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 2ofw_1_A DATA FIRST_RESID 27 DATA SEQUENCE NVTYQAHHVS RNKRGQVVGT RGGFRGCTIW LTGLSGAGKT TVSMALEEYL DATA SEQUENCE VCHGIPCYTL DGDNIRQGLN KNLGFSPEDR EENVRRIAEV AKLFADAGLV DATA SEQUENCE CITSFISPYT QDRNNARQIH EGASLPFFEV FVDAPLHVCE QRDXKGLYKK DATA SEQUENCE ARAGEIKGFT GIDSEYEKPE APELVLKTDS CDVNDCVQQV VELLNERDIL DATA SEQUENCE P 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 27 N HA 0.000 nan 4.740 nan 0.000 0.220 27 N C 0.000 175.512 175.510 0.003 0.000 1.280 27 N CA 0.000 53.051 53.050 0.001 0.000 0.885 27 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 28 V N 1.515 121.433 119.914 0.006 0.000 2.384 28 V HA 0.602 4.722 4.120 0.000 0.000 0.287 28 V C 0.275 176.382 176.094 0.022 0.000 1.020 28 V CA -0.290 62.016 62.300 0.010 0.000 0.850 28 V CB 1.652 33.481 31.823 0.010 0.000 0.987 28 V HN 0.406 nan 8.190 nan 0.000 0.436 29 T N 2.061 116.630 114.554 0.024 0.000 2.841 29 T HA 0.523 4.873 4.350 0.000 0.000 0.285 29 T C -0.699 174.043 174.700 0.069 0.000 0.991 29 T CA -0.608 61.523 62.100 0.051 0.000 0.966 29 T CB 1.029 69.919 68.868 0.038 0.000 0.962 29 T HN 0.575 nan 8.240 nan 0.000 0.438 30 Y N 3.743 124.026 120.300 -0.029 0.000 2.811 30 Y HA 0.235 4.785 4.550 0.000 0.000 0.334 30 Y C -0.047 175.826 175.900 -0.046 0.000 1.247 30 Y CA -0.078 57.999 58.100 -0.038 0.000 1.526 30 Y CB 0.602 39.042 38.460 -0.033 0.000 1.284 30 Y HN 0.589 nan 8.280 nan 0.000 0.586 31 Q N 5.965 125.340 119.800 -0.709 0.000 2.333 31 Q HA 0.538 4.878 4.340 0.000 0.000 0.265 31 Q C -0.522 174.827 176.000 -1.085 0.000 0.989 31 Q CA -0.578 54.812 55.803 -0.689 0.000 0.842 31 Q CB 1.693 30.203 28.738 -0.379 0.000 1.262 31 Q HN 0.858 nan 8.270 nan 0.000 0.451 32 A N 3.720 126.036 122.820 -0.839 0.000 2.388 32 A HA 0.296 4.616 4.320 0.000 0.000 0.257 32 A C 0.004 177.446 177.584 -0.236 0.000 1.095 32 A CA -0.321 51.423 52.037 -0.487 0.000 0.791 32 A CB 0.235 19.178 19.000 -0.095 0.000 1.029 32 A HN 0.631 nan 8.150 nan 0.000 0.489 33 H N 0.193 119.246 119.070 -0.029 0.000 2.639 33 H HA 0.091 4.647 4.556 0.000 0.000 0.373 33 H C 0.260 175.693 175.328 0.175 0.000 1.372 33 H CA 0.576 56.664 56.048 0.066 0.000 1.448 33 H CB 0.590 30.376 29.762 0.040 0.000 1.544 33 H HN 0.852 nan 8.280 nan 0.000 0.615 34 H N -0.580 118.560 119.070 0.118 0.000 2.654 34 H HA 0.104 4.660 4.556 0.000 0.000 0.264 34 H C 0.129 175.483 175.328 0.043 0.000 0.954 34 H CA 0.169 56.249 56.048 0.053 0.000 1.199 34 H CB 0.442 30.221 29.762 0.029 0.000 1.446 34 H HN 0.236 nan 8.280 nan 0.000 0.516 35 V N 0.438 120.450 119.914 0.162 0.000 2.370 35 V HA 0.516 4.636 4.120 0.000 0.000 0.283 35 V C 0.546 176.645 176.094 0.008 0.000 1.023 35 V CA -1.124 61.212 62.300 0.060 0.000 0.857 35 V CB 1.413 33.250 31.823 0.023 0.000 0.985 35 V HN 0.273 nan 8.190 nan 0.000 0.443 36 S N 4.754 120.449 115.700 -0.008 0.000 2.614 36 S HA 0.366 4.836 4.470 0.000 0.000 0.265 36 S C 1.007 175.545 174.600 -0.102 0.000 1.303 36 S CA -0.314 57.854 58.200 -0.053 0.000 1.000 36 S CB 0.966 64.137 63.200 -0.048 0.000 0.935 36 S HN 0.788 nan 8.310 nan 0.000 0.551 37 R N 1.011 121.374 120.500 -0.228 0.000 2.105 37 R HA -0.118 4.222 4.340 0.000 0.000 0.239 37 R C 2.325 178.474 176.300 -0.251 0.000 1.135 37 R CA 1.694 57.509 56.100 -0.475 0.000 0.967 37 R CB -0.617 29.041 30.300 -1.071 0.000 0.861 37 R HN 0.772 nan 8.270 nan 0.000 0.442 38 N N 0.376 118.986 118.700 -0.151 0.000 2.120 38 N HA -0.156 4.585 4.740 0.000 0.000 0.188 38 N C 1.530 177.071 175.510 0.052 0.000 1.024 38 N CA 0.946 53.989 53.050 -0.012 0.000 0.852 38 N CB 0.170 38.647 38.487 -0.016 0.000 1.003 38 N HN 0.067 nan 8.380 nan 0.000 0.424 39 K N 1.291 121.707 120.400 0.027 0.000 2.097 39 K HA -0.083 4.237 4.320 0.000 0.000 0.206 39 K C 2.022 178.665 176.600 0.070 0.000 1.049 39 K CA 0.817 57.129 56.287 0.042 0.000 0.933 39 K CB -0.225 32.290 32.500 0.024 0.000 0.717 39 K HN 0.280 nan 8.250 nan 0.000 0.442 40 R N -0.533 120.023 120.500 0.093 0.000 2.081 40 R HA -0.092 4.248 4.340 0.000 0.000 0.235 40 R C 2.383 178.801 176.300 0.196 0.000 1.131 40 R CA 1.414 57.600 56.100 0.143 0.000 0.960 40 R CB -0.508 29.907 30.300 0.192 0.000 0.856 40 R HN 0.266 nan 8.270 nan 0.000 0.436 41 G N 0.400 109.383 108.800 0.304 0.000 2.471 41 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 41 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 41 G C 1.178 176.156 174.900 0.131 0.000 1.125 41 G CA 0.160 45.406 45.100 0.244 0.000 0.775 41 G HN 0.339 nan 8.290 nan 0.000 0.548 42 Q N -0.407 119.459 119.800 0.110 0.000 2.123 42 Q HA 0.013 4.353 4.340 0.000 0.000 0.199 42 Q C 2.686 178.720 176.000 0.056 0.000 0.966 42 Q CA 1.034 56.880 55.803 0.071 0.000 0.845 42 Q CB 0.031 28.803 28.738 0.058 0.000 0.907 42 Q HN 0.421 nan 8.270 nan 0.000 0.439 43 V N 0.199 120.148 119.914 0.059 0.000 2.599 43 V HA -0.134 3.987 4.120 0.000 0.000 0.245 43 V C 2.175 178.293 176.094 0.039 0.000 1.046 43 V CA 1.254 63.580 62.300 0.043 0.000 1.065 43 V CB -0.039 31.807 31.823 0.038 0.000 0.703 43 V HN 0.327 nan 8.190 nan 0.000 0.464 44 V N -0.250 119.692 119.914 0.048 0.000 2.273 44 V HA 0.287 4.408 4.120 0.000 0.000 0.242 44 V C 1.335 177.447 176.094 0.031 0.000 1.035 44 V CA 1.273 63.595 62.300 0.037 0.000 1.013 44 V CB -1.230 30.616 31.823 0.037 0.000 0.652 44 V HN 0.385 nan 8.190 nan 0.000 0.452 45 G N 2.216 111.035 108.800 0.031 0.000 2.353 45 G HA2 0.502 4.462 3.960 0.000 0.000 0.284 45 G HA3 0.502 4.462 3.960 0.000 0.000 0.284 45 G C 0.003 174.920 174.900 0.029 0.000 1.172 45 G CA 0.385 45.500 45.100 0.025 0.000 0.854 45 G HN 0.700 nan 8.290 nan 0.000 0.485 46 T N -0.351 114.217 114.554 0.023 0.000 2.869 46 T HA 0.422 4.772 4.350 0.000 0.000 0.295 46 T C 0.560 175.274 174.700 0.023 0.000 0.987 46 T CA -0.585 61.528 62.100 0.021 0.000 1.109 46 T CB 1.142 70.019 68.868 0.014 0.000 0.932 46 T HN 0.736 nan 8.240 nan 0.000 0.518 47 R N 1.270 121.785 120.500 0.024 0.000 3.079 47 R HA -0.117 4.223 4.340 0.000 0.000 0.254 47 R C 0.961 177.282 176.300 0.035 0.000 0.900 47 R CA 0.738 56.854 56.100 0.028 0.000 0.641 47 R CB -1.807 28.508 30.300 0.025 0.000 1.307 47 R HN 1.214 nan 8.270 nan 0.000 0.477 48 G N 1.132 109.956 108.800 0.040 0.000 1.947 48 G HA2 0.264 4.225 3.960 0.000 0.000 0.335 48 G HA3 0.264 4.225 3.960 0.000 0.000 0.335 48 G C 0.748 175.686 174.900 0.063 0.000 1.418 48 G CA 0.362 45.493 45.100 0.053 0.000 1.050 48 G HN 1.628 nan 8.290 nan 0.000 0.421 49 G N -2.375 106.477 108.800 0.088 0.000 3.295 49 G HA2 0.142 4.102 3.960 0.000 0.000 0.686 49 G HA3 0.142 4.102 3.960 0.000 0.000 0.686 49 G C -0.339 174.647 174.900 0.142 0.000 0.958 49 G CA -0.019 45.149 45.100 0.113 0.000 0.787 49 G HN 1.206 nan 8.290 nan 0.000 0.523 50 F N 4.280 124.259 119.950 0.048 0.000 2.502 50 F HA 0.495 5.022 4.527 0.000 0.000 0.371 50 F C 1.746 177.589 175.800 0.072 0.000 1.083 50 F CA -0.094 57.939 58.000 0.056 0.000 1.174 50 F CB 0.499 