 0.782 32.648 31.700 0.277 0.000 0.838 56 A N 3.182 126.019 122.820 0.029 0.000 1.929 56 A HA -0.303 4.016 4.320 -0.001 0.000 0.221 56 A C 2.213 179.759 177.584 -0.064 0.000 1.211 56 A CA 2.887 54.916 52.037 -0.013 0.000 0.657 56 A CB -1.822 17.166 19.000 -0.020 0.000 0.827 56 A HN 0.659 nan 8.150 nan 0.000 0.462 57 S N -1.719 113.889 115.700 -0.153 0.000 2.447 57 S HA -0.016 4.454 4.470 -0.001 0.000 0.233 57 S C 1.282 175.585 174.600 -0.495 0.000 1.006 57 S CA 1.245 59.227 58.200 -0.364 0.000 0.957 57 S CB -0.586 62.286 63.200 -0.547 0.000 0.773 57 S HN 0.420 nan 8.310 nan 0.000 0.507 58 F N 0.899 120.819 119.950 -0.050 0.000 2.727 58 F HA 0.494 5.020 4.527 -0.001 0.000 0.302 58 F C 1.633 177.411 175.800 -0.038 0.000 1.097 58 F CA -0.556 57.408 58.000 -0.060 0.000 1.330 58 F CB -0.252 38.676 39.000 -0.120 0.000 1.084 58 F HN 0.133 nan 8.300 nan 0.000 0.578 59 L N 0.733 122.003 121.223 0.078 0.000 2.046 59 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 59 L C -0.331 176.606 176.870 0.111 0.000 1.077 59 L CA 1.425 56.324 54.840 0.098 0.000 0.747 59 L CB -1.572 40.518 42.059 0.051 0.000 0.896 59 L HN 0.054 nan 8.230 nan 0.000 0.432 60 P HA -0.119 nan 4.420 nan 0.000 0.217 60 P C 1.883 179.210 177.300 0.045 0.000 1.150 60 P CA 1.059 64.176 63.100 0.028 0.000 0.832 60 P CB 0.055 31.751 31.700 -0.008 0.000 0.787 61 V N -0.584 119.381 119.914 0.085 0.000 2.295 61 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 61 V C 2.228 178.391 176.094 0.114 0.000 1.049 61 V CA 1.806 64.173 62.300 0.111 0.000 1.024 61 V CB -1.427 30.518 31.823 0.203 0.000 0.648 61 V HN 0.014 nan 8.190 nan 0.000 0.447 62 F N 1.619 121.572 119.950 0.006 0.000 2.095 62 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 62 F C 2.568 178.351 175.800 -0.027 0.000 1.104 62 F CA 1.780 59.763 58.000 -0.028 0.000 1.232 62 F CB -0.360 38.578 39.000 -0.104 0.000 0.987 62 F HN -0.035 nan 8.300 nan 0.000 0.475 63 R N 0.072 120.470 120.500 -0.170 0.000 2.148 63 R HA -0.082 4.258 4.340 -0.001 0.000 0.227 63 R C 1.444 177.623 176.300 -0.201 0.000 1.103 63 R CA 1.592 57.531 56.100 -0.270 0.000 0.983 63 R CB -0.331 29.925 30.300 -0.073 0.000 0.874 63 R HN 0.467 nan 8.270 nan 0.000 0.451 64 E N -0.368 119.768 120.200 -0.106 0.000 2.526 64 E HA 0.122 4.471 4.350 -0.001 0.000 0.208 64 E C 0.114 176.697 176.600 -0.029 0.000 0.997 64 E CA -0.187 56.179 56.400 -0.057 0.000 0.961 64 E CB 0.714 30.399 29.700 -0.025 0.000 1.030 64 E HN 0.089 nan 8.360 nan 0.000 0.483 65 M N 2.768 122.354 119.600 -0.024 0.000 2.208 65 M HA 0.320 4.799 4.480 -0.001 0.000 0.352 65 M C -2.768 173.572 176.300 0.067 0.000 1.137 65 M CA -2.133 53.183 55.300 0.026 0.000 1.091 65 M CB 0.663 33.290 32.600 0.045 0.000 1.309 65 M HN -0.265 nan 8.290 nan 0.000 0.408 66 P HA 0.155 nan 4.420 nan 0.000 0.269 66 P C -1.319 176.046 177.300 0.109 0.000 1.215 66 P CA -0.049 63.128 63.100 0.127 0.000 0.780 66 P CB 0.550 32.305 31.700 0.092 0.000 0.898 67 L N 1.406 122.713 121.223 0.140 0.000 2.298 67 L HA 0.603 4.943 4.340 -0.001 0.000 0.284 67 L C 0.220 177.213 176.870 0.205 0.000 1.013 67 L CA -0.855 54.027 54.840 0.069 0.000 0.824 67 L CB 1.380 43.358 42.059 -0.136 0.000 1.221 67 L HN 0.347 nan 8.230 nan 0.000 0.418 68 A N 5.129 128.035 122.820 0.142 0.000 2.260 68 A HA 0.615 4.934 4.320 -0.001 0.000 0.314 68 A C -1.877 175.808 177.584 0.169 0.000 1.257 68 A CA -1.476 50.662 52.037 0.168 0.000 0.871 68 A CB 0.735 19.795 19.000 0.099 0.000 1.166 68 A HN 0.513 nan 8.150 nan 0.000 0.522 69 P HA -0.154 nan 4.420 nan 0.000 0.218 69 P C 0.757 178.123 177.300 0.110 0.000 1.148 69 P CA 1.202 64.413 63.100 0.184 0.000 0.822 69 P CB 0.307 32.144 31.700 0.229 0.000 0.784 