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 1wye_1_D DATA FIRST_RESID 2 DATA SEQUENCE AKLITLGEIL IEFNALSPGP LRHVSYFEKH VAGSEANYCV AFIKQGNECG DATA SEQUENCE IIAKVGDDEF GYNAIEWLRG QGVDVSHMKI DPSAPTGIFF IQRHYPVPLK DATA SEQUENCE SESIYYRKGS AGSKLSPEDV DEEYVKSADL VHSSGITLAI SSTAKEAVYK DATA SEQUENCE AFEIASNRSF DTNIRLKLWS AEEAKREILK LLSKFHLKFL ITDTDDSKII DATA SEQUENCE LGESDPDKAA KAFSDYAEII VMKLGPKGAI VYYDGKKYYS SGYQVPVEDV DATA SEQUENCE TGAGDALGGT FLSLYYKGFE MEKALDYAIV ASTLNVMIRG DQENLPTTKD DATA SEQUENCE IETFLREMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.626 177.584 0.069 0.000 1.274 2 A CA 0.000 52.069 52.037 0.053 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 K N 0.020 120.410 120.400 -0.016 0.000 2.324 3 K HA 0.705 5.026 4.320 0.001 0.000 0.253 3 K C -1.763 174.702 176.600 -0.225 0.000 0.932 3 K CA -0.576 55.681 56.287 -0.050 0.000 0.799 3 K CB 1.621 34.063 32.500 -0.096 0.000 1.154 3 K HN 0.829 nan 8.250 nan 0.000 0.425 4 L N 5.976 126.974 121.223 -0.374 0.000 2.313 4 L HA 0.548 4.889 4.340 0.001 0.000 0.283 4 L C -1.413 175.204 176.870 -0.422 0.000 1.013 4 L CA -0.319 54.100 54.840 -0.701 0.000 0.816 4 L CB 1.187 42.259 42.059 -1.645 0.000 1.236 4 L HN 0.672 nan 8.230 nan 0.000 0.419 5 I N 4.468 124.833 120.570 -0.342 0.000 2.362 5 I HA 0.392 4.562 4.170 0.001 0.000 0.289 5 I C 0.125 176.150 176.117 -0.153 0.000 0.994 5 I CA -0.397 60.753 61.300 -0.250 0.000 1.158 5 I CB 1.899 39.695 38.000 -0.340 0.000 1.315 5 I HN 0.736 nan 8.210 nan 0.000 0.451 6 T N 5.131 119.629 114.554 -0.093 0.000 2.945 6 T HA 0.643 4.993 4.350 0.001 0.000 0.286 6 T C -0.777 173.901 174.700 -0.036 0.000 1.025 6 T CA -0.757 61.320 62.100 -0.039 0.000 1.039 6 T CB 2.085 70.960 68.868 0.012 0.000 1.068 6 T HN 0.298 nan 8.240 nan 0.000 0.497 7 L N 1.861 123.041 121.223 -0.071 0.000 2.446 7 L HA 0.783 5.123 4.340 0.001 0.000 0.268 7 L C -0.051 176.751 176.870 -0.113 0.000 0.975 7 L CA 0.330 55.121 54.840 -0.082 0.000 0.848 7 L CB 0.730 42.718 42.059 -0.117 0.000 1.225 7 L HN 1.283 nan 8.230 nan 0.000 0.410 8 G N 3.846 112.597 108.800 -0.081 0.000 2.348 8 G HA2 0.225 4.185 3.960 0.001 0.000 0.296 8 G HA3 0.225 4.185 3.960 0.001 0.000 0.296 8 G C -1.654 173.203 174.900 -0.070 0.000 1.258 8 G CA -0.564 44.478 45.100 -0.098 0.000 0.868 8 G HN 0.512 nan 8.290 nan 0.000 0.488 9 E N 0.007 120.159 120.200 -0.081 0.000 2.113 9 E HA 0.543 4.894 4.350 0.001 0.000 0.273 9 E C -0.294 176.288 176.600 -0.029 0.000 0.924 9 E CA -0.634 55.731 56.400 -0.058 0.000 0.764 9 E CB 0.844 30.494 29.700 -0.083 0.000 1.104 9 E HN 0.361 nan 8.360 nan 0.000 0.406 10 I N 4.795 125.363 120.570 -0.002 0.000 2.638 10 I HA 0.188 4.359 4.170 0.001 0.000 0.286 10 I C -0.212 175.921 176.117 0.027 0.000 1.088 10 I CA -0.168 61.145 61.300 0.021 0.000 1.397 10 I CB 0.563 38.585 38.000 0.036 0.000 1.414 10 I HN 0.428 nan 8.210 nan 0.000 0.566 11 L N 5.757 127.010 121.223 0.050 0.000 2.401 11 L HA 0.510 4.850 4.340 0.001 0.000 0.266 11 L C -0.750 176.135 176.870 0.025 0.000 0.991 11 L CA -0.922 53.976 54.840 0.096 0.000 0.818 11 L CB 1.936 44.116 42.059 0.201 0.000 1.321 11 L HN 0.319 nan 8.230 nan 0.000 0.413 12 I N 2.162 122.656 120.570 -0.127 0.000 2.441 12 I HA 0.181 4.351 4.170 0.001 0.000 0.287 12 I C 0.344 176.076 176.117 -0.641 0.000 1.049 12 I CA 0.051 61.063 61.300 -0.479 0.000 1.381 12 I CB 1.155 38.654 38.000 -0.835 0.000 1.409 12 I HN 0.706 nan 8.210 nan 0.000 0.523 13 E N 6.459 126.157 120.200 -0.836 0.000 2.171 13 E HA 0.405 4.755 4.350 0.001 0.000 0.271 13 E C -1.787 174.141 176.600 -1.121 0.000 0.916 13 E CA -0.483 55.259 56.400 -1.097 0.000 0.774 13 E CB 1.136 30.292 29.700 -0.905 0.000 1.128 13 E HN 0.289 nan 8.360 nan 0.000 0.403 14 F N 3.280 122.770 119.950 -0.768 0.000 2.311 14 F HA 0.299 4.827 4.527 0.001 0.000 0.371 14 F C 0.233 175.964 175.800 -0.116 0.000 1.083 14 F CA -0.752 56.970 58.000 -0.464 0.000 1.113 14 F CB 0.949 39.447 39.000 -0.837 0.000 1.349 14 F HN 0.495 nan 8.300 nan 0.000 0.470 15 N N 1.825 120.589 118.700 0.106 0.000 2.422 15 N HA 0.509 5.250 4.740 0.001 0.000 0.264 15 N C -0.217 175.399 175.510 0.177 0.000 1.063 15 N CA -0.397 52.728 53.050 0.125 0.000 0.959 15 N CB 0.761 39.303 38.487 0.090 0.000 1.087 15 N HN 0.689 nan 8.380 nan 0.000 0.483 16 A N 3.433 126.342 122.820 0.147 0.000 2.561 16 A HA -0.049 4.271 4.320 0.001 0.000 0.251 16 A C 1.180 178.661 177.584 -0.171 0.000 1.062 16 A CA -0.143 51.802 52.037 -0.153 0.000 0.761 16 A CB -0.023 18.942 19.000 -0.058 0.000 0.986 16 A HN 0.860 nan 8.150 nan 0.000 0.510 17 L N 2.952 124.025 121.223 -0.250 0.000 2.362 17 L HA -0.002 4.339 4.340 0.001 0.000 0.219 17 L C 1.056 177.868 176.870 -0.096 0.000 1.134 17 L CA 2.009 56.777 54.840 -0.120 0.000 0.807 17 L CB -0.390 41.622 42.059 -0.078 0.000 0.927 17 L HN 0.759 nan 8.230 nan 0.000 0.447 18 S N -1.654 113.975 115.700 -0.119 0.000 2.569 18 S HA 0.693 5.164 4.470 0.001 0.000 0.280 18 S C -2.754 171.798 174.600 -0.080 0.000 1.111 18 S CA -1.418 56.737 58.200 -0.074 0.000 0.887 18 S CB 1.465 64.638 63.200 -0.046 0.000 1.095 18 S HN -0.073 nan 8.310 nan 0.000 0.476 19 P HA 0.541 nan 4.420 nan 0.000 0.274 19 P C 0.552 177.851 177.300 -0.001 0.000 1.260 19 P CA 0.437 63.516 63.100 -0.035 0.000 0.793 19 P CB -0.181 31.565 31.700 0.077 0.000 1.048 20 G N -0.898 107.924 108.800 0.037 0.000 2.555 20 G HA2 -0.031 3.929 3.960 0.001 0.000 0.686 20 G HA3 -0.031 3.929 3.960 0.001 0.000 0.686 20 G C -3.168 171.603 174.900 -0.215 0.000 1.275 20 G CA -0.863 44.151 45.100 -0.143 0.000 0.871 20 G HN 0.570 nan 8.290 nan 0.000 0.603 21 P HA 0.203 nan 4.420 nan 0.000 0.267 21 P C 1.096 178.324 177.300 -0.120 0.000 1.205 21 P CA -0.243 62.680 63.100 -0.295 0.000 0.765 21 P CB 0.980 32.431 31.700 -0.415 0.000 0.828 22 L N 3.732 124.944 121.223 -0.018 0.000 2.261 22 L HA -0.157 4.184 4.340 0.001 0.000 0.216 22 L C 2.606 179.461 176.870 -0.025 0.000 1.114 22 L CA 1.718 56.584 54.840 0.045 0.000 0.777 22 L CB -1.091 41.017 42.059 0.081 0.000 0.910 22 L HN 0.457 nan 8.230 nan 0.000 0.440 23 R N -2.094 118.308 120.500 -0.164 0.000 2.316 23 R HA -0.091 4.250 4.340 0.001 0.000 0.202 23 R C 0.674 176.769 176.300 -0.342 0.000 1.029 23 R CA 1.106 57.042 56.100 -0.273 0.000 1.018 23 R CB -0.318 29.746 30.300 -0.392 0.000 0.888 23 R HN 0.392 nan 8.270 nan 0.000 0.471 24 H N -0.344 118.692 119.070 -0.057 0.000 2.785 24 H HA 0.301 4.858 4.556 0.001 0.000 0.268 24 H C -0.595 174.692 175.328 -0.067 0.000 1.153 24 H CA -0.417 55.592 56.048 -0.066 0.000 1.111 24 H CB 0.934 30.642 29.762 -0.090 0.000 1.633 24 H HN -0.076 nan 8.280 nan 0.000 0.576 25 V N 0.967 120.897 119.914 0.027 0.000 2.481 25 V HA 0.137 4.258 4.120 0.001 0.000 0.286 25 V C 1.028 177.063 176.094 -0.099 0.000 1.042 25 V CA 0.116 62.374 62.300 -0.070 0.000 0.928 25 V CB 2.110 33.839 31.823 -0.157 0.000 0.986 25 V HN 0.232 nan 8.190 nan 0.000 0.462 26 S N 2.464 118.064 115.700 -0.167 0.000 2.483 26 S HA 0.276 4.747 4.470 0.001 0.000 0.221 26 S C -0.281 173.941 174.600 -0.630 0.000 1.030 26 S CA 0.429 58.441 58.200 -0.313 0.000 0.925 26 S CB 0.116 63.133 63.200 -0.306 0.000 0.795 26 S HN 0.664 nan 8.310 nan 0.000 0.511 27 Y N -0.283 119.826 120.300 -0.319 0.000 2.477 27 Y HA 0.594 5.145 4.550 0.001 0.000 0.347 27 Y C -0.929 174.542 175.900 -0.715 0.000 0.981 27 Y CA -1.305 56.638 58.100 -0.262 0.000 1.033 27 Y CB 1.168 39.545 38.460 -0.137 0.000 1.245 27 Y HN -0.065 nan 8.280 nan 0.000 0.455 28 F N 0.563 120.639 119.950 0.209 0.000 2.551 28 F HA 0.426 4.954 4.527 0.001 0.000 0.316 28 F C -0.215 175.670 175.800 0.143 0.000 1.089 28 F CA -1.142 56.967 58.000 0.182 0.000 0.915 28 F CB 2.054 41.199 39.000 0.242 0.000 1.186 28 F HN 0.369 nan 8.300 nan 0.000 0.456 29 E N 2.811 123.117 120.200 0.177 0.000 2.113 29 E HA 0.209 4.559 4.350 0.001 0.000 0.273 29 E C -0.749 175.717 176.600 -0.224 0.000 0.924 29 E CA -0.807 55.577 56.400 -0.027 0.000 0.764 29 E CB 1.041 30.714 29.700 -0.044 0.000 1.104 29 E HN 0.533 nan 8.360 nan 0.000 0.406 30 K N 3.162 123.363 120.400 -0.331 0.000 2.448 30 K HA 0.072 4.393 4.320 0.001 0.000 0.278 30 K C -1.228 174.861 176.600 -0.851 0.000 1.009 30 K CA 0.432 56.360 56.287 -0.598 0.000 0.995 30 K CB 0.359 32.619 32.500 -0.400 0.000 0.917 30 K HN 0.549 nan 8.250 nan 0.000 0.481 31 H N 0.749 119.465 119.070 -0.590 0.000 2.974 31 H HA 0.254 4.810 4.556 0.001 0.000 0.366 31 H C -1.253 173.727 175.328 -0.581 0.000 1.155 31 H CA -0.984 54.737 56.048 -0.543 0.000 1.186 31 H CB 1.684 31.199 29.762 -0.411 0.000 1.799 31 H HN 0.227 nan 8.280 nan 0.000 0.541 32 V N 2.425 122.021 119.914 -0.529 0.000 2.498 32 V HA 0.709 4.830 4.120 0.001 0.000 0.279 32 V C 0.304 176.251 176.094 -0.246 0.000 1.048 32 V CA 0.279 62.309 62.300 -0.450 0.000 0.967 32 V CB 0.556 31.987 31.823 -0.654 0.000 0.988 32 V HN 0.953 nan 8.190 nan 0.000 0.473 33 A N 3.294 126.069 122.820 -0.075 0.000 3.201 33 A HA 1.017 5.337 4.320 0.001 0.000 0.303 33 A C 0.026 177.667 177.584 0.096 0.000 1.173 33 A CA -0.320 51.748 52.037 0.052 0.000 0.621 33 A CB 1.054 20.142 19.000 0.146 0.000 1.468 33 A HN 2.261 nan 8.150 nan 0.000 0.632 34 G N -1.170 107.693 108.800 0.104 0.000 3.225 34 G HA2 0.324 4.285 3.960 0.001 0.000 0.686 34 G HA3 0.324 4.285 3.960 0.001 0.000 0.686 34 G C 0.515 175.451 174.900 0.060 0.000 1.105 34 G CA 0.637 45.758 45.100 0.035 0.000 0.831 34 G HN 1.926 nan 8.290 nan 0.000 0.578 35 S N 0.947 116.673 115.700 0.044 0.000 2.369 35 S HA -0.204 4.266 