39.528 39.000 0.050 0.000 1.096 50 F HN 0.538 nan 8.300 nan 0.000 0.545 51 R N 3.958 124.217 120.500 -0.401 0.000 2.690 51 R HA 0.339 4.679 4.340 0.000 0.000 0.419 51 R C 0.360 176.453 176.300 -0.345 0.000 1.090 51 R CA -0.346 55.616 56.100 -0.230 0.000 1.064 51 R CB -0.065 30.195 30.300 -0.067 0.000 1.391 51 R HN 0.702 nan 8.270 nan 0.000 0.586 52 G N 1.391 109.669 108.800 -0.870 0.000 2.313 52 G HA2 0.301 4.261 3.960 0.000 0.000 0.250 52 G HA3 0.301 4.261 3.960 0.000 0.000 0.250 52 G C 0.231 175.119 174.900 -0.021 0.000 1.281 52 G CA 0.239 45.057 45.100 -0.470 0.000 0.917 52 G HN 0.613 nan 8.290 nan 0.000 0.501 53 C N -0.261 119.092 119.300 0.089 0.000 3.284 53 C HA 0.884 5.344 4.460 0.000 0.000 0.348 53 C C -0.249 174.846 174.990 0.175 0.000 1.448 53 C CA -0.919 58.198 59.018 0.166 0.000 1.223 53 C CB 1.419 29.302 27.740 0.238 0.000 1.588 53 C HN 0.755 nan 8.230 nan 0.000 0.451 54 T N 1.883 116.495 114.554 0.096 0.000 2.848 54 T HA 0.636 4.987 4.350 0.000 0.000 0.285 54 T C -0.946 173.698 174.700 -0.094 0.000 0.995 54 T CA -0.141 61.973 62.100 0.024 0.000 0.970 54 T CB 1.056 69.931 68.868 0.012 0.000 0.976 54 T HN 0.599 nan 8.240 nan 0.000 0.441 55 I N 3.064 123.625 120.570 -0.016 0.000 2.337 55 I HA 0.250 4.420 4.170 0.000 0.000 0.285 55 I C -0.455 175.621 176.117 -0.068 0.000 1.041 55 I CA -1.464 59.832 61.300 -0.006 0.000 1.199 55 I CB 0.766 38.785 38.000 0.031 0.000 1.370 55 I HN 0.669 nan 8.210 nan 0.000 0.470 56 W N 8.500 129.578 121.300 -0.371 0.000 2.317 56 W HA 0.399 5.059 4.660 0.000 0.000 0.327 56 W C -1.130 175.359 176.519 -0.051 0.000 1.036 56 W CA -0.629 56.572 57.345 -0.241 0.000 1.419 56 W CB 1.060 30.288 29.460 -0.386 0.000 1.253 56 W HN 0.322 nan 8.180 nan 0.000 0.392 57 L N 5.442 126.620 121.223 -0.076 0.000 2.326 57 L HA 0.411 4.751 4.340 0.000 0.000 0.278 57 L C 0.641 177.588 176.870 0.129 0.000 1.092 57 L CA 0.103 54.974 54.840 0.053 0.000 0.810 57 L CB 1.428 43.480 42.059 -0.010 0.000 1.153 57 L HN 0.220 nan 8.230 nan 0.000 0.439 58 T N 1.405 116.135 114.554 0.293 0.000 2.933 58 T HA 0.807 5.157 4.350 0.000 0.000 0.305 58 T C -0.603 174.322 174.700 0.374 0.000 1.092 58 T CA 0.032 62.368 62.100 0.393 0.000 1.008 58 T CB 1.768 70.954 68.868 0.530 0.000 1.102 58 T HN 0.991 nan 8.240 nan 0.000 0.469 59 G N 2.376 111.309 108.800 0.223 0.000 2.350 59 G HA2 0.319 4.279 3.960 0.000 0.000 0.304 59 G HA3 0.319 4.279 3.960 0.000 0.000 0.304 59 G C -1.481 173.218 174.900 -0.334 0.000 1.421 59 G CA -0.951 44.067 45.100 -0.136 0.000 0.934 59 G HN 0.895 nan 8.290 nan 0.000 0.632 60 L N 0.690 121.638 121.223 -0.458 0.000 2.499 60 L HA 0.367 4.707 4.340 0.000 0.000 0.281 60 L C 1.595 178.403 176.870 -0.102 0.000 1.234 60 L CA -0.011 54.663 54.840 -0.276 0.000 0.839 60 L CB 0.787 42.747 42.059 -0.165 0.000 1.104 60 L HN 0.620 nan 8.230 nan 0.000 0.500 61 S N 1.246 116.911 115.700 -0.058 0.000 2.515 61 S HA 0.314 4.785 4.470 0.000 0.000 0.285 61 S C 0.965 175.666 174.600 0.169 0.000 1.265 61 S CA 0.306 58.523 58.200 0.028 0.000 1.079 61 S CB -0.144 63.041 63.200 -0.024 0.000 0.877 61 S HN 0.997 nan 8.310 nan 0.000 0.493 62 G N 3.178 112.029 108.800 0.085 0.000 2.136 62 G HA2 -0.194 3.766 3.960 0.000 0.000 0.242 62 G HA3 -0.194 3.766 3.960 0.000 0.000 0.242 62 G C 0.723 175.616 174.900 -0.013 0.000 0.989 62 G CA 0.192 45.325 45.100 0.055 0.000 0.682 62 G HN 1.322 nan 8.290 nan 0.000 0.522 63 A N -0.705 122.096 122.820 -0.031 0.000 2.021 63 A HA 0.590 4.910 4.320 0.000 0.000 0.216 63 A C 2.326 179.868 177.584 -0.069 0.000 1.163 63 A CA 2.104 54.101 52.037 -0.068 0.000 0.676 63 A CB -0.077 18.874 19.000 -0.082 0.000 0.818 63 A HN 2.376 nan 8.150 nan 0.000 0.453 64 G N -1.031 107.738 108.800 -0.053 0.000 2.174 64 G HA2 -0.123 3.838 3.960 0.000 0.000 0.140 64 G HA3 -0.123 3.838 3.960 0.000 0.000 0.140 64 G C 0.734 175.604 174.900 -0.050 0.000 1.031 64 G CA 0.361 45.429 45.100 -0.054 0.000 0.728 64 G HN 0.373 nan 8.290 nan 0.000 0.496 65 K N -0.022 120.351 120.400 -0.044 0.000 2.001 65 K HA -0.016 4.304 4.320 0.000 0.000 0.208 65 K C 2.494 179.058 176.600 -0.060 0.000 1.048 65 K CA 1.814 58.075 56.287 -0.043 0.000 0.932 65 K CB -0.297 32.182 32.500 -0.035 0.000 0.715 65 K HN 0.232 nan 8.250 nan 0.000 0.437 66 T N 1.024 115.537 114.554 -0.068 0.000 2.708 66 T HA -0.120 4.230 4.350 0.000 0.000 0.266 66 T C 1.977 176.638 174.700 -0.066 0.000 1.037 66 T CA 1.806 63.858 62.100 -0.079 0.000 1.146 66 T CB -0.428 68.391 68.868 -0.082 0.000 0.865 66 T HN 0.277 nan 8.240 nan 0.000 0.435 67 T N 2.072 116.594 114.554 -0.055 0.000 2.607 67 T HA -0.131 4.219 4.350 0.000 0.000 0.267 67 T C 2.157 176.829 174.700 -0.047 0.000 1.049 67 T CA 1.381 63.452 62.100 -0.048 0.000 1.162 67 T CB -0.743 68.099 68.868 -0.044 0.000 0.863 67 T HN 0.145 nan 8.240 nan 0.000 0.424 68 V N 2.013 121.897 119.914 -0.051 0.000 2.343 68 V HA -0.177 3.943 4.120 0.000 0.000 0.247 68 V C 2.866 178.929 176.094 -0.052 0.000 1.051 68 V CA 2.053 64.322 62.300 -0.051 0.000 1.036 68 V CB -0.949 30.842 31.823 -0.053 0.000 0.654 68 V HN 0.708 nan 8.190 nan 0.000 0.451 69 S N -0.471 115.194 115.700 -0.059 0.000 2.402 69 S HA -0.179 4.291 4.470 0.000 0.000 0.229 69 S C 1.939 176.501 174.600 -0.063 0.000 1.021 69 S CA 1.330 59.490 58.200 -0.066 0.000 0.974 69 S CB -0.335 62.814 63.200 -0.085 0.000 0.800 69 S HN 0.392 nan 8.310 nan 0.000 0.484 70 M N 1.830 121.393 119.600 -0.062 0.000 2.254 70 M HA 0.250 4.730 4.480 0.000 0.000 0.265 70 M C 2.579 178.865 176.300 -0.023 0.000 1.066 70 M CA 1.297 56.564 55.300 -0.054 0.000 1.123 70 M CB -1.898 30.667 32.600 -0.058 0.000 1.388 70 M HN 0.556 nan 8.290 nan 0.000 0.425 71 A N -0.084 122.726 122.820 -0.015 0.000 2.014 71 A HA -0.061 4.259 4.320 0.000 0.000 0.218 71 A C 2.212 179.822 177.584 0.044 0.000 1.163 71 A CA 0.912 52.956 52.037 0.013 0.000 0.652 71 A CB -0.634 18.366 19.000 0.000 0.000 0.808 71 A HN 0.400 nan 8.150 nan 0.000 0.449 72 L N -0.127 121.104 121.223 0.014 0.000 2.095 72 L HA -0.024 4.316 4.340 0.000 0.000 0.204 72 L C 2.190 179.112 176.870 0.086 0.000 1.080 72 L CA 2.362 57.219 54.840 0.028 0.000 0.759 72 L CB -0.525 41.516 42.059 -0.030 0.000 0.914 72 L HN 0.543 nan 8.230 nan 0.000 0.439 73 E N -0.457 119.763 120.200 0.034 0.000 2.085 73 E HA -0.317 4.033 4.350 0.000 0.000 0.194 73 E C 2.046 178.680 176.600 0.057 0.000 0.994 73 E CA 1.637 58.055 56.400 0.030 0.000 0.801 73 E CB -0.027 29.656 29.700 -0.028 0.000 0.743 73 E HN 0.666 nan 8.360 nan 0.000 0.453 74 E N -0.527 119.707 120.200 0.056 0.000 2.031 74 E HA -0.241 4.109 4.350 0.000 0.000 0.193 74 E C 2.014 178.672 176.600 0.096 0.000 0.994 74 E CA 1.435 57.869 56.400 0.056 0.000 0.800 74 E CB -0.365 29.362 29.700 0.045 0.000 0.752 74 E HN 0.389 nan 8.360 nan 0.000 0.447 75 Y N 1.026 121.349 120.300 0.040 0.000 2.114 75 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 75 Y C 1.872 177.866 175.900 0.157 0.000 1.165 75 Y CA 1.910 60.072 