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 3p5j_1_B DATA FIRST_RESID 11 DATA SEQUENCE AARQLVFLLP EHLKDASXXX XXXSLLFVKL ANPHSGEGAT YLIDMCLQQL DATA SEQUENCE FEIKVFKEKH HSWFINQSVQ SGGLLHFATP MDPLFLLLHY LLKAGKXXXX DATA SEQUENCE XXXXXXXXXX XXPDCTLLLR FPELEKSLRH VTEXXXXXXX KYYKYSSEKT DATA SEQUENCE LKWLEKKVNQ TVVALKANNV NXXXXXXXXX XXXXXXXXXX XXEDYVRYAH DATA SEQUENCE GLISDYIPKE LSDDLSKFLK L 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.596 177.584 0.020 0.000 1.274 11 A CA 0.000 52.049 52.037 0.020 0.000 0.836 11 A CB 0.000 19.013 19.000 0.022 0.000 0.831 12 A N 0.363 123.192 122.820 0.015 0.000 2.327 12 A HA 0.640 4.918 4.320 -0.069 0.000 0.283 12 A C 0.588 178.182 177.584 0.017 0.000 1.127 12 A CA -0.267 51.777 52.037 0.012 0.000 0.810 12 A CB 0.168 19.171 19.000 0.004 0.000 1.066 12 A HN 0.976 nan 8.150 nan 0.000 0.492 13 R N 2.014 122.526 120.500 0.019 0.000 2.486 13 R HA 0.001 4.299 4.340 -0.069 0.000 0.303 13 R C -0.666 175.643 176.300 0.016 0.000 0.958 13 R CA 0.684 56.800 56.100 0.027 0.000 1.077 13 R CB 0.066 30.381 30.300 0.026 0.000 0.921 13 R HN 0.795 nan 8.270 nan 0.000 0.406 14 Q N 5.038 124.853 119.800 0.024 0.000 2.271 14 Q HA 0.360 4.658 4.340 -0.069 0.000 0.258 14 Q C -0.605 175.395 176.000 0.001 0.000 0.936 14 Q CA -0.647 55.154 55.803 -0.002 0.000 0.909 14 Q CB 2.068 30.795 28.738 -0.018 0.000 1.253 14 Q HN 0.501 nan 8.270 nan 0.000 0.440 15 L N 2.036 123.253 121.223 -0.010 0.000 2.309 15 L HA 0.490 4.788 4.340 -0.069 0.000 0.282 15 L C -0.516 176.343 176.870 -0.019 0.000 1.036 15 L CA -1.100 53.743 54.840 0.006 0.000 0.806 15 L CB 1.564 43.609 42.059 -0.023 0.000 1.220 15 L HN 0.351 nan 8.230 nan 0.000 0.429 16 V N 3.441 123.333 119.914 -0.038 0.000 2.311 16 V HA 0.346 4.424 4.120 -0.069 0.000 0.275 16 V C -0.359 175.651 176.094 -0.140 0.000 1.022 16 V CA -0.288 61.891 62.300 -0.202 0.000 0.830 16 V CB 0.804 32.252 31.823 -0.625 0.000 1.012 16 V HN 0.376 nan 8.190 nan 0.000 0.452 17 F N 4.479 124.360 119.950 -0.114 0.000 2.458 17 F HA 0.647 5.132 4.527 -0.070 0.000 0.330 17 F C 0.102 175.806 175.800 -0.160 0.000 1.082 17 F CA -0.713 57.232 58.000 -0.091 0.000 0.995 17 F CB 1.858 40.822 39.000 -0.060 0.000 1.170 17 F HN 0.222 nan 8.300 nan 0.000 0.478 18 L N 5.126 126.371 121.223 0.036 0.000 2.366 18 L HA 0.377 4.675 4.340 -0.069 0.000 0.266 18 L C -1.359 175.555 176.870 0.073 0.000 1.010 18 L CA -0.625 54.186 54.840 -0.049 0.000 0.879 18 L CB 0.983 42.884 42.059 -0.263 0.000 1.228 18 L HN 0.319 nan 8.230 nan 0.000 0.439 19 L N 4.506 125.743 121.223 0.023 0.000 2.325 19 L HA 0.616 4.914 4.340 -0.069 0.000 0.278 19 L C -1.914 174.877 176.870 -0.131 0.000 1.023 19 L CA -1.807 52.989 54.840 -0.073 0.000 0.811 19 L CB 0.994 42.968 42.059 -0.142 0.000 1.249 19 L HN 0.261 nan 8.230 nan 0.000 0.431 20 P HA 0.185 nan 4.420 nan 0.000 0.264 20 P C 0.827 178.005 177.300 -0.204 0.000 1.193 20 P CA 0.320 63.318 63.100 -0.172 0.000 0.763 20 P CB 0.482 32.061 31.700 -0.201 0.000 0.810 21 E N 2.534 122.700 120.200 -0.057 0.000 2.236 21 E HA -0.320 3.988 4.350 -0.069 0.000 0.205 21 E C 1.689 178.268 176.600 -0.034 0.000 1.028 21 E CA 2.287 58.670 56.400 -0.029 0.000 0.827 21 E CB -1.574 28.141 29.700 0.026 0.000 0.735 21 E HN 0.844 nan 8.360 nan 0.000 0.470 22 H N -0.587 118.464 119.070 -0.033 0.000 2.395 22 H HA 0.068 4.583 4.556 -0.070 0.000 0.299 22 H C 2.218 177.520 175.328 -0.043 0.000 1.070 22 H CA 1.093 57.125 56.048 -0.026 0.000 1.356 22 H CB -0.491 29.270 29.762 -0.002 0.000 1.401 22 H HN 0.288 nan 8.280 nan 0.000 0.524 23 L N 1.422 122.269 121.223 -0.627 0.000 2.171 23 L HA -0.233 4.066 4.340 -0.069 0.000 0.216 23 L C 2.582 179.345 176.870 -0.178 0.000 1.084 23 L CA 1.647 56.245 54.840 -0.402 0.000 0.771 23 L CB -0.941 40.835 42.059 -0.472 0.000 0.890 23 L HN 0.364 nan 8.230 nan 0.000 0.437 24 K N 0.313 120.632 120.400 -0.136 0.000 1.991 24 K HA -0.169 4.110 4.320 -0.069 0.000 0.212 24 K C 0.249 176.824 176.600 -0.041 0.000 1.049 24 K CA 1.417 57.657 56.287 -0.079 0.000 0.932 24 K CB -0.168 32.295 32.500 -0.061 0.000 0.717 24 K HN 0.550 nan 8.250 nan 0.000 0.441 25 D N -1.174 119.218 120.400 -0.014 0.000 2.414 25 D HA 0.107 4.706 4.640 -0.069 0.000 0.242 25 D C 0.391 176.699 176.300 0.013 0.000 1.129 25 D CA 0.174 54.177 54.000 0.006 0.000 0.885 25 D CB 1.310 42.123 40.800 0.022 0.000 1.198 25 D HN 0.141 nan 8.370 nan 0.000 0.437 26 A N 2.032 124.856 122.820 0.008 0.000 1.975 26 A HA 0.209 4.488 4.320 -0.069 0.000 0.215 26 A C 1.857 179.451 177.584 0.016 0.000 1.170 26 A CA 0.865 52.907 52.037 0.009 0.000 0.656 26 A CB -1.179 17.822 19.000 0.003 0.000 0.821 26 A HN 0.820 nan 8.150 nan 0.000 0.449 35 L N 1.647 122.854 121.223 -0.027 0.000 2.296 35 L HA 1.002 5.301 4.340 -0.069 0.000 0.286 35 L C -0.066 176.746 176.870 -0.096 0.000 1.023 35 L CA -0.599 54.190 54.840 -0.085 0.000 0.812 35 L CB 0.142 42.109 42.059 -0.152 0.000 1.223 35 L HN 1.444 nan 8.230 nan 0.000 0.421 36 L N 2.273 123.428 121.223 -0.114 0.000 2.409 36 L HA 0.911 5.210 4.340 -0.069 0.000 0.272 36 L C -0.619 176.183 176.870 -0.113 0.000 0.980 36 L CA -0.719 54.090 54.840 -0.052 0.000 0.826 36 L CB 0.963 43.045 42.059 0.039 0.000 1.268 36 L HN 0.713 nan 8.230 nan 0.000 0.407 37 F N 3.550 123.539 119.950 0.065 0.000 2.375 37 F HA 0.641 5.126 4.527 -0.070 0.000 0.362 37 F C 0.710 176.576 175.800 0.109 0.000 1.129 37 F CA -0.429 57.625 58.000 0.089 0.000 1.154 37 F CB 1.360 40.390 39.000 0.051 0.000 1.205 37 F HN 0.713 nan 8.300 nan 0.000 0.513 38 V N 1.943 122.020 119.914 0.272 0.000 2.384 38 V HA 0.717 4.795 4.120 -0.069 0.000 0.287 38 V C -0.047 176.212 176.094 0.273 0.000 1.020 38 V CA -1.267 61.167 62.300 0.224 0.000 0.850 38 