70 D N -0.757 119.704 120.400 0.103 0.000 2.263 70 D HA -0.144 4.495 4.640 -0.001 0.000 0.208 70 D C 1.511 177.841 176.300 0.051 0.000 0.971 70 D CA 1.045 55.086 54.000 0.068 0.000 0.867 70 D CB -0.019 40.817 40.800 0.060 0.000 0.929 70 D HN -0.010 nan 8.370 nan 0.000 0.492 71 K N -0.609 119.822 120.400 0.053 0.000 2.354 71 K HA 0.232 4.552 4.320 -0.001 0.000 0.194 71 K C 0.311 176.926 176.600 0.026 0.000 1.045 71 K CA 0.058 56.366 56.287 0.036 0.000 1.026 71 K CB 1.351 33.871 32.500 0.033 0.000 0.866 71 K HN 0.202 nan 8.250 nan 0.000 0.530 72 I N 2.427 123.015 120.570 0.031 0.000 2.437 72 I HA 0.163 4.332 4.170 -0.001 0.000 0.279 72 I C -1.982 174.144 176.117 0.015 0.000 1.028 72 I CA -2.082 59.224 61.300 0.011 0.000 1.142 72 I CB 2.123 40.116 38.000 -0.012 0.000 1.266 72 I HN -0.242 nan 8.210 nan 0.000 0.461 73 P HA -0.166 nan 4.420 nan 0.000 0.217 73 P C 1.825 179.130 177.300 0.008 0.000 1.150 73 P CA 0.771 63.878 63.100 0.013 0.000 0.832 73 P CB 0.388 32.093 31.700 0.008 0.000 0.787 74 L N -0.966 120.258 121.223 0.002 0.000 2.051 74 L HA -0.190 4.149 4.340 -0.001 0.000 0.214 74 L C 2.091 178.963 176.870 0.002 0.000 1.076 74 L CA 1.899 56.740 54.840 0.001 0.000 0.758 74 L CB -1.327 40.733 42.059 0.002 0.000 0.890 74 L HN -0.100 nan 8.230 nan 0.000 0.433 75 L N -0.624 120.600 121.223 0.003 0.000 2.179 75 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 75 L C 2.498 179.389 176.870 0.034 0.000 1.096 75 L CA 1.727 56.566 54.840 -0.002 0.000 0.779 75 L CB -0.756 41.297 42.059 -0.011 0.000 0.922 75 L HN 0.362 nan 8.230 nan 0.000 0.443 76 K N -1.241 119.185 120.400 0.043 0.000 2.057 76 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 76 K C 2.039 178.649 176.600 0.016 0.000 1.050 76 K CA 1.576 57.889 56.287 0.044 0.000 0.935 76 K CB -0.011 32.514 32.500 0.041 0.000 0.715 76 K HN 0.282 nan 8.250 nan 0.000 0.439 77 S N 1.179 116.882 115.700 0.004 0.000 2.356 77 S HA -0.186 4.283 4.470 -0.001 0.000 0.223 77 S C 1.807 176.394 174.600 -0.022 0.000 1.032 77 S CA 1.564 59.758 58.200 -0.010 0.000 1.005 77 S CB -0.259 62.933 63.200 -0.015 0.000 0.867 77 S HN 0.390 nan 8.310 nan 0.000 0.449 78 M N 0.752 120.336 119.600 -0.027 0.000 2.080 78 M HA -0.155 4.325 4.480 -0.001 0.000 0.260 78 M C 2.145 178.421 176.300 -0.041 0.000 1.068 78 M CA 1.600 56.873 55.300 -0.045 0.000 1.109 78 M CB -0.266 32.293 32.600 -0.068 0.000 1.342 78 M HN 0.340 nan 8.290 nan 0.000 0.405 79 L N 0.661 121.867 121.223 -0.028 0.000 2.027 79 L HA -0.174 4.165 4.340 -0.001 0.000 0.206 79 L C 2.515 179.356 176.870 -0.048 0.000 1.074 79 L CA 1.759 56.569 54.840 -0.050 0.000 0.745 79 L CB -0.690 41.334 42.059 -0.057 0.000 0.898 79 L HN 0.246 nan 8.230 nan 0.000 0.433 80 R N -0.008 120.477 120.500 -0.025 0.000 2.080 80 R HA -0.165 4.174 4.340 -0.001 0.000 0.236 80 R C 2.152 178.440 176.300 -0.019 0.000 1.137 80 R CA 1.833 57.924 56.100 -0.016 0.000 0.943 80 R CB -0.555 29.741 30.300 -0.006 0.000 0.846 80 R HN 0.420 nan 8.270 nan 0.000 0.431 81 K N 0.294 120.679 120.400 -0.025 0.000 2.418 81 K HA 0.034 4.354 4.320 -0.001 0.000 0.195 81 K C 0.054 176.636 176.600 -0.029 0.000 1.035 81 K CA -0.061 56.209 56.287 -0.028 0.000 1.003 81 K CB 0.189 32.665 32.500 -0.039 0.000 0.793 81 K HN -0.062 nan 8.250 nan 0.000 0.494 82 R N 1.333 121.815 120.500 -0.029 0.000 3.416 82 R HA -0.166 4.174 4.340 -0.001 0.000 0.263 82 R C -0.987 175.299 176.300 -0.024 0.000 1.053 82 R CA 0.643 56.730 56.100 -0.023 0.000 0.705 82 R CB -2.240 28.054 30.300 -0.010 0.000 1.124 82 R HN 0.358 nan 8.270 nan 0.000 0.444 83 Q N 0.334 120.106 119.800 -0.047 0.000 2.377 83 Q HA 0.264 4.604 4.340 -0.001 0.000 0.271 83 Q C -0.088 175.865 176.000 -0.077 