58.100 0.103 0.000 1.148 75 Y CB -0.216 38.272 38.460 0.046 0.000 0.972 75 Y HN 0.043 nan 8.280 nan 0.000 0.504 76 L N -0.926 120.448 121.223 0.252 0.000 2.017 76 L HA -0.220 4.121 4.340 0.000 0.000 0.208 76 L C 2.399 179.286 176.870 0.029 0.000 1.073 76 L CA 1.223 56.156 54.840 0.155 0.000 0.745 76 L CB -0.803 41.359 42.059 0.173 0.000 0.894 76 L HN 0.153 nan 8.230 nan 0.000 0.432 77 V N -1.054 118.873 119.914 0.023 0.000 2.407 77 V HA -0.304 3.816 4.120 0.000 0.000 0.248 77 V C 2.409 178.463 176.094 -0.066 0.000 1.055 77 V CA 1.645 63.942 62.300 -0.006 0.000 1.049 77 V CB -0.581 31.247 31.823 0.008 0.000 0.662 77 V HN 0.571 nan 8.190 nan 0.000 0.455 78 C N -0.592 118.638 119.300 -0.117 0.000 2.472 78 C HA -0.039 4.421 4.460 0.000 0.000 0.278 78 C C 1.761 176.459 174.990 -0.488 0.000 1.447 78 C CA 0.349 59.215 59.018 -0.252 0.000 1.773 78 C CB -1.541 26.051 27.740 -0.246 0.000 1.793 78 C HN 0.618 nan 8.230 nan 0.000 0.544 79 H N -0.973 117.924 119.070 -0.288 0.000 2.512 79 H HA 0.220 4.777 4.556 0.000 0.000 0.276 79 H C 1.673 176.924 175.328 -0.128 0.000 1.126 79 H CA 0.716 56.613 56.048 -0.252 0.000 1.060 79 H CB 0.110 29.625 29.762 -0.411 0.000 1.646 79 H HN 0.453 nan 8.280 nan 0.000 0.571 80 G N 1.737 110.515 108.800 -0.038 0.000 2.148 80 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 80 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 80 G C 0.116 175.024 174.900 0.013 0.000 0.981 80 G CA 0.068 45.160 45.100 -0.014 0.000 0.670 80 G HN 0.337 nan 8.290 nan 0.000 0.528 81 I N 1.914 122.500 120.570 0.025 0.000 2.306 81 I HA 0.330 4.500 4.170 0.000 0.000 0.288 81 I C -2.004 174.139 176.117 0.043 0.000 1.036 81 I CA -2.411 58.912 61.300 0.038 0.000 1.221 81 I CB 1.588 39.621 38.000 0.056 0.000 1.385 81 I HN -0.171 nan 8.210 nan 0.000 0.472 82 P HA 0.062 nan 4.420 nan 0.000 0.264 82 P C -0.892 176.457 177.300 0.082 0.000 1.193 82 P CA -0.176 62.962 63.100 0.062 0.000 0.763 82 P CB 0.353 32.087 31.700 0.057 0.000 0.810 83 C N 2.153 121.519 119.300 0.110 0.000 3.311 83 C HA 0.766 5.226 4.460 0.000 0.000 0.325 83 C C -1.720 173.375 174.990 0.175 0.000 1.352 83 C CA -0.948 58.141 59.018 0.118 0.000 1.308 83 C CB 0.849 28.632 27.740 0.072 0.000 1.619 83 C HN 0.532 nan 8.230 nan 0.000 0.469 84 Y N -0.262 119.987 120.300 -0.085 0.000 2.534 84 Y HA 0.679 5.229 4.550 0.000 0.000 0.345 84 Y C -0.272 175.493 175.900 -0.224 0.000 1.031 84 Y CA -0.062 57.925 58.100 -0.189 0.000 1.022 84 Y CB 2.378 40.589 38.460 -0.414 0.000 1.292 84 Y HN 0.945 nan 8.280 nan 0.000 0.459 85 T N 6.290 120.463 114.554 -0.636 0.000 2.794 85 T HA 0.576 4.926 4.350 0.000 0.000 0.280 85 T C -0.909 173.493 174.700 -0.496 0.000 0.987 85 T CA -0.545 61.290 62.100 -0.442 0.000 0.993 85 T CB 0.471 69.148 68.868 -0.317 0.000 0.939 85 T HN 0.430 nan 8.240 nan 0.000 0.449 86 L N 3.515 124.612 121.223 -0.209 0.000 2.294 86 L HA 0.536 4.876 4.340 0.000 0.000 0.283 86 L C -0.223 176.682 176.870 0.059 0.000 1.015 86 L CA -0.779 54.050 54.840 -0.018 0.000 0.831 86 L CB 1.278 43.407 42.059 0.116 0.000 1.217 86 L HN 0.588 nan 8.230 nan 0.000 0.420 87 D N 1.500 121.824 120.400 -0.126 0.000 2.340 87 D HA 0.413 5.053 4.640 0.000 0.000 0.243 87 D C 1.274 177.209 176.300 -0.609 0.000 0.988 87 D CA -0.104 53.698 54.000 -0.330 0.000 0.959 87 D CB 2.138 42.797 40.800 -0.236 0.000 1.226 87 D HN 0.406 nan 8.370 nan 0.000 0.509 88 G N 0.942 109.228 108.800 -0.856 0.000 2.545 88 G HA2 -0.358 3.602 3.960 0.000 0.000 0.222 88 G HA3 -0.358 3.602 3.960 0.000 0.000 0.222 88 G C 1.203 175.941 174.900 -0.270 0.000 1.126 88 G CA 1.172 45.914 45.100 -0.597 0.000 0.754 88 G HN 0.695 nan 8.290 nan 0.000 0.583 89 D N 1.898 122.174 120.400 -0.207 0.000 2.078 89 D HA -0.160 4.480 4.640 0.000 0.000 0.193 89 D C 2.244 178.498 176.300 -0.076 0.000 0.990 89 D CA 1.677 55.611 54.000 -0.111 0.000 0.827 89 D CB -0.434 40.307 40.800 -0.098 0.000 0.975 89 D HN 0.493 nan 8.370 nan 0.000 0.451 90 N N -0.246 118.406 118.700 -0.080 0.000 2.515 90 N HA -0.057 4.683 4.740 0.000 0.000 0.185 90 N C 1.607 177.133 175.510 0.026 0.000 1.109 90 N CA 0.482 53.523 53.050 -0.015 0.000 0.903 90 N CB 0.161 38.645 38.487 -0.005 0.000 0.969 90 N HN 0.248 nan 8.380 nan 0.000 0.450 91 I N -0.014 120.552 120.570 -0.006 0.000 3.194 91 I HA 0.111 4.281 4.170 0.000 0.000 0.271 91 I C 1.951 178.097 176.117 0.048 0.000 1.150 91 I CA 0.361 61.703 61.300 0.069 0.000 1.440 91 I CB -0.485 37.629 38.000 0.190 0.000 1.276 91 I HN 0.137 nan 8.210 nan 0.000 0.457 92 R N 1.157 121.654 120.500 -0.005 0.000 2.316 92 R HA -0.081 4.259 4.340 0.000 0.000 0.202 92 R C 1.626 177.936 176.300 0.017 0.000 1.029 92 R CA 0.624 56.726 56.100 0.004 0.000 1.018 92 R CB 0.098 30.392 30.300 -0.010 0.000 0.888 92 R HN 0.586 nan 8.270 nan 0.000 0.471 93 Q N -1.579 118.232 119.800 0.019 0.000 2.319 93 Q HA 0.201 4.541 4.340 0.000 0.000 0.209 93 Q C 1.206 177.226 176.000 0.034 0.000 0.884 93 Q CA 0.372 56.191 55.803 0.026 0.000 0.938 93 Q CB 0.909 29.660 28.738 0.022 0.000 1.098 93 Q HN 0.179 nan 8.270 nan 0.000 0.517 94 G N 1.240 110.067 108.800 0.044 0.000 2.560 94 G HA2 0.056 4.016 3.960 0.000 0.000 0.212 94 G HA3 0.056 4.016 3.960 0.000 0.000 0.212 94 G C 0.846 175.781 174.900 0.059 0.000 2.038 94 G CA -0.153 44.979 45.100 0.054 0.000 0.728 94 G HN 0.115 nan 8.290 nan 0.000 0.784 95 L N 0.972 122.242 121.223 0.079 0.000 2.051 95 L HA -0.019 4.321 4.340 0.000 0.000 0.214 95 L C 0.980 177.891 176.870 0.069 0.000 1.076 95 L CA 1.821 56.711 54.840 0.084 0.000 0.758 95 L CB -0.287 41.842 42.059 0.117 0.000 0.890 95 L HN 0.210 nan 8.230 nan 0.000 0.433 96 N N -0.737 118.003 118.700 0.067 0.000 2.328 96 N HA 0.055 4.796 4.740 0.000 0.000 0.247 96 N C 1.021 176.538 175.510 0.011 0.000 1.165 96 N CA 0.311 53.387 53.050 0.044 0.000 0.873 96 N CB 0.136 38.662 38.487 0.066 0.000 1.125 96 N HN 0.543 nan 8.380 nan 0.000 0.513 97 K N 0.352 120.764 120.400 0.020 0.000 2.280 97 K HA -0.083 4.237 4.320 0.000 0.000 0.202 97 K C 0.817 177.419 176.600 0.003 0.000 1.047 97 K CA 1.212 57.507 56.287 0.014 0.000 0.942 97 K CB -0.042 32.472 32.500 0.023 0.000 0.739 97 K HN 0.010 nan 8.250 nan 0.000 0.457 98 N N 1.234 119.935 118.700 0.001 0.000 2.322 98 N HA 0.041 4.781 4.740 0.000 0.000 0.194 98 N C -0.288 175.209 175.510 -0.021 0.000 1.126 98 N CA 0.028 53.077 53.050 -0.002 0.000 0.845 98 N CB 0.020 38.511 38.487 0.007 0.000 0.976 98 N HN 0.225 nan 8.380 nan 0.000 0.475 99 L N -0.328 120.864 121.223 -0.052 0.000 2.334 99 L HA 0.670 5.010 4.340 0.000 0.000 0.276 99 L C 0.976 177.729 176.870 -0.197 0.000 1.014 99 L CA -1.075 53.704 54.840 -0.103 0.000 0.815 99 L CB 1.989 43.982 42.059 -0.110 0.000 1.268 99 L HN 0.068 nan 8.230 nan 0.000 0.428 100 G N 0.456 109.142 108.800 -0.189 0.000 2.849 100 G HA2 0.393 4.353 3.960 0.000 0.000 0.174 100 G HA3 0.393 4.353 3.960 0.000 0.000 0.174 100 G C -0.341 174.262 174.900 -0.496 0.000 1.370 100 G CA -0.122 44.843 45.100 -0.226 