V CB 0.831 32.750 31.823 0.160 0.000 0.987 38 V HN 0.634 nan 8.190 nan 0.000 0.436 39 K N 3.704 124.237 120.400 0.221 0.000 2.378 39 K HA 0.844 5.123 4.320 -0.069 0.000 0.288 39 K C -0.559 176.172 176.600 0.219 0.000 1.057 39 K CA 0.676 57.098 56.287 0.226 0.000 0.971 39 K CB 0.185 32.778 32.500 0.154 0.000 0.975 39 K HN 2.483 nan 8.250 nan 0.000 0.475 40 L N 0.477 121.886 121.223 0.309 0.000 2.333 40 L HA 0.955 5.254 4.340 -0.069 0.000 0.263 40 L C 0.660 177.658 176.870 0.215 0.000 1.014 40 L CA -0.893 54.064 54.840 0.196 0.000 0.820 40 L CB 0.970 43.031 42.059 0.003 0.000 1.352 40 L HN 1.349 nan 8.230 nan 0.000 0.421 41 A N 1.243 124.132 122.820 0.115 0.000 2.488 41 A HA 0.434 4.712 4.320 -0.069 0.000 0.249 41 A C 0.545 178.198 177.584 0.115 0.000 1.083 41 A CA -0.240 51.813 52.037 0.027 0.000 0.768 41 A CB -0.352 18.484 19.000 -0.275 0.000 1.017 41 A HN 0.976 nan 8.150 nan 0.000 0.496 42 N N 2.817 121.599 118.700 0.136 0.000 2.431 42 N HA 0.134 4.832 4.740 -0.069 0.000 0.265 42 N C -1.706 173.893 175.510 0.148 0.000 1.184 42 N CA -1.367 51.801 53.050 0.197 0.000 0.943 42 N CB 1.160 39.738 38.487 0.151 0.000 1.080 42 N HN 0.303 nan 8.380 nan 0.000 0.477 43 P HA -0.096 nan 4.420 nan 0.000 0.218 43 P C 0.905 178.329 177.300 0.206 0.000 1.149 43 P CA 1.163 64.398 63.100 0.226 0.000 0.817 43 P CB 0.267 32.140 31.700 0.288 0.000 0.785 44 H N -0.085 119.056 119.070 0.119 0.000 2.260 44 H HA 0.255 4.770 4.556 -0.069 0.000 0.304 44 H C 0.439 175.804 175.328 0.061 0.000 1.059 44 H CA 1.750 57.849 56.048 0.085 0.000 1.305 44 H CB -0.461 29.335 29.762 0.056 0.000 1.388 44 H HN 0.052 nan 8.280 nan 0.000 0.496 45 S N -0.991 114.473 115.700 -0.393 0.000 2.584 45 S HA 0.601 5.029 4.470 -0.069 0.000 0.280 45 S C -0.137 174.390 174.600 -0.122 0.000 1.162 45 S CA -0.179 57.802 58.200 -0.364 0.000 0.951 45 S CB 0.817 63.648 63.200 -0.615 0.000 1.108 45 S HN 1.151 nan 8.310 nan 0.000 0.464 46 G N -0.064 108.695 108.800 -0.068 0.000 2.326 46 G HA2 0.563 4.482 3.960 -0.069 0.000 0.478 46 G HA3 0.563 4.482 3.960 -0.069 0.000 0.478 46 G C 0.056 174.951 174.900 -0.009 0.000 1.551 46 G CA 0.713 45.803 45.100 -0.016 0.000 0.946 46 G HN 1.478 nan 8.290 nan 0.000 0.671 47 E N -0.841 119.358 120.200 -0.002 0.000 2.208 47 E HA 0.487 4.796 4.350 -0.069 0.000 0.193 47 E C 1.738 178.350 176.600 0.020 0.000 0.988 47 E CA 2.109 58.505 56.400 -0.005 0.000 0.828 47 E CB 0.198 29.897 29.700 -0.000 0.000 0.763 47 E HN 2.407 nan 8.360 nan 0.000 0.478 48 G N -2.780 106.053 108.800 0.056 0.000 2.559 48 G HA2 0.731 4.650 3.960 -0.069 0.000 0.291 48 G HA3 0.731 4.650 3.960 -0.069 0.000 0.291 48 G C -1.166 173.815 174.900 0.135 0.000 1.424 48 G CA 0.197 45.362 45.100 0.108 0.000 0.786 48 G HN 1.205 nan 8.290 nan 0.000 0.485 49 A N -1.090 121.847 122.820 0.195 0.000 2.566 49 A HA 0.854 5.133 4.320 -0.069 0.000 0.290 49 A C -0.516 177.142 177.584 0.124 0.000 1.071 49 A CA -0.329 51.780 52.037 0.121 0.000 0.658 49 A CB 0.953 19.994 19.000 0.067 0.000 1.285 49 A HN 1.224 nan 8.150 nan 0.000 0.427 50 T N 0.980 115.513 114.554 -0.034 0.000 2.845 50 T HA 0.626 4.934 4.350 -0.069 0.000 0.288 50 T C -1.358 173.225 174.700 -0.194 0.000 0.980 50 T CA 0.523 62.653 62.100 0.050 0.000 1.071 50 T CB 0.120 69.071 68.868 0.137 0.000 0.941 50 T HN 0.366 nan 8.240 nan 0.000 0.487 51 Y N 1.488 121.940 120.300 0.253 0.000 2.386 51 Y HA 0.525 5.035 4.550 -0.065 0.000 0.334 51 Y C -0.526 175.497 175.900 0.205 0.000 1.002 51 Y CA -1.227 57.009 58.100 0.227 0.000 1.068 51 Y CB 1.556 40.119 38.460 0.172 0.000 1.203 51 Y HN 0.471 nan 8.280 nan 0.000 0.443 52 L N 5.127 126.522 121.223 0.286 0.000 2.282 52 L HA 0.680 4.978 4.340 -0.069 0.000 0.288 52 L C -1.268 175.723 176.870 0.202 0.000 1.033 52 L CA -0.282 54.561 54.840 0.006 0.000 0.807 52 L CB 0.463 42.363 42.059 -0.265 0.000 1.209 52 L HN 0.571 nan 8.230 nan 0.000 0.423 53 I N 4.493 125.121 120.570 0.096 0.000 2.406 53 I HA 0.269 4.397 4.170 -0.069 0.000 0.290 53 I C -0.640 175.552 176.117 0.125 0.000 0.999 53 I CA -0.672 60.719 61.300 0.152 0.000 1.124 53 I CB 1.688 39.805 38.000 0.196 0.000 1.289 53 I HN 0.556 nan 8.210 nan 0.000 0.441 54 D N 6.861 127.349 120.400 0.146 0.000 2.339 54 D HA 0.136 4.734 4.640 -0.069 0.000 0.256 54 D C 0.551 176.864 176.300 0.021 0.000 1.214 54 D CA -0.030 54.036 54.000 0.110 0.000 0.877 54 D CB 1.133 42.047 40.800 0.191 0.000 1.111 54 D HN 0.343 nan 8.370 nan 0.000 0.478 55 M N 3.268 122.908 119.600 0.066 0.000 2.545 55 M HA 0.059 4.497 4.480 -0.069 0.000 0.264 55 M C 2.279 178.614 176.300 0.059 0.000 1.155 55 M CA 0.361 55.731 55.300 0.116 0.000 1.162 55 M CB -1.436 31.241 32.600 0.128 0.000 1.330 55 M HN 0.646 nan 8.290 nan 0.000 0.479 56 C N 0.508 119.826 119.300 0.029 0.000 2.508 56 C HA 0.236 4.654 4.460 -0.069 0.000 0.280 56 C C 2.800 177.782 174.990 -0.012 0.000 1.262 56 C CA 2.061 61.089 59.018 0.017 0.000 1.706 56 C CB -1.411 26.341 27.740 0.020 0.000 2.078 56 C HN 0.409 nan 8.230 nan 0.000 0.480 57 L N -0.768 120.443 121.223 -0.020 0.000 2.552 57 L HA 0.529 4.828 4.340 -0.069 0.000 0.227 57 L C 1.897 178.659 176.870 -0.180 0.000 1.146 57 L CA 2.825 57.632 54.840 -0.056 0.000 0.858 57 L CB -2.456 39.606 42.059 0.005 0.000 0.969 57 L HN 2.090 nan 8.230 nan 0.000 0.451 58 Q N -1.800 117.817 119.800 -0.305 0.000 2.456 58 Q HA 0.298 4.597 4.340 -0.069 0.000 0.325 58 Q C 0.085 175.490 176.000 -0.991 0.000 1.453 58 Q CA 1.737 57.034 55.803 -0.844 0.000 0.848 58 Q CB -2.978 25.355 28.738 -0.675 0.000 1.123 58 Q HN 2.700 nan 8.270 nan 0.000 0.374 59 Q N -2.218 117.166 119.800 -0.695 0.000 2.501 59 Q HA 1.129 5.428 4.340 -0.069 0.000 0.288 59 Q C -0.134 175.543 176.000 -0.538 0.000 1.051 59 Q CA 