0.000 1.077 83 Q CA -1.079 54.672 55.803 -0.087 0.000 0.820 83 Q CB 1.765 30.416 28.738 -0.144 0.000 1.347 83 Q HN 0.460 nan 8.270 nan 0.000 0.444 84 H N 1.701 120.730 119.070 -0.069 0.000 2.707 84 H HA 0.430 4.986 4.556 -0.000 0.000 0.359 84 H C -1.052 174.235 175.328 -0.068 0.000 1.113 84 H CA -0.034 55.959 56.048 -0.092 0.000 1.422 84 H CB 0.639 30.335 29.762 -0.110 0.000 1.443 84 H HN 0.410 nan 8.280 nan 0.000 0.591 85 L N 3.545 124.771 121.223 0.006 0.000 2.431 85 L HA 0.384 4.724 4.340 -0.001 0.000 0.266 85 L C -0.358 176.535 176.870 0.038 0.000 0.978 85 L CA -0.622 54.204 54.840 -0.023 0.000 0.822 85 L CB 2.466 44.507 42.059 -0.030 0.000 1.310 85 L HN 0.580 nan 8.230 nan 0.000 0.409 86 M N 3.905 123.534 119.600 0.048 0.000 2.383 86 M HA 0.589 5.069 4.480 -0.001 0.000 0.325 86 M C -1.813 174.520 176.300 0.054 0.000 1.092 86 M CA -0.528 54.816 55.300 0.074 0.000 0.961 86 M CB 1.861 34.533 32.600 0.120 0.000 1.672 86 M HN 0.504 nan 8.290 nan 0.000 0.438 87 L N 4.470 125.727 121.223 0.056 0.000 2.298 87 L HA 0.405 4.744 4.340 -0.001 0.000 0.284 87 L C 0.986 177.877 176.870 0.035 0.000 1.013 87 L CA -0.486 54.375 54.840 0.036 0.000 0.824 87 L CB 1.784 43.858 42.059 0.026 0.000 1.221 87 L HN 0.868 nan 8.230 nan 0.000 0.418 88 T N -3.048 111.521 114.554 0.023 0.000 3.081 88 T HA 0.083 4.432 4.350 -0.001 0.000 0.255 88 T C 0.469 175.168 174.700 -0.002 0.000 1.113 88 T CA 0.264 62.370 62.100 0.010 0.000 1.082 88 T CB 0.105 68.976 68.868 0.004 0.000 0.939 88 T HN 0.434 nan 8.240 nan 0.000 0.506 89 D N 1.476 121.878 120.400 0.002 0.000 2.945 89 D HA 0.218 4.857 4.640 -0.001 0.000 0.340 89 D C -2.236 174.065 176.300 0.002 0.000 1.240 89 D CA -1.169 52.831 54.000 -0.001 0.000 0.749 89 D CB 1.679 42.478 40.800 -0.001 0.000 1.217 89 D HN 0.130 nan 8.370 nan 0.000 0.514 90 P HA -0.116 nan 4.420 nan 0.000 0.218 90 P C 1.734 179.035 177.300 0.002 0.000 1.148 90 P CA 0.918 64.020 63.100 0.003 0.000 0.822 90 P CB 0.366 32.069 31.700 0.004 0.000 0.784 91 G N 0.106 108.908 108.800 0.003 0.000 2.469 91 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.220 91 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.220 91 G C 1.464 176.366 174.900 0.004 0.000 1.136 91 G CA 1.379 46.482 45.100 0.004 0.000 0.759 91 G HN 0.466 nan 8.290 nan 0.000 0.562 92 S N -1.123 114.578 115.700 0.003 0.000 2.577 92 S HA 0.392 4.862 4.470 -0.001 0.000 0.219 92 S C 0.773 175.374 174.600 0.002 0.000 0.962 92 S CA 0.272 58.473 58.200 0.002 0.000 0.921 92 S CB 0.352 63.553 63.200 0.002 0.000 0.789 92 S HN 0.176 nan 8.310 nan 0.000 0.497 93 S N 2.628 118.329 115.700 0.002 0.000 2.475 93 S HA 0.205 4.674 4.470 -0.001 0.000 0.281 93 S C 0.934 175.535 174.600 0.001 0.000 1.198 93 S CA -0.498 57.702 58.200 0.001 0.000 1.063 93 S CB 0.618 63.819 63.200 0.001 0.000 0.972 93 S HN 0.521 nan 8.310 nan 0.000 0.486 94 D N 4.824 125.224 120.400 0.001 0.000 2.363 94 D HA -0.073 4.566 4.640 -0.001 0.000 0.220 94 D C 1.229 177.530 176.300 0.001 0.000 0.994 94 D CA 0.474 54.475 54.000 0.001 0.000 0.890 94 D CB -0.047 40.754 40.800 0.002 0.000 0.906 94 D HN 0.576 nan 8.370 nan 0.000 0.530 95 L N -0.552 120.670 121.223 -0.000 0.000 2.592 95 L HA 0.160 4.499 4.340 -0.001 0.000 0.227 95 L C 0.246 177.113 176.870 -0.005 0.000 1.127 95 L CA -0.073 54.767 54.840 -0.001 0.000 0.884 95 L CB 0.023 42.082 42.059 -0.001 0.000 1.065 95 L HN -0.030 nan 8.230 nan 0.000 0.457 96 L N -1.023 120.196 121.223 -0.007 0.000 2.313 96 L HA 0.421 4.760 4.340 -0.001 0.000 0.268 96 L C 0.528 177.393 176.870 -0.007 0.000 1.010 96 L CA -0.118 54.714 54.840 -0.013 0.000 0.814 96 L CB 1.620 43.669 42.059 -0.016 0.000 1.304 96 L HN -0.207 nan 8.230 nan 0.000 0.441 