4.470 0.001 0.000 0.225 35 S C 2.245 176.981 174.600 0.226 0.000 1.043 35 S CA 2.703 60.978 58.200 0.125 0.000 1.074 35 S CB -0.163 63.076 63.200 0.066 0.000 0.962 35 S HN 0.791 nan 8.310 nan 0.000 0.433 36 E N 0.986 121.252 120.200 0.109 0.000 2.110 36 E HA 0.024 4.375 4.350 0.001 0.000 0.193 36 E C 2.264 178.948 176.600 0.140 0.000 0.988 36 E CA 1.223 57.687 56.400 0.107 0.000 0.804 36 E CB -0.577 29.124 29.700 0.002 0.000 0.745 36 E HN 0.564 nan 8.360 nan 0.000 0.458 37 A N 1.170 124.058 122.820 0.112 0.000 1.873 37 A HA -0.207 4.114 4.320 0.001 0.000 0.215 37 A C 1.861 179.535 177.584 0.149 0.000 1.186 37 A CA 1.558 53.667 52.037 0.121 0.000 0.616 37 A CB -0.574 18.494 19.000 0.112 0.000 0.823 37 A HN 0.158 nan 8.150 nan 0.000 0.442 38 N N -0.802 117.987 118.700 0.148 0.000 2.061 38 N HA -0.218 4.523 4.740 0.001 0.000 0.193 38 N C 1.533 177.110 175.510 0.111 0.000 1.030 38 N CA 1.898 55.020 53.050 0.121 0.000 0.856 38 N CB -0.758 37.783 38.487 0.090 0.000 1.023 38 N HN 0.623 nan 8.380 nan 0.000 0.424 39 Y N 1.056 121.364 120.300 0.012 0.000 2.128 39 Y HA -0.241 4.310 4.550 0.001 0.000 0.284 39 Y C 2.772 178.665 175.900 -0.013 0.000 1.154 39 Y CA 0.998 59.074 58.100 -0.041 0.000 1.149 39 Y CB -0.716 37.651 38.460 -0.156 0.000 0.976 39 Y HN 0.109 nan 8.280 nan 0.000 0.505 40 C N -1.215 118.176 119.300 0.151 0.000 2.398 40 C HA -0.201 4.260 4.460 0.001 0.000 0.276 40 C C 2.798 177.867 174.990 0.133 0.000 1.222 40 C CA 1.269 60.344 59.018 0.096 0.000 1.746 40 C CB -1.223 26.564 27.740 0.078 0.000 2.039 40 C HN 0.379 nan 8.230 nan 0.000 0.470 41 V N 1.078 121.062 119.914 0.116 0.000 2.323 41 V HA -0.155 3.966 4.120 0.001 0.000 0.244 41 V C 2.698 178.835 176.094 0.071 0.000 1.041 41 V CA 2.023 64.380 62.300 0.094 0.000 1.025 41 V CB -1.357 30.535 31.823 0.115 0.000 0.656 41 V HN 0.596 nan 8.190 nan 0.000 0.451 42 A N -0.254 122.596 122.820 0.050 0.000 1.903 42 A HA -0.311 4.010 4.320 0.001 0.000 0.219 42 A C 2.129 179.735 177.584 0.038 0.000 1.191 42 A CA 2.448 54.487 52.037 0.003 0.000 0.638 42 A CB -0.843 18.113 19.000 -0.074 0.000 0.823 42 A HN 0.498 nan 8.150 nan 0.000 0.451 43 F N -0.220 119.686 119.950 -0.074 0.000 2.051 43 F HA -0.150 4.377 4.527 0.001 0.000 0.296 43 F C 2.074 177.834 175.800 -0.066 0.000 1.122 43 F CA 1.907 59.861 58.000 -0.076 0.000 1.201 43 F CB -0.295 38.667 39.000 -0.063 0.000 0.978 43 F HN 0.241 nan 8.300 nan 0.000 0.472 44 I N 0.495 121.171 120.570 0.176 0.000 2.315 44 I HA -0.348 3.823 4.170 0.001 0.000 0.251 44 I C 2.098 178.200 176.117 -0.026 0.000 1.125 44 I CA 1.413 62.752 61.300 0.066 0.000 1.392 44 I CB -0.320 37.725 38.000 0.074 0.000 1.065 44 I HN 0.118 nan 8.210 nan 0.000 0.424 45 K N 0.147 120.528 120.400 -0.032 0.000 2.209 45 K HA -0.173 4.147 4.320 0.001 0.000 0.204 45 K C 1.621 178.167 176.600 -0.090 0.000 1.048 45 K CA 0.920 57.176 56.287 -0.051 0.000 0.940 45 K CB -0.193 32.284 32.500 -0.040 0.000 0.729 45 K HN 0.461 nan 8.250 nan 0.000 0.451 46 Q N -0.523 119.180 119.800 -0.162 0.000 2.403 46 Q HA 0.070 4.410 4.340 0.001 0.000 0.203 46 Q C 0.903 176.787 176.000 -0.193 0.000 0.932 46 Q CA 0.572 56.244 55.803 -0.218 0.000 0.945 46 Q CB 0.513 29.032 28.738 -0.364 0.000 1.045 46 Q HN 0.520 nan 8.270 nan 0.000 0.511 47 G N 0.989 109.706 108.800 -0.139 0.000 2.130 47 G HA2 -0.236 3.725 3.960 0.001 0.000 0.216 47 G HA3 -0.236 3.725 3.960 0.001 0.000 0.216 47 G C -0.153 174.684 174.900 -0.106 0.000 0.999 47 G CA 0.038 45.078 45.100 -0.099 0.000 0.686 47 G HN 0.407 nan 8.290 nan 0.000 0.515 48 N N 0.001 118.614 118.700 -0.145 0.000 2.471 48 N HA 0.563 5.304 4.740 0.001 0.000 0.288 48 N C 0.191 175.748 175.510 0.079 0.000 1.220 48 N CA -0.851 52.156 53.050 -0.071 0.000 0.893 48 N CB 1.026 39.353 38.487 -0.265 0.000 1.256 48 N HN 0.337 nan 8.380 nan 0.000 0.534 49 E N -0.017 120.262 120.200 0.132 0.000 2.376 49 E HA 0.482 4.832 4.350 0.001 0.000 0.254 49 E C -0.578 176.127 176.600 0.175 0.000 1.213 49 E CA -0.424 56.048 56.400 0.120 0.000 0.945 49 E CB 0.712 30.453 29.700 0.069 0.000 1.057 49 E HN 0.667 nan 8.360 nan 0.000 0.479 50 C N -1.999 117.351 119.300 0.083 0.000 3.289 50 C HA 0.797 5.257 4.460 0.001 0.000 0.354 50 C C -0.245 174.761 174.990 0.027 0.000 1.201 50 C CA -0.642 58.376 59.018 -0.001 0.000 1.199 50 C CB 0.719 28.464 27.740 0.009 0.000 1.511 50 C HN 0.860 nan 8.230 nan 0.000 0.506 51 G N 0.392 109.196 108.800 0.007 0.000 2.672 51 G HA2 0.784 4.745 3.960 0.001 0.000 0.292 51 G HA3 0.784 4.745 3.960 0.001 0.000 0.292 51 G C -2.028 172.919 174.900 0.079 0.000 1.375 51 G CA -0.686 44.481 45.100 0.112 0.000 0.890 51 G HN 1.342 nan 8.290 nan 0.000 0.476 52 I N 0.343 120.984 120.570 0.119 0.000 2.465 52 I HA 0.553 4.724 4.170 0.001 0.000 0.291 52 I C -0.903 175.287 176.117 0.122 0.000 1.014 52 I CA -1.300 60.053 61.300 0.087 0.000 1.093 52 I CB 1.729 39.766 38.000 0.063 0.000 1.267 52 I HN 0.307 nan 8.210 nan 0.000 0.431 53 I N 7.895 128.526 120.570 0.102 0.000 2.297 53 I HA 0.609 4.780 4.170 0.001 0.000 0.291 53 I C -0.002 176.133 176.117 0.031 0.000 1.033 53 I CA 0.129 61.483 61.300 0.090 0.000 1.253 53 I CB 1.054 39.116 38.000 0.103 0.000 1.396 53 I HN 0.643 nan 8.210 nan 0.000 0.476 54 A N 6.557 129.390 122.820 0.022 0.000 2.609 54 A HA 0.763 5.083 4.320 0.001 0.000 0.291 54 A C -1.283 176.296 177.584 -0.009 0.000 1.096 54 A CA -0.780 51.257 52.037 -0.000 0.000 0.684 54 A CB 2.030 21.033 19.000 0.005 0.000 1.282 54 A HN 0.549 nan 8.150 nan 0.000 0.412 55 K N 0.536 120.926 120.400 -0.016 0.000 2.443 55 K HA 0.655 4.976 4.320 0.001 0.000 0.252 55 K C -1.025 175.565 176.600 -0.017 0.000 0.933 55 K CA -0.507 55.767 56.287 -0.021 0.000 0.792 55 K CB 1.995 34.483 32.500 -0.019 0.000 1.185 55 K HN 1.076 nan 8.250 nan 0.000 0.425 56 V N -0.208 119.690 119.914 -0.026 0.000 3.155 56 V HA 0.815 4.935 4.120 0.001 0.000 0.313 56 V C 0.170 176.258 176.094 -0.010 0.000 1.162 56 V CA -0.860 61.432 62.300 -0.012 0.000 1.048 56 V CB 1.426 33.233 31.823 -0.027 0.000 1.092 56 V HN 0.761 nan 8.190 nan 0.000 0.447 57 G N -0.419 108.397 108.800 0.027 0.000 2.507 57 G HA2 0.355 4.315 3.960 0.001 0.000 0.271 57 G HA3 0.355 4.315 3.960 0.001 0.000 0.271 57 G C -0.371 174.551 174.900 0.036 0.000 1.189 57 G CA -0.168 44.957 45.100 0.042 0.000 0.859 57 G HN 0.896 nan 8.290 nan 0.000 0.542 58 D N 0.569 121.008 120.400 0.065 0.000 2.662 58 D HA 0.186 4.827 4.640 0.001 0.000 0.228 58 D C -0.218 176.194 176.300 0.186 0.000 1.093 58 D CA -0.181 53.907 54.000 0.146 0.000 1.075 58 D CB -0.400 40.471 40.800 0.119 0.000 1.122 58 D HN 0.441 nan 8.370 nan 0.000 0.475 59 D N -1.551 118.980 120.400 0.218 0.000 2.610 59 D HA 0.190 4.831 4.640 0.001 0.000 0.271 59 D C 1.052 177.479 176.300 0.211 0.000 1.174 59 D CA -0.627 53.464 54.000 0.152 0.000 0.949 59 D CB 0.701 41.529 40.800 0.047 0.000 1.430 59 D HN -0.304 nan 8.370 nan 0.000 0.467 60 E N -0.180 120.036 120.200 0.026 0.000 2.108 60 E HA -0.169 4.182 4.350 0.001 0.000 0.203 60 E C 1.689 178.398 176.600 0.181 0.000 1.022 60 E CA 1.419 57.832 56.400 0.022 0.000 0.823 60 E CB -0.376 29.214 29.700 -0.184 0.000 0.744 60 E HN 0.486 nan 8.360 nan 0.000 0.456 61 F N 0.250 120.268 119.950 0.113 0.000 2.134 61 F HA -0.036 4.491 4.527 0.001 0.000 0.299 61 F C 2.510 178.346 175.800 0.061 0.000 1.097 61 F CA 1.077 59.124 58.000 0.077 0.000 1.264 61 F CB -1.361 37.687 39.000 0.080 0.000 1.001 61 F HN 0.084 nan 8.300 nan 0.000 0.479 62 G N -1.386 107.558 108.800 0.241 0.000 2.433 62 G HA2 -0.283 3.678 3.960 0.001 0.000 0.216 62 G HA3 -0.283 3.678 3.960 0.001 0.000 0.216 62 G C 1.557 176.462 174.900 0.009 0.000 1.186 62 G CA 0.602 45.746 45.100 0.073 0.000 0.779 62 G HN 0.304 nan 8.290 nan 0.000 0.543 63 Y N 0.784 121.141 120.300 0.095 0.000 2.256 63 Y HA -0.145 4.405 4.550 0.001 0.000 0.288 63 Y C 2.647 178.612 175.900 0.107 0.000 1.155 63 Y CA 1.438 59.587 58.100 0.081 0.000 1.203 63 Y CB -0.437 38.055 38.460 0.054 0.000 0.980 63 Y HN 0.307 nan 8.280 nan 0.000 0.530 64 N N -0.251 118.605 118.700 0.260 0.000 2.043 64 N HA -0.270 4.471 4.740 0.001 0.000 0.193 64 N C 2.085 177.705 175.510 0.183 0.000 1.037 64 N CA 1.167 54.344 53.050 0.211 0.000 0.851 64 N CB -0.245 38.369 38.487 0.211 0.000 1.027 64 N HN 0.329 nan 8.380 nan 0.000 0.422 65 A N 1.231 124.130 122.820 0.132 0.000 1.892 65 A HA -0.169 4.152 4.320 0.001 0.000 0.218 65 A C 2.159 179.834 177.584 0.152 0.000 1.188 65 A CA 1.434 53.543 52.037 0.119 0.000 0.631 65 A CB -0.880 18.158 19.000 0.063 0.000 0.822 65 A HN 0.418 nan 8.150 nan 0.000 0.447 66 I N -0.600 120.019 120.570 0.082 0.000 2.163 66 I HA -0.283 3.888 4.170 0.001 0.000 0.243 66 I C 2.553 178.736 176.117 0.110 0.000 1.085 66 I CA 1.834 63.170 61.300 0.060 0.000 1.347 66 I CB -0.635 37.349 38.000 -0.026 0.000 1.044 66 I HN 0.439 nan 8.210 nan 0.000 0.408 67 E N 0.193 120.487 120.200 0.156 0.000 2.047 67 E HA -0.247 4.104 4.350 0.001 0.000 0.191 67 E C 2.001 178.686 176.600 0.142 0.000 0.987 67 E CA 1.381 57.869 56.400 0.147 0.000 0.799 67 E CB -0.306 29.500 29.700 0.176 0.000 0.752 67 E HN 0.621 nan 8.360 nan 0.000 0.449 68 W N 1.653 122.977 121.300 0.040 0.000 2.355 68 W HA -0.176 4.484 4.660 0.001 0.000 0.309 68 W C 1.639 178.175 176.519 0.029 0.000 1.206 68 W CA 1.178 58.542 57.345 0.032 0.000 1.284 68 W CB -0.207 29.269 29.460 0.027 0.000 1.145 68 W HN 0.063 nan 8.180 nan 0.000 0.502 69 L N 0.325 121.629 121.223 0.135 0.000 2.109 69 L HA -0.133 4.208 4.340 0.001 0.000 0.207 69 L C 2.895 