0.297 55.759 55.803 -0.569 0.000 0.788 59 Q CB 1.154 29.612 28.738 -0.467 0.000 1.469 59 Q HN 2.347 nan 8.270 nan 0.000 0.416 60 L N 0.370 121.245 121.223 -0.581 0.000 2.342 60 L HA 1.068 5.366 4.340 -0.069 0.000 0.271 60 L C -0.700 175.767 176.870 -0.671 0.000 1.008 60 L CA -1.079 53.523 54.840 -0.398 0.000 0.818 60 L CB 0.904 42.917 42.059 -0.076 0.000 1.296 60 L HN 0.883 nan 8.230 nan 0.000 0.427 61 F N 0.072 120.123 119.950 0.168 0.000 2.591 61 F HA 0.624 5.111 4.527 -0.068 0.000 0.309 61 F C 0.239 176.185 175.800 0.243 0.000 1.098 61 F CA -0.936 57.167 58.000 0.171 0.000 0.937 61 F CB 1.994 41.059 39.000 0.108 0.000 1.250 61 F HN 0.787 nan 8.300 nan 0.000 0.447 62 E N 1.895 122.314 120.200 0.365 0.000 2.248 62 E HA 0.716 5.025 4.350 -0.069 0.000 0.272 62 E C -1.247 175.423 176.600 0.118 0.000 1.008 62 E CA -0.727 55.758 56.400 0.142 0.000 0.856 62 E CB 2.187 31.955 29.700 0.113 0.000 1.120 62 E HN 0.580 nan 8.360 nan 0.000 0.397 63 I N 2.457 123.019 120.570 -0.014 0.000 2.359 63 I HA 0.241 4.370 4.170 -0.069 0.000 0.284 63 I C -0.009 176.165 176.117 0.095 0.000 1.018 63 I CA -0.731 60.658 61.300 0.149 0.000 1.173 63 I CB 0.872 39.053 38.000 0.301 0.000 1.326 63 I HN 0.294 nan 8.210 nan 0.000 0.462 64 K N 5.221 125.710 120.400 0.148 0.000 2.095 64 K HA 0.751 5.030 4.320 -0.069 0.000 0.252 64 K C -0.753 175.959 176.600 0.186 0.000 0.977 64 K CA -0.723 55.626 56.287 0.103 0.000 0.900 64 K CB 2.750 35.253 32.500 0.004 0.000 1.060 64 K HN 0.260 nan 8.250 nan 0.000 0.449 65 V N 1.473 121.448 119.914 0.102 0.000 2.656 65 V HA 0.360 4.439 4.120 -0.069 0.000 0.307 65 V C -0.714 175.447 176.094 0.111 0.000 1.051 65 V CA -1.116 61.196 62.300 0.021 0.000 0.893 65 V CB 1.423 33.158 31.823 -0.147 0.000 0.999 65 V HN 0.648 nan 8.190 nan 0.000 0.426 66 F N 3.806 123.780 119.950 0.041 0.000 2.375 66 F HA 0.706 5.191 4.527 -0.070 0.000 0.362 66 F C 0.188 175.972 175.800 -0.028 0.000 1.129 66 F CA -0.360 57.679 58.000 0.065 0.000 1.154 66 F CB 0.134 39.253 39.000 0.198 0.000 1.205 66 F HN 0.633 nan 8.300 nan 0.000 0.513 67 K N 5.069 125.126 120.400 -0.572 0.000 2.413 67 K HA 0.593 4.871 4.320 -0.069 0.000 0.257 67 K C -1.321 174.883 176.600 -0.661 0.000 0.946 67 K CA -0.755 55.216 56.287 -0.528 0.000 0.823 67 K CB 1.546 33.883 32.500 -0.271 0.000 1.109 67 K HN 0.813 nan 8.250 nan 0.000 0.427 68 E N 1.088 120.911 120.200 -0.628 0.000 2.292 68 E HA 0.555 4.864 4.350 -0.069 0.000 0.272 68 E C -0.475 175.867 176.600 -0.432 0.000 0.881 68 E CA -0.701 55.416 56.400 -0.472 0.000 0.754 68 E CB 1.378 30.845 29.700 -0.388 0.000 1.201 68 E HN 0.715 nan 8.360 nan 0.000 0.425 69 K N 2.650 122.764 120.400 -0.476 0.000 2.491 69 K HA 0.037 4.315 4.320 -0.069 0.000 0.279 69 K C -0.379 175.704 176.600 -0.862 0.000 1.026 69 K CA 1.043 56.886 56.287 -0.739 0.000 1.070 69 K CB -0.912 31.140 32.500 -0.748 0.000 0.887 69 K HN 0.845 nan 8.250 nan 0.000 0.481 70 H N -0.046 118.863 119.070 -0.269 0.000 3.006 70 H HA -0.117 4.397 4.556 -0.069 0.000 0.340 70 H C -0.336 174.764 175.328 -0.380 0.000 1.118 70 H CA 0.819 56.712 56.048 -0.260 0.000 1.110 70 H CB -1.734 27.907 29.762 -0.202 0.000 1.608 70 H HN 0.852 nan 8.280 nan 0.000 0.395 71 H N 0.294 119.298 119.070 -0.110 0.000 2.996 71 H HA 0.720 5.234 4.556 -0.070 0.000 0.368 71 H C -0.354 174.844 175.328 -0.215 0.000 1.185 71 H CA -0.505 55.425 56.048 -0.198 0.000 1.160 71 H CB 2.260 31.863 29.762 -0.264 0.000 1.820 71 H HN 0.521 nan 8.280 nan 0.000 0.547 72 S N 0.535 116.152 115.700 -0.139 0.000 2.596 72 S HA 0.609 5.037 4.470 -0.069 0.000 0.270 72 S C -1.652 172.817 174.600 -0.219 0.000 1.155 72 S CA -1.032 57.085 58.200 -0.139 0.000 0.827 72 S CB 1.900 65.066 63.200 -0.056 0.000 1.130 72 S HN 0.477 nan 8.310 nan 0.000 0.467 73 W N 0.386 121.663 121.300 -0.038 0.000 2.627 73 W HA 0.689 5.307 4.660 -0.070 0.000 0.339 73 W C -1.005 175.563 176.519 0.082 0.000 1.058 73 W CA -0.775 56.557 57.345 -0.021 0.000 1.223 73 W CB 1.124 30.599 29.460 0.026 0.000 1.389 73 W HN 0.460 nan 8.180 nan 0.000 0.541 74 F N 3.767 123.899 119.950 0.305 0.000 2.334 74 F HA 0.433 4.918 4.527 -0.069 0.000 0.367 74 F C -0.020 175.874 175.800 0.156 0.000 1.115 74 F CA -1.782 56.323 58.000 0.175 0.000 1.116 74 F CB 0.266 39.337 39.000 0.118 0.000 1.230 74 F HN 0.006 nan 8.300 nan 0.000 0.484 75 I N 5.426 126.157 120.570 0.269 0.000 2.359 75 I HA 0.195 4.323 4.170 -0.069 0.000 0.284 75 I C 0.395 176.547 176.117 0.058 0.000 1.018 75 I CA -0.206 61.150 61.300 0.093 0.000 1.173 75 I CB 0.389 38.385 38.000 -0.006 0.000 1.326 75 I HN 0.570 nan 8.210 nan 0.000 0.462 76 N N 3.979 122.703 118.700 0.039 0.000 1.222 76 N HA -0.267 4.432 4.740 -0.069 0.000 0.134 76 N C 0.191 175.690 175.510 -0.018 0.000 0.787 76 N CA 1.170 54.224 53.050 0.005 0.000 0.929 76 N CB -0.363 38.118 38.487 -0.010 0.000 1.170 76 N HN 0.568 nan 8.380 nan 0.000 0.541 77 Q N 1.661 121.441 119.800 -0.033 0.000 2.936 77 Q HA 0.383 4.681 4.340 -0.069 0.000 0.383 77 Q C -0.447 175.525 176.000 -0.047 0.000 1.167 77 Q CA 0.007 55.772 55.803 -0.064 0.000 1.038 77 Q CB -0.074 28.633 28.738 -0.052 0.000 1.409 77 Q HN 0.561 nan 8.270 nan 0.000 0.448 78 S N -2.379 113.306 115.700 -0.026 0.000 2.595 78 S HA 0.513 4.941 4.470 -0.069 0.000 0.270 78 S C -1.287 173.405 174.600 0.153 0.000 1.145 78 S CA -0.839 57.382 58.200 0.035 0.000 0.825 78 S CB 2.002 65.230 63.200 0.047 0.000 1.107 78 S HN 0.032 nan 8.310 nan 0.000 0.461 79 V N 1.423 121.465 119.914 0.212 0.000 2.495 79 V HA 0.796 4.875 4.120 -0.069 0.000 0.298 79 V C -1.184 175.047 176.094 0.227 0.000 1.031 79 V CA -0.203 62.307 62.300 0.351 0.000 0.871 79 V CB 1.656 33.731 31.823 0.420 0.000 0.988 79 V HN 1.062 nan 8.190 nan 0.000 