97 T N 0.999 115.547 114.554 -0.010 0.000 2.868 97 T HA 0.219 4.569 4.350 -0.001 0.000 0.292 97 T C -1.717 172.983 174.700 -0.000 0.000 1.028 97 T CA -1.210 60.888 62.100 -0.003 0.000 1.059 97 T CB 1.002 69.868 68.868 -0.003 0.000 0.991 97 T HN 0.380 nan 8.240 nan 0.000 0.531 98 P HA -0.118 nan 4.420 nan 0.000 0.216 98 P C 1.421 178.728 177.300 0.011 0.000 1.157 98 P CA 1.394 64.499 63.100 0.009 0.000 0.880 98 P CB 0.070 31.776 31.700 0.011 0.000 0.791 99 K N -0.332 120.075 120.400 0.012 0.000 2.032 99 K HA -0.154 4.166 4.320 -0.001 0.000 0.209 99 K C 2.021 178.627 176.600 0.010 0.000 1.048 99 K CA 1.450 57.748 56.287 0.018 0.000 0.927 99 K CB -0.685 31.826 32.500 0.018 0.000 0.712 99 K HN 0.055 nan 8.250 nan 0.000 0.441 100 L N 0.284 121.504 121.223 -0.005 0.000 2.109 100 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 100 L C 2.584 179.448 176.870 -0.010 0.000 1.086 100 L CA 0.828 55.656 54.840 -0.019 0.000 0.760 100 L CB -0.328 41.705 42.059 -0.043 0.000 0.910 100 L HN 0.176 nan 8.230 nan 0.000 0.437 101 R N 0.382 120.880 120.500 -0.004 0.000 2.103 101 R HA -0.218 4.122 4.340 -0.001 0.000 0.242 101 R C 2.246 178.550 176.300 0.008 0.000 1.142 101 R CA 1.584 57.685 56.100 0.002 0.000 0.960 101 R CB -0.276 30.026 30.300 0.004 0.000 0.858 101 R HN 0.393 nan 8.270 nan 0.000 0.439 102 K N 0.385 120.794 120.400 0.014 0.000 2.044 102 K HA 0.009 4.329 4.320 -0.001 0.000 0.204 102 K C 2.204 178.817 176.600 0.022 0.000 1.049 102 K CA 0.716 57.017 56.287 0.024 0.000 0.945 102 K CB -0.077 32.445 32.500 0.036 0.000 0.724 102 K HN 0.087 nan 8.250 nan 0.000 0.440 103 L N 0.839 122.069 121.223 0.012 0.000 2.079 103 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 103 L C 1.743 178.580 176.870 -0.056 0.000 1.081 103 L CA 1.306 56.127 54.840 -0.033 0.000 0.752 103 L CB -0.165 41.865 42.059 -0.048 0.000 0.896 103 L HN 0.214 nan 8.230 nan 0.000 0.433 104 L N -0.673 120.542 121.223 -0.012 0.000 2.769 104 L HA 0.109 4.449 4.340 -0.001 0.000 0.240 104 L C 2.242 179.118 176.870 0.010 0.000 1.163 104 L CA -0.211 54.639 54.840 0.016 0.000 0.962 104 L CB -0.144 41.933 42.059 0.031 0.000 1.258 104 L HN 0.252 nan 8.230 nan 0.000 0.513 105 R N -0.174 120.331 120.500 0.007 0.000 2.159 105 R HA -0.153 4.187 4.340 -0.001 0.000 0.237 105 R C 0.707 177.009 176.300 0.004 0.000 1.131 105 R CA 1.790 57.895 56.100 0.008 0.000 0.982 105 R CB -0.574 29.734 30.300 0.013 0.000 0.868 105 R HN 0.411 nan 8.270 nan 0.000 0.453 106 N N 0.092 118.796 118.700 0.006 0.000 2.268 106 N HA 0.237 4.976 4.740 -0.001 0.000 0.204 106 N C -0.650 174.850 175.510 -0.016 0.000 1.124 106 N CA -0.230 52.820 53.050 0.001 0.000 0.838 106 N CB 0.413 38.908 38.487 0.014 0.000 0.994 106 N HN 0.085 nan 8.380 nan 0.000 0.489 107 L N -0.484 120.726 121.223 -0.022 0.000 2.333 107 L HA 0.507 4.847 4.340 -0.001 0.000 0.263 107 L C -0.740 176.098 176.870 -0.053 0.000 1.014 107 L CA -1.142 53.663 54.840 -0.057 0.000 0.820 107 L CB 2.133 44.151 42.059 -0.068 0.000 1.352 107 L HN -0.018 nan 8.230 nan 0.000 0.421 108 C N 2.371 121.624 119.300 -0.078 0.000 2.295 108 C HA 0.769 5.229 4.460 -0.001 0.000 0.331 108 C C -0.234 174.770 174.990 0.024 0.000 1.280 108 C CA -0.325 58.675 59.018 -0.030 0.000 1.746 108 C CB 0.316 28.015 27.740 -0.068 0.000 2.328 108 C HN 0.503 nan 8.230 nan 0.000 0.521 109 V N 7.438 127.388 119.914 0.061 0.000 2.487 109 V HA 0.469 4.589 4.120 -0.001 0.000 0.298 109 V C -0.329 175.820 176.094 0.093 0.000 1.028 109 V CA -0.522 61.813 62.300 0.057 0.000 0.860 109 V CB 1.432 33.275 31.823 0.033 0.000 0.991 109 V HN 0.809 nan 8.190 nan 0.000 0.427 110 L N 4.882 126.111 121.223 0.009 0.000 2.282 110 L HA 0.872 5.212 4.340 -0.001 