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 1zr4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALFGYARVS TSQQSLDIQV RALKDAGVKA NRIFTDKASG SSSDRKGLDL DATA SEQUENCE LRMKVKEGDV ILVKKLDRLG RDTADMIQLI KEFDAQGVSI RFIDDGISTD DATA SEQUENCE SYIGKMVVTI LSAVAQAERQ RILQRTNEGR QEAMAKGVVF GRKRKIDRDA DATA SEQUENCE VLNMWQQGLG ASHISKTMNI ARSTVYKVIN ESN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 A N 2.479 125.280 122.820 -0.031 0.000 2.671 2 A HA 0.602 4.927 4.320 0.009 0.000 0.306 2 A C -0.325 177.167 177.584 -0.154 0.000 1.473 2 A CA -0.122 51.864 52.037 -0.084 0.000 1.155 2 A CB -0.452 18.547 19.000 -0.002 0.000 1.123 2 A HN 0.285 nan 8.150 nan 0.000 0.545 3 L N 2.180 123.255 121.223 -0.247 0.000 2.397 3 L HA 0.538 4.883 4.340 0.009 0.000 0.271 3 L C -0.315 176.292 176.870 -0.438 0.000 1.148 3 L CA 0.889 55.606 54.840 -0.204 0.000 0.825 3 L CB 0.435 42.415 42.059 -0.132 0.000 1.117 3 L HN 0.610 nan 8.230 nan 0.000 0.456 4 F N 0.164 120.090 119.950 -0.039 0.000 2.613 4 F HA 0.736 5.267 4.527 0.006 0.000 0.314 4 F C 0.550 176.356 175.800 0.009 0.000 1.075 4 F CA -0.658 57.337 58.000 -0.009 0.000 0.945 4 F CB 2.140 41.095 39.000 -0.075 0.000 1.310 4 F HN 0.435 nan 8.300 nan 0.000 0.467 5 G N 0.132 109.110 108.800 0.297 0.000 2.537 5 G HA2 0.602 4.567 3.960 0.009 0.000 0.308 5 G HA3 0.602 4.567 3.960 0.009 0.000 0.308 5 G C -2.544 172.532 174.900 0.294 0.000 1.237 5 G CA -0.797 44.432 45.100 0.215 0.000 0.968 5 G HN 0.635 nan 8.290 nan 0.000 0.481 6 Y N -0.263 120.097 120.300 0.101 0.000 2.390 6 Y HA 0.553 5.108 4.550 0.009 0.000 0.324 6 Y C -0.608 175.344 175.900 0.086 0.000 1.151 6 Y CA -0.672 57.492 58.100 0.107 0.000 1.053 6 Y CB 1.767 40.265 38.460 0.064 0.000 1.277 6 Y HN 0.926 nan 8.280 nan 0.000 0.432 7 A N 6.190 129.085 122.820 0.124 0.000 2.498 7 A HA 0.955 5.280 4.320 0.009 0.000 0.298 7 A C -1.610 176.049 177.584 0.124 0.000 1.075 7 A CA -0.861 51.282 52.037 0.177 0.000 0.714 7 A CB 2.362 21.405 19.000 0.072 0.000 1.299 7 A HN 0.756 nan 8.150 nan 0.000 0.407 8 R N -0.033 120.581 120.500 0.190 0.000 2.680 8 R HA 0.654 4.999 4.340 0.009 0.000 0.269 8 R C -2.351 174.020 176.300 0.118 0.000 1.026 8 R CA -0.436 55.774 56.100 0.183 0.000 0.889 8 R CB 2.357 32.852 30.300 0.326 0.000 1.241 8 R HN 1.019 nan 8.270 nan 0.000 0.463 9 V N 1.863 121.829 119.914 0.088 0.000 2.932 9 V HA 0.464 4.590 4.120 0.009 0.000 0.307 9 V C -0.344 175.783 176.094 0.056 0.000 1.147 9 V CA 0.078 62.416 62.300 0.064 0.000 0.951 9 V CB 2.295 34.145 31.823 0.046 0.000 1.031 9 V HN 0.985 nan 8.190 nan 0.000 0.426 10 S N 2.339 118.068 115.700 0.047 0.000 2.687 10 S HA 0.373 4.848 4.470 0.009 0.000 0.247 10 S C 0.410 175.029 174.600 0.031 0.000 1.050 10 S CA 0.287 58.511 58.200 0.040 0.000 1.063 10 S CB 0.536 63.760 63.200 0.041 0.000 1.039 10 S HN 0.852 nan 8.310 nan 0.000 0.580 11 T N 1.076 115.648 114.554 0.030 0.000 2.804 11 T HA 0.448 4.803 4.350 0.009 0.000 0.290 11 T C 0.848 175.561 174.700 0.023 0.000 1.099 11 T CA -0.261 61.854 62.100 0.025 0.000 1.011 11 T CB 1.485 70.368 68.868 0.025 0.000 1.291 11 T HN 0.012 nan 8.240 nan 0.000 0.523 12 S N 0.556 116.268 115.700 0.020 0.000 2.413 12 S HA -0.233 4.242 4.470 0.009 0.000 0.237 12 S C 1.377 175.987 174.600 0.017 0.000 1.044 12 S CA 1.350 59.561 58.200 0.018 0.000 1.024 12 S CB -0.551 62.659 63.200 0.016 0.000 0.829 12 S HN 0.751 nan 8.310 nan 0.000 0.475 13 Q N 1.826 121.638 119.800 0.019 0.000 3.151 13 Q HA 0.023 4.368 4.340 0.009 0.000 0.277 13 Q C -0.120 175.893 176.000 0.022 0.000 1.343 13 Q CA -0.103 55.712 55.803 0.020 0.000 0.925 13 Q CB -0.460 28.291 28.738 0.021 0.000 1.771 13 Q HN 0.503 nan 8.270 nan 0.000 0.514 14 Q N 0.927 120.739 119.800 0.019 0.000 2.600 14 Q HA 0.020 4.365 4.340 0.009 0.000 0.276 14 Q C 0.120 176.130 176.000 0.017 0.000 1.006 14 Q CA 0.034 55.848 55.803 0.019 0.000 0.942 14 Q CB 0.161 28.907 28.738 0.014 0.000 1.383 14 Q HN 0.539 nan 8.270 nan 0.000 0.414 15 S N -0.432 115.280 115.700 0.020 0.000 3.048 15 S HA -0.026 4.449 4.470 0.009 0.000 0.254 15 S C 1.215 175.829 174.600 0.023 0.000 1.084 15 S CA -0.197 58.015 58.200 0.020 0.000 1.195 15 S CB -0.151 63.061 63.200 0.021 0.000 0.870 15 S HN 0.419 nan 8.310 nan 0.000 0.483 16 L N 1.759 122.994 121.223 0.021 0.000 2.137 16 L HA -0.185 4.160 4.340 0.009 0.000 0.213 16 L C 1.544 178.424 176.870 0.016 0.000 1.085 16 L CA 1.895 56.747 54.840 0.020 0.000 0.760 16 L CB -0.602 41.463 42.059 0.009 0.000 0.893 16 L HN 0.237 nan 8.230 nan 0.000 0.434 17 D N -0.346 120.060 120.400 0.011 0.000 2.104 17 D HA -0.218 4.427 4.640 0.009 0.000 0.194 17 D C 2.311 178.619 176.300 0.014 0.000 0.994 17 D CA 1.910 55.916 54.000 0.009 0.000 0.830 17 D CB -0.236 40.567 40.800 0.005 0.000 0.959 17 D HN 0.433 nan 8.370 nan 0.000 0.452 18 I N 0.782 121.363 120.570 0.019 0.000 2.335 18 I HA -0.283 3.892 4.170 0.009 0.000 0.251 18 I C 2.466 178.601 176.117 0.030 0.000 1.129 18 I CA 1.073 62.387 61.300 0.022 0.000 1.402 18 I CB -0.232 37.782 38.000 0.023 0.000 1.069 18 I HN 0.053 nan 8.210 nan 0.000 0.424 19 Q N 0.144 119.966 119.800 0.036 0.000 2.016 19 Q HA -0.147 4.198 4.340 0.009 0.000 0.200 19 Q C 2.447 178.472 176.000 0.043 0.000 0.978 19 Q CA 1.588 57.420 55.803 0.049 0.000 0.833 19 Q CB -0.086 28.689 28.738 0.063 0.000 0.895 19 Q HN 0.393 nan 8.270 nan 0.000 0.427 20 V N 0.785 120.717 119.914 0.030 0.000 2.515 20 V HA -0.242 3.883 4.120 0.009 0.000 0.250 20 V C 2.115 178.220 176.094 0.018 0.000 1.058 20 V CA 1.660 63.973 62.300 0.022 0.000 1.064 20 V CB -0.546 31.281 31.823 0.007 0.000 0.675 20 V HN 0.254 nan 8.190 nan 0.000 0.461 21 R N 0.419 120.928 120.500 0.016 0.000 2.073 21 R HA -0.089 4.256 4.340 0.009 0.000 0.234 21 R C 2.526 178.836 176.300 0.017 0.000 1.134 21 R CA 1.504 57.612 56.100 0.013 0.000 0.952 21 R CB -0.717 29.590 30.300 0.011 0.000 0.850 21 R HN 0.516 nan 8.270 nan 0.000 0.433 22 A N 1.142 123.976 122.820 0.024 0.000 1.917 22 A HA -0.195 4.130 4.320 0.009 0.000 0.219 22 A C 2.153 179.755 177.584 0.029 0.000 1.182 22 A CA 1.403 53.457 52.037 0.029 0.000 0.633 22 A CB -0.668 18.355 19.000 0.039 0.000 0.819 22 A HN 0.224 nan 8.150 nan 0.000 0.448 23 L N -1.056 120.187 121.223 0.033 0.000 2.046 23 L HA -0.194 4.151 4.340 0.009 0.000 0.208 23 L C 2.633 179.513 176.870 0.017 0.000 1.077 23 L CA 1.757 56.616 54.840 0.032 0.000 0.747 23 L CB -0.377 41.709 42.059 0.045 0.000 0.896 23 L HN 0.380 nan 