179.728 176.870 -0.061 0.000 1.086 69 L CA 0.944 55.801 54.840 0.030 0.000 0.760 69 L CB -0.871 41.269 42.059 0.136 0.000 0.910 69 L HN -0.154 nan 8.230 nan 0.000 0.437 70 R N 0.108 120.591 120.500 -0.028 0.000 2.096 70 R HA -0.176 4.164 4.340 0.001 0.000 0.240 70 R C 2.320 178.559 176.300 -0.102 0.000 1.139 70 R CA 1.633 57.709 56.100 -0.039 0.000 0.952 70 R CB -0.828 29.467 30.300 -0.007 0.000 0.854 70 R HN 0.466 nan 8.270 nan 0.000 0.436 71 G N 0.613 109.308 108.800 -0.175 0.000 2.446 71 G HA2 -0.279 3.682 3.960 0.001 0.000 0.217 71 G HA3 -0.279 3.682 3.960 0.001 0.000 0.217 71 G C 1.234 175.976 174.900 -0.265 0.000 1.168 71 G CA 0.403 45.364 45.100 -0.233 0.000 0.771 71 G HN 0.262 nan 8.290 nan 0.000 0.551 72 Q N 0.039 119.617 119.800 -0.371 0.000 2.368 72 Q HA 0.025 4.366 4.340 0.001 0.000 0.210 72 Q C 2.027 177.950 176.000 -0.128 0.000 0.982 72 Q CA 1.152 56.792 55.803 -0.272 0.000 0.884 72 Q CB -0.347 28.221 28.738 -0.283 0.000 0.933 72 Q HN 0.738 nan 8.270 nan 0.000 0.460 73 G N -0.770 107.973 108.800 -0.096 0.000 2.163 73 G HA2 -0.218 3.743 3.960 0.001 0.000 0.213 73 G HA3 -0.218 3.743 3.960 0.001 0.000 0.213 73 G C 0.040 174.936 174.900 -0.007 0.000 0.991 73 G CA 0.105 45.180 45.100 -0.042 0.000 0.653 73 G HN 0.184 nan 8.290 nan 0.000 0.518 74 V N 1.558 121.469 119.914 -0.005 0.000 2.555 74 V HA 0.388 4.509 4.120 0.001 0.000 0.286 74 V C 0.670 176.790 176.094 0.044 0.000 1.044 74 V CA -0.236 62.083 62.300 0.032 0.000 1.026 74 V CB 1.556 33.405 31.823 0.044 0.000 0.981 74 V HN 0.375 nan 8.190 nan 0.000 0.480 75 D N 4.245 124.688 120.400 0.073 0.000 2.358 75 D HA 0.137 4.778 4.640 0.001 0.000 0.258 75 D C 0.578 176.939 176.300 0.101 0.000 1.223 75 D CA 0.049 54.107 54.000 0.097 0.000 0.886 75 D CB 1.351 42.244 40.800 0.154 0.000 1.120 75 D HN 0.428 nan 8.370 nan 0.000 0.482 76 V N 1.280 121.227 119.914 0.055 0.000 3.346 76 V HA 0.116 4.237 4.120 0.001 0.000 0.309 76 V C 1.549 177.631 176.094 -0.020 0.000 1.457 76 V CA 0.474 62.793 62.300 0.031 0.000 1.069 76 V CB -0.377 31.457 31.823 0.019 0.000 0.944 76 V HN 0.461 nan 8.190 nan 0.000 0.449 77 S N 0.042 115.717 115.700 -0.043 0.000 2.440 77 S HA -0.177 4.293 4.470 0.001 0.000 0.238 77 S C 1.469 175.863 174.600 -0.343 0.000 1.010 77 S CA 1.671 59.766 58.200 -0.176 0.000 0.972 77 S CB -0.885 62.195 63.200 -0.200 0.000 0.774 77 S HN 0.800 nan 8.310 nan 0.000 0.501 78 H N 0.004 118.934 119.070 -0.234 0.000 2.505 78 H HA 0.428 4.985 4.556 0.001 0.000 0.289 78 H C 0.145 175.393 175.328 -0.133 0.000 1.052 78 H CA -0.185 55.691 56.048 -0.287 0.000 1.156 78 H CB 0.010 29.383 29.762 -0.649 0.000 1.507 78 H HN 0.440 nan 8.280 nan 0.000 0.548 79 M N 0.941 120.525 119.600 -0.026 0.000 2.227 79 M HA 0.184 4.665 4.480 0.001 0.000 0.316 79 M C 0.310 176.580 176.300 -0.050 0.000 1.144 79 M CA 0.446 55.732 55.300 -0.022 0.000 1.121 79 M CB 0.995 33.577 32.600 -0.031 0.000 1.440 79 M HN -0.095 nan 8.290 nan 0.000 0.473 80 K N 1.741 122.116 120.400 -0.042 0.000 2.328 80 K HA 0.676 4.997 4.320 0.001 0.000 0.246 80 K C -1.297 175.267 176.600 -0.060 0.000 0.955 80 K CA -0.683 55.575 56.287 -0.049 0.000 0.817 80 K CB 2.238 34.719 32.500 -0.032 0.000 1.208 80 K HN 0.568 nan 8.250 nan 0.000 0.432 81 I N 0.892 121.424 120.570 -0.063 0.000 2.441 81 I HA 0.177 4.347 4.170 0.001 0.000 0.295 81 I C -0.502 175.600 176.117 -0.025 0.000 0.994 81 I CA -0.643 60.617 61.300 -0.067 0.000 1.144 81 I CB 1.705 39.645 38.000 -0.099 0.000 1.314 81 I HN 0.431 nan 8.210 nan 0.000 0.445 82 D N 7.479 127.873 120.400 -0.011 0.000 2.408 82 D HA 0.352 4.993 4.640 0.001 0.000 0.243 82 D C -2.048 174.263 176.300 0.018 0.000 1.075 82 D CA -2.257 51.745 54.000 0.003 0.000 0.832 82 D CB 2.547 43.348 40.800 0.003 0.000 1.162 82 D HN 0.113 nan 8.370 nan 0.000 0.515 83 P HA -0.066 nan 4.420 nan 0.000 0.221 83 P C 1.124 178.438 177.300 0.023 0.000 1.150 83 P CA 0.786 63.902 63.100 0.026 0.000 0.800 83 P CB 0.209 31.922 31.700 0.022 0.000 0.787 84 S N -1.830 113.881 115.700 0.018 0.000 2.527 84 S HA 0.327 4.798 4.470 0.001 0.000 0.222 84 S C 0.900 175.514 174.600 0.022 0.000 0.985 84 S CA 0.195 58.405 58.200 0.017 0.000 0.921 84 S CB -0.448 62.759 63.200 0.012 0.000 0.772 84 S HN 0.127 nan 8.310 nan 0.000 0.529 85 A N 1.664 124.501 122.820 0.027 0.000 2.498 85 A HA 0.821 5.141 4.320 0.001 0.000 0.298 85 A C -3.186 174.429 177.584 0.052 0.000 1.075 85 A CA -1.988 50.071 52.037 0.036 0.000 0.714 85 A CB 1.221 20.238 19.000 0.029 0.000 1.299 85 A HN 0.236 nan 8.150 nan 0.000 0.407 86 P HA 0.371 nan 4.420 nan 0.000 0.290 86 P C -0.220 177.155 177.300 0.125 0.000 1.275 86 P CA -0.076 63.086 63.100 0.103 0.000 0.841 86 P CB 0.950 32.721 31.700 0.118 0.000 1.042 87 T N 1.992 116.641 114.554 0.160 0.000 2.905 87 T HA 0.211 4.561 4.350 0.001 0.000 0.299 87 T C 1.120 175.924 174.700 0.174 0.000 1.024 87 T CA 0.801 62.997 62.100 0.160 0.000 1.151 87 T CB -0.167 68.826 68.868 0.207 0.000 0.987 87 T HN 0.560 nan 8.240 nan 0.000 0.535 88 G N 2.365 111.240 108.800 0.126 0.000 2.491 88 G HA2 0.492 4.453 3.960 0.001 0.000 0.238 88 G HA3 0.492 4.453 3.960 0.001 0.000 0.238 88 G C -0.162 174.841 174.900 0.172 0.000 1.277 88 G CA -0.510 44.680 45.100 0.149 0.000 0.851 88 G HN 0.911 nan 8.290 nan 0.000 0.573 89 I N -1.017 119.702 120.570 0.249 0.000 3.095 89 I HA 0.942 5.112 4.170 0.001 0.000 0.310 89 I C -1.119 175.257 176.117 0.431 0.000 1.196 89 I CA -1.485 59.953 61.300 0.229 0.000 0.985 89 I CB 2.668 40.765 38.000 0.161 0.000 1.250 89 I HN 0.557 nan 8.210 nan 0.000 0.446 90 F N 0.899 120.831 119.950 -0.030 0.000 2.686 90 F HA 0.777 5.304 4.527 0.001 0.000 0.311 90 F C -2.245 173.428 175.800 -0.213 0.000 1.128 90 F CA -1.528 56.466 58.000 -0.009 0.000 0.946 90 F CB 0.925 39.874 39.000 -0.085 0.000 1.336 90 F HN 0.361 nan 8.300 nan 0.000 0.457 91 F N 2.114 122.078 119.950 0.023 0.000 2.458 91 F HA 0.701 5.229 4.527 0.001 0.000 0.330 91 F C -0.067 175.694 175.800 -0.066 0.000 1.082 91 F CA -0.924 57.024 58.000 -0.086 0.000 0.995 91 F CB 1.752 40.706 39.000 -0.077 0.000 1.170 91 F HN 0.336 nan 8.300 nan 0.000 0.478 92 I N 2.096 122.726 120.570 0.100 0.000 2.377 92 I HA 0.292 4.462 4.170 0.001 0.000 0.293 92 I C -0.510 175.714 176.117 0.179 0.000 0.987 92 I CA -0.592 60.772 61.300 0.108 0.000 1.185 92 I CB 1.666 39.679 38.000 0.022 0.000 1.341 92 I HN 0.537 nan 8.210 nan 0.000 0.455 93 Q N 6.680 126.569 119.800 0.148 0.000 2.293 93 Q HA 0.525 4.866 4.340 0.001 0.000 0.261 93 Q C -1.133 174.917 176.000 0.082 0.000 0.960 93 Q CA -0.791 55.091 55.803 0.132 0.000 0.882 93 Q CB 1.473 30.302 28.738 0.151 0.000 1.275 93 Q HN 0.566 nan 8.270 nan 0.000 0.445 94 R N 2.176 122.684 120.500 0.014 0.000 2.494 94 R HA 0.315 4.655 4.340 0.001 0.000 0.305 94 R C -0.650 175.630 176.300 -0.032 0.000 0.959 94 R CA -0.647 55.376 56.100 -0.129 0.000 0.864 94 R CB 1.054 31.098 30.300 -0.426 0.000 1.159 94 R HN 0.951 nan 8.270 nan 0.000 0.446 95 H N -0.427 118.715 119.070 0.120 0.000 2.958 95 H HA -0.284 4.272 4.556 0.001 0.000 0.274 95 H C -1.171 174.261 175.328 0.173 0.000 1.184 95 H CA 0.803 56.920 56.048 0.115 0.000 1.143 95 H CB -1.148 28.675 29.762 0.102 0.000 1.297 95 H HN 0.571 nan 8.280 nan 0.000 0.356 96 Y N 0.173 120.554 120.300 0.136 0.000 2.399 96 Y HA 0.262 4.812 4.550 0.001 0.000 0.327 96 Y C -2.405 173.541 175.900 0.077 0.000 1.111 96 Y CA -2.226 55.932 58.100 0.096 0.000 1.047 96 Y CB 1.581 40.089 38.460 0.081 0.000 1.259 96 Y HN -0.228 nan 8.280 nan 0.000 0.434 97 P HA 0.051 nan 4.420 nan 0.000 0.245 97 P C -0.720 176.377 177.300 -0.338 0.000 1.212 97 P CA 0.583 63.152 63.100 -0.885 0.000 0.774 97 P CB 0.495 31.815 31.700 -0.634 0.000 0.999 98 V N 1.789 121.630 119.914 -0.122 0.000 2.384 98 V HA 0.328 4.449 4.120 0.001 0.000 0.287 98 V C -2.367 173.747 176.094 0.033 0.000 1.020 98 V CA -2.604 59.674 62.300 -0.037 0.000 0.850 98 V CB 1.334 33.151 31.823 -0.010 0.000 0.987 98 V HN -0.128 nan 8.190 nan 0.000 0.436 99 P HA 0.121 nan 4.420 nan 0.000 0.267 99 P C 0.566 177.848 177.300 -0.030 0.000 1.195 99 P CA 0.153 63.254 63.100 0.001 0.000 0.773 99 P CB 0.449 32.133 31.700 -0.027 0.000 0.837 100 L N -2.322 118.791 121.223 -0.183 0.000 4.977 100 L HA -0.268 4.072 4.340 0.001 0.000 0.398 100 L C 0.693 177.619 176.870 0.093 0.000 0.818 100 L CA 1.873 56.643 54.840 -0.116 0.000 2.090 100 L CB -1.989 40.038 42.059 -0.053 0.000 1.320 100 L HN 0.465 nan 8.230 nan 0.000 0.615 101 K N -0.817 119.675 120.400 0.153 0.000 2.106 101 K HA 0.725 5.045 4.320 0.001 0.000 0.246 101 K C -0.209 176.510 176.600 0.198 0.000 0.987 101 K CA -0.094 56.285 56.287 0.152 0.000 0.904 101 K CB 1.517 34.076 32.500 0.097 0.000 1.071 101 K HN 0.029 nan 8.250 nan 0.000 0.453 102 S N 0.660 116.445 115.700 0.142 0.000 2.541 102 S HA 0.321 4.792 4.470 0.001 0.000 0.280 102 S C -1.550 173.117 174.600 0.111 0.000 1.112 102 S CA -0.756 57.517 58.200 0.123 0.000 0.925 102 S CB 1.610 64.874 63.200 0.107 0.000 1.067 102 S HN 0.543 nan 8.310 nan 0.000 0.479 103 E N 0.876 121.141 120.200 0.110 0.000 2.195 103 E HA 0.576 4.927 4.350 0.001 0.000 0.271 103 E C -1.131 175.529 176.600 0.100 0.000 0.923 103 E CA -0.440 56.021 56.400 0.103 0.000 0.790 103 E CB 1.618 31.380 29.700 0.103 0.000 1.155 103 E HN 0.434 nan 8.360 nan 0.000 0.402 104 S N 2.650 118.383 115.700 0.054 0.000 2.451 104 S HA 0.461 4.931 4.470 0.001 0.000 0.301 104 S C -0.685 173.805 174.600 -0.184 0.000 1.116 104 S CA -0.677 57.506 58.200 -0.029 0.000 1.093 