0.000 1.040 100 G HN 0.452 nan 8.290 nan 0.000 0.582 101 F N 0.769 120.754 119.950 0.058 0.000 2.775 101 F HA 0.301 4.828 4.527 0.000 0.000 0.313 101 F C 1.465 177.311 175.800 0.077 0.000 1.121 101 F CA -0.480 57.559 58.000 0.065 0.000 1.206 101 F CB 0.483 39.511 39.000 0.045 0.000 1.052 101 F HN 0.305 nan 8.300 nan 0.000 0.524 102 S N 0.434 116.230 115.700 0.161 0.000 2.576 102 S HA 0.123 4.593 4.470 0.000 0.000 0.272 102 S C -1.552 173.130 174.600 0.137 0.000 1.352 102 S CA -0.870 57.408 58.200 0.130 0.000 1.021 102 S CB 1.109 64.354 63.200 0.075 0.000 0.887 102 S HN -0.063 nan 8.310 nan 0.000 0.542 103 P HA -0.115 nan 4.420 nan 0.000 0.217 103 P C 1.045 178.333 177.300 -0.021 0.000 1.151 103 P CA 1.437 64.597 63.100 0.099 0.000 0.849 103 P CB -0.004 31.704 31.700 0.012 0.000 0.787 104 E N -1.023 119.167 120.200 -0.018 0.000 2.152 104 E HA -0.126 4.225 4.350 0.000 0.000 0.192 104 E C 1.629 178.220 176.600 -0.015 0.000 0.983 104 E CA 0.994 57.372 56.400 -0.037 0.000 0.818 104 E CB -0.777 28.907 29.700 -0.027 0.000 0.758 104 E HN 0.238 nan 8.360 nan 0.000 0.467 105 D N -0.233 120.167 120.400 0.001 0.000 2.183 105 D HA -0.028 4.612 4.640 0.000 0.000 0.203 105 D C 1.697 177.993 176.300 -0.006 0.000 0.969 105 D CA 0.645 54.633 54.000 -0.020 0.000 0.842 105 D CB 0.045 40.811 40.800 -0.058 0.000 0.957 105 D HN 0.079 nan 8.370 nan 0.000 0.484 106 R N 0.410 120.942 120.500 0.054 0.000 2.090 106 R HA -0.036 4.304 4.340 0.000 0.000 0.228 106 R C 2.104 178.485 176.300 0.136 0.000 1.110 106 R CA 0.743 56.924 56.100 0.136 0.000 0.973 106 R CB -0.112 30.359 30.300 0.286 0.000 0.869 106 R HN 0.267 nan 8.270 nan 0.000 0.440 107 E N 1.296 121.532 120.200 0.059 0.000 2.070 107 E HA -0.287 4.063 4.350 0.000 0.000 0.197 107 E C 1.833 178.451 176.600 0.029 0.000 1.004 107 E CA 1.810 58.215 56.400 0.008 0.000 0.805 107 E CB 0.099 29.751 29.700 -0.079 0.000 0.744 107 E HN 0.173 nan 8.360 nan 0.000 0.451 108 E N 0.406 120.618 120.200 0.021 0.000 2.112 108 E HA -0.165 4.185 4.350 0.000 0.000 0.190 108 E C 1.739 178.371 176.600 0.053 0.000 0.979 108 E CA 1.370 57.785 56.400 0.025 0.000 0.814 108 E CB -0.310 29.395 29.700 0.008 0.000 0.762 108 E HN 0.245 nan 8.360 nan 0.000 0.460 109 N N -0.279 118.461 118.700 0.067 0.000 2.018 109 N HA -0.173 4.568 4.740 0.000 0.000 0.196 109 N C 1.673 177.276 175.510 0.155 0.000 1.043 109 N CA 2.198 55.318 53.050 0.117 0.000 0.856 109 N CB -0.459 38.100 38.487 0.121 0.000 1.042 109 N HN 0.112 nan 8.380 nan 0.000 0.423 110 V N 0.893 120.911 119.914 0.174 0.000 2.392 110 V HA -0.192 3.929 4.120 0.000 0.000 0.249 110 V C 2.609 178.794 176.094 0.152 0.000 1.059 110 V CA 1.850 64.271 62.300 0.201 0.000 1.051 110 V CB -0.636 31.348 31.823 0.267 0.000 0.658 110 V HN 0.389 nan 8.190 nan 0.000 0.455 111 R N -0.030 120.525 120.500 0.091 0.000 2.073 111 R HA -0.148 4.192 4.340 0.000 0.000 0.234 111 R C 2.590 178.933 176.300 0.072 0.000 1.134 111 R CA 1.636 57.769 56.100 0.055 0.000 0.952 111 R CB -0.183 30.131 30.300 0.023 0.000 0.850 111 R HN 0.436 nan 8.270 nan 0.000 0.433 112 R N -0.045 120.500 120.500 0.076 0.000 2.083 112 R HA -0.145 4.195 4.340 0.000 0.000 0.237 112 R C 2.287 178.650 176.300 0.106 0.000 1.137 112 R CA 1.422 57.572 56.100 0.084 0.000 0.951 112 R CB -0.427 29.923 30.300 0.084 0.000 0.851 112 R HN 0.205 nan 8.270 nan 0.000 0.434 113 I N 0.803 121.427 120.570 0.091 0.000 2.546 113 I HA -0.135 4.035 4.170 0.000 0.000 0.255 113 I C 2.163 178.383 176.117 0.170 0.000 1.163 113 I CA 0.761 62.090 61.300 0.048 0.000 1.457 113 I CB -0.357 37.480 38.000 -0.272 0.000 1.092 113 I HN 0.118 nan 8.210 nan 0.000 0.434 114 A N -0.058 122.924 122.820 0.270 0.000 1.877 114 A HA -0.184 4.136 4.320 0.000 0.000 0.216 114 A C 2.187 179.907 177.584 0.227 0.000 1.186 114 A CA 1.595 53.857 52.037 0.375 0.000 0.620 114 A CB -0.567 18.553 19.000 0.199 0.000 0.822 114 A HN 0.413 nan 8.150 nan 0.000 0.443 115 E N -0.121 120.154 120.200 0.125 0.000 2.118 115 E HA -0.128 4.222 4.350 0.000 0.000 0.195 115 E C 2.202 178.871 176.600 0.115 0.000 0.992 115 E CA 1.336 57.780 56.400 0.074 0.000 0.804 115 E CB -0.585 29.148 29.700 0.055 0.000 0.741 115 E HN 0.414 nan 8.360 nan 0.000 0.458 116 V N 1.646 121.663 119.914 0.172 0.000 2.270 116 V HA -0.227 3.893 4.120 0.000 0.000 0.245 116 V C 2.498 178.805 176.094 0.356 0.000 1.043 116 V CA 1.743 64.188 62.300 0.242 0.000 1.014 116 V CB -0.895 31.088 31.823 0.268 0.000 0.645 116 V HN 0.252 nan 8.190 nan 0.000 0.447 117 A N -0.482 122.552 122.820 0.357 0.000 1.948 117 A HA -0.302 4.018 4.320 0.000 0.000 0.220 117 A C 2.348 180.188 177.584 0.426 0.000 1.177 117 A CA 2.224 54.522 52.037 0.436 0.000 0.636 117 A CB -0.566 18.725 19.000 0.485 0.000 0.815 117 A HN 0.418 nan 8.150 nan 0.000 0.449 118 K N -0.236 120.270 120.400 0.176 0.000 2.097 118 K HA -0.104 4.216 4.320 0.000 0.000 0.206 118 K C 1.863 178.507 176.600 0.072 0.000 1.049 118 K CA 1.495 57.725 56.287 -0.094 0.000 0.933 118 K CB -0.373 31.936 32.500 -0.318 0.000 0.717 118 K HN 0.575 nan 8.250 nan 0.000 0.442 119 L N -0.548 120.738 121.223 0.105 0.000 2.056 119 L HA -0.129 4.211 4.340 0.000 0.000 0.207 119 L C 2.373 179.258 176.870 0.025 0.000 1.078 119 L CA 1.033 55.900 54.840 0.046 0.000 0.749 119 L CB -0.544 41.506 42.059 -0.015 0.000 0.901 119 L HN 0.003 nan 8.230 nan 0.000 0.433 120 F N 0.496 120.504 119.950 0.097 0.000 2.095 120 F HA -0.237 4.290 4.527 0.000 0.000 0.298 120 F C 2.636 178.502 175.800 0.109 0.000 1.104 120 F CA 1.509 59.568 58.000 0.098 0.000 1.232 120 F CB -0.639 38.437 39.000 0.127 0.000 0.987 120 F HN 0.002 nan 8.300 nan 0.000 0.475 121 A N -0.804 122.216 122.820 0.334 0.000 2.015 121 A HA -0.230 4.091 4.320 0.000 0.000 0.219 121 A C 1.765 179.521 177.584 0.286 0.000 1.163 121 A CA 1.992 54.183 52.037 0.256 0.000 0.646 121 A CB -0.875 18.310 19.000 0.308 0.000 0.806 121 A HN 0.407 nan 8.150 nan 0.000 0.448 122 D N -0.517 120.034 120.400 0.252 0.000 2.234 122 D HA 0.122 4.762 4.640 0.000 0.000 0.205 122 D C 1.846 178.301 176.300 0.258 0.000 0.962 122 D CA 1.081 55.243 54.000 0.269 0.000 0.855 122 D CB -0.107 40.769 40.800 0.126 0.000 0.951 122 D HN 0.310 nan 8.370 nan 0.000 0.500 123 A N -0.729 122.177 122.820 0.142 0.000 2.066 123 A HA 0.381 4.701 4.320 0.000 0.000 0.218 123 A C 1.948 179.612 177.584 0.134 0.000 1.157 123 A CA 1.328 53.407 52.037 0.070 0.000 0.670 123 A CB -0.303 18.658 19.000 -0.065 0.000 0.804 123 A HN 0.465 nan 8.150 nan 0.000 0.453 124 G N -2.783 106.076 108.800 0.099 0.000 2.205 124 G HA2 -0.078 3.882 3.960 0.000 0.000 0.180 124 G HA3 -0.078 3.882 3.960 0.000 0.000 0.180 124 G C -0.221 174.578 174.900 -0.168 0.000 1.004 124 G CA -0.014 44.985 45.100 -0.168 0.000 0.670 124 G HN 0.277 nan 8.290 nan 0.000 0.496 125 L N 1.187 122.414 121.223 0.007 0.000 2.379 125 L HA 0.669 5.009 4.340 0.000 0.000 0.269 125 L C 0.900 177.817 176.870 0.078 0.000 1.084 125 L CA -0.882 54.008 54.840 