8.230 nan 0.000 0.432 24 K N -0.391 120.016 120.400 0.011 0.000 2.155 24 K HA -0.123 4.202 4.320 0.009 0.000 0.203 24 K C 1.542 178.142 176.600 -0.001 0.000 1.052 24 K CA 1.026 57.313 56.287 0.001 0.000 0.948 24 K CB -0.093 32.406 32.500 -0.002 0.000 0.728 24 K HN 0.224 nan 8.250 nan 0.000 0.448 25 D N 0.858 121.260 120.400 0.004 0.000 2.263 25 D HA -0.121 4.524 4.640 0.009 0.000 0.208 25 D C 1.243 177.544 176.300 0.002 0.000 0.971 25 D CA 0.820 54.822 54.000 0.004 0.000 0.867 25 D CB 0.040 40.845 40.800 0.008 0.000 0.929 25 D HN 0.195 nan 8.370 nan 0.000 0.492 26 A N -0.825 121.997 122.820 0.003 0.000 2.345 26 A HA 0.515 4.840 4.320 0.009 0.000 0.225 26 A C 1.674 179.252 177.584 -0.009 0.000 1.243 26 A CA 0.699 52.736 52.037 0.000 0.000 0.875 26 A CB -0.022 18.982 19.000 0.006 0.000 0.929 26 A HN 0.194 nan 8.150 nan 0.000 0.502 27 G N -1.415 107.377 108.800 -0.013 0.000 2.157 27 G HA2 -0.193 3.772 3.960 0.009 0.000 0.239 27 G HA3 -0.193 3.772 3.960 0.009 0.000 0.239 27 G C 0.143 175.022 174.900 -0.037 0.000 0.982 27 G CA 0.054 45.139 45.100 -0.024 0.000 0.650 27 G HN 0.778 nan 8.290 nan 0.000 0.527 28 V N 1.722 121.619 119.914 -0.029 0.000 2.583 28 V HA 0.434 4.559 4.120 0.009 0.000 0.287 28 V C 0.745 176.817 176.094 -0.036 0.000 1.051 28 V CA -0.200 62.077 62.300 -0.039 0.000 1.010 28 V CB 1.430 33.249 31.823 -0.007 0.000 0.988 28 V HN 0.313 nan 8.190 nan 0.000 0.478 29 K N 2.899 123.265 120.400 -0.057 0.000 2.123 29 K HA 0.617 4.942 4.320 0.009 0.000 0.248 29 K C 1.185 177.762 176.600 -0.037 0.000 0.969 29 K CA -0.203 56.056 56.287 -0.047 0.000 0.882 29 K CB 1.651 34.117 32.500 -0.057 0.000 1.080 29 K HN 0.637 nan 8.250 nan 0.000 0.441 30 A N 1.655 124.454 122.820 -0.035 0.000 1.940 30 A HA -0.253 4.072 4.320 0.009 0.000 0.219 30 A C 1.902 179.454 177.584 -0.054 0.000 1.176 30 A CA 1.885 53.898 52.037 -0.041 0.000 0.631 30 A CB -0.698 18.276 19.000 -0.043 0.000 0.814 30 A HN 0.897 nan 8.150 nan 0.000 0.446 31 N N 0.271 118.942 118.700 -0.048 0.000 2.200 31 N HA -0.236 4.510 4.740 0.009 0.000 0.199 31 N C 0.996 176.502 175.510 -0.006 0.000 0.987 31 N CA 2.041 55.066 53.050 -0.041 0.000 0.908 31 N CB -0.203 38.258 38.487 -0.045 0.000 1.035 31 N HN 0.713 nan 8.380 nan 0.000 0.481 32 R N -1.233 119.288 120.500 0.034 0.000 2.615 32 R HA 0.336 4.681 4.340 0.009 0.000 0.448 32 R C -0.390 176.167 176.300 0.428 0.000 1.009 32 R CA -0.258 56.005 56.100 0.271 0.000 1.111 32 R CB 0.209 30.495 30.300 -0.023 0.000 1.461 32 R HN 0.079 nan 8.270 nan 0.000 0.587 33 I N 1.516 122.190 120.570 0.174 0.000 2.396 33 I HA 0.320 4.495 4.170 0.009 0.000 0.292 33 I C -0.614 175.568 176.117 0.109 0.000 0.999 33 I CA -0.623 60.798 61.300 0.201 0.000 1.310 33 I CB 0.771 38.801 38.000 0.051 0.000 1.404 33 I HN -0.105 nan 8.210 nan 0.000 0.496 34 F N 3.499 123.412 119.950 -0.062 0.000 2.493 34 F HA 0.441 4.971 4.527 0.005 0.000 0.329 34 F C 0.398 175.928 175.800 -0.449 0.000 1.126 34 F CA -0.612 57.276 58.000 -0.186 0.000 0.937 34 F CB 1.987 40.909 39.000 -0.131 0.000 1.146 34 F HN 0.239 nan 8.300 nan 0.000 0.442 35 T N 2.347 116.778 114.554 -0.204 0.000 2.918 35 T HA 0.485 4.841 4.350 0.009 0.000 0.286 35 T C -1.446 173.142 174.700 -0.186 0.000 1.026 35 T CA -0.535 61.428 62.100 -0.228 0.000 1.031 35 T CB 1.245 70.037 68.868 -0.127 0.000 1.046 35 T HN 0.403 nan 8.240 nan 0.000 0.479 36 D N 2.050 122.373 120.400 -0.128 0.000 2.764 36 D HA 0.222 4.868 4.640 0.009 0.000 0.227 36 D C -0.950 175.364 176.300 0.023 0.000 1.347 36 D CA -0.495 53.494 54.000 -0.018 0.000 0.953 36 D CB 1.541 42.378 40.800 0.062 0.000 1.476 36 D HN 0.339 nan 8.370 nan 0.000 0.585 37 K N 1.323 121.735 120.400 0.020 0.000 2.296 37 K HA 0.500 4.825 4.320 0.009 0.000 0.257 37 K C 0.025 176.647 176.600 0.035 0.000 1.088 37 K CA -0.540 55.764 56.287 0.027 0.000 0.980 37 K CB 1.335 33.844 32.500 0.014 0.000 1.430 37 K HN 0.321 nan 8.250 nan 0.000 0.441 38 A N 2.089 124.938 122.820 0.049 0.000 2.752 38 A HA -0.039 4.286 4.320 0.009 0.000 0.292 38 A C 1.198 178.802 177.584 0.034 0.000 1.597 38 A CA 0.154 52.220 52.037 0.048 0.000 1.241 38 A CB -0.253 18.782 19.000 0.058 0.000 1.061 38 A HN 0.656 nan 8.150 nan 0.000 0.576 39 S N 2.311 118.028 115.700 0.029 0.000 2.711 39 S HA 0.195 4.670 4.470 0.009 0.000 0.237 39 S C 1.623 176.235 174.600 0.020 0.000 0.971 39 S CA 1.252 59.465 58.200 0.022 0.000 0.964 39 S CB -0.810 62.401 63.200 0.018 0.000 0.775 39 S HN 2.163 nan 8.310 nan 0.000 0.540 40 G N 0.074 108.887 108.800 0.022 0.000 2.143 40 G HA2 -0.224 3.742 3.960 0.009 0.000 0.249 40 G HA3 -0.224 3.742 3.960 0.009 0.000 0.249 40 G C 0.105 175.014 174.900 0.016 0.000 0.981 40 G CA 0.325 45.436 45.100 0.018 0.000 0.665 40 G HN 0.570 nan 8.290 nan 0.000 0.528 41 S N -0.001 115.709 115.700 0.018 0.000 2.585 41 S HA 0.618 5.093 4.470 0.009 0.000 0.277 41 S C 1.680 176.289 174.600 0.015 0.000 1.241 41 S CA 0.199 58.408 58.200 0.015 0.000 1.041 41 S CB 1.645 64.854 63.200 0.015 0.000 0.987 41 S HN 0.515 nan 8.310 nan 0.000 0.512 42 S N 2.168 117.874 115.700 0.011 0.000 2.444 42 S HA -0.221 4.254 4.470 0.009 0.000 0.274 42 S C 0.910 175.518 174.600 0.012 0.000 1.130 42 S CA 2.124 60.330 58.200 0.009 0.000 1.243 42 S CB -0.322 62.882 63.200 0.006 0.000 1.166 42 S HN 1.063 nan 8.310 nan 0.000 0.439 43 S N 0.142 115.851 115.700 0.015 0.000 2.777 43 S HA 0.353 4.828 4.470 0.009 0.000 0.140 43 S C -1.984 172.631 174.600 0.026 0.000 1.233 43 S CA -0.871 57.341 58.200 0.021 0.000 1.157 43 S CB 0.417 63.626 63.200 0.015 0.000 1.600 43 S HN 0.110 nan 8.310 nan 0.000 0.432 44 D N 3.145 123.563 120.400 0.030 0.000 2.638 44 D HA 0.184 4.829 4.640 0.009 0.000 0.245 44 D C 0.489 176.817 176.300 0.048 0.000 1.176 44 D CA -0.348 53.672 54.000 0.034 0.000 0.996 44 D CB 0.336 41.152 40.800 0.027 0.000 1.012 44 D HN 0.606 nan 8.370 nan 0.000 0.515 45 R N 0.821 121.356 120.500 0.059 0.000 2.522 45 R HA 0.307 4.652 4.340 0.009 0.000 0.290 45 R C 0.445 176.801 176.300 0.093 0.000 1.216 45 R CA -0.684 55.470 56.100 0.089 0.000 1.250 45 R CB 0.857 31.223 30.300 0.110 0.000 1.143 45 R HN -0.180 nan 8.270 nan 0.000 0.553 46 K N 1.978 122.427 120.400 0.081 0.000 2.044 46 K HA -0.025 4.300 4.320 0.009 0.000 0.204 46 K C 1.987 178.656 176.600 0.115 0.000 1.049 46 K CA 1.529 57.863 56.287 0.079 0.000 0.945 46 K CB -0.441 32.092 32.500 0.056 0.000 0.724 46 K HN 0.691 nan 8.250 nan 0.000 0.440 47 G N 2.631 111.498 