104 S CB 0.507 63.584 63.200 -0.205 0.000 1.017 104 S HN 0.300 nan 8.310 nan 0.000 0.482 105 I N 3.793 124.329 120.570 -0.057 0.000 2.382 105 I HA 0.324 4.495 4.170 0.001 0.000 0.285 105 I C -0.811 175.400 176.117 0.157 0.000 1.007 105 I CA -0.919 60.412 61.300 0.052 0.000 1.142 105 I CB 0.213 38.332 38.000 0.199 0.000 1.289 105 I HN 0.583 nan 8.210 nan 0.000 0.453 106 Y N 5.612 126.043 120.300 0.218 0.000 2.299 106 Y HA 0.336 4.886 4.550 0.001 0.000 0.326 106 Y C -0.378 175.558 175.900 0.060 0.000 1.164 106 Y CA -0.132 58.086 58.100 0.196 0.000 1.234 106 Y CB 1.167 39.652 38.460 0.042 0.000 1.219 106 Y HN 0.350 nan 8.280 nan 0.000 0.497 107 Y N 2.778 123.292 120.300 0.356 0.000 2.662 107 Y HA 0.309 4.860 4.550 0.001 0.000 0.358 107 Y C 0.499 176.514 175.900 0.192 0.000 1.041 107 Y CA -0.637 57.605 58.100 0.237 0.000 1.184 107 Y CB 0.664 39.260 38.460 0.227 0.000 1.114 107 Y HN 0.613 nan 8.280 nan 0.000 0.650 108 R N -1.312 119.305 120.500 0.194 0.000 2.582 108 R HA 0.277 4.617 4.340 0.001 0.000 0.285 108 R C -0.167 176.148 176.300 0.026 0.000 0.940 108 R CA -0.638 55.528 56.100 0.109 0.000 1.072 108 R CB 0.222 30.561 30.300 0.064 0.000 1.527 108 R HN 0.008 nan 8.270 nan 0.000 0.538 109 K N 1.970 122.374 120.400 0.007 0.000 2.491 109 K HA 0.135 4.456 4.320 0.001 0.000 0.279 109 K C 0.757 177.361 176.600 0.006 0.000 1.026 109 K CA 1.766 58.043 56.287 -0.016 0.000 1.070 109 K CB 0.454 32.940 32.500 -0.023 0.000 0.887 109 K HN 0.484 nan 8.250 nan 0.000 0.481 110 G N 2.661 111.455 108.800 -0.010 0.000 2.198 110 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 110 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 110 G C 0.060 174.970 174.900 0.017 0.000 1.025 110 G CA 0.553 45.654 45.100 0.002 0.000 0.769 110 G HN 0.791 nan 8.290 nan 0.000 0.507 111 S N -0.963 114.748 115.700 0.018 0.000 2.603 111 S HA 0.725 5.195 4.470 0.001 0.000 0.268 111 S C 1.883 176.494 174.600 0.019 0.000 1.317 111 S CA 0.429 58.651 58.200 0.037 0.000 1.012 111 S CB 1.733 64.961 63.200 0.046 0.000 0.926 111 S HN 1.715 nan 8.310 nan 0.000 0.539 112 A N 2.517 125.355 122.820 0.030 0.000 1.903 112 A HA -0.003 4.317 4.320 0.001 0.000 0.219 112 A C 2.277 179.860 177.584 -0.002 0.000 1.191 112 A CA 2.170 54.216 52.037 0.015 0.000 0.638 112 A CB -2.000 17.013 19.000 0.022 0.000 0.823 112 A HN 1.284 nan 8.150 nan 0.000 0.451 113 G N -0.185 108.614 108.800 -0.000 0.000 2.469 113 G HA2 -0.277 3.684 3.960 0.001 0.000 0.219 113 G HA3 -0.277 3.684 3.960 0.001 0.000 0.219 113 G C 1.908 176.781 174.900 -0.045 0.000 1.150 113 G CA 1.942 47.029 45.100 -0.021 0.000 0.763 113 G HN 1.056 nan 8.290 nan 0.000 0.561 114 S N -0.089 115.583 115.700 -0.047 0.000 2.515 114 S HA 0.087 4.557 4.470 0.001 0.000 0.231 114 S C 1.755 176.323 174.600 -0.054 0.000 0.987 114 S CA 0.889 59.049 58.200 -0.067 0.000 0.936 114 S CB -0.024 63.135 63.200 -0.069 0.000 0.766 114 S HN 0.379 nan 8.310 nan 0.000 0.528 115 K N 1.039 121.417 120.400 -0.036 0.000 2.387 115 K HA 0.282 4.603 4.320 0.001 0.000 0.198 115 K C 0.317 176.900 176.600 -0.029 0.000 1.022 115 K CA -0.293 55.976 56.287 -0.029 0.000 1.128 115 K CB -0.039 32.451 32.500 -0.017 0.000 0.853 115 K HN 0.429 nan 8.250 nan 0.000 0.523 116 L N 3.036 124.237 121.223 -0.036 0.000 2.667 116 L HA -0.078 4.262 4.340 0.001 0.000 0.278 116 L C 0.091 176.940 176.870 -0.035 0.000 1.217 116 L CA 0.999 55.818 54.840 -0.035 0.000 0.935 116 L CB 0.100 42.130 42.059 -0.049 0.000 1.193 116 L HN 0.193 nan 8.230 nan 0.000 0.493 117 S N 3.963 119.649 115.700 -0.024 0.000 2.651 117 S HA 0.558 5.028 4.470 0.001 0.000 0.279 117 S C -2.247 172.347 174.600 -0.010 0.000 1.148 117 S CA -1.221 56.966 58.200 -0.021 0.000 0.837 117 S CB 1.989 65.178 63.200 -0.018 0.000 1.138 117 S HN 0.376 nan 8.310 nan 0.000 0.478 118 P HA -0.232 nan 4.420 nan 0.000 0.215 118 P C 1.611 178.920 177.300 0.015 0.000 1.163 118 P CA 1.980 65.084 63.100 0.007 0.000 0.894 118 P CB -0.120 31.586 31.700 0.010 0.000 0.791 119 E N -0.385 119.823 120.200 0.013 0.000 2.273 119 E HA -0.239 4.112 4.350 0.001 0.000 0.198 119 E C 0.992 177.606 176.600 0.023 0.000 1.002 119 E CA 1.456 57.867 56.400 0.017 0.000 0.828 119 E CB -1.118 28.588 29.700 0.011 0.000 0.747 119 E HN 0.326 nan 8.360 nan 0.000 0.491 120 D N 1.320 121.732 120.400 0.019 0.000 2.183 120 D HA -0.048 4.593 4.640 0.001 0.000 0.203 120 D C 1.008 177.339 176.300 0.051 0.000 0.969 120 D CA 0.688 54.705 54.000 0.027 0.000 0.842 120 D CB 0.004 40.812 40.800 0.013 0.000 0.957 120 D HN 0.156 nan 8.370 nan 0.000 0.484 121 V N 1.497 121.438 119.914 0.044 0.000 2.470 121 V HA 0.147 4.268 4.120 0.001 0.000 0.276 121 V C -0.662 175.474 176.094 0.070 0.000 1.040 121 V CA -0.359 61.977 62.300 0.060 0.000 1.008 121 V CB 0.903 32.743 31.823 0.028 0.000 0.990 121 V HN -0.092 nan 8.190 nan 0.000 0.477 122 D N 3.826 124.288 120.400 0.103 0.000 2.248 122 D HA 0.414 5.054 4.640 0.001 0.000 0.246 122 D C 0.653 177.004 176.300 0.086 0.000 1.027 122 D CA -0.508 53.553 54.000 0.100 0.000 0.853 122 D CB 2.302 43.183 40.800 0.135 0.000 1.243 122 D HN 0.614 nan 8.370 nan 0.000 0.462 123 E N 1.220 121.459 120.200 0.065 0.000 2.046 123 E HA -0.118 4.232 4.350 0.001 0.000 0.190 123 E C 1.460 178.084 176.600 0.038 0.000 0.982 123 E CA 1.083 57.509 56.400 0.043 0.000 0.800 123 E CB -0.046 29.678 29.700 0.040 0.000 0.756 123 E HN 0.718 nan 8.360 nan 0.000 0.449 124 E N -0.236 120.000 120.200 0.060 0.000 2.077 124 E HA -0.255 4.095 4.350 0.001 0.000 0.193 124 E C 1.977 178.617 176.600 0.066 0.000 0.989 124 E CA 1.082 57.518 56.400 0.060 0.000 0.800 124 E CB -0.332 29.413 29.700 0.075 0.000 0.746 124 E HN 0.464 nan 8.360 nan 0.000 0.452 125 Y N 0.382 120.629 120.300 -0.088 0.000 2.089 125 Y HA -0.224 4.326 4.550 0.001 0.000 0.282 125 Y C 2.156 177.958 175.900 -0.165 0.000 1.139 125 Y CA 1.629 59.602 58.100 -0.212 0.000 1.123 125 Y CB -0.073 38.093 38.460 -0.489 0.000 0.980 125 Y HN -0.041 nan 8.280 nan 0.000 0.493 126 V N 1.758 121.561 119.914 -0.185 0.000 2.720 126 V HA -0.281 3.839 4.120 0.001 0.000 0.256 126 V C 1.841 177.816 176.094 -0.199 0.000 1.082 126 V CA 2.274 64.417 62.300 -0.263 0.000 1.101 126 V CB -0.754 31.005 31.823 -0.108 0.000 0.693 126 V HN 0.503 nan 8.190 nan 0.000 0.479 127 K N 0.738 121.066 120.400 -0.120 0.000 2.404 127 K HA 0.063 4.384 4.320 0.001 0.000 0.194 127 K C 1.583 178.131 176.600 -0.087 0.000 1.023 127 K CA 0.832 57.068 56.287 -0.084 0.000 1.094 127 K CB -0.005 32.474 32.500 -0.034 0.000 0.841 127 K HN 0.473 nan 8.250 nan 0.000 0.523 128 S N -0.127 115.494 115.700 -0.130 0.000 2.593 128 S HA 0.244 4.715 4.470 0.001 0.000 0.217 128 S C 0.641 175.150 174.600 -0.152 0.000 0.966 128 S CA -0.413 57.721 58.200 -0.110 0.000 0.914 128 S CB 0.041 63.194 63.200 -0.079 0.000 0.776 128 S HN 0.381 nan 8.310 nan 0.000 0.523 129 A N 0.824 123.525 122.820 -0.197 0.000 2.325 129 A HA 0.578 4.898 4.320 0.001 0.000 0.333 129 A C 0.411 177.905 177.584 -0.149 0.000 1.155 129 A CA -0.681 51.234 52.037 -0.203 0.000 0.814 129 A CB 0.842 19.671 19.000 -0.284 0.000 1.206 129 A HN 0.281 nan 8.150 nan 0.000 0.482 130 D N 0.269 120.563 120.400 -0.176 0.000 2.347 130 D HA 0.113 4.753 4.640 0.001 0.000 0.213 130 D C -0.181 176.023 176.300 -0.159 0.000 0.985 130 D CA 0.964 54.881 54.000 -0.138 0.000 0.879 130 D CB 0.428 41.101 40.800 -0.212 0.000 0.919 130 D HN 0.275 nan 8.370 nan 0.000 0.526 131 L N 0.940 122.019 121.223 -0.240 0.000 2.513 131 L HA 0.276 4.617 4.340 0.001 0.000 0.261 131 L C -1.696 175.074 176.870 -0.166 0.000 0.945 131 L CA -0.577 54.164 54.840 -0.165 0.000 0.848 131 L CB 2.985 44.905 42.059 -0.231 0.000 1.334 131 L HN -0.351 nan 8.230 nan 0.000 0.407 132 V N 2.448 122.324 119.914 -0.063 0.000 2.444 132 V HA 0.461 4.581 4.120 0.001 0.000 0.294 132 V C -0.958 175.218 176.094 0.136 0.000 1.022 132 V CA -0.621 61.672 62.300 -0.011 0.000 0.850 132 V CB 1.700 33.530 31.823 0.010 0.000 0.992 132 V HN 0.772 nan 8.190 nan 0.000 0.426 133 H N 2.709 121.766 119.070 -0.022 0.000 2.747 133 H HA 0.887 5.443 4.556 0.001 0.000 0.371 133 H C -0.423 174.845 175.328 -0.101 0.000 1.161 133 H CA 0.324 56.344 56.048 -0.047 0.000 1.167 133 H CB 2.240 31.861 29.762 -0.236 0.000 1.732 133 H HN 0.781 nan 8.280 nan 0.000 0.544 134 S N 1.607 116.703 115.700 -1.008 0.000 2.654 134 S HA 0.562 5.033 4.470 0.001 0.000 0.267 134 S C -1.731 172.296 174.600 -0.955 0.000 1.151 134 S CA -0.154 57.580 58.200 -0.776 0.000 0.873 134 S CB 0.056 63.007 63.200 -0.414 0.000 1.181 134 S HN 1.216 nan 8.310 nan 0.000 0.489 135 S N -0.465 114.789 115.700 -0.744 0.000 2.625 135 S HA 0.645 5.116 4.470 0.001 0.000 0.271 135 S C 1.139 175.398 174.600 -0.568 0.000 1.161 135 S CA -0.094 57.537 58.200 -0.948 0.000 0.820 135 S CB 0.656 63.521 63.200 -0.558 0.000 1.137 135 S HN 1.575 nan 8.310 nan 0.000 0.470 136 G N 0.686 109.226 108.800 -0.434 0.000 2.475 136 G HA2 -0.133 3.828 3.960 0.001 0.000 0.220 136 G HA3 -0.133 3.828 3.960 0.001 0.000 0.220 136 G C 1.071 175.850 174.900 -0.202 0.000 1.125 136 G CA 1.160 46.282 45.100 0.036 0.000 0.755 136 G HN 0.718 nan 8.290 nan 0.000 0.565 137 I N 0.783 121.200 120.570 -0.255 0.000 2.208 137 I HA -0.173 3.998 4.170 0.001 0.000 0.245 137 I C 2.890 178.788 176.117 -0.364 0.000 1.097 137 I CA 1.568 62.670 61.300 -0.330 0.000 1.363 137 I CB -0.377 37.472 38.000 -0.253 0.000 1.051 137 I HN 0.078 nan 8.210 nan 0.000 0.413 138 T N 0.664 115.045 114.554 -0.288 0.000 2.951 138 T HA -0.048 4.302 