0.000 0.288 110 L C 0.259 177.086 176.870 -0.071 0.000 1.033 110 L CA -0.128 54.637 54.840 -0.124 0.000 0.807 110 L CB 1.239 42.953 42.059 -0.576 0.000 1.209 110 L HN 0.756 nan 8.230 nan 0.000 0.423 111 A N 5.595 128.402 122.820 -0.020 0.000 2.258 111 A HA 0.712 5.031 4.320 -0.001 0.000 0.316 111 A C -1.099 176.357 177.584 -0.213 0.000 1.279 111 A CA -0.501 51.468 52.037 -0.115 0.000 0.876 111 A CB 0.726 19.776 19.000 0.084 0.000 1.170 111 A HN 0.517 nan 8.150 nan 0.000 0.520 112 V N 5.661 125.361 119.914 -0.357 0.000 2.378 112 V HA 0.437 4.556 4.120 -0.001 0.000 0.288 112 V C -2.272 173.679 176.094 -0.238 0.000 1.016 112 V CA -1.610 60.557 62.300 -0.221 0.000 0.840 112 V CB 1.694 33.385 31.823 -0.219 0.000 0.994 112 V HN 0.838 nan 8.190 nan 0.000 0.431 113 P HA 0.346 nan 4.420 nan 0.000 0.278 113 P C -0.830 176.458 177.300 -0.020 0.000 1.238 113 P CA -0.531 62.519 63.100 -0.083 0.000 0.794 113 P CB 1.004 32.677 31.700 -0.044 0.000 0.955 114 M N 2.332 121.956 119.600 0.039 0.000 2.069 114 M HA 0.300 4.779 4.480 -0.001 0.000 0.349 114 M C -0.576 175.776 176.300 0.086 0.000 1.194 114 M CA -0.484 54.864 55.300 0.080 0.000 1.081 114 M CB 0.807 33.496 32.600 0.148 0.000 1.500 114 M HN 0.037 nan 8.290 nan 0.000 0.438 115 V N 4.151 124.102 119.914 0.061 0.000 2.604 115 V HA 0.558 4.677 4.120 -0.001 0.000 0.305 115 V C -0.349 175.777 176.094 0.054 0.000 1.043 115 V CA -0.840 61.491 62.300 0.052 0.000 0.888 115 V CB 2.336 34.179 31.823 0.034 0.000 0.995 115 V HN 0.531 nan 8.190 nan 0.000 0.429 116 V N 4.974 124.920 119.914 0.053 0.000 2.407 116 V HA 0.499 4.618 4.120 -0.001 0.000 0.291 116 V C 0.407 176.527 176.094 0.043 0.000 1.018 116 V CA -0.906 61.426 62.300 0.053 0.000 0.842 116 V CB 1.162 33.020 31.823 0.059 0.000 0.996 116 V HN 0.912 nan 8.190 nan 0.000 0.426 117 R N 3.632 124.156 120.500 0.040 0.000 3.158 117 R HA -0.249 4.091 4.340 -0.001 0.000 0.244 117 R C 1.157 177.472 176.300 0.027 0.000 0.900 117 R CA 0.852 56.971 56.100 0.033 0.000 0.618 117 R CB -1.711 28.611 30.300 0.036 0.000 1.061 117 R HN 1.407 nan 8.270 nan 0.000 0.471 118 T N -4.834 109.735 114.554 0.024 0.000 7.679 118 T HA -0.370 3.980 4.350 -0.001 0.000 0.300 118 T C 0.179 174.891 174.700 0.020 0.000 2.098 118 T CA 1.908 64.019 62.100 0.019 0.000 3.313 118 T CB -0.752 68.125 68.868 0.015 0.000 1.898 118 T HN 0.707 nan 8.240 nan 0.000 1.144 119 Q N 1.025 120.842 119.800 0.028 0.000 2.274 119 Q HA 0.591 4.931 4.340 -0.001 0.000 0.256 119 Q C -0.439 175.587 176.000 0.044 0.000 0.927 119 Q CA -0.704 55.121 55.803 0.036 0.000 0.939 119 Q CB 1.495 30.255 28.738 0.038 0.000 1.201 119 Q HN 0.480 nan 8.270 nan 0.000 0.426 120 V N 7.208 127.141 119.914 0.030 0.000 2.432 120 V HA 0.076 4.196 4.120 -0.001 0.000 0.271 120 V C 0.930 177.101 176.094 0.127 0.000 1.046 120 V CA 0.139 62.454 62.300 0.024 0.000 0.945 120 V CB 0.639 32.397 31.823 -0.108 0.000 0.992 120 V HN 0.857 nan 8.190 nan 0.000 0.471 121 I N 1.827 122.503 120.570 0.177 0.000 4.082 121 I HA 0.738 4.908 4.170 -0.001 0.000 0.337 121 I C 0.682 177.037 176.117 0.396 0.000 1.352 121 I CA 0.276 61.725 61.300 0.248 0.000 1.097 121 I CB 0.557 38.648 38.000 0.151 0.000 1.048 121 I HN 0.651 nan 8.210 nan 0.000 0.393 122 G N 0.954 110.004 108.800 0.417 0.000 2.340 122 G HA2 0.683 4.642 3.960 -0.001 0.000 0.299 122 G HA3 0.683 4.642 3.960 -0.001 0.000 0.299 122 G C -2.127 173.020 174.900 0.412 0.000 1.291 122 G CA -0.179 45.250 45.100 0.550 0.000 0.841 122 G HN 0.488 nan 8.290 nan 0.000 0.500 123 A N -1.324 121.653 122.820 0.262 0.000 2.594 123 A HA 0.827 5.146 4.320 -0.001 0.000 0.295 123 A C -1.431 176.033 177.584 -0.201 0.000 1.071 123 A CA -0.506 51.440 52.037 -0.153 