108.800 0.113 0.000 2.586 47 G HA2 -0.298 3.668 3.960 0.009 0.000 0.218 47 G HA3 -0.298 3.668 3.960 0.009 0.000 0.218 47 G C 1.570 176.613 174.900 0.239 0.000 1.216 47 G CA 1.283 46.473 45.100 0.150 0.000 0.786 47 G HN 0.268 nan 8.290 nan 0.000 0.583 48 L N 0.923 122.333 121.223 0.311 0.000 2.013 48 L HA -0.098 4.247 4.340 0.009 0.000 0.212 48 L C 2.121 179.089 176.870 0.164 0.000 1.073 48 L CA 2.708 57.780 54.840 0.386 0.000 0.753 48 L CB -0.861 41.430 42.059 0.387 0.000 0.890 48 L HN 0.158 nan 8.230 nan 0.000 0.432 49 D N -0.835 119.641 120.400 0.126 0.000 2.271 49 D HA -0.189 4.457 4.640 0.009 0.000 0.207 49 D C 2.027 178.364 176.300 0.061 0.000 0.983 49 D CA 1.226 55.269 54.000 0.071 0.000 0.878 49 D CB -0.032 40.805 40.800 0.062 0.000 0.920 49 D HN 0.370 nan 8.370 nan 0.000 0.479 50 L N -0.335 120.946 121.223 0.096 0.000 2.477 50 L HA 0.120 4.466 4.340 0.009 0.000 0.220 50 L C 1.659 178.493 176.870 -0.060 0.000 1.106 50 L CA 0.446 55.353 54.840 0.113 0.000 0.851 50 L CB 0.026 42.251 42.059 0.276 0.000 0.994 50 L HN -0.033 nan 8.230 nan 0.000 0.462 51 L N 0.272 121.353 121.223 -0.237 0.000 2.072 51 L HA -0.081 4.265 4.340 0.009 0.000 0.205 51 L C 2.520 179.161 176.870 -0.382 0.000 1.079 51 L CA 1.567 56.017 54.840 -0.650 0.000 0.752 51 L CB -0.607 41.145 42.059 -0.512 0.000 0.906 51 L HN 0.370 nan 8.230 nan 0.000 0.436 52 R N -1.078 119.360 120.500 -0.104 0.000 2.339 52 R HA -0.015 4.331 4.340 0.009 0.000 0.199 52 R C 1.499 177.776 176.300 -0.039 0.000 1.018 52 R CA 0.916 57.029 56.100 0.022 0.000 1.036 52 R CB -0.580 29.803 30.300 0.138 0.000 0.899 52 R HN 0.402 nan 8.270 nan 0.000 0.473 53 M N 0.204 119.758 119.600 -0.077 0.000 2.501 53 M HA 0.099 4.584 4.480 0.009 0.000 0.261 53 M C 1.856 178.123 176.300 -0.056 0.000 1.129 53 M CA 1.054 56.330 55.300 -0.040 0.000 1.126 53 M CB 0.165 32.764 32.600 -0.001 0.000 1.359 53 M HN 0.071 nan 8.290 nan 0.000 0.471 54 K N 1.032 121.349 120.400 -0.139 0.000 2.370 54 K HA 0.117 4.442 4.320 0.009 0.000 0.194 54 K C 0.382 176.875 176.600 -0.178 0.000 1.070 54 K CA 0.031 56.257 56.287 -0.102 0.000 0.998 54 K CB 0.827 33.323 32.500 -0.007 0.000 0.911 54 K HN 0.219 nan 8.250 nan 0.000 0.533 55 V N 1.448 121.137 119.914 -0.376 0.000 2.614 55 V HA 0.273 4.399 4.120 0.009 0.000 0.291 55 V C -0.658 175.352 176.094 -0.140 0.000 1.049 55 V CA -0.592 61.470 62.300 -0.396 0.000 1.038 55 V CB 0.750 32.198 31.823 -0.625 0.000 0.980 55 V HN 0.177 nan 8.190 nan 0.000 0.481 56 K N 2.043 122.412 120.400 -0.051 0.000 2.482 56 K HA 0.533 4.858 4.320 0.009 0.000 0.257 56 K C -0.463 176.137 176.600 -0.000 0.000 0.969 56 K CA -0.867 55.414 56.287 -0.010 0.000 0.842 56 K CB 2.018 34.528 32.500 0.017 0.000 1.359 56 K HN 0.779 nan 8.250 nan 0.000 0.441 57 E N 0.218 120.421 120.200 0.004 0.000 3.131 57 E HA -0.140 4.215 4.350 0.009 0.000 0.258 57 E C 0.491 177.097 176.600 0.010 0.000 0.901 57 E CA 1.950 58.354 56.400 0.006 0.000 0.964 57 E CB -0.366 29.340 29.700 0.011 0.000 0.903 57 E HN 0.828 nan 8.360 nan 0.000 0.537 58 G N 4.182 112.984 108.800 0.004 0.000 2.561 58 G HA2 -0.216 3.749 3.960 0.009 0.000 0.203 58 G HA3 -0.216 3.749 3.960 0.009 0.000 0.203 58 G C -0.221 174.688 174.900 0.014 0.000 1.101 58 G CA -0.051 45.053 45.100 0.008 0.000 0.711 58 G HN 0.653 nan 8.290 nan 0.000 0.511 59 D N 0.446 120.870 120.400 0.039 0.000 2.364 59 D HA 0.458 5.103 4.640 0.009 0.000 0.236 59 D C 0.360 176.676 176.300 0.027 0.000 1.221 59 D CA 0.588 54.646 54.000 0.096 0.000 0.891 59 D CB 1.441 42.372 40.800 0.219 0.000 1.190 59 D HN 0.507 nan 8.370 nan 0.000 0.449 60 V N 1.440 121.393 119.914 0.065 0.000 2.567 60 V HA 0.295 4.421 4.120 0.009 0.000 0.298 60 V C 0.119 176.223 176.094 0.017 0.000 1.047 60 V CA -0.715 61.575 62.300 -0.015 0.000 0.880 60 V CB 1.391 33.196 31.823 -0.029 0.000 1.009 60 V HN 0.335 nan 8.190 nan 0.000 0.429 61 I N 5.123 125.631 120.570 -0.103 0.000 2.472 61 I HA 0.440 4.615 4.170 0.009 0.000 0.290 61 I C -0.726 175.318 176.117 -0.123 0.000 1.016 61 I CA -0.453 60.793 61.300 -0.090 0.000 1.348 61 I CB 1.447 39.284 38.000 -0.271 0.000 1.417 61 I HN 0.353 nan 8.210 nan 0.000 0.521 62 L N 6.648 127.840 121.223 -0.051 0.000 2.346 62 L HA 0.669 5.014 4.340 0.009 0.000 0.276 62 L C -0.365 176.480 176.870 -0.042 0.000 1.006 62 L CA -0.522 54.269 54.840 -0.080 0.000 0.817 62 L CB 1.925 43.970 42.059 -0.022 0.000 1.272 62 L HN 0.410 nan 8.230 nan 0.000 0.421 63 V N 1.134 120.986 119.914 -0.103 0.000 3.007 63 V HA 0.528 4.653 4.120 0.009 0.000 0.311 63 V C 0.471 176.623 176.094 0.097 0.000 1.120 63 V CA -0.635 61.678 62.300 0.021 0.000 0.980 63 V CB 2.243 34.072 31.823 0.009 0.000 1.033 63 V HN 0.773 nan 8.190 nan 0.000 0.429 64 K N 1.571 122.055 120.400 0.141 0.000 2.021 64 K HA 0.198 4.523 4.320 0.009 0.000 0.205 64 K C 0.547 177.249 176.600 0.169 0.000 1.047 64 K CA 1.035 57.402 56.287 0.134 0.000 0.943 64 K CB 0.121 32.685 32.500 0.106 0.000 0.725 64 K HN 0.764 nan 8.250 nan 0.000 0.439 65 K N -0.021 120.490 120.400 0.186 0.000 2.395 65 K HA 0.220 4.545 4.320 0.009 0.000 0.245 65 K C 1.105 177.821 176.600 0.192 0.000 1.017 65 K CA -0.496 55.883 56.287 0.154 0.000 0.852 65 K CB 1.422 33.971 32.500 0.083 0.000 1.311 65 K HN -0.094 nan 8.250 nan 0.000 0.452 66 L N 1.116 122.334 121.223 -0.008 0.000 1.994 66 L HA -0.207 4.138 4.340 0.009 0.000 0.208 66 L C 1.716 178.582 176.870 -0.007 0.000 1.071 66 L CA 1.587 56.322 54.840 -0.176 0.000 0.745 66 L CB -0.304 41.562 42.059 -0.321 0.000 0.892 66 L HN 0.797 nan 8.230 nan 0.000 0.431 67 D N -0.594 119.806 120.400 -0.001 0.000 2.370 67 D HA -0.137 4.508 4.640 0.009 0.000 0.256 67 D C 1.570 177.903 176.300 0.054 0.000 1.197 67 D CA 0.347 54.357 54.000 0.018 0.000 0.922 67 D CB 0.123 40.930 40.800 0.011 0.000 0.911 67 D HN 0.267 nan 8.370 nan 0.000 0.517 68 R N -0.210 120.344 120.500 0.089 0.000 2.064 68 R HA 0.122 4.467 4.340 0.009 0.000 0.210 68 R C 2.245 178.574 176.300 0.048 0.000 1.221 68 R CA -0.140 56.024 56.100 0.106 0.000 1.055 68 R CB -1.325 29.068 30.300 0.155 0.000 0.946 68 R HN 0.185 nan 8.270 nan 0.000 0.459 69 L N 0.907 122.147 121.223 0.029 0.000 2.021 69 L HA -0.090 4.256 4.340 0.009 0.000 0.215 69 L C 0.653 177.486 176.870 -0.062 0.000 1.074 69 L CA 2.095 56.877 54.840 -0.098 0.000 0.760 69 L CB -0.612 41.476 42.059 0.049 0.000 0.889 69 L HN 0.276 nan 8.230 nan 0.000 0.433 70 G N -2.494 106.308 108.800 0.003 0.000 2.617 70 G HA2 0.457 