4.350 0.001 0.000 0.268 138 T C 1.774 176.330 174.700 -0.240 0.000 1.073 138 T CA 0.823 62.777 62.100 -0.243 0.000 1.134 138 T CB -0.064 68.679 68.868 -0.209 0.000 0.884 138 T HN 0.067 nan 8.240 nan 0.000 0.479 139 L N 1.136 122.215 121.223 -0.240 0.000 2.072 139 L HA 0.227 4.568 4.340 0.001 0.000 0.205 139 L C 2.684 179.261 176.870 -0.488 0.000 1.079 139 L CA 1.236 55.961 54.840 -0.191 0.000 0.752 139 L CB -1.053 41.049 42.059 0.072 0.000 0.906 139 L HN 0.222 nan 8.230 nan 0.000 0.436 140 A N -0.167 122.035 122.820 -1.030 0.000 1.968 140 A HA -0.124 4.197 4.320 0.001 0.000 0.217 140 A C 2.171 179.390 177.584 -0.607 0.000 1.169 140 A CA 1.405 52.672 52.037 -1.283 0.000 0.638 140 A CB -0.828 16.966 19.000 -2.009 0.000 0.812 140 A HN 0.530 nan 8.150 nan 0.000 0.446 141 I N -2.409 117.888 120.570 -0.456 0.000 2.614 141 I HA 0.004 4.175 4.170 0.001 0.000 0.258 141 I C 0.612 176.609 176.117 -0.201 0.000 1.189 141 I CA 1.136 62.253 61.300 -0.306 0.000 1.462 141 I CB -0.335 37.506 38.000 -0.265 0.000 1.092 141 I HN 0.393 nan 8.210 nan 0.000 0.442 142 S N -1.222 114.373 115.700 -0.175 0.000 2.633 142 S HA 0.256 4.727 4.470 0.001 0.000 0.271 142 S C 0.348 174.896 174.600 -0.088 0.000 1.112 142 S CA -0.190 57.944 58.200 -0.109 0.000 0.828 142 S CB 1.098 64.246 63.200 -0.086 0.000 1.086 142 S HN 0.134 nan 8.310 nan 0.000 0.461 143 S N 1.283 116.946 115.700 -0.062 0.000 2.372 143 S HA -0.193 4.278 4.470 0.001 0.000 0.227 143 S C 2.275 176.835 174.600 -0.066 0.000 1.044 143 S CA 2.438 60.602 58.200 -0.060 0.000 1.050 143 S CB -1.195 61.976 63.200 -0.050 0.000 0.901 143 S HN 1.182 nan 8.310 nan 0.000 0.447 144 T N 0.948 115.467 114.554 -0.058 0.000 2.737 144 T HA 0.087 4.438 4.350 0.001 0.000 0.265 144 T C 1.981 176.648 174.700 -0.055 0.000 1.038 144 T CA 1.150 63.219 62.100 -0.051 0.000 1.144 144 T CB -0.701 68.143 68.868 -0.040 0.000 0.866 144 T HN 0.357 nan 8.240 nan 0.000 0.434 145 A N 2.140 124.919 122.820 -0.068 0.000 1.902 145 A HA -0.059 4.261 4.320 0.001 0.000 0.217 145 A C 2.424 179.965 177.584 -0.071 0.000 1.181 145 A CA 2.011 54.001 52.037 -0.079 0.000 0.623 145 A CB -0.861 18.077 19.000 -0.104 0.000 0.818 145 A HN 0.622 nan 8.150 nan 0.000 0.443 146 K N -0.264 120.097 120.400 -0.064 0.000 2.020 146 K HA -0.271 4.050 4.320 0.001 0.000 0.212 146 K C 1.958 178.578 176.600 0.034 0.000 1.050 146 K CA 2.089 58.372 56.287 -0.006 0.000 0.929 146 K CB -0.259 32.229 32.500 -0.020 0.000 0.714 146 K HN 0.520 nan 8.250 nan 0.000 0.443 147 E N -0.263 119.909 120.200 -0.047 0.000 2.097 147 E HA -0.219 4.131 4.350 0.001 0.000 0.196 147 E C 1.791 178.406 176.600 0.026 0.000 1.000 147 E CA 1.749 58.120 56.400 -0.050 0.000 0.804 147 E CB -0.163 29.499 29.700 -0.064 0.000 0.740 147 E HN 0.489 nan 8.360 nan 0.000 0.454 148 A N -0.047 122.767 122.820 -0.010 0.000 1.969 148 A HA -0.116 4.204 4.320 0.001 0.000 0.218 148 A C 2.395 179.941 177.584 -0.064 0.000 1.169 148 A CA 1.067 53.090 52.037 -0.024 0.000 0.635 148 A CB -0.454 18.523 19.000 -0.039 0.000 0.810 148 A HN 0.161 nan 8.150 nan 0.000 0.445 149 V N -1.322 118.529 119.914 -0.105 0.000 2.261 149 V HA -0.299 3.822 4.120 0.001 0.000 0.246 149 V C 2.331 178.226 176.094 -0.333 0.000 1.047 149 V CA 2.148 64.258 62.300 -0.316 0.000 1.015 149 V CB -1.029 30.580 31.823 -0.357 0.000 0.642 149 V HN 0.647 nan 8.190 nan 0.000 0.446 150 Y N 0.561 120.723 120.300 -0.230 0.000 2.151 150 Y HA -0.291 4.260 4.550 0.001 0.000 0.284 150 Y C 2.600 178.487 175.900 -0.022 0.000 1.166 150 Y CA 2.266 60.337 58.100 -0.047 0.000 1.163 150 Y CB -0.397 38.134 38.460 0.119 0.000 0.974 150 Y HN 0.171 nan 8.280 nan 0.000 0.511 151 K N 0.026 120.503 120.400 0.129 0.000 2.025 151 K HA -0.176 4.145 4.320 0.001 0.000 0.207 151 K C 2.343 178.958 176.600 0.025 0.000 1.049 151 K CA 1.094 57.432 56.287 0.086 0.000 0.933 151 K CB -0.350 32.188 32.500 0.064 0.000 0.714 151 K HN 0.251 nan 8.250 nan 0.000 0.438 152 A N 1.162 123.964 122.820 -0.030 0.000 1.903 152 A HA -0.203 4.118 4.320 0.001 0.000 0.219 152 A C 1.976 179.589 177.584 0.048 0.000 1.191 152 A CA 1.643 53.670 52.037 -0.018 0.000 0.638 152 A CB -0.833 18.129 19.000 -0.063 0.000 0.823 152 A HN 0.369 nan 8.150 nan 0.000 0.451 153 F N 0.879 120.613 119.950 -0.359 0.000 2.186 153 F HA -0.101 4.427 4.527 0.001 0.000 0.299 153 F C 2.563 178.063 175.800 -0.499 0.000 1.090 153 F CA 0.973 58.572 58.000 -0.668 0.000 1.307 153 F CB -0.796 37.312 39.000 -1.487 0.000 1.019 153 F HN 0.530 nan 8.300 nan 0.000 0.489 154 E N 0.317 120.504 120.200 -0.022 0.000 2.051 154 E HA -0.211 4.139 4.350 0.001 0.000 0.192 154 E C 2.348 179.003 176.600 0.092 0.000 0.991 154 E CA 1.613 58.120 56.400 0.178 0.000 0.799 154 E CB -0.937 28.919 29.700 0.260 0.000 0.748 154 E HN 0.343 nan 8.360 nan 0.000 0.449 155 I N 2.273 122.876 120.570 0.056 0.000 2.151 155 I HA -0.219 3.951 4.170 0.001 0.000 0.243 155 I C 1.658 177.779 176.117 0.008 0.000 1.080 155 I CA 0.989 62.308 61.300 0.031 0.000 1.339 155 I CB -0.495 37.517 38.000 0.019 0.000 1.039 155 I HN 0.036 nan 8.210 nan 0.000 0.409 156 A N 0.255 123.067 122.820 -0.014 0.000 2.386 156 A HA 0.237 4.558 4.320 0.001 0.000 0.248 156 A C 1.368 178.928 177.584 -0.039 0.000 1.082 156 A CA 0.385 52.396 52.037 -0.044 0.000 0.789 156 A CB 0.314 19.268 19.000 -0.077 0.000 1.025 156 A HN 0.385 nan 8.150 nan 0.000 0.490 157 S N 1.257 116.941 115.700 -0.027 0.000 2.452 157 S HA 0.060 4.531 4.470 0.001 0.000 0.225 157 S C 0.509 175.099 174.600 -0.016 0.000 1.057 157 S CA 0.087 58.283 58.200 -0.006 0.000 0.949 157 S CB -0.178 63.031 63.200 0.016 0.000 0.836 157 S HN 0.704 nan 8.310 nan 0.000 0.518 158 N N 2.434 121.127 118.700 -0.011 0.000 2.425 158 N HA 0.458 5.198 4.740 0.001 0.000 0.268 158 N C -1.011 174.464 175.510 -0.059 0.000 0.991 158 N CA -0.225 52.829 53.050 0.006 0.000 0.931 158 N CB 1.547 40.099 38.487 0.107 0.000 1.130 158 N HN 0.447 nan 8.380 nan 0.000 0.493 159 R N 0.153 120.566 120.500 -0.144 0.000 2.795 159 R HA 0.610 4.950 4.340 0.001 0.000 0.275 159 R C -0.824 175.424 176.300 -0.087 0.000 0.981 159 R CA -0.960 54.956 56.100 -0.307 0.000 0.917 159 R CB 1.845 31.522 30.300 -1.038 0.000 1.202 159 R HN 0.310 nan 8.270 nan 0.000 0.469 160 S N 1.349 117.085 115.700 0.060 0.000 2.538 160 S HA 0.657 5.127 4.470 0.001 0.000 0.288 160 S C -1.811 172.968 174.600 0.297 0.000 1.108 160 S CA -0.631 57.740 58.200 0.285 0.000 0.971 160 S CB 0.844 64.289 63.200 0.408 0.000 1.041 160 S HN 0.474 nan 8.310 nan 0.000 0.483 161 F N 3.732 123.726 119.950 0.074 0.000 2.536 161 F HA 0.414 4.942 4.527 0.001 0.000 0.322 161 F C -0.684 175.096 175.800 -0.034 0.000 1.144 161 F CA -0.885 57.095 58.000 -0.034 0.000 0.924 161 F CB 1.476 40.503 39.000 0.044 0.000 1.181 161 F HN 0.527 nan 8.300 nan 0.000 0.438 162 D N 3.627 123.675 120.400 -0.588 0.000 2.347 162 D HA 0.111 4.752 4.640 0.001 0.000 0.235 162 D C 1.312 177.257 176.300 -0.592 0.000 1.149 162 D CA 0.216 54.013 54.000 -0.338 0.000 0.850 162 D CB 1.727 42.427 40.800 -0.168 0.000 1.061 162 D HN 0.739 nan 8.370 nan 0.000 0.487 163 T N 1.606 116.025 114.554 -0.225 0.000 2.759 163 T HA -0.234 4.117 4.350 0.001 0.000 0.269 163 T C 1.177 175.844 174.700 -0.056 0.000 1.042 163 T CA 0.495 62.568 62.100 -0.045 0.000 1.140 163 T CB -0.221 68.734 68.868 0.145 0.000 0.864 163 T HN 0.513 nan 8.240 nan 0.000 0.455 164 N N 1.355 120.028 118.700 -0.045 0.000 2.702 164 N HA -0.130 4.610 4.740 0.001 0.000 0.255 164 N C -0.630 174.926 175.510 0.075 0.000 0.983 164 N CA 0.271 53.317 53.050 -0.007 0.000 0.768 164 N CB -1.835 36.594 38.487 -0.096 0.000 0.918 164 N HN 0.691 nan 8.380 nan 0.000 0.540 165 I N 0.976 121.635 120.570 0.147 0.000 2.683 165 I HA -0.059 4.111 4.170 0.001 0.000 0.286 165 I C 0.861 177.106 176.117 0.213 0.000 1.175 165 I CA 0.433 61.881 61.300 0.247 0.000 1.429 165 I CB 0.393 38.510 38.000 0.194 0.000 1.371 165 I HN -0.082 nan 8.210 nan 0.000 0.569 166 R N 6.448 127.115 120.500 0.279 0.000 2.422 166 R HA 0.245 4.585 4.340 0.001 0.000 0.307 166 R C 0.161 176.611 176.300 0.250 0.000 1.004 166 R CA -0.869 55.346 56.100 0.190 0.000 0.882 166 R CB 1.450 31.788 30.300 0.064 0.000 1.164 166 R HN 0.494 nan 8.270 nan 0.000 0.489 167 L N 2.178 123.525 121.223 0.206 0.000 2.376 167 L HA 0.034 4.375 4.340 0.001 0.000 0.219 167 L C 1.418 178.390 176.870 0.170 0.000 1.133 167 L CA 1.446 56.400 54.840 0.190 0.000 0.816 167 L CB -0.310 41.821 42.059 0.120 0.000 0.933 167 L HN 0.370 nan 8.230 nan 0.000 0.449 168 K N -1.313 119.185 120.400 0.163 0.000 2.555 168 K HA -0.062 4.259 4.320 0.001 0.000 0.193 168 K C 1.445 178.081 176.600 0.061 0.000 1.032 168 K CA 0.323 56.693 56.287 0.139 0.000 1.004 168 K CB 0.156 32.794 32.500 0.230 0.000 0.804 168 K HN 0.084 nan 8.250 nan 0.000 0.496 169 L N -0.827 120.427 121.223 0.053 0.000 2.467 169 L HA 0.182 4.523 4.340 0.001 0.000 0.213 169 L C -0.411 176.509 176.870 0.083 0.000 1.053 169 L CA 0.643 55.426 54.840 -0.095 0.000 0.847 169 L CB 0.259 42.117 42.059 -0.335 0.000 1.075 169 L HN 0.185 nan 8.230 nan 0.000 0.479 170 W N -2.017 119.257 121.300 -0.044 0.000 3.248 170 W HA 0.594 5.254 4.660 0.001 0.000 0.311 170 W C -0.115 176.399 176.519 -0.008 0.000 1.258 170 W CA -1.862 55.468 57.345 -0.026 0.000 1.191 170 W CB -0.443 29.003 29.460 -0.025 0.000 1.389 170 W HN -0.020 nan 8.180 nan 0.000 0.561 171 S N 0.791 116.553 115.700 0.105 0.000 2.580 171 S HA 0.411 4.881 4.470 0.001 0.000 0.266 171 S C 1.207 175.697 174.600 -0.184 0.000 