0.084 0.000 0.802 125 L CB 1.738 43.944 42.059 0.246 0.000 1.175 125 L HN -0.047 nan 8.230 nan 0.000 0.448 126 V N 1.783 121.739 119.914 0.070 0.000 2.405 126 V HA 0.076 4.196 4.120 0.000 0.000 0.264 126 V C 0.172 176.320 176.094 0.091 0.000 1.048 126 V CA -0.401 61.947 62.300 0.080 0.000 0.966 126 V CB 0.796 32.658 31.823 0.064 0.000 1.015 126 V HN 0.839 nan 8.190 nan 0.000 0.477 127 C N 7.943 127.308 119.300 0.109 0.000 2.330 127 C HA 0.661 5.121 4.460 0.000 0.000 0.344 127 C C -0.001 174.998 174.990 0.014 0.000 1.273 127 C CA -0.668 58.382 59.018 0.054 0.000 1.879 127 C CB -0.835 26.981 27.740 0.125 0.000 2.376 127 C HN 0.783 nan 8.230 nan 0.000 0.534 128 I N 6.299 126.838 120.570 -0.051 0.000 2.382 128 I HA 0.355 4.525 4.170 0.000 0.000 0.286 128 I C 0.532 176.579 176.117 -0.117 0.000 1.002 128 I CA 0.077 61.332 61.300 -0.074 0.000 1.135 128 I CB 1.834 39.790 38.000 -0.073 0.000 1.288 128 I HN 0.751 nan 8.210 nan 0.000 0.448 129 T N 1.675 116.126 114.554 -0.171 0.000 2.859 129 T HA 0.656 5.006 4.350 0.000 0.000 0.281 129 T C -0.070 174.513 174.700 -0.195 0.000 1.005 129 T CA -0.732 61.231 62.100 -0.229 0.000 1.025 129 T CB 1.599 70.049 68.868 -0.696 0.000 0.977 129 T HN 0.565 nan 8.240 nan 0.000 0.458 130 S N 2.229 117.946 115.700 0.029 0.000 2.389 130 S HA 0.593 5.063 4.470 0.000 0.000 0.201 130 S C -1.040 173.553 174.600 -0.012 0.000 1.422 130 S CA -0.888 57.294 58.200 -0.030 0.000 1.216 130 S CB -0.567 62.577 63.200 -0.093 0.000 1.130 130 S HN 0.660 nan 8.310 nan 0.000 0.465 131 F N 1.159 120.965 119.950 -0.241 0.000 2.551 131 F HA 0.534 5.061 4.527 0.000 0.000 0.316 131 F C 1.496 177.303 175.800 0.012 0.000 1.089 131 F CA -1.468 56.469 58.000 -0.104 0.000 0.915 131 F CB 1.334 40.261 39.000 -0.122 0.000 1.186 131 F HN 0.276 nan 8.300 nan 0.000 0.456 132 I N 1.069 121.753 120.570 0.190 0.000 2.113 132 I HA -0.346 3.825 4.170 0.000 0.000 0.242 132 I C 1.135 177.469 176.117 0.361 0.000 1.064 132 I CA 1.592 63.006 61.300 0.191 0.000 1.320 132 I CB -0.630 37.431 38.000 0.101 0.000 1.028 132 I HN 0.795 nan 8.210 nan 0.000 0.406 133 S N -0.251 115.691 115.700 0.402 0.000 3.356 133 S HA -0.111 4.360 4.470 0.000 0.000 0.376 133 S C -1.302 173.483 174.600 0.309 0.000 0.924 133 S CA 0.417 58.882 58.200 0.442 0.000 1.316 133 S CB -1.612 62.007 63.200 0.700 0.000 0.922 133 S HN 0.421 nan 8.310 nan 0.000 0.553 134 P HA 0.136 nan 4.420 nan 0.000 0.249 134 P C -0.301 176.713 177.300 -0.478 0.000 1.229 134 P CA 0.563 63.578 63.100 -0.142 0.000 0.788 134 P CB -0.089 31.529 31.700 -0.137 0.000 1.072 135 Y N -0.398 119.869 120.300 -0.054 0.000 2.334 135 Y HA 0.234 4.784 4.550 0.000 0.000 0.336 135 Y C 1.967 177.798 175.900 -0.115 0.000 0.960 135 Y CA -0.251 57.796 58.100 -0.090 0.000 1.164 135 Y CB 0.918 39.355 38.460 -0.039 0.000 1.155 135 Y HN -0.303 nan 8.280 nan 0.000 0.478 136 T N 1.062 115.601 114.554 -0.025 0.000 2.699 136 T HA -0.290 4.060 4.350 0.000 0.000 0.268 136 T C 1.946 176.607 174.700 -0.065 0.000 1.036 136 T CA 2.118 64.171 62.100 -0.078 0.000 1.147 136 T CB -0.079 68.729 68.868 -0.101 0.000 0.862 136 T HN 0.817 nan 8.240 nan 0.000 0.446 137 Q N 1.137 120.920 119.800 -0.028 0.000 2.135 137 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 137 Q C 1.389 177.335 176.000 -0.091 0.000 0.981 137 Q CA 1.915 57.680 55.803 -0.063 0.000 0.856 137 Q CB -0.431 28.272 28.738 -0.058 0.000 0.902 137 Q HN 0.387 nan 8.270 nan 0.000 0.425 138 D N 0.767 121.138 120.400 -0.050 0.000 2.162 138 D HA -0.034 4.606 4.640 0.000 0.000 0.203 138 D C 2.039 178.230 176.300 -0.181 0.000 0.967 138 D CA 0.829 54.788 54.000 -0.068 0.000 0.840 138 D CB -0.131 40.693 40.800 0.041 0.000 0.972 138 D HN 0.308 nan 8.370 nan 0.000 0.482 139 R N 0.508 120.889 120.500 -0.200 0.000 2.092 139 R HA -0.028 4.312 4.340 0.000 0.000 0.231 139 R C 1.714 177.712 176.300 -0.502 0.000 1.119 139 R CA 0.799 56.643 56.100 -0.426 0.000 0.970 139 R CB -0.115 30.023 30.300 -0.270 0.000 0.864 139 R HN 0.141 nan 8.270 nan 0.000 0.440 140 N N 0.604 119.108 118.700 -0.327 0.000 2.244 140 N HA -0.164 4.576 4.740 0.000 0.000 0.183 140 N C 1.348 176.655 175.510 -0.339 0.000 1.016 140 N CA 0.901 53.761 53.050 -0.317 0.000 0.866 140 N CB -0.474 37.896 38.487 -0.196 0.000 0.980 140 N HN 0.350 nan 8.380 nan 0.000 0.430 141 N N 0.921 119.449 118.700 -0.285 0.000 2.142 141 N HA -0.092 4.648 4.740 0.000 0.000 0.186 141 N C 1.565 176.898 175.510 -0.296 0.000 1.023 141 N CA 1.140 54.049 53.050 -0.235 0.000 0.852 141 N CB 0.071 38.459 38.487 -0.165 0.000 0.998 141 N HN 0.138 nan 8.380 nan 0.000 0.424 142 A N 1.992 124.560 122.820 -0.420 0.000 1.908 142 A HA -0.203 4.117 4.320 0.000 0.000 0.218 142 A C 2.237 179.431 177.584 -0.650 0.000 1.181 142 A CA 1.530 53.280 52.037 -0.478 0.000 0.627 142 A CB -0.770 17.710 19.000 -0.867 0.000 0.818 142 A HN 0.491 nan 8.150 nan 0.000 0.445 143 R N -0.399 119.407 120.500 -1.157 0.000 2.096 143 R HA -0.163 4.177 4.340 0.000 0.000 0.235 143 R C 2.149 178.157 176.300 -0.488 0.000 1.127 143 R CA 1.808 57.106 56.100 -1.337 0.000 0.968 143 R CB -0.348 29.284 30.300 -1.113 0.000 0.861 143 R HN 0.667 nan 8.270 nan 0.000 0.440 144 Q N 0.146 119.745 119.800 -0.335 0.000 2.172 144 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 144 Q C 2.220 178.149 176.000 -0.117 0.000 0.964 144 Q CA 1.254 56.948 55.803 -0.183 0.000 0.855 144 Q CB 0.018 28.659 28.738 -0.161 0.000 0.918 144 Q HN 0.448 nan 8.270 nan 0.000 0.444 145 I N 0.163 120.666 120.570 -0.112 0.000 2.286 145 I HA -0.294 3.876 4.170 0.000 0.000 0.248 145 I C 1.786 177.842 176.117 -0.102 0.000 1.115 145 I CA 1.347 62.592 61.300 -0.093 0.000 1.392 145 I CB -0.122 37.824 38.000 -0.089 0.000 1.065 145 I HN 0.227 nan 8.210 nan 0.000 0.418 146 H N 0.100 119.122 119.070 -0.081 0.000 2.329 146 H HA -0.040 4.517 4.556 0.000 0.000 0.306 146 H C 2.123 177.441 175.328 -0.016 0.000 1.062 146 H CA 1.127 57.178 56.048 0.005 0.000 1.364 146 H CB -0.107 29.716 29.762 0.101 0.000 1.409 146 H HN 0.242 nan 8.280 nan 0.000 0.519 147 E N 0.090 120.329 120.200 0.065 0.000 2.153 147 E HA -0.127 4.223 4.350 0.000 0.000 0.194 147 E C 2.451 179.049 176.600 -0.004 0.000 0.988 147 E CA 0.724 57.133 56.400 0.015 0.000 0.811 147 E CB -0.218 29.463 29.700 -0.031 0.000 0.746 147 E HN 0.558 nan 8.360 nan 0.000 0.466 148 G N 1.586 110.370 108.800 -0.027 0.000 2.476 148 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 148 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 148 G C 1.546 176.430 174.900 -0.025 0.000 1.164 148 G CA 0.866 45.945 45.100 -0.035 0.000 0.768 148 G HN 0.354 nan 8.290 nan 0.000 0.560 149 A N -0.374 122.436 122.820 -0.017 0.000 2.259 149 A HA 0.471 4.791 4.320 0.000 0.000 0.208 149 A C 1.494 179.091 177.584 0.021 0.000 1.201 149 A CA 1.141 53.174 52.037 -0.007 0.000 0.824 149 A CB -0.313 18.679 19.000 -0.013 0.000 0.838 149 A HN 0.817 nan 8.150 nan 0.000 0.485 150 S N -1.792 113.925 115.700 0.028 