4.423 3.960 0.009 0.000 0.306 70 G HA3 0.457 4.423 3.960 0.009 0.000 0.306 70 G C 0.137 175.041 174.900 0.006 0.000 1.360 70 G CA -0.449 44.649 45.100 -0.003 0.000 0.983 70 G HN 0.189 nan 8.290 nan 0.000 0.496 71 R N 0.545 121.049 120.500 0.007 0.000 2.073 71 R HA 0.053 4.398 4.340 0.009 0.000 0.234 71 R C 0.447 176.747 176.300 -0.000 0.000 1.134 71 R CA 1.448 57.553 56.100 0.009 0.000 0.952 71 R CB -0.104 30.202 30.300 0.011 0.000 0.850 71 R HN 0.621 nan 8.270 nan 0.000 0.433 72 D N -1.177 119.220 120.400 -0.006 0.000 2.732 72 D HA 0.099 4.744 4.640 0.009 0.000 0.229 72 D C 0.018 176.309 176.300 -0.015 0.000 1.152 72 D CA -0.614 53.380 54.000 -0.011 0.000 0.854 72 D CB 1.725 42.519 40.800 -0.010 0.000 1.590 72 D HN -0.200 nan 8.370 nan 0.000 0.468 73 T N 1.284 115.828 114.554 -0.018 0.000 2.737 73 T HA -0.150 4.205 4.350 0.009 0.000 0.269 73 T C 1.830 176.519 174.700 -0.018 0.000 1.040 73 T CA 2.346 64.434 62.100 -0.020 0.000 1.142 73 T CB -0.264 68.591 68.868 -0.022 0.000 0.861 73 T HN 0.655 nan 8.240 nan 0.000 0.456 74 A N 1.952 124.761 122.820 -0.018 0.000 1.858 74 A HA -0.171 4.154 4.320 0.009 0.000 0.216 74 A C 2.172 179.741 177.584 -0.026 0.000 1.190 74 A CA 2.066 54.091 52.037 -0.020 0.000 0.617 74 A CB -0.907 18.082 19.000 -0.019 0.000 0.827 74 A HN 0.560 nan 8.150 nan 0.000 0.443 75 D N -0.233 120.151 120.400 -0.026 0.000 2.103 75 D HA -0.253 4.392 4.640 0.009 0.000 0.190 75 D C 1.921 178.197 176.300 -0.041 0.000 0.997 75 D CA 2.092 56.071 54.000 -0.035 0.000 0.833 75 D CB -0.517 40.266 40.800 -0.028 0.000 0.961 75 D HN 0.408 nan 8.370 nan 0.000 0.447 76 M N -0.343 119.241 119.600 -0.026 0.000 2.267 76 M HA -0.120 4.365 4.480 0.009 0.000 0.263 76 M C 2.081 178.377 176.300 -0.008 0.000 1.063 76 M CA 1.147 56.439 55.300 -0.013 0.000 1.090 76 M CB -0.100 32.505 32.600 0.007 0.000 1.392 76 M HN 0.113 nan 8.290 nan 0.000 0.422 77 I N -0.203 120.358 120.570 -0.014 0.000 2.439 77 I HA -0.252 3.923 4.170 0.009 0.000 0.251 77 I C 2.374 178.473 176.117 -0.030 0.000 1.139 77 I CA 0.826 62.121 61.300 -0.008 0.000 1.438 77 I CB -0.299 37.696 38.000 -0.008 0.000 1.085 77 I HN 0.348 nan 8.210 nan 0.000 0.427 78 Q N 1.291 121.059 119.800 -0.054 0.000 2.050 78 Q HA -0.169 4.176 4.340 0.009 0.000 0.202 78 Q C 2.198 178.111 176.000 -0.145 0.000 0.980 78 Q CA 1.738 57.491 55.803 -0.083 0.000 0.840 78 Q CB -0.362 28.327 28.738 -0.082 0.000 0.898 78 Q HN 0.422 nan 8.270 nan 0.000 0.424 79 L N -0.250 120.865 121.223 -0.181 0.000 1.997 79 L HA -0.271 4.075 4.340 0.009 0.000 0.216 79 L C 2.294 178.954 176.870 -0.350 0.000 1.074 79 L CA 1.578 56.206 54.840 -0.353 0.000 0.763 79 L CB -0.456 41.451 42.059 -0.253 0.000 0.890 79 L HN 0.363 nan 8.230 nan 0.000 0.434 80 I N -0.576 119.952 120.570 -0.070 0.000 2.226 80 I HA -0.355 3.820 4.170 0.009 0.000 0.245 80 I C 2.657 178.804 176.117 0.051 0.000 1.100 80 I CA 1.397 62.747 61.300 0.084 0.000 1.374 80 I CB -0.406 37.666 38.000 0.119 0.000 1.057 80 I HN 0.305 nan 8.210 nan 0.000 0.413 81 K N 1.121 121.515 120.400 -0.009 0.000 2.063 81 K HA -0.208 4.117 4.320 0.009 0.000 0.208 81 K C 1.959 178.545 176.600 -0.023 0.000 1.048 81 K CA 1.506 57.791 56.287 -0.004 0.000 0.928 81 K CB 0.026 32.513 32.500 -0.021 0.000 0.713 81 K HN 0.346 nan 8.250 nan 0.000 0.442 82 E N 0.330 120.463 120.200 -0.112 0.000 2.005 82 E HA -0.230 4.125 4.350 0.009 0.000 0.198 82 E C 2.101 178.689 176.600 -0.020 0.000 1.010 82 E CA 1.617 57.934 56.400 -0.138 0.000 0.825 82 E CB -0.726 28.779 29.700 -0.325 0.000 0.769 82 E HN 0.371 nan 8.360 nan 0.000 0.456 83 F N 1.582 121.510 119.950 -0.036 0.000 2.063 83 F HA -0.312 4.219 4.527 0.006 0.000 0.298 83 F C 2.504 178.289 175.800 -0.026 0.000 1.105 83 F CA 1.207 59.180 58.000 -0.045 0.000 1.215 83 F CB -0.364 38.602 39.000 -0.056 0.000 0.972 83 F HN 0.088 nan 8.300 nan 0.000 0.483 84 D N 0.087 120.605 120.400 0.196 0.000 2.126 84 D HA -0.241 4.404 4.640 0.009 0.000 0.190 84 D C 2.132 178.484 176.300 0.086 0.000 1.001 84 D CA 1.682 55.753 54.000 0.119 0.000 0.841 84 D CB -0.284 40.580 40.800 0.106 0.000 0.949 84 D HN 0.205 nan 8.370 nan 0.000 0.446 85 A N 0.051 122.913 122.820 0.070 0.000 1.883 85 A HA -0.286 4.039 4.320 0.009 0.000 0.217 85 A C 2.169 179.782 177.584 0.050 0.000 1.186 85 A CA 2.104 54.170 52.037 0.049 0.000 0.624 85 A CB -1.004 18.013 19.000 0.029 0.000 0.822 85 A HN 0.445 nan 8.150 nan 0.000 0.444 86 Q N -1.347 118.494 119.800 0.067 0.000 2.297 86 Q HA 0.055 4.401 4.340 0.009 0.000 0.208 86 Q C 1.069 177.098 176.000 0.047 0.000 0.981 86 Q CA 1.316 57.158 55.803 0.065 0.000 0.876 86 Q CB -0.306 28.499 28.738 0.112 0.000 0.921 86 Q HN 1.075 nan 8.270 nan 0.000 0.446 87 G N -0.330 108.500 108.800 0.049 0.000 2.130 87 G HA2 -0.204 3.761 3.960 0.009 0.000 0.216 87 G HA3 -0.204 3.761 3.960 0.009 0.000 0.216 87 G C -0.203 174.699 174.900 0.003 0.000 0.999 87 G CA 0.126 45.241 45.100 0.025 0.000 0.686 87 G HN 0.653 nan 8.290 nan 0.000 0.515 88 V N -1.688 118.225 119.914 -0.002 0.000 2.715 88 V HA 0.989 5.114 4.120 0.009 0.000 0.310 88 V C 0.228 176.277 176.094 -0.076 0.000 1.054 88 V CA -0.094 62.157 62.300 -0.082 0.000 0.928 88 V CB 1.841 33.529 31.823 -0.225 0.000 1.007 88 V HN 1.321 nan 8.190 nan 0.000 0.437 89 S N 3.322 118.958 115.700 -0.106 0.000 2.648 89 S HA 0.864 5.340 4.470 0.009 0.000 0.305 89 S C -0.656 173.853 174.600 -0.151 0.000 1.094 89 S CA -0.881 57.272 58.200 -0.078 0.000 0.983 89 S CB 1.809 64.978 63.200 -0.050 0.000 1.101 89 S HN 0.776 nan 8.310 nan 0.000 0.514 90 I N 0.903 121.393 120.570 -0.133 0.000 2.433 90 I HA 0.510 4.685 4.170 0.009 0.000 0.292 90 I C 0.079 176.023 176.117 -0.289 0.000 1.001 90 I CA -0.616 60.520 61.300 -0.273 0.000 1.119 90 I CB 1.888 39.684 38.000 -0.341 0.000 1.289 90 I HN 0.575 nan 8.210 nan 0.000 0.438 91 R N 5.572 125.871 120.500 -0.334 0.000 2.387 91 R HA 0.542 4.887 4.340 0.009 0.000 0.314 91 R C -1.736 174.375 176.300 -0.315 0.000 0.958 91 R CA -0.557 55.418 56.100 -0.208 0.000 0.846 91 R CB 1.069 31.311 30.300 -0.097 0.000 1.147 91 R HN 0.391 nan 8.270 nan 0.000 0.447 92 F N 5.040 124.998 119.950 0.012 0.000 2.404 92 F HA 0.312 4.845 4.527 0.009 0.000 0.354 92 F C 1.284 177.095 175.800 0.018 0.000 1.122 92 F CA -0.576 57.435 58.000 0.017 0.000 1.080 92 F CB 1.238 40.246 39.000 0.015 0.000 1.131 92 F HN 0.490 nan 8.300 nan 0.000 0.471 93 I N 1.585 122.254 120.570 0.165 0.000 2.133 93 I HA -0.230 3.946 4.170 