1.354 171 S CA 0.461 58.648 58.200 -0.023 0.000 1.008 171 S CB 0.996 64.181 63.200 -0.024 0.000 0.898 171 S HN 1.311 nan 8.310 nan 0.000 0.555 172 A N 0.746 123.487 122.820 -0.132 0.000 1.902 172 A HA -0.070 4.251 4.320 0.001 0.000 0.217 172 A C 2.110 179.565 177.584 -0.215 0.000 1.181 172 A CA 1.786 53.721 52.037 -0.169 0.000 0.623 172 A CB -1.240 17.710 19.000 -0.083 0.000 0.818 172 A HN 0.947 nan 8.150 nan 0.000 0.443 173 E N -0.472 119.635 120.200 -0.155 0.000 2.204 173 E HA -0.150 4.201 4.350 0.001 0.000 0.194 173 E C 1.888 178.366 176.600 -0.203 0.000 0.989 173 E CA 1.249 57.565 56.400 -0.141 0.000 0.824 173 E CB -0.081 29.568 29.700 -0.084 0.000 0.756 173 E HN 0.727 nan 8.360 nan 0.000 0.477 174 E N -0.558 119.482 120.200 -0.266 0.000 2.047 174 E HA -0.153 4.198 4.350 0.001 0.000 0.191 174 E C 1.856 178.020 176.600 -0.728 0.000 0.987 174 E CA 1.162 57.357 56.400 -0.342 0.000 0.799 174 E CB -0.150 29.422 29.700 -0.214 0.000 0.752 174 E HN 0.316 nan 8.360 nan 0.000 0.449 175 A N 1.007 123.121 122.820 -1.176 0.000 1.877 175 A HA -0.240 4.081 4.320 0.001 0.000 0.216 175 A C 2.064 179.312 177.584 -0.559 0.000 1.186 175 A CA 1.861 53.038 52.037 -1.432 0.000 0.620 175 A CB -0.522 17.833 19.000 -1.076 0.000 0.822 175 A HN 0.172 nan 8.150 nan 0.000 0.443 176 K N -0.563 119.632 120.400 -0.342 0.000 2.001 176 K HA -0.213 4.107 4.320 0.001 0.000 0.214 176 K C 2.376 178.893 176.600 -0.137 0.000 1.050 176 K CA 1.816 58.004 56.287 -0.166 0.000 0.934 176 K CB -0.256 32.169 32.500 -0.125 0.000 0.718 176 K HN 0.387 nan 8.250 nan 0.000 0.443 177 R N 0.140 120.550 120.500 -0.150 0.000 2.112 177 R HA -0.174 4.167 4.340 0.001 0.000 0.242 177 R C 2.159 178.430 176.300 -0.049 0.000 1.137 177 R CA 1.986 58.033 56.100 -0.088 0.000 0.944 177 R CB -0.093 30.158 30.300 -0.082 0.000 0.857 177 R HN 0.297 nan 8.270 nan 0.000 0.435 178 E N 0.145 120.310 120.200 -0.059 0.000 2.076 178 E HA -0.107 4.243 4.350 0.001 0.000 0.190 178 E C 2.097 178.755 176.600 0.097 0.000 0.979 178 E CA 0.768 57.220 56.400 0.087 0.000 0.807 178 E CB -0.148 29.713 29.700 0.269 0.000 0.761 178 E HN 0.400 nan 8.360 nan 0.000 0.454 179 I N 0.654 121.251 120.570 0.045 0.000 2.226 179 I HA -0.263 3.908 4.170 0.001 0.000 0.245 179 I C 2.103 178.165 176.117 -0.092 0.000 1.100 179 I CA 0.631 61.943 61.300 0.020 0.000 1.374 179 I CB -0.052 38.016 38.000 0.112 0.000 1.057 179 I HN 0.089 nan 8.210 nan 0.000 0.413 180 L N 1.040 122.219 121.223 -0.073 0.000 2.093 180 L HA -0.193 4.147 4.340 0.001 0.000 0.208 180 L C 2.451 179.257 176.870 -0.106 0.000 1.085 180 L CA 1.852 56.622 54.840 -0.116 0.000 0.755 180 L CB -1.071 40.944 42.059 -0.073 0.000 0.904 180 L HN 0.331 nan 8.230 nan 0.000 0.435 181 K N -1.008 119.371 120.400 -0.035 0.000 2.217 181 K HA -0.127 4.193 4.320 0.001 0.000 0.202 181 K C 2.027 178.625 176.600 -0.003 0.000 1.051 181 K CA 0.927 57.217 56.287 0.005 0.000 0.952 181 K CB -0.347 32.187 32.500 0.057 0.000 0.736 181 K HN 0.221 nan 8.250 nan 0.000 0.453 182 L N 1.291 122.492 121.223 -0.037 0.000 2.072 182 L HA -0.031 4.309 4.340 0.001 0.000 0.205 182 L C 2.017 178.788 176.870 -0.165 0.000 1.079 182 L CA 1.405 56.153 54.840 -0.153 0.000 0.752 182 L CB -0.339 41.567 42.059 -0.254 0.000 0.906 182 L HN 0.363 nan 8.230 nan 0.000 0.436 183 L N -0.342 120.734 121.223 -0.246 0.000 2.376 183 L HA -0.121 4.220 4.340 0.001 0.000 0.219 183 L C 2.791 179.559 176.870 -0.170 0.000 1.133 183 L CA 1.008 55.675 54.840 -0.287 0.000 0.816 183 L CB -0.483 41.195 42.059 -0.635 0.000 0.933 183 L HN 0.382 nan 8.230 nan 0.000 0.449 184 S N 0.429 116.043 115.700 -0.144 0.000 2.368 184 S HA -0.106 4.365 4.470 0.001 0.000 0.225 184 S C 1.185 175.739 174.600 -0.077 0.000 1.030 184 S CA 0.441 58.625 58.200 -0.026 0.000 0.999 184 S CB -0.013 63.173 63.200 -0.023 0.000 0.844 184 S HN 0.353 nan 8.310 nan 0.000 0.459 185 K N 0.125 120.362 120.400 -0.271 0.000 2.399 185 K HA 0.348 4.668 4.320 0.001 0.000 0.247 185 K C -0.280 176.055 176.600 -0.442 0.000 1.036 185 K CA -0.752 55.239 56.287 -0.492 0.000 0.977 185 K CB -0.398 31.552 32.500 -0.916 0.000 1.272 185 K HN 0.383 nan 8.250 nan 0.000 0.501 186 F N -0.418 119.533 119.950 0.001 0.000 2.351 186 F HA -0.202 4.325 4.527 0.001 0.000 0.299 186 F C 0.451 176.248 175.800 -0.006 0.000 1.069 186 F CA 0.104 58.077 58.000 -0.045 0.000 1.077 186 F CB -2.037 36.886 39.000 -0.129 0.000 1.431 186 F HN 0.745 nan 8.300 nan 0.000 0.798 187 H N 3.556 122.687 119.070 0.102 0.000 3.073 187 H HA 0.374 4.931 4.556 0.001 0.000 0.340 187 H C -0.147 175.182 175.328 0.002 0.000 1.054 187 H CA 0.500 56.592 56.048 0.072 0.000 1.372 187 H CB 0.557 30.340 29.762 0.035 0.000 1.314 187 H HN 0.468 nan 8.280 nan 0.000 0.603 188 L N 5.060 126.053 121.223 -0.382 0.000 2.334 188 L HA 0.286 4.626 4.340 0.001 0.000 0.273 188 L C 1.505 178.166 176.870 -0.349 0.000 1.013 188 L CA -0.883 53.776 54.840 -0.301 0.000 0.816 188 L CB 1.721 43.672 42.059 -0.181 0.000 1.278 188 L HN 0.674 nan 8.230 nan 0.000 0.431 189 K N 1.817 122.096 120.400 -0.201 0.000 2.001 189 K HA 0.041 4.362 4.320 0.001 0.000 0.208 189 K C -0.303 175.982 176.600 -0.524 0.000 1.048 189 K CA 1.444 57.540 56.287 -0.319 0.000 0.932 189 K CB 0.187 32.550 32.500 -0.227 0.000 0.715 189 K HN 0.375 nan 8.250 nan 0.000 0.437 190 F N 0.445 120.383 119.950 -0.020 0.000 2.540 190 F HA 0.388 4.915 4.527 0.001 0.000 0.317 190 F C -0.491 175.335 175.800 0.042 0.000 1.104 190 F CA -0.961 57.064 58.000 0.042 0.000 0.913 190 F CB 1.680 40.746 39.000 0.109 0.000 1.170 190 F HN -0.172 nan 8.300 nan 0.000 0.450 191 L N 5.442 126.781 121.223 0.193 0.000 2.343 191 L HA 0.540 4.881 4.340 0.001 0.000 0.278 191 L C -1.295 175.639 176.870 0.107 0.000 0.996 191 L CA -0.568 54.329 54.840 0.094 0.000 0.831 191 L CB 1.091 43.099 42.059 -0.085 0.000 1.232 191 L HN 0.514 nan 8.230 nan 0.000 0.413 192 I N 4.146 124.790 120.570 0.123 0.000 2.330 192 I HA 0.338 4.508 4.170 0.001 0.000 0.286 192 I C 0.303 176.457 176.117 0.062 0.000 1.025 192 I CA 0.050 61.419 61.300 0.114 0.000 1.197 192 I CB 1.079 39.201 38.000 0.202 0.000 1.358 192 I HN 0.520 nan 8.210 nan 0.000 0.467 193 T N 4.625 119.213 114.554 0.056 0.000 2.669 193 T HA 0.656 5.007 4.350 0.001 0.000 0.283 193 T C -1.287 173.475 174.700 0.104 0.000 1.019 193 T CA -0.296 61.843 62.100 0.066 0.000 1.039 193 T CB 2.314 71.201 68.868 0.031 0.000 1.374 193 T HN 0.696 nan 8.240 nan 0.000 0.523 194 D N -1.282 119.191 120.400 0.122 0.000 2.781 194 D HA 0.412 5.053 4.640 0.001 0.000 0.295 194 D C 0.824 177.207 176.300 0.137 0.000 1.143 194 D CA -0.403 53.673 54.000 0.126 0.000 1.076 194 D CB 0.102 40.963 40.800 0.102 0.000 1.444 194 D HN 0.343 nan 8.370 nan 0.000 0.567 195 T N -0.991 113.632 114.554 0.115 0.000 2.788 195 T HA -0.090 4.260 4.350 0.001 0.000 0.268 195 T C 0.808 175.559 174.700 0.085 0.000 1.044 195 T CA 1.740 63.899 62.100 0.098 0.000 1.139 195 T CB -0.494 68.422 68.868 0.081 0.000 0.867 195 T HN 0.382 nan 8.240 nan 0.000 0.454 196 D N 0.605 121.056 120.400 0.084 0.000 2.103 196 D HA -0.054 4.586 4.640 0.001 0.000 0.199 196 D C 1.872 178.222 176.300 0.084 0.000 0.978 196 D CA 0.823 54.868 54.000 0.074 0.000 0.829 196 D CB -0.144 40.700 40.800 0.074 0.000 0.981 196 D HN 0.180 nan 8.370 nan 0.000 0.464 197 D N -0.813 119.652 120.400 0.108 0.000 2.219 197 D HA -0.034 4.606 4.640 0.001 0.000 0.205 197 D C 1.865 178.259 176.300 0.157 0.000 0.970 197 D CA 0.565 54.641 54.000 0.128 0.000 0.851 197 D CB -0.020 40.863 40.800 0.139 0.000 0.943 197 D HN 0.040 nan 8.370 nan 0.000 0.488 198 S N -0.008 115.789 115.700 0.162 0.000 2.395 198 S HA -0.053 4.417 4.470 0.001 0.000 0.225 198 S C 1.812 176.439 174.600 0.045 0.000 1.027 198 S CA 0.456 58.737 58.200 0.135 0.000 0.965 198 S CB 0.153 63.434 63.200 0.135 0.000 0.812 198 S HN 0.097 nan 8.310 nan 0.000 0.482 199 K N 1.615 122.039 120.400 0.040 0.000 2.044 199 K HA -0.012 4.309 4.320 0.001 0.000 0.210 199 K C 1.889 178.494 176.600 0.008 0.000 1.049 199 K CA 1.233 57.529 56.287 0.015 0.000 0.927 199 K CB -0.682 31.829 32.500 0.018 0.000 0.713 199 K HN 0.405 nan 8.250 nan 0.000 0.443 200 I N 0.218 120.802 120.570 0.022 0.000 2.163 200 I HA -0.268 3.903 4.170 0.001 0.000 0.240 200 I C 2.272 178.383 176.117 -0.009 0.000 1.081 200 I CA 1.167 62.468 61.300 0.002 0.000 1.353 200 I CB -0.238 37.765 38.000 0.004 0.000 1.054 200 I HN 0.020 nan 8.210 nan 0.000 0.407 201 I N 0.075 120.663 120.570 0.030 0.000 2.277 201 I HA -0.205 3.965 4.170 0.001 0.000 0.243 201 I C 2.162 178.270 176.117 -0.016 0.000 1.094 201 I CA 1.354 62.676 61.300 0.037 0.000 1.393 201 I CB -0.114 37.990 38.000 0.173 0.000 1.078 201 I HN 0.139 nan 8.210 nan 0.000 0.417 202 L N -0.284 120.906 121.223 -0.055 0.000 2.463 202 L HA 0.281 4.621 4.340 0.001 0.000 0.219 202 L C 1.606 178.425 176.870 -0.085 0.000 1.088 202 L CA 0.661 55.425 54.840 -0.127 0.000 0.849 202 L CB -0.095 41.805 42.059 -0.266 0.000 1.012 202 L HN 0.499 nan 8.230 nan 0.000 0.468 203 G N 0.913 109.680 108.800 -0.055 0.000 2.159 203 G HA2 -0.289 3.672 3.960 0.001 0.000 0.256 203 G HA3 -0.289 3.672 3.960 0.001 0.000 0.256 203 G C 0.030 174.905 174.900 -0.043 0.000 0.977 203 G CA 0.318 45.392 45.100 -0.042 0.000 0.652 203 G HN 0.346 nan 8.290 nan 0.000 0.531 204 E N 0.623 120.791 120.200 -0.054 0.000 2.182 204 E HA 0.634 4.985 4.350 0.001 0.000 0.258 204 E C 1.059 177.643 176.600 -0.027 0.000 0.879 204 E CA 0.039 56.407 56.400 -0.054 0.000 0.754 204 E CB 0.984 30.625 