0.000 0.685 123 A CB 1.914 20.558 19.000 -0.592 0.000 1.285 123 A HN 1.705 nan 8.150 nan 0.000 0.405 124 V N 1.428 121.112 119.914 -0.385 0.000 2.444 124 V HA 0.557 4.676 4.120 -0.001 0.000 0.294 124 V C -1.255 174.556 176.094 -0.472 0.000 1.022 124 V CA -0.254 61.890 62.300 -0.260 0.000 0.850 124 V CB 0.912 32.655 31.823 -0.133 0.000 0.992 124 V HN 0.664 nan 8.190 nan 0.000 0.426 125 F N 4.646 124.657 119.950 0.103 0.000 2.436 125 F HA 0.739 5.266 4.527 0.000 0.000 0.340 125 F C 0.261 176.094 175.800 0.054 0.000 1.113 125 F CA -0.578 57.467 58.000 0.075 0.000 1.022 125 F CB 1.709 40.833 39.000 0.206 0.000 1.128 125 F HN 0.250 nan 8.300 nan 0.000 0.466 126 M N 3.199 122.805 119.600 0.011 0.000 2.326 126 M HA 0.735 5.214 4.480 -0.001 0.000 0.306 126 M C -0.839 175.339 176.300 -0.204 0.000 1.054 126 M CA -0.675 54.545 55.300 -0.134 0.000 0.922 126 M CB 2.361 34.781 32.600 -0.300 0.000 1.632 126 M HN 0.659 nan 8.290 nan 0.000 0.436 127 A N 3.140 125.678 122.820 -0.471 0.000 2.374 127 A HA 0.954 5.273 4.320 -0.001 0.000 0.317 127 A C -0.870 176.490 177.584 -0.373 0.000 1.094 127 A CA -0.735 50.925 52.037 -0.630 0.000 0.765 127 A CB 1.571 19.523 19.000 -1.746 0.000 1.268 127 A HN 0.934 nan 8.150 nan 0.000 0.438 128 R N -0.306 120.019 120.500 -0.292 0.000 2.888 128 R HA 0.650 4.989 4.340 -0.001 0.000 0.264 128 R C -0.310 175.855 176.300 -0.226 0.000 1.045 128 R CA -0.503 55.421 56.100 -0.294 0.000 0.962 128 R CB 1.876 31.926 30.300 -0.417 0.000 1.210 128 R HN 0.849 nan 8.270 nan 0.000 0.479 129 T N -1.276 113.177 114.554 -0.168 0.000 2.918 129 T HA 0.148 4.498 4.350 -0.001 0.000 0.302 129 T C 0.994 175.626 174.700 -0.114 0.000 1.045 129 T CA -0.525 61.509 62.100 -0.110 0.000 1.114 129 T CB 1.001 69.826 68.868 -0.070 0.000 0.965 129 T HN 0.495 nan 8.240 nan 0.000 0.540 130 R N 0.581 121.033 120.500 -0.080 0.000 2.241 130 R HA -0.060 4.279 4.340 -0.001 0.000 0.224 130 R C 0.972 177.231 176.300 -0.068 0.000 1.101 130 R CA 0.957 57.014 56.100 -0.070 0.000 0.995 130 R CB -0.116 30.158 30.300 -0.044 0.000 0.870 130 R HN 0.659 nan 8.270 nan 0.000 0.463 131 D N -0.032 120.329 120.400 -0.064 0.000 2.355 131 D HA 0.017 4.656 4.640 -0.001 0.000 0.218 131 D C 0.049 176.306 176.300 -0.071 0.000 1.004 131 D CA 0.672 54.638 54.000 -0.056 0.000 0.880 131 D CB 0.109 40.883 40.800 -0.043 0.000 0.911 131 D HN 0.103 nan 8.370 nan 0.000 0.528 132 N N 0.293 118.933 118.700 -0.101 0.000 2.471 132 N HA 0.356 5.096 4.740 -0.001 0.000 0.288 132 N C -2.510 172.912 175.510 -0.147 0.000 1.220 132 N CA -1.393 51.585 53.050 -0.121 0.000 0.893 132 N CB 0.772 39.173 38.487 -0.144 0.000 1.256 132 N HN -0.220 nan 8.380 nan 0.000 0.534 133 P HA 0.193 nan 4.420 nan 0.000 0.268 133 P C -2.201 174.959 177.300 -0.233 0.000 1.204 133 P CA -0.563 62.448 63.100 -0.148 0.000 0.768 133 P CB -0.181 31.445 31.700 -0.122 0.000 0.842 134 P HA 0.039 nan 4.420 nan 0.000 0.271 134 P C -0.407 176.745 177.300 -0.247 0.000 1.244 134 P CA -0.057 62.904 63.100 -0.231 0.000 0.793 134 P CB 0.373 32.031 31.700 -0.071 0.000 0.984 135 F N -0.030 119.893 119.950 -0.046 0.000 2.529 135 F HA 0.095 4.621 4.527 -0.002 0.000 0.365 135 F C 1.769 177.550 175.800 -0.031 0.000 1.102 135 F CA 0.451 58.423 58.000 -0.046 0.000 1.271 135 F CB -0.125 38.840 39.000 -0.057 0.000 1.120 135 F HN 0.219 nan 8.300 nan 0.000 0.579 136 S N 0.751 116.532 115.700 0.136 0.000 2.713 136 S HA 0.283 4.752 4.470 -0.001 0.000 0.283 136 S C 0.545 175.187 174.600 0.069 0.000 1.161 136 S CA -0.844 57.400 58.200 0.073 0.000 0.999 136 S CB 1.374 64.595 63.200 0.034 0.000 1.039 136 S HN 0.551 nan 8.310 nan 0.000 0.548 137 D N 1.112 121.542 120.400 0.050 0.000 2.144 137 D HA 0.012 