0.009 0.000 0.238 93 I C 1.559 177.734 176.117 0.097 0.000 1.074 93 I CA 1.457 62.817 61.300 0.100 0.000 1.342 93 I CB -0.076 37.966 38.000 0.069 0.000 1.053 93 I HN 0.556 nan 8.210 nan 0.000 0.404 94 D N 0.660 121.121 120.400 0.102 0.000 2.117 94 D HA -0.164 4.481 4.640 0.009 0.000 0.198 94 D C 1.736 178.074 176.300 0.063 0.000 0.982 94 D CA 1.154 55.196 54.000 0.071 0.000 0.828 94 D CB -0.338 40.499 40.800 0.062 0.000 0.967 94 D HN 0.314 nan 8.370 nan 0.000 0.464 95 D N -0.035 120.412 120.400 0.079 0.000 2.269 95 D HA -0.003 4.642 4.640 0.009 0.000 0.208 95 D C 1.194 177.530 176.300 0.060 0.000 0.963 95 D CA 0.996 55.022 54.000 0.044 0.000 0.864 95 D CB -0.016 40.779 40.800 -0.008 0.000 0.936 95 D HN 0.245 nan 8.370 nan 0.000 0.505 96 G N 1.993 110.849 108.800 0.093 0.000 2.371 96 G HA2 -0.241 3.724 3.960 0.009 0.000 0.299 96 G HA3 -0.241 3.724 3.960 0.009 0.000 0.299 96 G C 0.229 175.178 174.900 0.082 0.000 1.014 96 G CA 0.934 46.081 45.100 0.079 0.000 1.097 96 G HN 0.517 nan 8.290 nan 0.000 0.512 97 I N -3.223 117.426 120.570 0.130 0.000 3.095 97 I HA 0.954 5.129 4.170 0.009 0.000 0.310 97 I C -0.238 176.005 176.117 0.210 0.000 1.196 97 I CA -0.828 60.548 61.300 0.127 0.000 0.985 97 I CB 2.507 40.559 38.000 0.086 0.000 1.250 97 I HN 0.754 nan 8.210 nan 0.000 0.446 98 S N 0.785 116.581 115.700 0.160 0.000 2.542 98 S HA 0.293 4.768 4.470 0.009 0.000 0.276 98 S C 0.233 174.898 174.600 0.108 0.000 1.148 98 S CA -0.228 58.063 58.200 0.152 0.000 0.886 98 S CB 1.502 64.739 63.200 0.061 0.000 1.109 98 S HN 0.753 nan 8.310 nan 0.000 0.458 99 T N 2.168 116.796 114.554 0.123 0.000 3.003 99 T HA -0.169 4.186 4.350 0.009 0.000 0.270 99 T C 1.315 176.036 174.700 0.035 0.000 1.153 99 T CA 2.334 64.490 62.100 0.094 0.000 1.089 99 T CB -1.006 67.919 68.868 0.095 0.000 0.838 99 T HN 0.917 nan 8.240 nan 0.000 0.562 100 D N 1.349 121.749 120.400 -0.000 0.000 2.178 100 D HA -0.068 4.577 4.640 0.009 0.000 0.202 100 D C 1.418 177.654 176.300 -0.107 0.000 0.974 100 D CA 0.978 54.951 54.000 -0.044 0.000 0.841 100 D CB -0.123 40.650 40.800 -0.046 0.000 0.953 100 D HN 0.479 nan 8.370 nan 0.000 0.478 101 S N -2.066 113.577 115.700 -0.096 0.000 2.718 101 S HA 0.337 4.812 4.470 0.009 0.000 0.292 101 S C 0.727 175.263 174.600 -0.107 0.000 1.125 101 S CA -0.821 57.265 58.200 -0.190 0.000 1.013 101 S CB 0.204 63.343 63.200 -0.102 0.000 1.192 101 S HN 0.239 nan 8.310 nan 0.000 0.535 102 Y N -0.902 119.411 120.300 0.022 0.000 2.301 102 Y HA 0.203 4.758 4.550 0.008 0.000 0.295 102 Y C 2.125 178.037 175.900 0.019 0.000 1.126 102 Y CA -0.038 58.074 58.100 0.020 0.000 1.154 102 Y CB -0.202 38.267 38.460 0.015 0.000 1.075 102 Y HN 0.400 nan 8.280 nan 0.000 0.534 103 I N 0.549 121.226 120.570 0.179 0.000 2.916 103 I HA -0.163 4.012 4.170 0.009 0.000 0.267 103 I C 2.365 178.529 176.117 0.079 0.000 1.263 103 I CA 1.140 62.502 61.300 0.103 0.000 1.471 103 I CB -0.895 37.150 38.000 0.074 0.000 1.089 103 I HN 0.210 nan 8.210 nan 0.000 0.468 104 G N 0.443 109.292 108.800 0.082 0.000 2.434 104 G HA2 -0.211 3.754 3.960 0.009 0.000 0.214 104 G HA3 -0.211 3.754 3.960 0.009 0.000 0.214 104 G C 1.745 176.697 174.900 0.087 0.000 1.202 104 G CA 0.450 45.595 45.100 0.074 0.000 0.788 104 G HN 0.300 nan 8.290 nan 0.000 0.539 105 K N -0.372 120.093 120.400 0.109 0.000 2.063 105 K HA 0.002 4.328 4.320 0.009 0.000 0.208 105 K C 2.495 179.137 176.600 0.070 0.000 1.048 105 K CA 1.199 57.549 56.287 0.105 0.000 0.928 105 K CB -0.264 32.313 32.500 0.128 0.000 0.713 105 K HN 0.242 nan 8.250 nan 0.000 0.442 106 M N 0.872 120.514 119.600 0.069 0.000 2.082 106 M HA -0.222 4.263 4.480 0.009 0.000 0.258 106 M C 2.084 178.397 176.300 0.021 0.000 1.071 106 M CA 1.830 57.154 55.300 0.040 0.000 1.103 106 M CB -0.182 32.444 32.600 0.043 0.000 1.307 106 M HN 0.020 nan 8.290 nan 0.000 0.409 107 V N 0.063 119.991 119.914 0.023 0.000 2.287 107 V HA -0.289 3.836 4.120 0.009 0.000 0.248 107 V C 2.468 178.548 176.094 -0.023 0.000 1.053 107 V CA 1.820 64.122 62.300 0.003 0.000 1.027 107 V CB -0.761 31.067 31.823 0.009 0.000 0.646 107 V HN 0.390 nan 8.190 nan 0.000 0.447 108 V N -0.107 119.796 119.914 -0.018 0.000 2.220 108 V HA -0.366 3.759 4.120 0.009 0.000 0.250 108 V C 2.563 178.617 176.094 -0.067 0.000 1.056 108 V CA 2.915 65.173 62.300 -0.069 0.000 1.016 108 V CB -1.183 30.638 31.823 -0.004 0.000 0.639 108 V HN 0.649 nan 8.190 nan 0.000 0.446 109 T N 0.298 114.838 114.554 -0.024 0.000 2.635 109 T HA -0.224 4.131 4.350 0.009 0.000 0.267 109 T C 1.778 176.460 174.700 -0.031 0.000 1.040 109 T CA 2.185 64.271 62.100 -0.022 0.000 1.156 109 T CB -0.402 68.463 68.868 -0.005 0.000 0.863 109 T HN 0.360 nan 8.240 nan 0.000 0.430 110 I N 0.538 121.093 120.570 -0.025 0.000 2.264 110 I HA -0.164 4.012 4.170 0.009 0.000 0.248 110 I C 2.377 178.472 176.117 -0.036 0.000 1.111 110 I CA 1.225 62.510 61.300 -0.024 0.000 1.382 110 I CB -0.443 37.547 38.000 -0.017 0.000 1.060 110 I HN 0.231 nan 8.210 nan 0.000 0.418 111 L N 0.350 121.541 121.223 -0.053 0.000 2.023 111 L HA -0.172 4.173 4.340 0.009 0.000 0.205 111 L C 2.847 179.671 176.870 -0.076 0.000 1.073 111 L CA 1.892 56.689 54.840 -0.071 0.000 0.745 111 L CB -0.583 41.415 42.059 -0.103 0.000 0.900 111 L HN 0.358 nan 8.230 nan 0.000 0.435 112 S N -0.128 115.518 115.700 -0.090 0.000 2.447 112 S HA -0.095 4.381 4.470 0.009 0.000 0.233 112 S C 2.024 176.596 174.600 -0.048 0.000 1.006 112 S CA 0.748 58.903 58.200 -0.076 0.000 0.957 112 S CB -0.271 62.880 63.200 -0.083 0.000 0.773 112 S HN 0.354 nan 8.310 nan 0.000 0.507 113 A N 1.504 124.300 122.820 -0.040 0.000 1.930 113 A HA 0.125 4.450 4.320 0.009 0.000 0.217 113 A C 2.305 179.874 177.584 -0.025 0.000 1.175 113 A CA 1.457 53.477 52.037 -0.028 0.000 0.627 113 A CB -0.880 18.106 19.000 -0.023 0.000 0.815 113 A HN 0.472 nan 8.150 nan 0.000 0.443 114 V N -0.245 119.652 119.914 -0.028 0.000 2.667 114 V HA -0.129 3.996 4.120 0.009 0.000 0.252 114 V C 2.878 178.958 176.094 -0.023 0.000 1.065 114 V CA 1.402 63.688 62.300 -0.023 0.000 1.083 114 V CB -1.166 30.644 31.823 -0.023 0.000 0.692 114 V HN 0.595 nan 8.190 nan 0.000 0.468 115 A N -0.466 122.336 122.820 -0.030 0.000 1.835 115 A HA -0.270 4.055 4.320 0.009 0.000 0.215 115 A C 2.210 179.782 177.584 -0.020 0.000 1.199 115 A CA 1.866 53.887 52.037 -0.028 0.000 0.615 115 A CB -0.634 18.343 19.000 -0.038 0.000 0.838 115 A HN 0.499 nan 8.150 nan 0.000 0.444 116 