0.000 3.698 150 S HA -0.136 4.334 4.470 0.000 0.000 0.338 150 S C -0.135 174.520 174.600 0.091 0.000 1.089 150 S CA 0.873 59.099 58.200 0.044 0.000 0.991 150 S CB -2.077 61.137 63.200 0.024 0.000 0.909 150 S HN 0.559 nan 8.310 nan 0.000 0.485 151 L N 0.922 122.217 121.223 0.121 0.000 2.317 151 L HA 0.524 4.864 4.340 0.000 0.000 0.281 151 L C -2.285 174.662 176.870 0.129 0.000 1.024 151 L CA -2.507 52.442 54.840 0.183 0.000 0.810 151 L CB 1.247 43.458 42.059 0.254 0.000 1.240 151 L HN -0.127 nan 8.230 nan 0.000 0.427 152 P HA 0.090 nan 4.420 nan 0.000 0.271 152 P C -1.188 175.858 177.300 -0.423 0.000 1.220 152 P CA 0.117 63.081 63.100 -0.226 0.000 0.768 152 P CB 0.307 31.884 31.700 -0.206 0.000 0.848 153 F N 4.532 124.058 119.950 -0.707 0.000 2.499 153 F HA 0.523 5.050 4.527 0.000 0.000 0.333 153 F C -1.352 174.067 175.800 -0.635 0.000 1.138 153 F CA -0.969 56.676 58.000 -0.590 0.000 0.945 153 F CB 0.679 39.446 39.000 -0.389 0.000 1.181 153 F HN 0.117 nan 8.300 nan 0.000 0.435 154 F N 4.693 124.373 119.950 -0.451 0.000 2.347 154 F HA 0.298 4.825 4.527 0.000 0.000 0.366 154 F C 0.157 175.773 175.800 -0.306 0.000 1.107 154 F CA -0.784 57.071 58.000 -0.242 0.000 1.058 154 F CB 1.147 40.071 39.000 -0.128 0.000 1.236 154 F HN 0.438 nan 8.300 nan 0.000 0.456 155 E N 3.335 123.562 120.200 0.044 0.000 2.180 155 E HA 0.406 4.757 4.350 0.000 0.000 0.283 155 E C -1.229 175.488 176.600 0.194 0.000 1.061 155 E CA -0.364 56.128 56.400 0.154 0.000 0.861 155 E CB 0.980 30.831 29.700 0.253 0.000 1.056 155 E HN 0.420 nan 8.360 nan 0.000 0.407 156 V N 6.427 126.468 119.914 0.212 0.000 2.350 156 V HA 0.177 4.297 4.120 0.000 0.000 0.285 156 V C -0.462 175.809 176.094 0.296 0.000 1.014 156 V CA -0.842 61.575 62.300 0.196 0.000 0.831 156 V CB 0.812 32.699 31.823 0.106 0.000 1.000 156 V HN 0.599 nan 8.190 nan 0.000 0.433 157 F N 6.596 126.614 119.950 0.113 0.000 2.434 157 F HA 0.426 4.953 4.527 0.000 0.000 0.358 157 F C 0.124 175.965 175.800 0.069 0.000 1.136 157 F CA -0.869 57.206 58.000 0.124 0.000 1.157 157 F CB 0.880 39.956 39.000 0.128 0.000 1.167 157 F HN 0.264 nan 8.300 nan 0.000 0.539 158 V N 6.502 126.550 119.914 0.223 0.000 2.372 158 V HA 0.116 4.236 4.120 0.000 0.000 0.261 158 V C -0.257 175.674 176.094 -0.271 0.000 1.055 158 V CA -0.404 61.857 62.300 -0.065 0.000 0.930 158 V CB 0.734 32.560 31.823 0.004 0.000 1.031 158 V HN 0.561 nan 8.190 nan 0.000 0.479 159 D N 4.760 124.824 120.400 -0.560 0.000 2.464 159 D HA 0.605 5.246 4.640 0.000 0.000 0.243 159 D C -0.225 175.873 176.300 -0.335 0.000 1.104 159 D CA -0.080 53.486 54.000 -0.724 0.000 0.883 159 D CB 1.438 41.488 40.800 -1.250 0.000 1.050 159 D HN 0.640 nan 8.370 nan 0.000 0.524 160 A N 4.176 126.868 122.820 -0.213 0.000 2.355 160 A HA 0.713 5.033 4.320 0.000 0.000 0.317 160 A C -2.488 175.006 177.584 -0.149 0.000 1.094 160 A CA -1.429 50.503 52.037 -0.174 0.000 0.764 160 A CB 1.128 20.031 19.000 -0.163 0.000 1.230 160 A HN 0.392 nan 8.150 nan 0.000 0.448 161 P HA -0.039 nan 4.420 nan 0.000 0.265 161 P C 1.088 178.273 177.300 -0.192 0.000 1.187 161 P CA -0.210 62.805 63.100 -0.142 0.000 0.766 161 P CB 0.536 32.124 31.700 -0.187 0.000 0.820 162 L N 4.366 125.568 121.223 -0.035 0.000 2.010 162 L HA -0.266 4.074 4.340 0.000 0.000 0.219 162 L C 2.671 179.489 176.870 -0.086 0.000 1.077 162 L CA 2.189 57.029 54.840 -0.000 0.000 0.773 162 L CB -1.551 40.569 42.059 0.102 0.000 0.892 162 L HN 0.598 nan 8.230 nan 0.000 0.436 163 H N -1.976 117.060 119.070 -0.057 0.000 2.422 163 H HA -0.106 4.450 4.556 0.000 0.000 0.298 163 H C 2.063 177.317 175.328 -0.123 0.000 1.098 163 H CA 1.880 57.873 56.048 -0.092 0.000 1.315 163 H CB -1.144 28.585 29.762 -0.056 0.000 1.382 163 H HN 0.350 nan 8.280 nan 0.000 0.523 164 V N 1.331 120.851 119.914 -0.655 0.000 2.307 164 V HA -0.258 3.862 4.120 0.000 0.000 0.245 164 V C 3.140 179.073 176.094 -0.267 0.000 1.045 164 V CA 1.655 63.704 62.300 -0.419 0.000 1.024 164 V CB -0.777 30.778 31.823 -0.446 0.000 0.651 164 V HN 0.553 nan 8.190 nan 0.000 0.449 165 C N -0.276 118.867 119.300 -0.262 0.000 2.411 165 C HA -0.171 4.289 4.460 0.000 0.000 0.279 165 C C 2.716 177.454 174.990 -0.419 0.000 1.288 165 C CA 1.397 60.283 59.018 -0.221 0.000 1.764 165 C CB -0.910 26.767 27.740 -0.105 0.000 1.974 165 C HN 0.697 nan 8.230 nan 0.000 0.498 166 E N 0.209 120.052 120.200 -0.594 0.000 2.072 166 E HA -0.168 4.183 4.350 0.000 0.000 0.190 166 E C 2.092 178.445 176.600 -0.413 0.000 0.982 166 E CA 0.904 56.775 56.400 -0.882 0.000 0.803 166 E CB 0.012 29.320 29.700 -0.653 0.000 0.755 166 E HN 0.523 nan 8.360 nan 0.000 0.453 167 Q N 0.068 119.727 119.800 -0.235 0.000 2.435 167 Q HA -0.018 4.323 4.340 0.000 0.000 0.207 167 Q C 1.800 177.736 176.000 -0.107 0.000 0.956 167 Q CA 0.591 56.316 55.803 -0.130 0.000 0.917 167 Q CB -0.007 28.687 28.738 -0.073 0.000 0.997 167 Q HN 0.263 nan 8.270 nan 0.000 0.497 168 R N 0.671 121.094 120.500 -0.128 0.000 2.148 168 R HA -0.044 4.296 4.340 0.000 0.000 0.223 168 R C 0.726 176.995 176.300 -0.051 0.000 1.088 168 R CA 0.382 56.432 56.100 -0.083 0.000 0.985 168 R CB 0.060 30.311 30.300 -0.083 0.000 0.880 168 R HN 0.227 nan 8.270 nan 0.000 0.451 172 G N -0.689 108.113 108.800 0.005 0.000 2.493 172 G HA2 -0.174 3.786 3.960 0.000 0.000 0.206 172 G HA3 -0.174 3.786 3.960 0.000 0.000 0.206 172 G C 1.317 176.180 174.900 -0.062 0.000 1.109 172 G CA 0.604 45.691 45.100 -0.022 0.000 0.689 172 G HN 1.200 nan 8.290 nan 0.000 0.516 173 L N -0.193 120.980 121.223 -0.084 0.000 2.023 173 L HA 0.179 4.520 4.340 0.000 0.000 0.205 173 L C 2.527 179.076 176.870 -0.536 0.000 1.073 173 L CA 1.565 56.239 54.840 -0.277 0.000 0.745 173 L CB -0.681 41.231 42.059 -0.244 0.000 0.900 173 L HN 0.309 nan 8.230 nan 0.000 0.435 174 Y N 0.808 120.819 120.300 -0.481 0.000 2.151 174 Y HA -0.320 4.231 4.550 0.000 0.000 0.284 174 Y C 2.598 178.318 175.900 -0.301 0.000 1.166 174 Y CA 1.631 59.454 58.100 -0.462 0.000 1.163 174 Y CB -0.363 37.973 38.460 -0.206 0.000 0.974 174 Y HN 0.082 nan 8.280 nan 0.000 0.511 175 K N -0.194 120.173 120.400 -0.054 0.000 2.026 175 K HA -0.192 4.128 4.320 0.000 0.000 0.208 175 K C 2.067 178.610 176.600 -0.095 0.000 1.048 175 K CA 1.621 57.875 56.287 -0.055 0.000 0.929 175 K CB -0.184 32.295 32.500 -0.036 0.000 0.713 175 K HN 0.016 nan 8.250 nan 0.000 0.439 176 K N 0.573 120.892 120.400 -0.136 0.000 2.148 176 K HA -0.038 4.282 4.320 0.000 0.000 0.204 176 K C 1.849 178.356 176.600 -0.155 0.000 1.050 176 K CA 1.131 57.342 56.287 -0.127 0.000 0.942 176 K CB -0.077 32.348 32.500 -0.125 0.000 0.724 176 K HN 0.193 nan 8.250 nan 0.000 0.446 177 A N 0.649 123.309 122.820 -0.266 0.000 1.897 177 A HA -0.098 4.222 4.320 0.000 0.000 0.215 177 A C 1.832 179.336 177.584 -0.133 0.000 1.181 177 A CA 1.047 52.922 52.037 -0.270 0.000 0.620 177 A CB -0.254 18.386 19.000 -0.600 0.000 0.821 177 A HN 0.108 nan 8.150 nan 0.000 0.443 178 R N -0.219 120.219 120.500 -0.104 0.000 2.189 178 R HA -0.003 4.337 4.340 0.000 0.000 0.223 178 R C 1.907 178.189 176.300 -0.030 0.000 1.092 178 R CA 1.157 57.234 56.100 -0.037 0.000 0.989 178 R CB -0.721 29.570 30.300 -0.014 0.000 0.876 178 R HN 0.503 nan 8.270 nan 0.000 0.457 179 A N 0.016 122.810 122.820 -0.044 0.000 2.251 179 A HA 0.283 4.603 4.320 0.000 0.000 0.209 179 A C 1.125 178.694 177.584 -0.025 0.000 1.187 179 A CA 0.653 52.672 52.037 -0.030 0.000 0.823 179 A CB 0.075 19.055 19.000 -0.033 0.000 0.846 179 A HN 0.360 nan 8.150 nan 0.000 0.486 180 G N -0.314 108.468 108.800 -0.030 0.000 2.248 180 G HA2 -0.213 3.747 3.960 0.000 0.000 0.263 180 G HA3 -0.213 3.747 3.960 0.000 0.000 0.263 180 G C 0.214 175.103 174.900 -0.017 0.000 1.082 180 G CA 0.504 45.594 45.100 -0.017 0.000 0.863 180 G HN 0.588 nan 8.290 nan 0.000 0.495 181 E N -1.175 119.004 120.200 -0.034 0.000 2.453 181 E HA 0.237 4.587 4.350 0.000 0.000 0.211 181 E C 0.795 177.378 176.600 -0.029 0.000 0.897 181 E CA 0.093 56.476 56.400 -0.028 0.000 1.063 181 E CB 0.814 30.493 29.700 -0.035 0.000 1.080 181 E HN 0.610 nan 8.360 nan 0.000 0.512 182 I N 3.258 123.795 120.570 -0.055 0.000 2.390 182 I HA 0.161 4.331 4.170 0.000 0.000 0.283 182 I C -0.774 175.347 176.117 0.006 0.000 1.016 182 I CA -1.048 60.231 61.300 -0.036 0.000 1.151 182 I CB 1.052 38.990 38.000 -0.103 0.000 1.293 182 I HN -0.147 nan 8.210 nan 0.000 0.458 183 K N 4.398 124.823 120.400 0.042 0.000 2.174 183 K HA 0.715 5.035 4.320 0.000 0.000 0.275 183 K C 0.665 177.320 176.600 0.091 0.000 1.015 183 K CA -0.482 55.841 56.287 0.061 0.000 0.933 183 K CB 1.031 33.565 32.500 0.057 0.000 1.025 183 K HN 0.728 nan 8.250 nan 0.000 0.463 184 G N 1.741 110.597 108.800 0.094 0.000 2.298 184 G HA2 -0.283 3.677 3.960 0.000 0.000 0.287 184 G HA3 -0.283 3.677 3.960 0.000 0.000 0.287 184 G C -0.826 174.124 174.900 0.083 0.000 1.075 184 G CA -0.194 44.964 45.100 0.098 0.000 0.960 184 G HN 0.594 nan 8.290 nan 0.000 0.502 185 F N 1.935 121.838 119.950 -0.078 0.000 2.410 185 F HA 0.541 5.068 4.527 0.000 0.000 0.348 185 F C 1.222 176.954 175.800 -0.113 0.000 1.106 185 F CA -0.081 57.822 58.000 -0.162 0.000 1.163 185 F CB 0.941 39.804 39.000 -0.230 0.000 1.129 185 F HN 0.111 nan 8.300 nan 0.000 0.516 186 T N 5.184 119.384 114.554 -0.589 0.000 2.871 186 T HA 0.361 4.711 4.350 0.000 0.000 0.296 186 T C 0.962 175.572 174.700 -0.151 0.000 0.998 186 T CA 1.233 63.144 62.100 -0.315 0.000 1.162 186 T CB 0.256 68.929 68.868 -0.326 0.000 0.947 186 T HN 1.072 nan 8.240 nan 0.000 0.536 187 G N 2.550 111.369 108.800 0.031 0.000 2.279 187 G HA2 -0.234 3.726 3.960 0.000 0.000 0.223 187 G HA3 -0.234 3.726 3.960 0.000 0.000 0.223 187 G C 0.681 175.684 174.900 0.172 0.000 1.015 187 G CA 0.300 45.480 45.100 0.133 0.000 0.621 187 G HN 0.642 nan 8.290 nan 0.000 0.506 188 I N -0.482 120.199 120.570 0.183 0.000 4.300 188 I HA 0.304 4.474 4.170 0.000 0.000 0.234 188 I C 1.968 178.153 176.117 0.112 0.000 1.037 188 I CA 0.713 62.111 61.300 0.163 0.000 1.620 188 I CB -0.161 37.948 38.000 0.182 0.000 1.514 188 I HN -0.005 nan 8.210 nan 0.000 0.462 189 D N 0.346 120.813 120.400 0.111 0.000 2.271 189 D HA 0.097 4.737 4.640 0.000 0.000 0.206 189 D C 0.207 176.550 176.300 0.072 0.000 0.967 189 D CA 0.672 54.724 54.000 0.085 0.000 0.867 189 D CB 0.454 41.309 40.800 0.092 0.000 0.960 189 D HN 0.061 nan 8.370 nan 0.000 0.509 190 S N -0.291 115.445 115.700 0.060 0.000 2.566 190 S HA 0.370 4.840 4.470 0.000 0.000 0.298 190 S C -0.608 174.001 174.600 0.015 0.000 1.083 190 S CA -0.831 57.390 58.200 0.035 0.000 0.978 190 S CB 2.419 65.631 63.200 0.021 0.000 1.073 190 S HN 0.010 nan 8.310 nan 0.000 0.491 191 E N 0.950 121.144 120.200 -0.010 0.000 2.343 191 E HA 0.204 4.554 4.350 0.000 0.000 0.269 191 E C -1.354 175.212 176.600 -0.056 0.000 1.047 191 E CA -0.341 56.049 56.400 -0.017 0.000 0.874 191 E CB 0.766 30.450 29.700 -0.027 0.000 1.033 191 E HN 0.564 nan 8.360 nan 0.000 0.409 192 Y N 1.518 121.754 120.300 -0.105 0.000 2.331 192 Y HA 0.185 4.736 4.550 0.000 0.000 0.338 192 Y C -0.617 175.211 175.900 -0.120 0.000 0.992 192 Y CA -0.694 57.329 58.100 -0.129 0.000 1.121 192 Y CB 0.991 39.416 38.460 -0.059 0.000 1.184 192 Y HN 0.433 nan 8.280 nan 0.000 0.469 193 E N 6.316 126.002 120.200 -0.857 0.000 2.115 193 E HA 0.207 4.557 4.350 0.000 0.000 0.282 193 E C -0.862 175.193 176.600 -0.908 0.000 0.987 193 E CA -0.650 55.363 56.400 -0.644 0.000 0.797 193 E CB 0.856 30.325 29.700 -0.384 0.000 1.086 193 E HN 0.551 nan 8.360 nan 0.000 0.397 194 K N 3.861 123.917 120.400 -0.573 0.000 2.270 194 K HA 0.251 4.571 4.320 0.000 0.000 0.276 194 K C -2.329 174.013 176.600 -0.430 0.000 1.023 194 K CA -1.779 54.174 56.287 -0.558 0.000 0.955 194 K CB 0.150 32.480 32.500 -0.283 0.000 0.975 194 K HN 0.209 nan 8.250 nan 0.000 0.471 195 P HA -0.043 nan 4.420 nan 0.000 0.271 195 P C 0.140 177.367 177.300 -0.121 0.000 1.216 195 P CA -0.145 62.824 63.100 -0.218 0.000 0.776 195 P CB 0.661 32.282 31.700 -0.132 0.000 0.881 196 E N 2.384 122.547 120.200 -0.062 0.000 2.033 196 E HA 0.003 4.353 4.350 0.000 0.000 0.189 196 E C 0.264 176.880 176.600 0.027 0.000 0.979 196 E CA 0.599 56.989 56.400 -0.016 0.000 0.802 196 E CB -0.128 29.561 29.700 -0.018 0.000 0.763 196 E HN 0.358 nan 8.360 nan 0.000 0.449 197 A N 2.748 125.586 122.820 0.030 0.000 3.216 197 A HA 0.348 4.668 4.320 0.000 0.000 0.321 197 A C -2.333 175.294 177.584 0.072 0.000 1.042 197 A CA -1.239 50.831 52.037 0.055 0.000 0.838 197 A CB 0.192 19.217 19.000 0.041 0.000 1.136 197 A HN 0.125 nan 8.150 nan 0.000 0.483 198 P HA 0.274 nan 4.420 nan 0.000 0.275 198 P C 0.246 177.625 177.300 0.131 0.000 1.266 198 P CA -0.082 63.096 63.100 0.130 0.000 0.793 198 P CB 0.967 32.777 31.700 0.182 0.000 1.074 199 E N -1.016 119.274 120.200 0.150 0.000 2.265 199 E HA 0.031 4.381 4.350 0.000 0.000 0.196 199 E C 0.332 176.993 176.600 0.102 0.000 0.996 199 E CA 0.890 57.376 56.400 0.144 0.000 0.832 199 E CB -0.279 29.550 29.700 0.216 0.000 0.756 199 E HN 0.229 nan 8.360 nan 0.000 0.491 200 L N -1.294 119.997 121.223 0.113 0.000 2.591 200 L HA 0.336 4.676 4.340 0.000 0.000 0.257 200 L C -1.782 175.157 176.870 0.115 0.000 0.935 200 L CA -0.791 54.096 54.840 0.080 0.000 0.873 200 L CB 1.940 44.019 42.059 0.034 0.000 1.397 200 L HN -0.285 nan 8.230 nan 0.000 0.414 201 V N 5.176 125.132 119.914 0.069 0.000 2.417 201 V HA 0.542 4.662 4.120 0.000 0.000 0.291 201 V C -0.353 175.701 176.094 -0.068 0.000 1.024 201 V CA -0.485 61.827 62.300 0.020 0.000 0.861 201 V CB 1.592 33.423 31.823 0.014 0.000 0.985 201 V HN 0.611 nan 8.190 nan 0.000 0.436 202 L N 4.654 125.799 121.223 -0.131 0.000 2.295 202 L HA 0.489 4.830 4.340 0.000 0.000 0.281 202 L C 0.030 176.786 176.870 -0.190 0.000 1.018 202 L CA -0.662 54.101 54.840 -0.128 0.000 0.841 202 L CB 1.471 43.475 42.059 -0.091 0.000 1.218 202 L HN 0.523 nan 8.230 nan 0.000 0.424 203 K N 1.370 121.676 120.400 -0.156 0.000 2.187 203 K