4.651 4.640 -0.001 0.000 0.199 137 D C 2.155 178.465 176.300 0.016 0.000 0.984 137 D CA 1.752 55.776 54.000 0.039 0.000 0.834 137 D CB -0.767 40.056 40.800 0.039 0.000 0.955 137 D HN 0.679 nan 8.370 nan 0.000 0.465 138 A N 0.838 123.667 122.820 0.016 0.000 1.902 138 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 138 A C 2.062 179.646 177.584 0.001 0.000 1.181 138 A CA 1.537 53.578 52.037 0.006 0.000 0.623 138 A CB -0.521 18.483 19.000 0.007 0.000 0.818 138 A HN 0.210 nan 8.150 nan 0.000 0.443 139 E N -0.626 119.585 120.200 0.019 0.000 2.072 139 E HA -0.150 4.199 4.350 -0.001 0.000 0.191 139 E C 2.254 178.831 176.600 -0.039 0.000 0.985 139 E CA 1.712 58.127 56.400 0.025 0.000 0.801 139 E CB -0.352 29.415 29.700 0.111 0.000 0.750 139 E HN 0.850 nan 8.360 nan 0.000 0.452 140 T N -0.826 113.683 114.554 -0.074 0.000 2.915 140 T HA -0.006 4.344 4.350 -0.001 0.000 0.269 140 T C 2.048 176.639 174.700 -0.180 0.000 1.071 140 T CA 0.879 62.847 62.100 -0.219 0.000 1.132 140 T CB -0.131 68.520 68.868 -0.362 0.000 0.878 140 T HN 0.146 nan 8.240 nan 0.000 0.479 141 A N 1.530 124.297 122.820 -0.088 0.000 1.933 141 A HA 0.124 4.443 4.320 -0.001 0.000 0.218 141 A C 2.350 179.902 177.584 -0.053 0.000 1.175 141 A CA 1.281 53.285 52.037 -0.055 0.000 0.628 141 A CB -0.795 18.191 19.000 -0.024 0.000 0.814 141 A HN 0.585 nan 8.150 nan 0.000 0.444 142 I N -0.416 120.124 120.570 -0.051 0.000 2.202 142 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 142 I C 2.301 178.384 176.117 -0.058 0.000 1.091 142 I CA 1.292 62.566 61.300 -0.043 0.000 1.368 142 I CB -0.304 37.677 38.000 -0.030 0.000 1.058 142 I HN 0.299 nan 8.210 nan 0.000 0.410 143 I N 0.312 120.829 120.570 -0.090 0.000 2.163 143 I HA -0.345 3.825 4.170 -0.001 0.000 0.243 143 I C 2.799 178.856 176.117 -0.101 0.000 1.085 143 I CA 1.410 62.641 61.300 -0.115 0.000 1.347 143 I CB -0.478 37.405 38.000 -0.196 0.000 1.044 143 I HN 0.209 nan 8.210 nan 0.000 0.408 144 R N 0.970 121.403 120.500 -0.113 0.000 2.083 144 R HA -0.221 4.118 4.340 -0.001 0.000 0.237 144 R C 1.897 178.184 176.300 -0.022 0.000 1.137 144 R CA 2.196 58.254 56.100 -0.069 0.000 0.951 144 R CB -0.278 29.986 30.300 -0.059 0.000 0.851 144 R HN 0.324 nan 8.270 nan 0.000 0.434 145 D N 0.623 121.012 120.400 -0.019 0.000 2.104 145 D HA -0.178 4.462 4.640 -0.001 0.000 0.194 145 D C 2.053 178.366 176.300 0.021 0.000 0.994 145 D CA 1.293 55.295 54.000 0.003 0.000 0.830 145 D CB -0.248 40.546 40.800 -0.010 0.000 0.959 145 D HN 0.280 nan 8.370 nan 0.000 0.452 146 L N 0.296 121.519 121.223 -0.000 0.000 2.027 146 L HA -0.129 4.211 4.340 -0.001 0.000 0.206 146 L C 2.591 179.498 176.870 0.062 0.000 1.074 146 L CA 0.568 55.416 54.840 0.013 0.000 0.745 146 L CB -0.326 41.726 42.059 -0.012 0.000 0.898 146 L HN -0.066 nan 8.230 nan 0.000 0.433 147 V N -1.187 118.745 119.914 0.030 0.000 2.427 147 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 147 V C 2.680 178.816 176.094 0.070 0.000 1.051 147 V CA 1.918 64.242 62.300 0.041 0.000 1.048 147 V CB -0.278 31.541 31.823 -0.007 0.000 0.666 147 V HN 0.437 nan 8.190 nan 0.000 0.456 148 S N -1.086 114.653 115.700 0.065 0.000 2.368 148 S HA -0.277 4.192 4.470 -0.001 0.000 0.225 148 S C 2.133 176.791 174.600 0.096 0.000 1.030 148 S CA 1.785 60.028 58.200 0.072 0.000 0.999 148 S CB -0.508 62.727 63.200 0.059 0.000 0.844 148 S HN 0.787 nan 8.310 nan 0.000 0.459 149 H N 1.132 120.216 119.070 0.024 0.000 2.290 149 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 149 H C 2.254 177.607 175.328 0.041 0.000 1.087 149 H CA 1.926 57.989 56.048 0.025 0.000 1.291 149 H CB -0.758 29.013 29.762 0.016 0.000 1.369 149 H HN 0.481 nan 8.280 nan 0.000 0.492 150 A