29.700 -0.097 0.000 1.162 204 E HN 0.350 nan 8.360 nan 0.000 0.419 205 S N 2.381 118.075 115.700 -0.009 0.000 2.558 205 S HA 0.019 4.490 4.470 0.001 0.000 0.217 205 S C 0.582 175.193 174.600 0.018 0.000 0.975 205 S CA -0.165 58.043 58.200 0.012 0.000 0.912 205 S CB 0.027 63.235 63.200 0.014 0.000 0.776 205 S HN 0.513 nan 8.310 nan 0.000 0.526 206 D N 3.031 123.433 120.400 0.004 0.000 2.295 206 D HA 0.186 4.826 4.640 0.001 0.000 0.248 206 D C -1.465 174.849 176.300 0.023 0.000 1.154 206 D CA -1.946 52.061 54.000 0.012 0.000 0.857 206 D CB 1.823 42.622 40.800 -0.002 0.000 1.117 206 D HN 0.047 nan 8.370 nan 0.000 0.468 207 P HA -0.169 nan 4.420 nan 0.000 0.216 207 P C 0.572 177.900 177.300 0.046 0.000 1.153 207 P CA 1.084 64.252 63.100 0.114 0.000 0.858 207 P CB 0.555 32.380 31.700 0.209 0.000 0.789 208 D N 0.229 120.678 120.400 0.082 0.000 2.077 208 D HA -0.109 4.531 4.640 0.001 0.000 0.196 208 D C 2.048 178.295 176.300 -0.088 0.000 0.986 208 D CA 1.237 55.258 54.000 0.036 0.000 0.829 208 D CB -0.640 40.230 40.800 0.117 0.000 0.983 208 D HN 0.187 nan 8.370 nan 0.000 0.453 209 K N 0.441 120.810 120.400 -0.051 0.000 2.113 209 K HA -0.113 4.208 4.320 0.001 0.000 0.208 209 K C 2.050 178.573 176.600 -0.128 0.000 1.047 209 K CA 1.340 57.582 56.287 -0.075 0.000 0.928 209 K CB -0.146 32.321 32.500 -0.056 0.000 0.716 209 K HN 0.072 nan 8.250 nan 0.000 0.446 210 A N 1.198 123.936 122.820 -0.137 0.000 1.929 210 A HA 0.015 4.336 4.320 0.001 0.000 0.216 210 A C 2.316 179.785 177.584 -0.192 0.000 1.176 210 A CA 1.415 53.327 52.037 -0.209 0.000 0.628 210 A CB -0.487 18.441 19.000 -0.120 0.000 0.816 210 A HN 0.311 nan 8.150 nan 0.000 0.444 211 A N -0.288 122.410 122.820 -0.203 0.000 2.070 211 A HA -0.118 4.202 4.320 0.001 0.000 0.220 211 A C 2.057 179.552 177.584 -0.149 0.000 1.159 211 A CA 1.879 53.763 52.037 -0.255 0.000 0.656 211 A CB -0.338 18.034 19.000 -1.046 0.000 0.800 211 A HN 0.547 nan 8.150 nan 0.000 0.453 212 K N -0.474 119.832 120.400 -0.157 0.000 2.137 212 K HA 0.123 4.443 4.320 0.001 0.000 0.202 212 K C 2.106 178.665 176.600 -0.069 0.000 1.052 212 K CA 0.884 57.119 56.287 -0.087 0.000 0.961 212 K CB -0.256 32.201 32.500 -0.072 0.000 0.741 212 K HN 0.321 nan 8.250 nan 0.000 0.452 213 A N 0.290 123.036 122.820 -0.124 0.000 1.972 213 A HA -0.098 4.223 4.320 0.001 0.000 0.219 213 A C 1.818 179.381 177.584 -0.035 0.000 1.169 213 A CA 1.120 53.069 52.037 -0.146 0.000 0.635 213 A CB -0.678 18.152 19.000 -0.283 0.000 0.810 213 A HN 0.399 nan 8.150 nan 0.000 0.446 214 F N 0.326 120.310 119.950 0.057 0.000 2.615 214 F HA -0.080 4.448 4.527 0.001 0.000 0.297 214 F C 2.737 178.603 175.800 0.109 0.000 1.124 214 F CA 0.550 58.644 58.000 0.157 0.000 1.451 214 F CB 0.179 39.229 39.000 0.083 0.000 1.103 214 F HN 0.393 nan 8.300 nan 0.000 0.569 215 S N -0.584 115.217 115.700 0.169 0.000 2.419 215 S HA -0.229 4.242 4.470 0.001 0.000 0.233 215 S C 1.292 175.898 174.600 0.009 0.000 1.016 215 S CA 1.629 59.876 58.200 0.077 0.000 0.974 215 S CB -0.469 62.753 63.200 0.037 0.000 0.786 215 S HN 0.280 nan 8.310 nan 0.000 0.492 216 D N -0.354 119.974 120.400 -0.119 0.000 2.363 216 D HA 0.150 4.790 4.640 0.001 0.000 0.226 216 D C 0.504 176.601 176.300 -0.338 0.000 1.020 216 D CA 0.574 54.425 54.000 -0.249 0.000 0.892 216 D CB -0.026 40.547 40.800 -0.378 0.000 0.900 216 D HN 0.676 nan 8.370 nan 0.000 0.531 217 Y N -1.008 119.332 120.300 0.067 0.000 2.430 217 Y HA 0.496 5.047 4.550 0.001 0.000 0.254 217 Y C 0.446 176.205 175.900 -0.236 0.000 1.088 217 Y CA -0.476 57.615 58.100 -0.014 0.000 1.267 217 Y CB 1.018 39.502 38.460 0.039 0.000 1.204 217 Y HN -0.122 nan 8.280 nan 0.000 0.515 218 A N 0.297 123.077 122.820 -0.066 0.000 2.429 218 A HA 0.299 4.620 4.320 0.001 0.000 0.289 218 A C 0.481 177.999 177.584 -0.111 0.000 1.043 218 A CA -0.560 51.362 52.037 -0.193 0.000 0.722 218 A CB 1.107 20.063 19.000 -0.075 0.000 1.243 218 A HN 0.183 nan 8.150 nan 0.000 0.415 219 E N 1.191 121.287 120.200 -0.173 0.000 2.055 219 E HA -0.216 4.134 4.350 0.001 0.000 0.209 219 E C -0.130 176.472 176.600 0.004 0.000 1.036 219 E CA 1.775 58.151 56.400 -0.040 0.000 0.849 219 E CB -0.007 29.631 29.700 -0.104 0.000 0.767 219 E HN 0.710 nan 8.360 nan 0.000 0.461 220 I N 0.793 121.316 120.570 -0.078 0.000 2.406 220 I HA 0.283 4.453 4.170 0.001 0.000 0.290 220 I C -0.393 175.811 176.117 0.145 0.000 0.999 220 I CA -0.349 60.992 61.300 0.070 0.000 1.124 220 I CB 1.725 39.719 38.000 -0.010 0.000 1.289 220 I HN -0.045 nan 8.210 nan 0.000 0.441 221 I N 6.422 127.135 120.570 0.237 0.000 2.441 221 I HA 0.445 4.615 4.170 0.001 0.000 0.295 221 I C -0.725 175.542 176.117 0.250 0.000 0.994 221 I CA -0.929 60.505 61.300 0.224 0.000 1.144 221 I CB 1.975 40.100 38.000 0.208 0.000 1.314 221 I HN 0.144 nan 8.210 nan 0.000 0.445 222 V N 6.539 126.540 119.914 0.144 0.000 2.409 222 V HA 0.401 4.521 4.120 0.001 0.000 0.291 222 V C 0.021 176.192 176.094 0.128 0.000 1.020 222 V CA -0.528 61.809 62.300 0.061 0.000 0.848 222 V CB 1.595 33.325 31.823 -0.154 0.000 0.990 222 V HN 0.596 nan 8.190 nan 0.000 0.430 223 M N 5.016 124.734 119.600 0.198 0.000 2.055 223 M HA 0.423 4.904 4.480 0.001 0.000 0.347 223 M C -0.209 176.176 176.300 0.142 0.000 1.123 223 M CA -0.310 55.117 55.300 0.213 0.000 1.035 223 M CB 0.977 33.793 32.600 0.359 0.000 1.484 223 M HN 0.553 nan 8.290 nan 0.000 0.428 224 K N 2.832 123.297 120.400 0.108 0.000 2.234 224 K HA 0.311 4.632 4.320 0.001 0.000 0.282 224 K C 0.227 176.884 176.600 0.094 0.000 1.039 224 K CA -0.500 55.836 56.287 0.082 0.000 0.928 224 K CB 1.414 33.953 32.500 0.065 0.000 1.039 224 K HN 0.385 nan 8.250 nan 0.000 0.470 225 L N 2.818 124.096 121.223 0.091 0.000 2.910 225 L HA 0.176 4.517 4.340 0.001 0.000 0.252 225 L C 1.041 177.960 176.870 0.081 0.000 1.195 225 L CA 0.681 55.581 54.840 0.100 0.000 1.003 225 L CB -0.412 41.732 42.059 0.142 0.000 1.328 225 L HN 1.085 nan 8.230 nan 0.000 0.540 226 G N 1.211 110.053 108.800 0.069 0.000 2.622 226 G HA2 -0.352 3.608 3.960 0.001 0.000 0.307 226 G HA3 -0.352 3.608 3.960 0.001 0.000 0.307 226 G C -1.117 173.820 174.900 0.062 0.000 1.226 226 G CA 0.347 45.484 45.100 0.062 0.000 0.997 226 G HN 0.258 nan 8.290 nan 0.000 0.551 227 P HA 0.043 nan 4.420 nan 0.000 0.226 227 P C 1.576 178.915 177.300 0.065 0.000 1.153 227 P CA 1.449 64.587 63.100 0.063 0.000 0.777 227 P CB -0.035 31.699 31.700 0.057 0.000 0.794 228 K N -0.540 119.907 120.400 0.078 0.000 2.025 228 K HA 0.046 4.367 4.320 0.001 0.000 0.207 228 K C 1.599 178.273 176.600 0.124 0.000 1.049 228 K CA 1.742 58.099 56.287 0.118 0.000 0.933 228 K CB -0.357 32.222 32.500 0.132 0.000 0.714 228 K HN 0.311 nan 8.250 nan 0.000 0.438 229 G N -0.607 108.245 108.800 0.086 0.000 2.374 229 G HA2 0.320 4.281 3.960 0.001 0.000 0.067 229 G HA3 0.320 4.281 3.960 0.001 0.000 0.067 229 G C -1.581 173.327 174.900 0.013 0.000 1.023 229 G CA -0.060 45.033 45.100 -0.012 0.000 1.131 229 G HN 0.499 nan 8.290 nan 0.000 0.436 230 A N -1.042 121.757 122.820 -0.036 0.000 2.597 230 A HA 0.751 5.072 4.320 0.001 0.000 0.292 230 A C -1.571 176.006 177.584 -0.013 0.000 1.057 230 A CA -0.352 51.692 52.037 0.011 0.000 0.674 230 A CB 0.794 19.781 19.000 -0.021 0.000 1.278 230 A HN 1.257 nan 8.150 nan 0.000 0.416 231 I N 0.975 121.571 120.570 0.043 0.000 2.465 231 I HA 0.549 4.720 4.170 0.001 0.000 0.291 231 I C -0.431 175.643 176.117 -0.071 0.000 1.014 231 I CA -1.128 60.140 61.300 -0.053 0.000 1.093 231 I CB 1.811 39.765 38.000 -0.077 0.000 1.267 231 I HN 0.435 nan 8.210 nan 0.000 0.431 232 V N 7.478 127.347 119.914 -0.075 0.000 2.472 232 V HA 0.430 4.551 4.120 0.001 0.000 0.290 232 V C -1.264 174.854 176.094 0.041 0.000 1.037 232 V CA -0.245 62.083 62.300 0.046 0.000 0.908 232 V CB 1.378 33.256 31.823 0.092 0.000 0.985 232 V HN 0.515 nan 8.190 nan 0.000 0.454 233 Y N 7.898 128.358 120.300 0.267 0.000 2.328 233 Y HA 0.675 5.226 4.550 0.001 0.000 0.333 233 Y C -0.408 175.685 175.900 0.322 0.000 0.958 233 Y CA -0.614 57.636 58.100 0.249 0.000 1.167 233 Y CB 1.474 40.030 38.460 0.160 0.000 1.151 233 Y HN 0.751 nan 8.280 nan 0.000 0.470 234 Y N -0.358 120.082 120.300 0.234 0.000 2.544 234 Y HA 0.432 4.983 4.550 0.001 0.000 0.342 234 Y C -0.302 175.682 175.900 0.140 0.000 1.062 234 Y CA -2.584 55.623 58.100 0.178 0.000 1.023 234 Y CB 1.232 39.805 38.460 0.189 0.000 1.308 234 Y HN 0.651 nan 8.280 nan 0.000 0.457 235 D N 2.423 122.900 120.400 0.128 0.000 2.702 235 D HA -0.216 4.424 4.640 0.001 0.000 0.233 235 D C 1.291 177.556 176.300 -0.058 0.000 1.164 235 D CA 1.974 55.992 54.000 0.030 0.000 0.638 235 D CB -1.184 39.647 40.800 0.052 0.000 1.041 235 D HN 1.729 nan 8.370 nan 0.000 0.422 236 G N -0.380 108.408 108.800 -0.020 0.000 2.168 236 G HA2 -0.361 3.600 3.960 0.001 0.000 0.263 236 G HA3 -0.361 3.600 3.960 0.001 0.000 0.263 236 G C 0.210 175.067 174.900 -0.071 0.000 0.977 236 G CA 0.959 46.048 45.100 -0.018 0.000 0.659 236 G HN 0.516 nan 8.290 nan 0.000 0.533 237 K N 0.078 120.349 120.400 -0.214 0.000 2.203 237 K HA 0.574 4.895 4.320 0.001 0.000 0.251 237 K C -0.156 176.338 176.600 -0.177 0.000 0.944 237 K CA -0.888 55.242 56.287 -0.262 0.000 0.829 237 K CB 2.163 34.364 32.500 -0.498 0.000 1.125 237 K HN 0.244 nan 8.250 nan 0.000 0.430 238 K N 2.414 122.769 120.400 -0.075 0.000 2.358 238 K HA 0.211 4.531 4.320 0.001 0.000 0.260 238 K C -1.757 174.857 176.600 0.022 0.000 0.956 238 K CA -0.630 55.575 56.287 -0.138 0.000 0.834 238 K CB 1.039 33.462 