Q N -0.875 118.912 119.800 -0.021 0.000 2.133 116 Q HA -0.253 4.092 4.340 0.009 0.000 0.208 116 Q C 2.403 178.396 176.000 -0.012 0.000 0.991 116 Q CA 1.712 57.505 55.803 -0.016 0.000 0.867 116 Q CB -0.382 28.346 28.738 -0.016 0.000 0.911 116 Q HN 0.698 nan 8.270 nan 0.000 0.417 117 A N 0.786 123.598 122.820 -0.013 0.000 1.898 117 A HA -0.215 4.110 4.320 0.009 0.000 0.216 117 A C 1.798 179.377 177.584 -0.008 0.000 1.181 117 A CA 1.506 53.537 52.037 -0.010 0.000 0.620 117 A CB -0.410 18.584 19.000 -0.010 0.000 0.819 117 A HN 0.361 nan 8.150 nan 0.000 0.442 118 E N -0.793 119.402 120.200 -0.009 0.000 2.077 118 E HA -0.204 4.151 4.350 0.009 0.000 0.193 118 E C 2.295 178.892 176.600 -0.005 0.000 0.989 118 E CA 1.144 57.540 56.400 -0.007 0.000 0.800 118 E CB -0.173 29.522 29.700 -0.008 0.000 0.746 118 E HN 0.589 nan 8.360 nan 0.000 0.452 119 R N 0.965 121.462 120.500 -0.006 0.000 2.096 119 R HA -0.247 4.098 4.340 0.009 0.000 0.240 119 R C 2.096 178.394 176.300 -0.002 0.000 1.139 119 R CA 1.963 58.061 56.100 -0.003 0.000 0.952 119 R CB -0.033 30.264 30.300 -0.004 0.000 0.854 119 R HN 0.216 nan 8.270 nan 0.000 0.436 120 Q N -0.587 119.211 119.800 -0.004 0.000 2.172 120 Q HA -0.088 4.258 4.340 0.009 0.000 0.200 120 Q C 2.183 178.182 176.000 -0.003 0.000 0.964 120 Q CA 0.863 56.663 55.803 -0.004 0.000 0.855 120 Q CB -0.083 28.652 28.738 -0.005 0.000 0.918 120 Q HN 0.216 nan 8.270 nan 0.000 0.444 121 R N 1.074 121.573 120.500 -0.002 0.000 2.115 121 R HA -0.071 4.274 4.340 0.009 0.000 0.226 121 R C 1.866 178.166 176.300 0.001 0.000 1.100 121 R CA 0.970 57.070 56.100 -0.001 0.000 0.980 121 R CB -0.157 30.142 30.300 -0.002 0.000 0.875 121 R HN 0.314 nan 8.270 nan 0.000 0.445 122 I N 0.918 121.489 120.570 0.001 0.000 2.202 122 I HA -0.295 3.881 4.170 0.009 0.000 0.242 122 I C 2.308 178.428 176.117 0.005 0.000 1.091 122 I CA 0.604 61.906 61.300 0.004 0.000 1.368 122 I CB -0.240 37.763 38.000 0.005 0.000 1.058 122 I HN 0.148 nan 8.210 nan 0.000 0.410 123 L N 0.611 121.836 121.223 0.003 0.000 2.079 123 L HA -0.276 4.069 4.340 0.009 0.000 0.210 123 L C 2.421 179.291 176.870 0.001 0.000 1.081 123 L CA 1.891 56.732 54.840 0.002 0.000 0.752 123 L CB -0.785 41.274 42.059 -0.001 0.000 0.896 123 L HN 0.270 nan 8.230 nan 0.000 0.433 124 Q N -1.093 118.707 119.800 0.000 0.000 2.049 124 Q HA -0.201 4.144 4.340 0.009 0.000 0.198 124 Q C 2.432 178.434 176.000 0.003 0.000 0.971 124 Q CA 1.224 57.027 55.803 -0.000 0.000 0.833 124 Q CB -0.081 28.657 28.738 -0.001 0.000 0.896 124 Q HN 0.411 nan 8.270 nan 0.000 0.434 125 R N -0.518 119.985 120.500 0.005 0.000 2.159 125 R HA -0.107 4.238 4.340 0.009 0.000 0.237 125 R C 1.715 178.023 176.300 0.013 0.000 1.131 125 R CA 1.693 57.798 56.100 0.008 0.000 0.982 125 R CB 0.060 30.365 30.300 0.008 0.000 0.868 125 R HN 0.281 nan 8.270 nan 0.000 0.453 126 T N 0.115 114.677 114.554 0.012 0.000 2.985 126 T HA 0.018 4.374 4.350 0.009 0.000 0.266 126 T C 1.254 175.963 174.700 0.015 0.000 1.076 126 T CA 0.753 62.863 62.100 0.017 0.000 1.135 126 T CB -0.083 68.794 68.868 0.016 0.000 0.890 126 T HN 0.254 nan 8.240 nan 0.000 0.480 127 N N 1.304 120.006 118.700 0.004 0.000 2.250 127 N HA 0.019 4.764 4.740 0.009 0.000 0.181 127 N C 1.874 177.385 175.510 0.001 0.000 1.017 127 N CA 0.762 53.809 53.050 -0.005 0.000 0.866 127 N CB -0.120 38.359 38.487 -0.013 0.000 0.985 127 N HN 0.525 nan 8.380 nan 0.000 0.429 128 E N 0.149 120.353 120.200 0.008 0.000 2.077 128 E HA -0.061 4.294 4.350 0.009 0.000 0.193 128 E C 1.996 178.612 176.600 0.026 0.000 0.989 128 E CA 1.020 57.427 56.400 0.013 0.000 0.800 128 E CB -0.299 29.408 29.700 0.011 0.000 0.746 128 E HN 0.360 nan 8.360 nan 0.000 0.452 129 G N 1.929 110.748 108.800 0.031 0.000 2.505 129 G HA2 -0.335 3.630 3.960 0.009 0.000 0.220 129 G HA3 -0.335 3.630 3.960 0.009 0.000 0.220 129 G C 1.483 176.431 174.900 0.080 0.000 1.145 129 G CA 1.031 46.160 45.100 0.048 0.000 0.761 129 G HN 0.172 nan 8.290 nan 0.000 0.571 130 R N -0.447 120.097 120.500 0.074 0.000 2.092 130 R HA 0.004 4.349 4.340 0.009 0.000 0.231 130 R C 2.468 178.824 176.300 0.094 0.000 1.119 130 R CA 1.012 57.173 56.100 0.103 0.000 0.970 130 R CB -0.401 29.882 30.300 -0.027 0.000 0.864 130 R HN 0.260 nan 8.270 nan 0.000 0.440 131 Q N 1.400 121.228 119.800 0.047 0.000 2.049 131 Q HA -0.138 4.207 4.340 0.009 0.000 0.198 131 Q C 1.781 177.814 176.000 0.056 0.000 0.971 131 Q CA 1.795 57.623 55.803 0.041 0.000 0.833 131 Q CB -0.166 28.583 28.738 0.018 0.000 0.896 131 Q HN 0.668 nan 8.270 nan 0.000 0.434 132 E N -0.794 119.437 120.200 0.052 0.000 2.512 132 E HA 0.171 4.526 4.350 0.009 0.000 0.195 132 E C 1.024 177.658 176.600 0.055 0.000 1.083 132 E CA 0.608 57.034 56.400 0.045 0.000 0.873 132 E CB 0.205 29.924 29.700 0.031 0.000 0.897 132 E HN 0.178 nan 8.360 nan 0.000 0.514 133 A N 0.451 123.326 122.820 0.092 0.000 2.138 133 A HA 0.254 4.579 4.320 0.009 0.000 0.203 133 A C 1.905 179.578 177.584 0.148 0.000 1.286 133 A CA 0.012 52.107 52.037 0.097 0.000 0.929 133 A CB -0.060 19.006 19.000 0.110 0.000 0.975 133 A HN 0.254 nan 8.150 nan 0.000 0.480 134 M N -0.064 119.679 119.600 0.238 0.000 2.123 134 M HA 0.031 4.516 4.480 0.009 0.000 0.263 134 M C 2.135 178.522 176.300 0.145 0.000 1.069 134 M CA 1.658 57.136 55.300 0.297 0.000 1.133 134 M CB -0.042 32.686 32.600 0.213 0.000 1.356 134 M HN 0.385 nan 8.290 nan 0.000 0.415 135 A N -0.372 122.503 122.820 0.090 0.000 2.066 135 A HA -0.130 4.195 4.320 0.009 0.000 0.218 135 A C 2.049 179.658 177.584 0.043 0.000 1.157 135 A CA 1.284 53.354 52.037 0.055 0.000 0.670 135 A CB -0.625 18.399 19.000 0.039 0.000 0.804 135 A HN 0.520 nan 8.150 nan 0.000 0.453 136 K N -1.203 119.223 120.400 0.044 0.000 2.209 136 K HA -0.065 4.260 4.320 0.009 0.000 0.204 136 K C 1.122 177.731 176.600 0.015 0.000 1.048 136 K CA 1.081 57.383 56.287 0.024 0.000 0.940 136 K CB -0.218 32.294 32.500 0.019 0.000 0.729 136 K HN 0.703 nan 8.250 nan 0.000 0.451 137 G N -0.211 108.602 108.800 0.021 0.000 2.183 137 G HA2 -0.163 3.802 3.960 0.009 0.000 0.168 137 G HA3 -0.163 3.802 3.960 0.009 0.000 0.168 137 G C -0.144 174.746 174.900 -0.017 0.000 1.008 137 G CA -0.055 45.051 45.100 0.009 0.000 0.677 137 G HN 0.108 nan 8.290 nan 0.000 0.498 138 V N 1.176 121.064 119.914 -0.044 0.000 2.686 138 V HA 0.463 4.588 4.120 0.009 0.000 0.295 138 V C 1.006 176.988 176.094 -0.188 0.000 1.055 138 V CA -0.384 61.827 62.300 -0.149 0.000 