0.432 80 Q N 4.478 124.430 119.800 0.253 0.000 2.333 80 Q HA 0.540 4.838 4.340 -0.069 0.000 0.268 80 Q C -0.234 175.893 176.000 0.212 0.000 1.007 80 Q CA -0.284 55.649 55.803 0.217 0.000 0.810 80 Q CB 1.857 30.738 28.738 0.238 0.000 1.264 80 Q HN 0.972 nan 8.270 nan 0.000 0.452 81 S N 2.317 118.101 115.700 0.141 0.000 2.600 81 S HA 0.679 5.108 4.470 -0.069 0.000 0.265 81 S C 1.057 175.711 174.600 0.090 0.000 1.325 81 S CA 0.227 58.483 58.200 0.092 0.000 1.002 81 S CB 1.182 64.422 63.200 0.066 0.000 0.921 81 S HN 1.458 nan 8.310 nan 0.000 0.554 82 G N 1.069 109.889 108.800 0.033 0.000 2.729 82 G HA2 0.049 3.968 3.960 -0.069 0.000 0.216 82 G HA3 0.049 3.968 3.960 -0.069 0.000 0.216 82 G C 1.235 176.109 174.900 -0.043 0.000 1.252 82 G CA 0.549 45.649 45.100 0.001 0.000 0.751 82 G HN 2.487 nan 8.290 nan 0.000 0.527 83 G N 0.055 108.820 108.800 -0.058 0.000 2.182 83 G HA2 -0.088 3.831 3.960 -0.069 0.000 0.248 83 G HA3 -0.088 3.831 3.960 -0.069 0.000 0.248 83 G C 0.325 175.175 174.900 -0.082 0.000 1.042 83 G CA 0.645 45.496 45.100 -0.415 0.000 0.775 83 G HN 1.508 nan 8.290 nan 0.000 0.501 84 L N -0.689 120.652 121.223 0.197 0.000 2.426 84 L HA 0.589 4.888 4.340 -0.069 0.000 0.271 84 L C 0.499 177.559 176.870 0.316 0.000 1.169 84 L CA -0.728 54.188 54.840 0.127 0.000 0.836 84 L CB 0.900 42.908 42.059 -0.085 0.000 1.112 84 L HN 0.150 nan 8.230 nan 0.000 0.465 85 L N 3.071 124.394 121.223 0.166 0.000 2.372 85 L HA 0.425 4.724 4.340 -0.069 0.000 0.273 85 L C -0.634 176.077 176.870 -0.265 0.000 0.989 85 L CA -0.108 54.758 54.840 0.043 0.000 0.841 85 L CB 1.038 43.170 42.059 0.122 0.000 1.225 85 L HN 0.425 nan 8.230 nan 0.000 0.414 86 H N 4.548 123.388 119.070 -0.383 0.000 2.487 86 H HA 0.587 5.101 4.556 -0.070 0.000 0.333 86 H C -1.163 173.862 175.328 -0.504 0.000 1.114 86 H CA 0.325 56.062 56.048 -0.518 0.000 1.310 86 H CB 1.048 30.040 29.762 -1.284 0.000 1.462 86 H HN 0.445 nan 8.280 nan 0.000 0.516 87 F N 0.617 120.568 119.950 0.001 0.000 2.529 87 F HA 0.535 5.020 4.527 -0.069 0.000 0.320 87 F C -0.224 175.704 175.800 0.214 0.000 1.118 87 F CA -1.019 57.047 58.000 0.109 0.000 0.915 87 F CB 1.681 40.722 39.000 0.069 0.000 1.161 87 F HN 0.560 nan 8.300 nan 0.000 0.445 88 A N 2.194 125.250 122.820 0.393 0.000 2.322 88 A HA 0.636 4.914 4.320 -0.069 0.000 0.327 88 A C -0.346 177.364 177.584 0.210 0.000 1.394 88 A CA -0.530 51.673 52.037 0.277 0.000 0.921 88 A CB -0.163 18.889 19.000 0.086 0.000 1.153 88 A HN 0.694 nan 8.150 nan 0.000 0.523 89 T N 1.016 115.742 114.554 0.288 0.000 2.797 89 T HA 0.622 4.930 4.350 -0.069 0.000 0.279 89 T C -2.968 171.972 174.700 0.399 0.000 0.991 89 T CA -2.316 59.952 62.100 0.279 0.000 0.979 89 T CB 1.303 70.276 68.868 0.176 0.000 0.943 89 T HN 0.268 nan 8.240 nan 0.000 0.444 90 P HA 0.141 nan 4.420 nan 0.000 0.261 90 P C -0.671 176.731 177.300 0.171 0.000 1.173 90 P CA -0.153 63.161 63.100 0.357 0.000 0.760 90 P CB 0.232 32.095 31.700 0.271 0.000 0.783 91 M N 3.270 122.925 119.600 0.090 0.000 2.404 91 M HA 0.319 4.758 4.480 -0.069 0.000 0.338 91 M C -0.578 175.787 176.300 0.108 0.000 1.150 91 M CA -0.527 54.846 55.300 0.123 0.000 1.016 91 M CB 1.158 33.878 32.600 0.200 0.000 1.672 91 M HN 0.042 nan 8.290 nan 0.000 0.448 92 D N 5.417 125.956 120.400 0.232 0.000 2.365 92 D HA 0.295 4.893 4.640 -0.069 0.000 0.237 92 D C -1.955 174.508 176.300 0.271 0.000 1.190 92 D CA -1.767 52.401 54.000 0.280 0.000 0.867 92 D CB 1.379 42.461 40.800 0.470 0.000 1.050 92 D HN 0.390 nan 8.370 nan 0.000 0.491 93 P HA -0.145 nan 4.420 nan 0.000 0.222 93 P C 1.481 178.785 177.300 0.007 0.000 1.142 93 P CA 0.171 63.300 63.100 0.048 0.000 0.788 93 P CB 0.306 32.011 31.700 0.008 0.000 0.767 94 L N -1.646 119.558 121.223 -0.032 0.000 2.079 94 L HA -0.147 4.151 4.340 -0.069 0.000 0.210 94 L C 1.957 178.697 176.870 -0.217 0.000 1.081 94 L CA 1.801 56.503 54.840 -0.230 0.000 0.752 94 L CB -1.402 40.414 42.059 -0.405 0.000 0.896 94 L HN -0.075 nan 8.230 nan 0.000 0.433 95 F N -1.249 118.739 119.950 0.063 0.000 2.163 95 F HA -0.122 4.363 4.527 -0.070 0.000 0.297 95 F C 2.520 178.350 175.800 0.049 0.000 1.094 95 F CA 1.625 59.693 58.000 0.112 0.000 1.290 95 F CB -1.084 38.018 39.000 0.170 0.000 1.017 95 F HN 0.085 nan 8.300 nan 0.000 0.483 96 L N 0.072 121.403 121.223 0.180 0.000 2.156 96 L HA 0.151 4.449 4.340 -0.069 0.000 0.208 96 L C 2.549 179.351 176.870 -0.114 0.000 1.095 96 L CA 1.830 56.685 54.840 0.026 0.000 0.770 96 L CB -2.060 39.939 42.059 -0.100 0.000 0.914 96 L HN 0.280 nan 8.230 nan 0.000 0.439 97 L N -2.088 119.053 121.223 -0.137 0.000 2.492 97 L HA 0.330 4.628 4.340 -0.069 0.000 0.223 97 L C 2.505 179.262 176.870 -0.188 0.000 1.132 97 L CA 1.528 56.236 54.840 -0.220 0.000 0.850 97 L CB -1.159 40.770 42.059 -0.216 0.000 0.966 97 L HN 0.580 nan 8.230 nan 0.000 0.454 98 L N -0.455 120.699 121.223 -0.115 0.000 2.046 98 L HA -0.193 4.106 4.340 -0.069 0.000 0.208 98 L C 2.956 179.838 176.870 0.020 0.000 1.077 98 L CA 2.081 56.889 54.840 -0.053 0.000 0.747 98 L CB -0.357 41.697 42.059 -0.008 0.000 0.896 98 L HN 0.881 nan 8.230 nan 0.000 0.432 99 H N -2.998 116.104 119.070 0.054 0.000 2.518 99 H HA -0.264 4.242 4.556 -0.083 0.000 0.289 99 H C 1.869 177.235 175.328 0.063 0.000 1.051 99 H CA 1.737 57.818 56.048 0.054 0.000 1.280 99 H CB -0.920 28.872 29.762 0.050 0.000 1.380 99 H HN 0.495 nan 8.280 nan 0.000 0.566 100 Y N 0.529 120.695 120.300 -0.223 0.000 2.352 100 Y HA -0.011 4.550 4.550 0.018 0.000 0.292 100 Y C 2.490 178.368 175.900 -0.036 0.000 1.136 100 Y CA 2.270 60.299 58.100 -0.120 0.000 1.227 100 Y CB -0.024 38.311 38.460 -0.210 0.000 0.991 100 Y HN 0.357 nan 8.280 nan 0.000 0.545 101 L N -1.911 119.364 121.223 