HA 0.065 4.385 4.320 0.000 0.000 0.242 203 K C 1.410 177.934 176.600 -0.126 0.000 1.179 203 K CA -0.065 56.127 56.287 -0.157 0.000 1.097 203 K CB 0.190 32.620 32.500 -0.117 0.000 1.634 203 K HN 0.589 nan 8.250 nan 0.000 0.335 204 T N -2.089 112.384 114.554 -0.136 0.000 3.025 204 T HA -0.150 4.200 4.350 0.000 0.000 0.270 204 T C 1.455 176.098 174.700 -0.096 0.000 1.126 204 T CA 1.088 63.124 62.100 -0.107 0.000 1.105 204 T CB -0.015 68.791 68.868 -0.105 0.000 0.884 204 T HN 0.300 nan 8.240 nan 0.000 0.522 205 D N 1.859 122.197 120.400 -0.104 0.000 2.234 205 D HA -0.030 4.610 4.640 0.000 0.000 0.205 205 D C 2.123 178.383 176.300 -0.066 0.000 0.962 205 D CA 1.203 55.149 54.000 -0.090 0.000 0.855 205 D CB -0.093 40.645 40.800 -0.103 0.000 0.951 205 D HN 0.622 nan 8.370 nan 0.000 0.500 206 S N -1.848 113.813 115.700 -0.065 0.000 2.559 206 S HA 0.216 4.686 4.470 0.000 0.000 0.226 206 S C 0.619 175.189 174.600 -0.049 0.000 1.000 206 S CA -0.705 57.465 58.200 -0.050 0.000 0.948 206 S CB -0.227 62.946 63.200 -0.044 0.000 0.870 206 S HN 0.189 nan 8.310 nan 0.000 0.497 207 C N 2.031 121.296 119.300 -0.058 0.000 2.435 207 C HA 0.677 5.137 4.460 0.000 0.000 0.333 207 C C -0.415 174.543 174.990 -0.053 0.000 1.202 207 C CA -0.646 58.339 59.018 -0.056 0.000 1.830 207 C CB 1.138 28.839 27.740 -0.066 0.000 2.326 207 C HN 0.478 nan 8.230 nan 0.000 0.507 208 D N 1.673 122.045 120.400 -0.047 0.000 2.313 208 D HA 0.224 4.865 4.640 0.000 0.000 0.247 208 D C 1.094 177.366 176.300 -0.046 0.000 1.094 208 D CA -0.179 53.795 54.000 -0.042 0.000 0.925 208 D CB 1.839 42.618 40.800 -0.035 0.000 1.188 208 D HN 0.344 nan 8.370 nan 0.000 0.430 209 V N 3.008 122.898 119.914 -0.041 0.000 2.287 209 V HA -0.260 3.860 4.120 0.000 0.000 0.248 209 V C 2.007 178.076 176.094 -0.042 0.000 1.053 209 V CA 1.517 63.792 62.300 -0.041 0.000 1.027 209 V CB -0.422 31.381 31.823 -0.033 0.000 0.646 209 V HN 0.544 nan 8.190 nan 0.000 0.447 210 N N 0.096 118.777 118.700 -0.033 0.000 2.188 210 N HA -0.151 4.589 4.740 0.000 0.000 0.184 210 N C 1.553 177.031 175.510 -0.053 0.000 1.018 210 N CA 1.604 54.635 53.050 -0.032 0.000 0.858 210 N CB -0.403 38.075 38.487 -0.014 0.000 0.989 210 N HN 0.488 nan 8.380 nan 0.000 0.426 211 D N 0.434 120.803 120.400 -0.051 0.000 2.117 211 D HA -0.058 4.582 4.640 0.000 0.000 0.197 211 D C 2.082 178.337 176.300 -0.075 0.000 0.987 211 D CA 0.547 54.511 54.000 -0.060 0.000 0.829 211 D CB -0.475 40.295 40.800 -0.050 0.000 0.961 211 D HN 0.190 nan 8.370 nan 0.000 0.460 212 C N 0.064 119.320 119.300 -0.073 0.000 2.413 212 C HA -0.123 4.337 4.460 0.000 0.000 0.278 212 C C 2.908 177.838 174.990 -0.101 0.000 1.224 212 C CA 0.446 59.416 59.018 -0.080 0.000 1.732 212 C CB -0.900 26.796 27.740 -0.072 0.000 2.050 212 C HN 0.177 nan 8.230 nan 0.000 0.463 213 V N 0.484 120.334 119.914 -0.106 0.000 2.282 213 V HA -0.286 3.834 4.120 0.000 0.000 0.249 213 V C 2.517 178.475 176.094 -0.227 0.000 1.057 213 V CA 2.384 64.593 62.300 -0.151 0.000 1.032 213 V CB -0.877 30.874 31.823 -0.121 0.000 0.645 213 V HN 0.530 nan 8.190 nan 0.000 0.447 214 Q N -0.036 119.649 119.800 -0.191 0.000 2.084 214 Q HA -0.223 4.118 4.340 0.000 0.000 0.202 214 Q C 2.251 178.142 176.000 -0.183 0.000 0.978 214 Q CA 1.887 57.566 55.803 -0.206 0.000 0.844 214 Q CB -0.384 28.274 28.738 -0.132 0.000 0.898 214 Q HN 0.708 nan 8.270 nan 0.000 0.426 215 Q N -1.012 118.704 119.800 -0.139 0.000 2.096 215 Q HA -0.139 4.202 4.340 0.000 0.000 0.204 215 Q C 2.069 177.983 176.000 -0.144 0.000 0.982 215 Q CA 1.822 57.553 55.803 -0.120 0.000 0.850 215 Q CB -0.074 28.610 28.738 -0.090 0.000 0.901 215 Q HN 0.294 nan 8.270 nan 0.000 0.422 216 V N 0.204 120.021 119.914 -0.161 0.000 2.295 216 V HA -0.236 3.884 4.120 0.000 0.000 0.246 216 V C 2.272 178.222 176.094 -0.240 0.000 1.049 216 V CA 1.484 63.674 62.300 -0.183 0.000 1.024 216 V CB -0.639 31.088 31.823 -0.161 0.000 0.648 216 V HN 0.180 nan 8.190 nan 0.000 0.447 217 V N -0.267 119.470 119.914 -0.294 0.000 2.332 217 V HA -0.280 3.840 4.120 0.000 0.000 0.248 217 V C 2.558 178.512 176.094 -0.234 0.000 1.055 217 V CA 2.175 64.273 62.300 -0.336 0.000 1.038 217 V CB -0.641 30.846 31.823 -0.560 0.000 0.651 217 V HN 0.515 nan 8.190 nan 0.000 0.450 218 E N -0.151 119.932 120.200 -0.195 0.000 2.058 218 E HA -0.248 4.102 4.350 0.000 0.000 0.194 218 E C 1.953 178.466 176.600 -0.145 0.000 0.997 218 E CA 1.413 57.728 56.400 -0.141 0.000 0.801 218 E CB -0.496 29.137 29.700 -0.112 0.000 0.746 218 E HN 0.440 nan 8.360 nan 0.000 0.450 219 L N -0.066 121.052 121.223 -0.176 0.000 2.012 219 L HA -0.176 4.164 4.340 0.000 0.000 0.210 219 L C 1.792 178.474 176.870 -0.313 0.000 1.073 219 L CA 1.579 56.287 54.840 -0.221 0.000 0.748 219 L CB -0.524 41.386 42.059 -0.249 0.000 0.891 219 L HN 0.176 nan 8.230 nan 0.000 0.431 220 L N -0.320 120.697 121.223 -0.343 0.000 2.191 220 L HA -0.172 4.168 4.340 0.000 0.000 0.212 220 L C 2.226 178.995 176.870 -0.169 0.000 1.103 220 L CA 1.501 56.147 54.840 -0.323 0.000 0.769 220 L CB -1.693 40.214 42.059 -0.254 0.000 0.908 220 L HN 0.440 nan 8.230 nan 0.000 0.438 221 N N -0.914 117.705 118.700 -0.134 0.000 2.039 221 N HA -0.198 4.542 4.740 0.000 0.000 0.193 221 N C 1.804 177.283 175.510 -0.053 0.000 1.044 221 N CA 0.959 53.963 53.050 -0.076 0.000 0.847 221 N CB 0.004 38.448 38.487 -0.071 0.000 1.030 221 N HN 0.236 nan 8.380 nan 0.000 0.422 222 E N 1.317 121.480 120.200 -0.062 0.000 2.031 222 E HA -0.114 4.236 4.350 0.000 0.000 0.193 222 E C 1.310 177.906 176.600 -0.006 0.000 0.994 222 E CA 1.105 57.487 56.400 -0.029 0.000 0.800 222 E CB 0.059 29.742 29.700 -0.028 0.000 0.752 222 E HN 0.200 nan 8.360 nan 0.000 0.447 223 R N 1.265 121.748 120.500 -0.028 0.000 2.343 223 R HA -0.036 4.304 4.340 0.000 0.000 0.202 223 R C -0.143 176.206 176.300 0.082 0.000 1.023 223 R CA 0.322 56.453 56.100 0.053 0.000 1.084 223 R CB -0.499 29.844 30.300 0.073 0.000 0.956 223 R HN 0.203 nan 8.270 nan 0.000 0.478 224 D N -0.531 119.890 120.400 0.035 0.000 2.981 224 D HA -0.181 4.459 4.640 0.000 0.000 0.223 224 D C 0.643 176.977 176.300 0.058 0.000 1.151 224 D CA 0.810 54.839 54.000 0.050 0.000 0.827 224 D CB -1.160 39.682 40.800 0.071 0.000 1.101 224 D HN 0.259 nan 8.370 nan 0.000 0.426 225 I N -0.348 120.241 120.570 0.032 0.000 2.429 225 I HA -0.011 4.159 4.170 0.000 0.000 0.247 225 I C 1.275 177.404 176.117 0.019 0.000 1.099 225 I CA 0.732 62.054 61.300 0.037 0.000 1.422 225 I CB 0.085 38.107 38.000 0.036 0.000 1.112 225 I HN 0.007 nan 8.210 nan 0.000 0.430 226 L N 1.682 122.905 121.223 -0.000 0.000 2.282 226 L HA 0.450 4.790 4.340 0.000 0.000 0.288 226 L C -2.204 174.673 176.870 0.013 0.000 1.033 226 L CA -1.992 52.858 54.840 0.016 0.000 0.807 226 L CB 0.429 42.501 42.059 0.021 0.000 1.209 226 L HN -0.132 nan 8.230 nan 0.000 0.423 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.114 63.100 0.023 0.000 0.800 227 P CB 0.000 31.718 31.700 0.030 0.000 0.726