1.050 138 V CB 1.758 33.434 31.823 -0.245 0.000 0.984 138 V HN 0.272 nan 8.190 nan 0.000 0.482 139 V N 5.088 124.871 119.914 -0.218 0.000 2.407 139 V HA 0.423 4.549 4.120 0.009 0.000 0.278 139 V C -0.331 175.618 176.094 -0.241 0.000 1.037 139 V CA -0.351 61.870 62.300 -0.130 0.000 0.900 139 V CB 0.877 32.663 31.823 -0.061 0.000 0.983 139 V HN 0.590 nan 8.190 nan 0.000 0.459 140 F N 2.502 122.451 119.950 -0.001 0.000 2.422 140 F HA 0.818 5.350 4.527 0.009 0.000 0.333 140 F C 0.857 176.656 175.800 -0.002 0.000 1.095 140 F CA 0.505 58.505 58.000 -0.001 0.000 1.038 140 F CB 1.882 40.881 39.000 -0.001 0.000 1.156 140 F HN 0.846 nan 8.300 nan 0.000 0.483 141 G N 1.998 110.915 108.800 0.195 0.000 2.629 141 G HA2 -0.131 3.834 3.960 0.009 0.000 0.686 141 G HA3 -0.131 3.834 3.960 0.009 0.000 0.686 141 G C -0.755 174.180 174.900 0.058 0.000 1.232 141 G CA -1.226 43.942 45.100 0.114 0.000 0.803 141 G HN 0.870 nan 8.290 nan 0.000 0.638 142 R N 0.497 121.022 120.500 0.043 0.000 2.466 142 R HA -0.010 4.335 4.340 0.009 0.000 0.280 142 R C 0.686 176.994 176.300 0.015 0.000 0.926 142 R CA 0.519 56.634 56.100 0.024 0.000 1.127 142 R CB 0.250 30.561 30.300 0.019 0.000 0.871 142 R HN 0.416 nan 8.270 nan 0.000 0.421 143 K N 4.895 125.298 120.400 0.006 0.000 2.401 143 K HA 0.021 4.346 4.320 0.009 0.000 0.278 143 K C 0.044 176.643 176.600 -0.001 0.000 1.018 143 K CA 0.148 56.434 56.287 -0.001 0.000 0.981 143 K CB 0.485 32.981 32.500 -0.006 0.000 0.933 143 K HN 0.552 nan 8.250 nan 0.000 0.477 144 R N 2.611 123.109 120.500 -0.003 0.000 2.370 144 R HA 0.027 4.372 4.340 0.009 0.000 0.309 144 R C 1.206 177.502 176.300 -0.008 0.000 1.059 144 R CA -0.048 56.049 56.100 -0.005 0.000 0.981 144 R CB 0.537 30.833 30.300 -0.006 0.000 0.972 144 R HN 0.376 nan 8.270 nan 0.000 0.437 145 K N 2.433 122.828 120.400 -0.009 0.000 2.211 145 K HA 0.135 4.460 4.320 0.009 0.000 0.201 145 K C 0.880 177.472 176.600 -0.013 0.000 1.052 145 K CA 0.704 56.985 56.287 -0.010 0.000 0.973 145 K CB 0.353 32.847 32.500 -0.009 0.000 0.766 145 K HN 0.502 nan 8.250 nan 0.000 0.466 146 I N 2.471 123.031 120.570 -0.016 0.000 2.474 146 I HA -0.000 4.175 4.170 0.009 0.000 0.287 146 I C 0.138 176.243 176.117 -0.020 0.000 1.048 146 I CA -0.513 60.774 61.300 -0.021 0.000 1.383 146 I CB 0.550 38.533 38.000 -0.027 0.000 1.412 146 I HN -0.071 nan 8.210 nan 0.000 0.531 147 D N 5.711 126.098 120.400 -0.021 0.000 2.416 147 D HA 0.087 4.732 4.640 0.009 0.000 0.240 147 D C 1.181 177.468 176.300 -0.021 0.000 1.250 147 D CA 0.105 54.094 54.000 -0.018 0.000 0.967 147 D CB 0.489 41.280 40.800 -0.016 0.000 1.059 147 D HN 0.345 nan 8.370 nan 0.000 0.512 148 R N 1.971 122.459 120.500 -0.019 0.000 2.119 148 R HA -0.050 4.295 4.340 0.009 0.000 0.222 148 R C 0.842 177.134 176.300 -0.013 0.000 1.088 148 R CA 0.595 56.682 56.100 -0.023 0.000 0.984 148 R CB 0.205 30.491 30.300 -0.023 0.000 0.884 148 R HN 0.423 nan 8.270 nan 0.000 0.447 149 D N 0.683 121.080 120.400 -0.005 0.000 2.351 149 D HA -0.099 4.546 4.640 0.009 0.000 0.216 149 D C 1.194 177.498 176.300 0.007 0.000 0.968 149 D CA 0.875 54.878 54.000 0.004 0.000 0.899 149 D CB 0.171 40.974 40.800 0.005 0.000 0.907 149 D HN 0.250 nan 8.370 nan 0.000 0.514 150 A N -0.252 122.567 122.820 -0.002 0.000 2.308 150 A HA 0.143 4.468 4.320 0.009 0.000 0.217 150 A C 2.093 179.675 177.584 -0.004 0.000 1.216 150 A CA 0.039 52.075 52.037 -0.002 0.000 0.864 150 A CB 0.418 19.410 19.000 -0.012 0.000 0.902 150 A HN 0.095 nan 8.150 nan 0.000 0.499 151 V N -0.375 119.534 119.914 -0.008 0.000 2.581 151 V HA -0.052 4.074 4.120 0.009 0.000 0.240 151 V C 2.352 178.470 176.094 0.040 0.000 1.054 151 V CA 1.160 63.451 62.300 -0.016 0.000 1.076 151 V CB -0.698 31.084 31.823 -0.067 0.000 0.748 151 V HN 0.539 nan 8.190 nan 0.000 0.474 152 L N 0.423 121.671 121.223 0.042 0.000 2.012 152 L HA -0.157 4.188 4.340 0.009 0.000 0.210 152 L C 2.201 179.148 176.870 0.129 0.000 1.073 152 L CA 1.685 56.585 54.840 0.100 0.000 0.748 152 L CB -0.835 41.264 42.059 0.067 0.000 0.891 152 L HN 0.327 nan 8.230 nan 0.000 0.431 153 N N -0.446 118.301 118.700 0.079 0.000 2.575 153 N HA -0.084 4.662 4.740 0.009 0.000 0.192 153 N C 1.392 176.946 175.510 0.073 0.000 1.200 153 N CA 0.827 53.916 53.050 0.066 0.000 0.897 153 N CB 0.239 38.750 38.487 0.040 0.000 0.990 153 N HN 0.411 nan 8.380 nan 0.000 0.449 154 M N -2.491 117.171 119.600 0.104 0.000 2.379 154 M HA 0.084 4.570 4.480 0.009 0.000 0.268 154 M C 1.232 177.637 176.300 0.175 0.000 1.185 154 M CA -0.158 55.207 55.300 0.108 0.000 1.121 154 M CB 0.252 32.895 32.600 0.071 0.000 1.608 154 M HN 0.065 nan 8.290 nan 0.000 0.569 155 W N 1.473 122.772 121.300 -0.002 0.000 2.525 155 W HA 0.035 4.701 4.660 0.009 0.000 0.288 155 W C 1.657 178.184 176.519 0.013 0.000 1.200 155 W CA 1.275 58.623 57.345 0.004 0.000 1.349 155 W CB -0.004 29.452 29.460 -0.006 0.000 1.102 155 W HN 0.129 nan 8.180 nan 0.000 0.558 156 Q N -0.113 119.787 119.800 0.166 0.000 2.561 156 Q HA -0.206 4.139 4.340 0.009 0.000 0.217 156 Q C 1.484 177.464 176.000 -0.033 0.000 0.980 156 Q CA 0.880 56.695 55.803 0.020 0.000 0.927 156 Q CB -0.139 28.649 28.738 0.084 0.000 0.980 156 Q HN 0.416 nan 8.270 nan 0.000 0.525 157 Q N -1.482 118.309 119.800 -0.014 0.000 2.198 157 Q HA 0.128 4.473 4.340 0.009 0.000 0.209 157 Q C 0.649 176.621 176.000 -0.046 0.000 0.848 157 Q CA 0.349 56.142 55.803 -0.015 0.000 0.974 157 Q CB 0.655 29.408 28.738 0.025 0.000 1.115 157 Q HN 0.431 nan 8.270 nan 0.000 0.494 158 G N 0.456 109.184 108.800 -0.120 0.000 2.358 158 G HA2 -0.276 3.689 3.960 0.009 0.000 0.224 158 G HA3 -0.276 3.689 3.960 0.009 0.000 0.224 158 G C 0.094 174.927 174.900 -0.111 0.000 1.073 158 G CA 0.043 45.057 45.100 -0.144 0.000 0.635 158 G HN 0.292 nan 8.290 nan 0.000 0.509 159 L N 1.857 123.074 121.223 -0.009 0.000 2.483 159 L HA 0.520 4.865 4.340 0.009 0.000 0.276 159 L C 1.462 178.415 176.870 0.138 0.000 1.213 159 L CA 0.157 55.048 54.840 0.085 0.000 0.843 159 L CB 0.079 42.279 42.059 0.234 0.000 1.107 159 L HN 0.361 nan 8.230 nan 0.000 0.487 160 G N 0.382 109.280 108.800 0.163 0.000 2.504 160 G HA2 0.452 4.417 3.960 0.009 0.000 0.288 160 G HA3 0.452 4.417 3.960 0.009 0.000 0.288 160 G C 0.761 175.782 174.900 0.202 0.000 1.182 160 G CA -0.055 45.170 45.100 0.209 0.000 0.894 160 G HN 0.850 nan 8.290 nan 0.000 0.521 161 A N 0.710 123.610 122.820 0.134 0.000 1.883 161 A HA -0.088 4.237 4.320 0.009 