0.086 0.000 2.526 101 L HA 0.273 4.572 4.340 -0.069 0.000 0.210 101 L C 2.645 179.533 176.870 0.029 0.000 1.048 101 L CA 1.077 55.946 54.840 0.047 0.000 0.852 101 L CB -1.751 40.353 42.059 0.075 0.000 1.128 101 L HN 0.302 nan 8.230 nan 0.000 0.482 102 L N 0.622 121.873 121.223 0.046 0.000 2.113 102 L HA -0.280 4.018 4.340 -0.069 0.000 0.221 102 L C 3.003 179.896 176.870 0.040 0.000 1.084 102 L CA 4.771 59.642 54.840 0.051 0.000 0.787 102 L CB -2.512 39.596 42.059 0.081 0.000 0.893 102 L HN 0.878 nan 8.230 nan 0.000 0.440 103 K N -0.977 119.441 120.400 0.029 0.000 2.148 103 K HA 0.247 4.526 4.320 -0.069 0.000 0.204 103 K C 2.600 179.203 176.600 0.005 0.000 1.050 103 K CA 2.386 58.681 56.287 0.013 0.000 0.942 103 K CB -1.315 31.184 32.500 -0.001 0.000 0.724 103 K HN 1.419 nan 8.250 nan 0.000 0.446 104 A N -0.678 122.142 122.820 0.000 0.000 1.858 104 A HA 0.301 4.580 4.320 -0.069 0.000 0.216 104 A C 2.620 180.210 177.584 0.011 0.000 1.190 104 A CA 2.369 54.406 52.037 0.001 0.000 0.617 104 A CB -0.803 18.197 19.000 0.001 0.000 0.827 104 A HN 1.668 nan 8.150 nan 0.000 0.443 105 G N -3.212 105.599 108.800 0.019 0.000 2.225 105 G HA2 0.149 4.068 3.960 -0.069 0.000 0.254 105 G HA3 0.149 4.068 3.960 -0.069 0.000 0.254 105 G C 0.416 175.329 174.900 0.023 0.000 0.988 105 G CA 1.698 46.812 45.100 0.023 0.000 0.625 105 G HN 1.678 nan 8.290 nan 0.000 0.527 124 D N -0.255 120.178 120.400 0.055 0.000 2.395 124 D HA 0.108 4.706 4.640 -0.069 0.000 0.213 124 D C 1.299 177.606 176.300 0.011 0.000 1.110 124 D CA -0.003 54.020 54.000 0.038 0.000 0.835 124 D CB 0.712 41.549 40.800 0.061 0.000 0.965 124 D HN 0.121 nan 8.370 nan 0.000 0.505 125 C N 1.538 120.856 119.300 0.031 0.000 2.392 125 C HA -0.241 4.177 4.460 -0.069 0.000 0.276 125 C C 3.035 177.984 174.990 -0.070 0.000 1.212 125 C CA 2.306 61.332 59.018 0.013 0.000 1.791 125 C CB -0.985 26.814 27.740 0.099 0.000 2.063 125 C HN 0.544 nan 8.230 nan 0.000 0.481 126 T N -0.625 113.891 114.554 -0.062 0.000 2.555 126 T HA -0.219 4.090 4.350 -0.069 0.000 0.264 126 T C 2.051 176.641 174.700 -0.184 0.000 1.083 126 T CA 2.784 64.819 62.100 -0.109 0.000 1.179 126 T CB -1.084 67.744 68.868 -0.067 0.000 0.863 126 T HN 0.647 nan 8.240 nan 0.000 0.412 127 L N 2.161 123.277 121.223 -0.179 0.000 2.191 127 L HA 0.485 4.783 4.340 -0.069 0.000 0.212 127 L C 3.700 180.311 176.870 -0.431 0.000 1.103 127 L CA 2.317 56.985 54.840 -0.286 0.000 0.769 127 L CB -2.311 39.636 42.059 -0.186 0.000 0.908 127 L HN 0.752 nan 8.230 nan 0.000 0.438 128 L N -1.183 119.885 121.223 -0.259 0.000 2.012 128 L HA 0.101 4.400 4.340 -0.069 0.000 0.210 128 L C 2.963 179.694 176.870 -0.232 0.000 1.073 128 L CA 3.592 58.315 54.840 -0.194 0.000 0.748 128 L CB -1.773 40.213 42.059 -0.122 0.000 0.891 128 L HN 1.010 nan 8.230 nan 0.000 0.431 129 L N -1.154 119.900 121.223 -0.282 0.000 2.168 129 L HA 0.331 4.629 4.340 -0.069 0.000 0.203 129 L C 2.126 178.826 176.870 -0.283 0.000 1.078 129 L CA 0.966 55.652 54.840 -0.257 0.000 0.780 129 L CB -0.925 40.943 42.059 -0.318 0.000 0.939 129 L HN 0.646 nan 8.230 nan 0.000 0.451 130 R N 0.695 120.965 120.500 -0.382 0.000 2.586 130 R HA 0.249 4.547 4.340 -0.069 0.000 0.346 130 R C -1.614 174.400 176.300 -0.476 0.000 1.044 130 R CA 0.271 56.161 56.100 -0.351 0.000 1.004 130 R CB -0.712 29.403 30.300 -0.309 0.000 0.968 130 R HN 0.483 nan 8.270 nan 0.000 0.438 131 F N 3.073 122.973 119.950 -0.082 0.000 2.713 131 F HA 0.386 4.873 4.527 -0.067 0.000 0.311 131 F C -1.926 173.840 175.800 -0.056 0.000 1.141 131 F CA -2.464 55.497 58.000 -0.065 0.000 0.939 131 F CB 1.410 40.368 39.000 -0.071 0.000 1.325 131 F HN 0.409 nan 8.300 nan 0.000 0.453 132 P HA 0.366 nan 4.420 nan 0.000 0.272 132 P C 0.027 177.352 177.300 0.042 0.000 1.223 132 P CA 0.825 63.967 63.100 0.069 0.000 0.784 132 P CB 0.747 32.468 31.700 0.034 0.000 0.923 133 E N -1.810 118.404 120.200 0.024 0.000 3.070 133 E HA -0.226 4.083 4.350 -0.069 0.000 0.285 133 E C 1.161 177.772 176.600 0.019 0.000 0.972 133 E CA 1.477 57.887 56.400 0.017 0.000 0.915 133 E CB -2.565 27.139 29.700 0.006 0.000 1.466 133 E HN 0.535 nan 8.360 nan 0.000 0.432 134 L N -1.723 119.510 121.223 0.018 0.000 2.034 134 L HA 0.488 4.787 4.340 -0.069 0.000 0.203 134 L C 3.053 179.913 176.870 -0.017 0.000 1.074 134 L CA 3.004 57.837 54.840 -0.011 0.000 0.748 134 L CB -1.846 40.190 42.059 -0.039 0.000 0.905 134 L HN 1.413 nan 8.230 nan 0.000 0.439 135 E N 1.565 121.773 120.200 0.012 0.000 2.118 135 E HA -0.283 4.025 4.350 -0.069 0.000 0.195 135 E C 2.115 178.747 176.600 0.054 0.000 0.992 135 E CA 1.632 58.076 56.400 0.073 0.000 0.804 135 E CB -0.832 28.929 29.700 0.102 0.000 0.741 135 E HN 0.902 nan 8.360 nan 0.000 0.458 136 K N -0.496 119.924 120.400 0.033 0.000 2.288 136 K HA 0.089 4.367 4.320 -0.069 0.000 0.201 136 K C 2.541 179.183 176.600 0.070 0.000 1.048 136 K CA 1.447 57.752 56.287 0.031 0.000 0.956 136 K CB -0.166 32.349 32.500 0.024 0.000 0.746 136 K HN 0.401 nan 8.250 nan 0.000 0.461 137 S N 1.958 117.703 115.700 0.075 0.000 2.439 137 S HA 0.153 4.582 4.470 -0.069 0.000 0.224 137 S C 2.132 176.786 174.600 0.089 0.000 1.029 137 S CA 0.085 58.358 58.200 0.121 0.000 0.946 137 S CB -0.300 62.913 63.200 0.022 0.000 0.797 137 S HN 0.105 nan 8.310 nan 0.000 0.504 138 L N 1.030 122.258 121.223 0.008 0.000 2.187 138 L HA -0.114 4.184 4.340 -0.069 0.000 0.213 138 L C 2.799 179.665 176.870 -0.006 0.000 1.100 138 L CA 1.030 55.851 54.840 -0.032 0.000 0.765 138 L CB -0.394 41.655 42.059 -0.017 0.000 0.904 138 L HN 0.490 nan 8.230 nan 0.000 0.437 139 R N -1.141 119.363 120.500 0.006 0.000 4.054 139 R HA 0.004 4.303 4.340 -0.069 0.000 0.227 139 R C 0.955 177.164 176.300 -0.152 