N 1.359 124.285 122.820 0.176 0.000 1.883 150 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 150 A C 2.787 180.411 177.584 0.066 0.000 1.186 150 A CA 2.160 54.272 52.037 0.126 0.000 0.624 150 A CB -1.221 17.877 19.000 0.164 0.000 0.822 150 A HN 0.624 nan 8.150 nan 0.000 0.444 151 A N -0.525 122.344 122.820 0.081 0.000 1.917 151 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 151 A C 2.173 179.794 177.584 0.062 0.000 1.182 151 A CA 1.923 54.012 52.037 0.088 0.000 0.633 151 A CB -0.650 18.402 19.000 0.087 0.000 0.819 151 A HN 0.789 nan 8.150 nan 0.000 0.448 152 L N -0.106 121.131 121.223 0.024 0.000 2.056 152 L HA -0.075 4.265 4.340 -0.001 0.000 0.207 152 L C 2.353 179.253 176.870 0.051 0.000 1.078 152 L CA 1.909 56.778 54.840 0.047 0.000 0.749 152 L CB -0.430 41.626 42.059 -0.005 0.000 0.901 152 L HN 0.159 nan 8.230 nan 0.000 0.433 153 V N -1.362 118.506 119.914 -0.076 0.000 2.358 153 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 153 V C 2.498 178.617 176.094 0.043 0.000 1.047 153 V CA 1.581 63.845 62.300 -0.060 0.000 1.035 153 V CB -0.710 31.021 31.823 -0.154 0.000 0.658 153 V HN 0.320 nan 8.190 nan 0.000 0.452 154 V N 1.314 121.253 119.914 0.041 0.000 2.343 154 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 154 V C 2.801 178.890 176.094 -0.007 0.000 1.051 154 V CA 2.361 64.680 62.300 0.031 0.000 1.036 154 V CB -0.793 31.077 31.823 0.077 0.000 0.654 154 V HN 0.780 nan 8.190 nan 0.000 0.451 155 S N -1.027 114.689 115.700 0.026 0.000 2.382 155 S HA -0.270 4.199 4.470 -0.001 0.000 0.228 155 S C 1.934 176.506 174.600 -0.046 0.000 1.027 155 S CA 1.561 59.747 58.200 -0.023 0.000 0.991 155 S CB -0.756 62.447 63.200 0.005 0.000 0.823 155 S HN 0.714 nan 8.310 nan 0.000 0.469 156 H N 1.362 120.434 119.070 0.004 0.000 2.353 156 H HA 0.036 4.594 4.556 0.003 0.000 0.300 156 H C 2.257 177.634 175.328 0.082 0.000 1.090 156 H CA 1.933 58.056 56.048 0.125 0.000 1.327 156 H CB -0.205 29.665 29.762 0.181 0.000 1.383 156 H HN 0.492 nan 8.280 nan 0.000 0.508 157 M N 0.356 120.036 119.600 0.134 0.000 2.117 157 M HA -0.187 4.293 4.480 -0.001 0.000 0.262 157 M C 2.347 178.623 176.300 -0.040 0.000 1.065 157 M CA 1.542 56.879 55.300 0.061 0.000 1.114 157 M CB -0.368 32.255 32.600 0.038 0.000 1.361 157 M HN 0.217 nan 8.290 nan 0.000 0.408 158 Q N 0.166 119.899 119.800 -0.113 0.000 2.124 158 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 158 Q C 2.102 177.967 176.000 -0.226 0.000 0.977 158 Q CA 1.132 56.828 55.803 -0.178 0.000 0.850 158 Q CB -0.143 28.457 28.738 -0.229 0.000 0.901 158 Q HN 0.341 nan 8.270 nan 0.000 0.429 159 L N -1.066 119.945 121.223 -0.354 0.000 2.095 159 L HA -0.044 4.295 4.340 -0.001 0.000 0.204 159 L C 1.227 177.735 176.870 -0.605 0.000 1.080 159 L CA 1.738 56.206 54.840 -0.621 0.000 0.759 159 L CB -0.019 41.382 42.059 -1.097 0.000 0.914 159 L HN 0.114 nan 8.230 nan 0.000 0.439 160 F N -1.918 117.999 119.950 -0.056 0.000 2.727 160 F HA 0.194 4.720 4.527 -0.001 0.000 0.302 160 F C 1.795 177.585 175.800 -0.015 0.000 1.107 160 F CA -0.155 57.825 58.000 -0.033 0.000 1.277 160 F CB -0.056 38.932 39.000 -0.019 0.000 1.079 160 F HN 0.036 nan 8.300 nan 0.000 0.594 161 D N -0.515 119.955 120.400 0.116 0.000 2.597 161 D HA 0.061 4.700 4.640 -0.001 0.000 0.261 161 D C 0.816 177.132 176.300 0.026 0.000 1.023 161 D CA 0.373 54.418 54.000 0.076 0.000 0.927 161 D CB 0.200 41.046 40.800 0.077 0.000 1.168 161 D HN 0.206 nan 8.370 nan 0.000 0.491 162 E N 0.000 120.195 120.200 -0.008 0.000 2.725 162 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 162 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 162 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440