0.000 0.217 161 A C 2.700 180.249 177.584 -0.058 0.000 1.186 161 A CA 2.571 54.543 52.037 -0.108 0.000 0.624 161 A CB -0.998 17.633 19.000 -0.616 0.000 0.822 161 A HN 1.025 nan 8.150 nan 0.000 0.444 162 S N -0.932 114.791 115.700 0.039 0.000 2.374 162 S HA -0.328 4.148 4.470 0.009 0.000 0.227 162 S C 2.029 176.670 174.600 0.068 0.000 1.037 162 S CA 2.193 60.428 58.200 0.058 0.000 1.024 162 S CB -0.591 62.666 63.200 0.095 0.000 0.861 162 S HN 0.825 nan 8.310 nan 0.000 0.456 163 H N 1.008 120.086 119.070 0.012 0.000 2.293 163 H HA 0.050 4.611 4.556 0.009 0.000 0.300 163 H C 1.943 177.271 175.328 -0.001 0.000 1.082 163 H CA 2.249 58.303 56.048 0.011 0.000 1.308 163 H CB -0.760 29.014 29.762 0.020 0.000 1.375 163 H HN 0.479 nan 8.280 nan 0.000 0.495 164 I N 0.137 120.557 120.570 -0.250 0.000 2.208 164 I HA -0.300 3.875 4.170 0.009 0.000 0.245 164 I C 2.634 178.629 176.117 -0.202 0.000 1.097 164 I CA 1.708 62.841 61.300 -0.279 0.000 1.363 164 I CB -0.418 37.502 38.000 -0.133 0.000 1.051 164 I HN 0.481 nan 8.210 nan 0.000 0.413 165 S N 0.195 115.810 115.700 -0.142 0.000 2.453 165 S HA -0.123 4.352 4.470 0.009 0.000 0.231 165 S C 1.922 176.475 174.600 -0.078 0.000 1.005 165 S CA 0.797 58.936 58.200 -0.103 0.000 0.949 165 S CB -0.082 63.070 63.200 -0.081 0.000 0.774 165 S HN 0.384 nan 8.310 nan 0.000 0.510 166 K N 0.168 120.521 120.400 -0.078 0.000 2.128 166 K HA 0.096 4.421 4.320 0.009 0.000 0.202 166 K C 2.297 178.863 176.600 -0.058 0.000 1.050 166 K CA 1.368 57.629 56.287 -0.043 0.000 0.966 166 K CB -0.351 32.148 32.500 -0.000 0.000 0.759 166 K HN 0.325 nan 8.250 nan 0.000 0.454 167 T N 1.617 116.102 114.554 -0.115 0.000 2.639 167 T HA -0.057 4.298 4.350 0.009 0.000 0.261 167 T C 1.046 175.698 174.700 -0.079 0.000 1.053 167 T CA 0.957 62.997 62.100 -0.101 0.000 1.158 167 T CB -0.032 68.729 68.868 -0.179 0.000 0.863 167 T HN 0.081 nan 8.240 nan 0.000 0.413 168 M N 2.070 121.610 119.600 -0.100 0.000 2.250 168 M HA 0.089 4.574 4.480 0.009 0.000 0.325 168 M C 0.217 176.483 176.300 -0.058 0.000 1.084 168 M CA 0.069 55.327 55.300 -0.070 0.000 1.161 168 M CB 0.124 32.678 32.600 -0.077 0.000 1.481 168 M HN 0.006 nan 8.290 nan 0.000 0.449 169 N N 3.636 122.311 118.700 -0.041 0.000 3.091 169 N HA 0.488 5.233 4.740 0.009 0.000 0.255 169 N C -1.594 173.897 175.510 -0.031 0.000 1.204 169 N CA -0.260 52.771 53.050 -0.032 0.000 0.990 169 N CB -0.103 38.371 38.487 -0.022 0.000 1.260 169 N HN 0.540 nan 8.380 nan 0.000 0.502 170 I N -1.957 118.590 120.570 -0.038 0.000 3.102 170 I HA 0.762 4.938 4.170 0.009 0.000 0.310 170 I C -0.469 175.627 176.117 -0.035 0.000 1.246 170 I CA -1.682 59.597 61.300 -0.035 0.000 0.979 170 I CB 1.597 39.571 38.000 -0.043 0.000 1.267 170 I HN 0.089 nan 8.210 nan 0.000 0.451 171 A N 2.586 125.391 122.820 -0.025 0.000 2.407 171 A HA 0.402 4.727 4.320 0.009 0.000 0.248 171 A C 1.248 178.818 177.584 -0.023 0.000 1.082 171 A CA -0.343 51.685 52.037 -0.014 0.000 0.785 171 A CB 0.335 19.334 19.000 -0.001 0.000 1.020 171 A HN 0.954 nan 8.150 nan 0.000 0.489 172 R N 1.640 122.136 120.500 -0.006 0.000 2.148 172 R HA -0.085 4.261 4.340 0.009 0.000 0.227 172 R C 1.929 178.259 176.300 0.050 0.000 1.103 172 R CA 1.537 57.626 56.100 -0.019 0.000 0.983 172 R CB -0.628 29.694 30.300 0.037 0.000 0.874 172 R HN 0.658 nan 8.270 nan 0.000 0.451 173 S N 0.750 116.496 115.700 0.077 0.000 2.380 173 S HA -0.208 4.267 4.470 0.009 0.000 0.229 173 S C 1.730 176.371 174.600 0.069 0.000 1.043 173 S CA 2.114 60.372 58.200 0.096 0.000 1.038 173 S CB -0.487 62.742 63.200 0.049 0.000 0.872 173 S HN 0.520 nan 8.310 nan 0.000 0.456 174 T N 1.681 116.240 114.554 0.009 0.000 2.737 174 T HA -0.011 4.344 4.350 0.009 0.000 0.265 174 T C 1.896 176.558 174.700 -0.064 0.000 1.038 174 T CA 1.367 63.453 62.100 -0.022 0.000 1.144 174 T CB -0.609 68.239 68.868 -0.033 0.000 0.866 174 T HN 0.296 nan 8.240 nan 0.000 0.434 175 V N 0.686 120.520 119.914 -0.133 0.000 2.250 175 V HA -0.273 3.852 4.120 0.009 0.000 0.250 175 V C 2.107 178.020 176.094 -0.302 0.000 1.060 175 V CA 1.871 64.017 62.300 -0.256 0.000 1.030 175 V CB -0.930 30.662 31.823 -0.385 0.000 0.643 175 V HN 0.574 nan 8.190 nan 0.000 0.445 176 Y N 0.183 120.385 120.300 -0.163 0.000 2.224 176 Y HA -0.222 4.333 4.550 0.008 0.000 0.289 176 Y C 2.591 178.378 175.900 -0.188 0.000 1.146 176 Y CA 1.947 59.921 58.100 -0.211 0.000 1.182 176 Y CB -0.316 38.064 38.460 -0.133 0.000 0.983 176 Y HN 0.167 nan 8.280 nan 0.000 0.524 177 K N 0.447 120.864 120.400 0.028 0.000 2.026 177 K HA -0.172 4.153 4.320 0.009 0.000 0.208 177 K C 1.963 178.529 176.600 -0.057 0.000 1.048 177 K CA 1.697 57.976 56.287 -0.013 0.000 0.929 177 K CB -0.420 32.077 32.500 -0.005 0.000 0.713 177 K HN 0.137 nan 8.250 nan 0.000 0.439 178 V N 1.715 121.580 119.914 -0.082 0.000 2.453 178 V HA -0.282 3.843 4.120 0.009 0.000 0.252 178 V C 2.262 178.278 176.094 -0.130 0.000 1.068 178 V CA 1.791 64.034 62.300 -0.095 0.000 1.070 178 V CB -0.368 31.393 31.823 -0.103 0.000 0.664 178 V HN 0.317 nan 8.190 nan 0.000 0.461 179 I N -0.002 120.442 120.570 -0.211 0.000 2.162 179 I HA -0.171 4.005 4.170 0.009 0.000 0.238 179 I C 2.301 178.312 176.117 -0.176 0.000 1.076 179 I CA 1.432 62.553 61.300 -0.300 0.000 1.353 179 I CB -0.531 37.073 38.000 -0.661 0.000 1.063 179 I HN 0.286 nan 8.210 nan 0.000 0.408 180 N N 0.479 119.101 118.700 -0.130 0.000 2.364 180 N HA -0.216 4.530 4.740 0.009 0.000 0.183 180 N C 1.707 177.193 175.510 -0.039 0.000 1.022 180 N CA 1.143 54.153 53.050 -0.067 0.000 0.883 180 N CB -0.170 38.290 38.487 -0.045 0.000 0.965 180 N HN 0.469 nan 8.380 nan 0.000 0.438 181 E N 0.451 120.626 120.200 -0.042 0.000 2.158 181 E HA -0.014 4.341 4.350 0.009 0.000 0.191 181 E C 0.424 177.014 176.600 -0.017 0.000 0.982 181 E CA 0.328 56.713 56.400 -0.024 0.000 0.823 181 E CB 0.156 29.842 29.700 -0.024 0.000 0.766 181 E HN 0.220 nan 8.360 nan 0.000 0.468 182 S N 0.917 116.603 115.700 -0.024 0.000 3.324 182 S HA 0.198 4.673 4.470 0.009 0.000 0.229 182 S C -0.012 174.593 174.600 0.009 0.000 1.417 182 S CA -0.725 57.471 58.200 -0.008 0.000 1.211 182 S CB -0.228 62.966 63.200 -0.011 0.000 1.157 182 S HN 0.067 nan 8.310 nan 0.000 0.491 183 N N 0.000 118.707 118.700 0.011 0.000 1.763 183 N HA 0.000 4.745 4.740 0.009 0.000 0.220 183 N CA 0.000 53.064 53.050 0.024 0.000 0.885 183 N CB 0.000 38.501 38.487 0.024 0.000 1.341 183 N HN 0.000 nan 8.380 nan 0.000 0.667