0.000 1.902 139 R CA 0.418 56.483 56.100 -0.057 0.000 1.590 139 R CB -1.672 28.584 30.300 -0.073 0.000 1.245 139 R HN 0.471 nan 8.270 nan 0.000 0.647 140 H N -2.230 116.740 119.070 -0.167 0.000 2.735 140 H HA 0.211 4.724 4.556 -0.071 0.000 0.250 140 H C 0.897 176.035 175.328 -0.317 0.000 0.948 140 H CA 1.431 57.336 56.048 -0.238 0.000 1.137 140 H CB 1.181 30.685 29.762 -0.430 0.000 1.440 140 H HN 0.247 nan 8.280 nan 0.000 0.444 141 V N -0.238 119.524 119.914 -0.253 0.000 2.948 141 V HA 0.145 4.223 4.120 -0.069 0.000 0.234 141 V C 2.166 178.186 176.094 -0.123 0.000 1.205 141 V CA 1.576 63.716 62.300 -0.267 0.000 1.234 141 V CB 0.202 31.724 31.823 -0.501 0.000 1.020 141 V HN 0.538 nan 8.190 nan 0.000 0.491 142 T N -0.042 114.453 114.554 -0.099 0.000 3.203 142 T HA 0.650 4.958 4.350 -0.069 0.000 0.183 142 T C 0.583 175.291 174.700 0.013 0.000 0.730 142 T CA 1.425 63.514 62.100 -0.017 0.000 2.473 142 T CB -0.120 68.754 68.868 0.010 0.000 2.163 142 T HN 0.585 nan 8.240 nan 0.000 0.381 152 Y N 0.982 121.159 120.300 -0.206 0.000 2.359 152 Y HA 0.755 5.260 4.550 -0.076 0.000 0.334 152 Y C -0.417 175.270 175.900 -0.355 0.000 1.058 152 Y CA -1.285 56.718 58.100 -0.161 0.000 1.244 152 Y CB 0.228 38.633 38.460 -0.093 0.000 1.187 152 Y HN 0.318 nan 8.280 nan 0.000 0.510 153 Y N 2.650 123.024 120.300 0.124 0.000 2.350 153 Y HA 0.671 5.176 4.550 -0.076 0.000 0.338 153 Y C 0.021 175.976 175.900 0.091 0.000 0.961 153 Y CA -0.839 57.296 58.100 0.057 0.000 1.100 153 Y CB 1.758 40.221 38.460 0.005 0.000 1.179 153 Y HN 0.796 nan 8.280 nan 0.000 0.454 154 K N 1.236 121.752 120.400 0.193 0.000 2.471 154 K HA 0.737 5.015 4.320 -0.069 0.000 0.252 154 K C -0.895 175.759 176.600 0.090 0.000 0.938 154 K CA -0.325 56.040 56.287 0.130 0.000 0.796 154 K CB -0.249 32.315 32.500 0.107 0.000 1.161 154 K HN 0.812 nan 8.250 nan 0.000 0.425 155 Y N 0.855 121.197 120.300 0.070 0.000 2.497 155 Y HA 0.510 5.018 4.550 -0.069 0.000 0.334 155 Y C 0.898 176.816 175.900 0.029 0.000 1.199 155 Y CA -0.084 58.040 58.100 0.039 0.000 1.425 155 Y CB 0.125 38.605 38.460 0.033 0.000 1.291 155 Y HN 1.365 nan 8.280 nan 0.000 0.562 156 S N 1.113 116.822 115.700 0.016 0.000 2.605 156 S HA 0.564 4.992 4.470 -0.069 0.000 0.308 156 S C 0.828 175.441 174.600 0.022 0.000 1.113 156 S CA -0.132 58.079 58.200 0.019 0.000 1.049 156 S CB 1.187 64.396 63.200 0.015 0.000 1.001 156 S HN 1.847 nan 8.310 nan 0.000 0.480 157 S N 2.316 118.035 115.700 0.032 0.000 2.406 157 S HA 0.148 4.576 4.470 -0.069 0.000 0.228 157 S C 1.828 176.462 174.600 0.055 0.000 1.020 157 S CA 1.261 59.487 58.200 0.044 0.000 0.965 157 S CB -0.947 62.280 63.200 0.044 0.000 0.798 157 S HN 1.095 nan 8.310 nan 0.000 0.488 158 E N 1.706 121.935 120.200 0.048 0.000 2.031 158 E HA -0.162 4.147 4.350 -0.069 0.000 0.193 158 E C 2.019 178.660 176.600 0.068 0.000 0.994 158 E CA 1.698 58.130 56.400 0.053 0.000 0.800 158 E CB -0.759 28.965 29.700 0.040 0.000 0.752 158 E HN 0.774 nan 8.360 nan 0.000 0.447 159 K N -0.151 120.284 120.400 0.058 0.000 2.097 159 K HA -0.081 4.198 4.320 -0.069 0.000 0.206 159 K C 2.612 179.291 176.600 0.132 0.000 1.049 159 K CA 1.725 58.055 56.287 0.072 0.000 0.933 159 K CB -0.229 32.287 32.500 0.026 0.000 0.717 159 K HN 0.402 nan 8.250 nan 0.000 0.442 160 T N 1.243 115.860 114.554 0.105 0.000 2.708 160 T HA -0.159 4.150 4.350 -0.069 0.000 0.266 160 T C 2.306 177.176 174.700 0.283 0.000 1.037 160 T CA 1.727 63.926 62.100 0.166 0.000 1.146 160 T CB -0.772 68.144 68.868 0.079 0.000 0.865 160 T HN 0.256 nan 8.240 nan 0.000 0.435 161 L N 1.396 122.731 121.223 0.186 0.000 2.083 161 L HA 0.160 4.459 4.340 -0.069 0.000 0.209 161 L C 2.961 179.927 176.870 0.160 0.000 1.083 161 L CA 2.610 57.548 54.840 0.163 0.000 0.752 161 L CB -2.254 39.874 42.059 0.115 0.000 0.899 161 L HN 0.595 nan 8.230 nan 0.000 0.433 162 K N -1.250 119.249 120.400 0.165 0.000 2.057 162 K HA -0.220 4.059 4.320 -0.069 0.000 0.206 162 K C 1.974 178.689 176.600 0.192 0.000 1.050 162 K CA 1.531 57.907 56.287 0.148 0.000 0.935 162 K CB -1.364 31.215 32.500 0.131 0.000 0.715 162 K HN 0.927 nan 8.250 nan 0.000 0.439 163 W N 1.005 122.338 121.300 0.055 0.000 2.379 163 W HA -0.032 4.591 4.660 -0.062 0.000 0.307 163 W C 2.363 178.901 176.519 0.033 0.000 1.200 163 W CA 2.666 60.046 57.345 0.059 0.000 1.297 163 W CB -0.242 29.256 29.460 0.064 0.000 1.140 163 W HN 0.284 nan 8.180 nan 0.000 0.507 164 L N 1.016 122.294 121.223 0.091 0.000 2.083 164 L HA -0.051 4.248 4.340 -0.069 0.000 0.209 164 L C 2.173 178.986 176.870 -0.094 0.000 1.083 164 L CA 3.520 58.292 54.840 -0.114 0.000 0.752 164 L CB -2.425 39.723 42.059 0.149 0.000 0.899 164 L HN 0.376 nan 8.230 nan 0.000 0.433 165 E N 0.340 120.540 120.200 0.000 0.000 2.110 165 E HA -0.170 4.139 4.350 -0.069 0.000 0.193 165 E C 2.503 179.081 176.600 -0.035 0.000 0.988 165 E CA 2.627 59.033 56.400 0.010 0.000 0.804 165 E CB -1.062 28.663 29.700 0.041 0.000 0.745 165 E HN 0.910 nan 8.360 nan 0.000 0.458 166 K N 1.316 121.674 120.400 -0.071 0.000 2.097 166 K HA -0.072 4.207 4.320 -0.069 0.000 0.205 166 K C 2.282 178.796 176.600 -0.145 0.000 1.050 166 K CA 1.527 57.762 56.287 -0.086 0.000 0.938 166 K CB -0.414 32.047 32.500 -0.065 0.000 0.718 166 K HN 0.367 nan 8.250 nan 0.000 0.442 167 K N 0.342 120.585 120.400 -0.263 0.000 2.057 167 K HA -0.053 4.226 4.320 -0.069 0.000 0.207 167 K C 2.193 178.717 176.600 -0.126 0.000 1.049 167 K CA 1.350 57.481 56.287 -0.260 0.000 0.931 167 K CB -0.501 31.743 32.500 -0.427 0.000 0.714 167 K HN 0.231 nan 8.250 nan 0.000 0.440 168 V N 2.763 122.628 119.914 -0.082 0.000 2.332 168 V HA -0.268 3.810 4.120 -0.069 0.000 0.248 168 V C 2.008 178.093 176.094 -0.015 0.000 1.055 168 V CA 1.746 64.035 62.300 -0.017 0.000 1.038 168 V CB -0.542 31.302 31.823 0.036 0.000 0.651 168 V HN 0.350 nan 8.190 nan 0.000 0.450 169 N N -0.274 118.408 118.700 -0.029 0.000 2.216 169 N HA -0.186 4.512 4.740 -0.069 0.000 0.183 169 N C 1.966 177.451 175.510 -0.043 0.000 1.017 169 N CA 1.307 54.339 53.050 -0.029 0.000 0.861 169 N CB -0.193 38.279 38.487 -0.024 0.000 0.986 169 N HN 0.598 nan 8.380 nan 0.000 0.428 170 Q N 0.700 120.468 119.800 -0.053 0.000 2.124 170 Q HA -0.119 4.180 4.340 -0.069 0.000 0.202 170 Q C 1.658 177.629 176.000 -0.047 0.000 0.977 170 Q CA 1.810 57.581 55.803 -0.052 0.000 0.850 170 Q CB 0.009 28.706 28.738 -0.068 0.000 0.901 170 Q HN 0.462 nan 8.270 nan 0.000 0.429 171 T N -3.296 111.231 114.554 -0.044 0.000 3.113 171 T HA 0.111 4.419 4.350 -0.069 0.000 0.256 171 T C 1.771 176.452 174.700 -0.031 0.000 1.131 171 T CA 0.715 62.797 62.100 -0.031 0.000 1.074 171 T CB 0.010 68.864 68.868 -0.024 0.000 0.944 171 T HN 0.201 nan 8.240 nan 0.000 0.516 172 V N 1.104 120.989 119.914 -0.048 0.000 2.649 172 V HA 0.162 4.241 4.120 -0.069 0.000 0.248 172 V C 2.774 178.773 176.094 -0.160 0.000 1.054 172 V CA 1.340 63.582 62.300 -0.096 0.000 1.073 172 V CB -0.700 31.082 31.823 -0.069 0.000 0.699 172 V HN 0.388 nan 8.190 nan 0.000 0.463 173 V N 0.791 120.642 119.914 -0.106 0.000 2.295 173 V HA -0.217 3.861 4.120 -0.069 0.000 0.246 173 V C 3.008 179.044 176.094 -0.097 0.000 1.049 173 V CA 2.141 64.382 62.300 -0.098 0.000 1.024 173 V CB -0.838 30.948 31.823 -0.062 0.000 0.648 173 V HN 0.702 nan 8.190 nan 0.000 0.447 174 A N -0.034 122.743 122.820 -0.072 0.000 1.902 174 A HA -0.083 4.195 4.320 -0.069 0.000 0.217 174 A C 2.344 179.888 177.584 -0.067 0.000 1.181 174 A CA 2.308 54.313 52.037 -0.054 0.000 0.623 174 A CB -0.908 18.073 19.000 -0.032 0.000 0.818 174 A HN 0.701 nan 8.150 nan 0.000 0.443 175 L N -1.038 120.132 121.223 -0.088 0.000 2.275 175 L HA 0.132 4.430 4.340 -0.069 0.000 0.215 175 L C 2.780 179.542 176.870 -0.180 0.000 1.119 175 L CA 2.794 57.574 54.840 -0.101 0.000 0.790 175 L CB -2.335 39.680 42.059 -0.074 0.000 0.919 175 L HN 0.715 nan 8.230 nan 0.000 0.443 176 K N -0.694 119.565 120.400 -0.235 0.000 2.137 176 K HA 0.462 4.740 4.320 -0.069 0.000 0.202 176 K C 2.494 179.027 176.600 -0.112 0.000 1.052 176 K CA 1.599 57.751 56.287 -0.226 0.000 0.961 176 K CB -0.927 31.424 32.500 -0.249 0.000 0.741 176 K HN 0.951 nan 8.250 nan 0.000 0.452 177 A N 1.268 124.037 122.820 -0.086 0.000 1.874 177 A HA -0.001 4.278 4.320 -0.069 0.000 0.214 177 A C 2.435 179.997 177.584 -0.037 0.000 1.189 177 A CA 1.893 53.900 52.037 -0.051 0.000 0.615 177 A CB -1.069 17.907 19.000 -0.041 0.000 0.830 177 A HN 0.717 nan 8.150 nan 0.000 0.443 178 N N -0.962 117.716 118.700 -0.036 0.000 2.409 178 N HA 0.180 4.879 4.740 -0.069 0.000 0.179 178 N C 0.954 176.451 175.510 -0.020 0.000 1.032 178 N CA 2.004 55.041 53.050 -0.022 0.000 0.898 178 N CB -1.283 37.194 38.487 -0.016 0.000 0.971 178 N HN 1.844 nan 8.380 nan 0.000 0.441 179 N N -2.328 116.354 118.700 -0.030 0.000 2.663 179 N HA 0.240 4.939 4.740 -0.069 0.000 0.263 179 N C 0.293 175.797 175.510 -0.011 0.000 1.109 179 N CA 0.798 53.838 53.050 -0.017 0.000 0.701 179 N CB -2.363 36.118 38.487 -0.009 0.000 0.879 179 N HN 1.808 nan 8.380 nan 0.000 0.550 180 V N -0.507 119.396 119.914 -0.018 0.000 2.397 180 V HA 0.672 4.750 4.120 -0.069 0.000 0.262 180 V C 0.961 176.995 176.094 -0.100 0.000 1.047 180 V CA 0.652 62.922 62.300 -0.051 0.000 1.003 180 V CB -0.334 31.458 31.823 -0.052 0.000 1.037 180 V HN 1.512 nan 8.190 nan 0.000 0.480 204 D N -1.037 119.242 120.400 -0.201 0.000 2.264 204 D HA 0.025 4.624 4.640 -0.069 0.000 0.208 204 D C 1.449 177.632 176.300 -0.195 0.000 0.966 204 D CA 1.876 55.733 54.000 -0.239 0.000 0.864 204 D CB -0.628 39.979 40.800 -0.322 0.000 0.933 204 D HN 0.534 nan 8.370 nan 0.000 0.499 205 Y N 0.419 120.707 120.300 -0.018 0.000 2.333 205 Y HA 0.082 4.590 4.550 -0.070 0.000 0.290 205 Y C 3.258 179.187 175.900 0.048 0.000 1.144 205 Y CA 0.774 58.884 58.100 0.016 0.000 1.228 205 Y CB -0.918 37.538 38.460 -0.006 0.000 0.985 205 Y HN 0.269 nan 8.280 nan 0.000 0.542 206 V N 1.058 121.045 119.914 0.122 0.000 2.250 206 V HA -0.402 3.677 4.120 -0.069 0.000 0.253 206 V C 2.401 178.524 176.094 0.048 0.000 1.065 206 V CA 4.194 66.517 62.300 0.037 0.000 1.039 206 V CB -1.475 30.298 31.823 -0.084 0.000 0.647 206 V HN 0.378 nan 8.190 nan 0.000 0.446 207 R N -1.720 118.800 120.500 0.033 0.000 2.073 207 R HA -0.126 4.172 4.340 -0.069 0.000 0.229 207 R C 2.209 178.611 176.300 0.170 0.000 1.120 207 R CA 1.719 57.866 56.100 0.079 0.000 0.967 207 R CB -1.456 28.874 30.300 0.050 0.000 0.862 207 R HN 0.878 nan 8.270 nan 0.000 0.436 208 Y N 0.800 121.137 120.300 0.061 0.000 2.133 208 Y HA -0.009 4.500 4.550 -0.068 0.000 0.287 208 Y C 2.941 178.878 175.900 0.061 0.000 1.134 208 Y CA 1.604 59.741 58.100 0.061 0.000 1.133 208 Y CB -0.400 38.096 38.460 0.062 0.000 0.987 208 Y HN 0.373 nan 8.280 nan 0.000 0.502 209 A N -0.589 122.391 122.820 0.268 0.000 1.972 209 A HA -0.273 4.006 4.320 -0.069 0.000 0.219 209 A C 2.253 179.877 177.584 0.067 0.000 1.169 209 A CA 1.924 54.053 52.037 0.154 0.000 0.635 209 A CB -1.282 17.802 19.000 0.140 0.000 0.810 209 A HN 0.771 nan 8.150 nan 0.000 0.446 210 H N -0.281 118.794 119.070 0.009 0.000 2.357 210 H HA -0.081 4.433 4.556 -0.070 0.000 0.301 210 H C 2.187 177.491 175.328 -0.039 0.000 1.082 210 H CA 1.731 57.774 56.048 -0.008 0.000 1.342 210 H CB -0.514 29.252 29.762 0.007 0.000 1.389 210 H HN 0.371 nan 8.280 nan 0.000 0.511 211 G N 1.300 109.947 108.800 -0.254 0.000 2.442 211 G HA2 -0.211 3.707 3.960 -0.069 0.000 0.219 211 G HA3 -0.211 3.707 3.960 -0.069 0.000 0.219 211 G C 2.017 176.717 174.900 -0.333 0.000 1.141 211 G CA 0.761 45.662 45.100 -0.332 0.000 0.763 211 G HN 0.379 nan 8.290 nan 0.000 0.554 212 L N -0.190 120.868 121.223 -0.275 0.000 2.083 212 L HA -0.026 4.272 4.340 -0.069 0.000 0.209 212 L C 2.615 179.357 176.870 -0.214 0.000 1.083 212 L CA 0.703 55.407 54.840 -0.227 0.000 0.752 212 L CB -0.237 41.736 42.059 -0.145 0.000 0.899 212 L HN 0.165 nan 8.230 nan 0.000 0.433 213 I N -0.940 119.515 120.570 -0.191 0.000 2.761 213 I HA -0.196 3.933 4.170 -0.069 0.000 0.261 213 I C 2.638 178.681 176.117 -0.124 0.000 1.198 213 I CA 1.064 62.291 61.300 -0.122 0.000 1.482 213 I CB -0.417 37.568 38.000 -0.026 0.000 1.100 213 I HN 0.259 nan 8.210 nan 0.000 0.445 214 S N 0.597 116.154 115.700 -0.238 0.000 2.400 214 S HA -0.226 4.202 4.470 -0.069 0.000 0.232 214 S C 1.433 175.832 174.600 -0.335 0.000 1.025 214 S CA 1.594 59.663 58.200 -0.218 0.000 0.993 214 S CB -0.651 62.387 63.200 -0.271 0.000 0.808 214 S HN 0.422 nan 8.310 nan 0.000 0.478 215 D N 0.213 120.355 120.400 -0.430 0.000 2.371 215 D HA 0.133 4.731 4.640 -0.069 0.000 0.234 215 D C 1.241 177.382 176.300 -0.265 0.000 1.049 215 D CA 1.306 54.959 54.000 -0.577 0.000 0.907 215 D CB -0.413 40.169 40.800 -0.363 0.000 0.891 215 D HN 0.771 nan 8.370 nan 0.000 0.531 216 Y N -0.632 119.593 120.300 -0.125 0.000 2.499 216 Y HA 0.577 5.085 4.550 -0.069 0.000 0.253 216 Y C 0.374 176.427 175.900 0.255 0.000 1.105 216 Y CA -0.704 57.390 58.100 -0.011 0.000 1.240 216 Y CB 0.615 38.836 38.460 -0.399 0.000 1.289 216 Y HN -0.043 nan 8.280 nan 0.000 0.534 217 I N 0.793 121.521 120.570 0.264 0.000 2.752 217 I HA 0.540 4.668 4.170 -0.069 0.000 0.295 217 I C -2.338 173.949 176.117 0.283 0.000 1.219 217 I CA -2.792 58.692 61.300 0.307 0.000 1.030 217 I CB 2.872 41.082 38.000 0.350 0.000 1.259 217 I HN -0.127 nan 8.210 nan 0.000 0.423 218 P HA 0.061 nan 4.420 nan 0.000 0.245 218 P C 0.675 178.061 177.300 0.144 0.000 1.203 218 P CA 0.485 63.684 63.100 0.166 0.000 0.792 218 P CB 0.101 31.852 31.700 0.086 0.000 0.997 219 K N 0.067 120.558 120.400 0.152 0.000 2.551 219 K HA 0.147 4.425 4.320 -0.069 0.000 0.192 219 K C 1.788 178.481 176.600 0.154 0.000 1.027 219 K CA 1.392 57.763 56.287 0.139 0.000 1.059 219 K CB -1.649 30.934 32.500 0.138 0.000 0.831 219 K HN 0.363 nan 8.250 nan 0.000 0.508 220 E N -0.494 119.803 120.200 0.162 0.000 2.371 220 E HA 0.355 4.664 4.350 -0.069 0.000 0.194 220 E C 2.245 178.958 176.600 0.188 0.000 1.012 220 E CA 0.956 57.457 56.400 0.168 0.000 0.860 220 E CB -0.871 28.872 29.700 0.072 0.000 0.811 220 E HN 0.789 nan 8.360 nan 0.000 0.502 221 L N -0.505 120.807 121.223 0.148 0.000 2.270 221 L HA 0.570 4.869 4.340 -0.069 0.000 0.210 221 L C 2.814 179.750 176.870 0.110 0.000 1.104 221 L CA 2.151 57.066 54.840 0.125 0.000 0.804 221 L CB -1.248 40.871 42.059 0.100 0.000 0.937 221 L HN 0.607 nan 8.230 nan 0.000 0.450 222 S N -0.168 115.598 115.700 0.111 0.000 2.501 222 S HA 0.240 4.668 4.470 -0.069 0.000 0.220 222 S C 1.622 176.288 174.600 0.111 0.000 0.997 222 S CA 1.112 59.370 58.200 0.096 0.000 0.919 222 S CB -0.638 62.615 63.200 0.089 0.000 0.778 222 S HN 0.841 nan 8.310 nan 0.000 0.523 223 D N 0.118 120.609 120.400 0.151 0.000 2.388 223 D HA 0.444 5.042 4.640 -0.069 0.000 0.221 223 D C 1.042 177.461 176.300 0.197 0.000 1.133 223 D CA 0.778 54.887 54.000 0.183 0.000 0.831 223 D CB -1.078 39.860 40.800 0.231 0.000 0.962 223 D HN 0.606 nan 8.370 nan 0.000 0.502 224 D N -0.947 119.541 120.400 0.146 0.000 2.323 224 D HA 0.324 4.922 4.640 -0.069 0.000 0.209 224 D C 2.261 178.583 176.300 0.036 0.000 0.973 224 D CA 1.138 55.193 54.000 0.092 0.000 0.874 224 D CB -0.440 40.421 40.800 0.102 0.000 0.930 224 D HN 0.762 nan 8.370 nan 0.000 0.521 225 L N -0.855 120.398 121.223 0.049 0.000 2.375 225 L HA 0.638 4.937 4.340 -0.069 0.000 0.215 225 L C 2.824 179.717 176.870 0.038 0.000 1.108 225 L CA 1.844 56.707 54.840 0.039 0.000 0.830 225 L CB -1.262 40.823 42.059 0.042 0.000 0.959 225 L HN 0.549 nan 8.230 nan 0.000 0.457 226 S N -0.104 115.619 115.700 0.039 0.000 2.527 226 S HA 0.407 4.835 4.470 -0.069 0.000 0.222 226 S C 1.438 176.003 174.600 -0.057 0.000 0.985 226 S CA 0.768 58.987 58.200 0.033 0.000 0.921 226 S CB -0.570 62.684 63.200 0.090 0.000 0.772 226 S HN 0.948 nan 8.310 nan 0.000 0.529 227 K N 0.098 120.397 120.400 -0.168 0.000 2.258 227 K HA 0.679 4.957 4.320 -0.069 0.000 0.284 227 K C 0.271 176.900 176.600 0.049 0.000 1.051 227 K CA -0.358 55.749 56.287 -0.300 0.000 0.923 227 K CB -0.718 31.504 32.500 -0.464 0.000 1.046 227 K HN 0.525 nan 8.250 nan 0.000 0.474 228 F N -0.519 119.359 119.950 -0.121 0.000 2.544 228 F HA -0.364 4.121 4.527 -0.070 0.000 0.702 228 F C 1.826 177.605 175.800 -0.035 0.000 0.487 228 F CA 2.814 60.779 58.000 -0.057 0.000 0.774 228 F CB -1.324 37.649 39.000 -0.045 0.000 1.639 228 F HN 0.571 nan 8.300 nan 0.000 0.268 229 L N -0.302 121.027 121.223 0.176 0.000 2.728 229 L HA 0.721 5.019 4.340 -0.069 0.000 0.235 229 L C 1.674 178.580 176.870 0.061 0.000 1.197 229 L CA 1.986 56.887 54.840 0.102 0.000 0.992 229 L CB -1.529 40.577 42.059 0.078 0.000 1.263 229 L HN 1.077 nan 8.230 nan 0.000 0.484 230 K N -2.414 118.013 120.400 0.045 0.000 3.686 230 K HA 0.050 4.329 4.320 -0.069 0.000 0.314 230 K C 1.185 177.815 176.600 0.050 0.000 0.792 230 K CA 2.803 59.114 56.287 0.039 0.000 1.352 230 K CB -2.703 29.820 32.500 0.038 0.000 1.444 230 K HN 2.560 nan 8.250 nan 0.000 0.456 231 L N 0.000 121.254 121.223 0.052 0.000 2.949 231 L HA 0.000 4.298 4.340 -0.069 0.000 0.249 231 L CA 0.000 54.875 54.840 0.058 0.000 0.813 231 L CB 0.000 42.094 42.059 0.059 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502