32.500 -0.129 0.000 1.102 238 K HN 0.618 nan 8.250 nan 0.000 0.431 239 Y N 4.616 124.876 120.300 -0.067 0.000 2.328 239 Y HA 0.278 4.829 4.550 0.001 0.000 0.337 239 Y C -1.750 174.169 175.900 0.032 0.000 0.966 239 Y CA -1.308 56.816 58.100 0.041 0.000 1.136 239 Y CB 0.907 39.457 38.460 0.149 0.000 1.170 239 Y HN 0.644 nan 8.280 nan 0.000 0.470 240 Y N 4.621 124.566 120.300 -0.591 0.000 2.323 240 Y HA 0.575 5.126 4.550 0.001 0.000 0.331 240 Y C -0.622 174.741 175.900 -0.895 0.000 1.092 240 Y CA -0.180 57.581 58.100 -0.565 0.000 1.150 240 Y CB 1.213 39.504 38.460 -0.282 0.000 1.200 240 Y HN 0.611 nan 8.280 nan 0.000 0.472 241 S N 4.578 119.467 115.700 -1.352 0.000 2.756 241 S HA 0.410 4.881 4.470 0.001 0.000 0.303 241 S C -1.040 172.966 174.600 -0.989 0.000 1.135 241 S CA -0.772 56.827 58.200 -1.001 0.000 1.066 241 S CB 0.172 63.096 63.200 -0.459 0.000 1.008 241 S HN 0.852 nan 8.310 nan 0.000 0.482 242 S N 3.321 118.503 115.700 -0.864 0.000 2.624 242 S HA 0.763 5.233 4.470 0.001 0.000 0.263 242 S C 0.818 175.210 174.600 -0.345 0.000 1.287 242 S CA -0.509 57.363 58.200 -0.546 0.000 0.990 242 S CB 0.854 63.900 63.200 -0.257 0.000 0.950 242 S HN 0.791 nan 8.310 nan 0.000 0.561 243 G N -0.861 107.818 108.800 -0.203 0.000 2.583 243 G HA2 0.600 4.561 3.960 0.001 0.000 0.280 243 G HA3 0.600 4.561 3.960 0.001 0.000 0.280 243 G C -1.560 173.176 174.900 -0.273 0.000 1.376 243 G CA -0.911 44.113 45.100 -0.127 0.000 1.043 243 G HN 0.661 nan 8.290 nan 0.000 0.538 244 Y N -1.240 119.090 120.300 0.051 0.000 2.462 244 Y HA 0.426 4.976 4.550 0.001 0.000 0.346 244 Y C 0.347 176.288 175.900 0.068 0.000 0.976 244 Y CA -0.879 57.272 58.100 0.085 0.000 1.044 244 Y CB 2.211 40.769 38.460 0.163 0.000 1.230 244 Y HN 0.394 nan 8.280 nan 0.000 0.455 245 Q N 1.744 121.660 119.800 0.194 0.000 2.315 245 Q HA 0.445 4.785 4.340 0.001 0.000 0.289 245 Q C -1.309 174.784 176.000 0.155 0.000 1.044 245 Q CA 0.315 56.198 55.803 0.133 0.000 0.920 245 Q CB 0.792 29.585 28.738 0.093 0.000 1.214 245 Q HN 0.605 nan 8.270 nan 0.000 0.392 246 V N 5.626 125.604 119.914 0.108 0.000 2.971 246 V HA 0.310 4.431 4.120 0.001 0.000 0.281 246 V C -2.506 173.623 176.094 0.059 0.000 1.470 246 V CA -1.560 60.794 62.300 0.091 0.000 0.966 246 V CB 2.206 34.100 31.823 0.119 0.000 1.156 246 V HN 0.807 nan 8.190 nan 0.000 0.441 247 P HA 0.165 nan 4.420 nan 0.000 0.263 247 P C -1.048 176.274 177.300 0.038 0.000 1.175 247 P CA 0.246 63.365 63.100 0.033 0.000 0.761 247 P CB 0.332 32.051 31.700 0.032 0.000 0.794 248 V N 2.935 122.863 119.914 0.023 0.000 2.435 248 V HA 0.231 4.352 4.120 0.001 0.000 0.290 248 V C 1.043 177.198 176.094 0.103 0.000 1.030 248 V CA -0.062 62.264 62.300 0.043 0.000 0.881 248 V CB 1.571 33.401 31.823 0.011 0.000 0.983 248 V HN 0.590 nan 8.190 nan 0.000 0.445 249 E N 2.751 123.045 120.200 0.157 0.000 2.354 249 E HA 0.144 4.495 4.350 0.001 0.000 0.203 249 E C -0.201 176.532 176.600 0.222 0.000 0.841 249 E CA 0.362 56.888 56.400 0.209 0.000 1.046 249 E CB 0.653 30.411 29.700 0.097 0.000 1.040 249 E HN 0.695 nan 8.360 nan 0.000 0.504 250 D N -0.599 119.888 120.400 0.144 0.000 2.333 250 D HA 0.110 4.750 4.640 0.001 0.000 0.225 250 D C 0.289 176.635 176.300 0.077 0.000 1.345 250 D CA -0.134 53.923 54.000 0.094 0.000 0.971 250 D CB 1.424 42.232 40.800 0.014 0.000 1.451 250 D HN -0.043 nan 8.370 nan 0.000 0.561 251 V N 1.737 121.712 119.914 0.103 0.000 2.720 251 V HA -0.088 4.033 4.120 0.001 0.000 0.256 251 V C 1.649 177.780 176.094 0.062 0.000 1.082 251 V CA 1.796 64.143 62.300 0.079 0.000 1.101 251 V CB -0.915 30.962 31.823 0.089 0.000 0.693 251 V HN 0.733 nan 8.190 nan 0.000 0.479 252 T N -0.126 114.469 114.554 0.068 0.000 2.930 252 T HA 0.422 4.773 4.350 0.001 0.000 0.306 252 T C 1.216 175.944 174.700 0.048 0.000 1.045 252 T CA 0.841 62.987 62.100 0.077 0.000 1.134 252 T CB 1.031 69.971 68.868 0.121 0.000 0.961 252 T HN 0.954 nan 8.240 nan 0.000 0.545 253 G N 2.738 111.568 108.800 0.051 0.000 2.254 253 G HA2 -0.224 3.737 3.960 0.001 0.000 0.225 253 G HA3 -0.224 3.737 3.960 0.001 0.000 0.225 253 G C 1.231 176.130 174.900 -0.002 0.000 1.003 253 G CA 0.581 45.694 45.100 0.021 0.000 0.622 253 G HN 1.388 nan 8.290 nan 0.000 0.507 254 A N 0.763 123.587 122.820 0.007 0.000 1.872 254 A HA 0.394 4.715 4.320 0.001 0.000 0.214 254 A C 2.891 180.462 177.584 -0.022 0.000 1.187 254 A CA 2.358 54.390 52.037 -0.008 0.000 0.614 254 A CB -1.207 17.799 19.000 0.010 0.000 0.826 254 A HN 1.700 nan 8.150 nan 0.000 0.442 255 G N 0.308 109.109 108.800 0.003 0.000 2.547 255 G HA2 -0.344 3.617 3.960 0.001 0.000 0.221 255 G HA3 -0.344 3.617 3.960 0.001 0.000 0.221 255 G C 1.142 176.000 174.900 -0.069 0.000 1.140 255 G CA 1.410 46.513 45.100 0.005 0.000 0.760 255 G HN 0.536 nan 8.290 nan 0.000 0.583 256 D N 0.973 121.315 120.400 -0.097 0.000 2.149 256 D HA 0.006 4.646 4.640 0.001 0.000 0.201 256 D C 2.876 178.921 176.300 -0.425 0.000 0.972 256 D CA 1.042 54.841 54.000 -0.336 0.000 0.835 256 D CB -0.474 40.250 40.800 -0.126 0.000 0.966 256 D HN 0.334 nan 8.370 nan 0.000 0.476 257 A N 1.390 124.086 122.820 -0.207 0.000 1.892 257 A HA -0.194 4.126 4.320 0.001 0.000 0.218 257 A C 2.276 179.758 177.584 -0.170 0.000 1.188 257 A CA 1.227 53.164 52.037 -0.166 0.000 0.631 257 A CB -0.927 18.015 19.000 -0.097 0.000 0.822 257 A HN 0.217 nan 8.150 nan 0.000 0.447 258 L N -0.392 120.751 121.223 -0.134 0.000 1.976 258 L HA -0.054 4.287 4.340 0.001 0.000 0.209 258 L C 2.595 179.420 176.870 -0.076 0.000 1.071 258 L CA 2.285 57.082 54.840 -0.070 0.000 0.746 258 L CB -0.948 41.088 42.059 -0.038 0.000 0.890 258 L HN 0.374 nan 8.230 nan 0.000 0.432 259 G N -1.097 107.584 108.800 -0.198 0.000 2.586 259 G HA2 -0.317 3.644 3.960 0.001 0.000 0.218 259 G HA3 -0.317 3.644 3.960 0.001 0.000 0.218 259 G C 1.496 176.262 174.900 -0.223 0.000 1.216 259 G CA 0.816 45.802 45.100 -0.190 0.000 0.786 259 G HN 0.604 nan 8.290 nan 0.000 0.583 260 G N -0.292 108.078 108.800 -0.717 0.000 2.440 260 G HA2 -0.163 3.798 3.960 0.001 0.000 0.218 260 G HA3 -0.163 3.798 3.960 0.001 0.000 0.218 260 G C 1.874 176.765 174.900 -0.015 0.000 1.154 260 G CA 1.855 46.806 45.100 -0.248 0.000 0.767 260 G HN 0.423 nan 8.290 nan 0.000 0.552 261 T N 0.493 114.994 114.554 -0.088 0.000 2.737 261 T HA -0.098 4.252 4.350 0.001 0.000 0.265 261 T C 1.927 176.586 174.700 -0.069 0.000 1.038 261 T CA 1.151 63.202 62.100 -0.082 0.000 1.144 261 T CB -0.276 68.556 68.868 -0.059 0.000 0.866 261 T HN 0.261 nan 8.240 nan 0.000 0.434 262 F N 1.563 121.452 119.950 -0.102 0.000 2.134 262 F HA 0.003 4.531 4.527 0.001 0.000 0.299 262 F C 1.892 177.640 175.800 -0.086 0.000 1.097 262 F CA 1.065 59.025 58.000 -0.067 0.000 1.264 262 F CB -0.417 38.571 39.000 -0.019 0.000 1.001 262 F HN 0.050 nan 8.300 nan 0.000 0.479 263 L N -0.914 120.298 121.223 -0.018 0.000 2.017 263 L HA -0.240 4.100 4.340 0.001 0.000 0.208 263 L C 2.765 179.610 176.870 -0.041 0.000 1.073 263 L CA 1.617 56.392 54.840 -0.107 0.000 0.745 263 L CB -1.125 40.993 42.059 0.098 0.000 0.894 263 L HN 0.157 nan 8.230 nan 0.000 0.432 264 S N -0.073 115.468 115.700 -0.264 0.000 2.359 264 S HA -0.144 4.327 4.470 0.001 0.000 0.224 264 S C 1.977 176.236 174.600 -0.569 0.000 1.035 264 S CA 1.247 58.890 58.200 -0.927 0.000 1.018 264 S CB -0.208 62.355 63.200 -1.063 0.000 0.876 264 S HN 0.252 nan 8.310 nan 0.000 0.448 265 L N -0.115 120.772 121.223 -0.560 0.000 2.046 265 L HA -0.107 4.234 4.340 0.001 0.000 0.208 265 L C 2.319 178.888 176.870 -0.500 0.000 1.077 265 L CA 1.719 56.106 54.840 -0.755 0.000 0.747 265 L CB -0.758 40.717 42.059 -0.975 0.000 0.896 265 L HN 0.422 nan 8.230 nan 0.000 0.432 266 Y N 0.323 120.274 120.300 -0.581 0.000 2.040 266 Y HA -0.371 4.180 4.550 0.001 0.000 0.275 266 Y C 2.428 178.096 175.900 -0.387 0.000 1.171 266 Y CA 1.831 59.633 58.100 -0.495 0.000 1.123 266 Y CB -0.777 37.338 38.460 -0.574 0.000 0.963 266 Y HN 0.048 nan 8.280 nan 0.000 0.493 267 Y N 0.328 120.690 120.300 0.104 0.000 2.497 267 Y HA -0.091 4.459 4.550 0.001 0.000 0.292 267 Y C 2.328 178.180 175.900 -0.081 0.000 1.137 267 Y CA 1.411 59.564 58.100 0.089 0.000 1.285 267 Y CB -0.233 38.298 38.460 0.119 0.000 0.991 267 Y HN 0.073 nan 8.280 nan 0.000 0.556 268 K N -0.442 119.901 120.400 -0.096 0.000 2.525 268 K HA 0.035 4.356 4.320 0.001 0.000 0.192 268 K C 1.331 177.928 176.600 -0.005 0.000 1.029 268 K CA 0.831 57.051 56.287 -0.112 0.000 1.029 268 K CB -0.223 32.099 32.500 -0.296 0.000 0.814 268 K HN 0.508 nan 8.250 nan 0.000 0.503 269 G N 0.739 109.496 108.800 -0.072 0.000 2.254 269 G HA2 -0.248 3.713 3.960 0.001 0.000 0.225 269 G HA3 -0.248 3.713 3.960 0.001 0.000 0.225 269 G C 0.278 175.152 174.900 -0.043 0.000 1.003 269 G CA -0.301 44.753 45.100 -0.077 0.000 0.622 269 G HN 0.296 nan 8.290 nan 0.000 0.507 270 F N 2.603 122.366 119.950 -0.312 0.000 2.579 270 F HA 0.149 4.677 4.527 0.001 0.000 0.397 270 F C 1.357 176.961 175.800 -0.327 0.000 1.027 270 F CA 0.118 57.925 58.000 -0.322 0.000 1.217 270 F CB 0.510 39.286 39.000 -0.374 0.000 0.986 270 F HN 0.112 nan 8.300 nan 0.000 0.551 271 E N 4.745 124.837 120.200 -0.180 0.000 2.568 271 E HA -0.154 4.197 4.350 0.001 0.000 0.262 271 E C 0.971 177.481 176.600 -0.151 0.000 0.961 271 E CA -0.090 56.202 56.400 -0.180 0.000 0.945 271 E CB 0.570 30.160 29.700 -0.183 0.000 0.924 271 E HN 0.643 nan 8.360 nan 0.000 0.467 272 M N 3.919 123.398 119.600 -0.202 0.000 2.073 272 M HA -0.222 4.259 4.480 0.001 0.000 0.258 272 M C 1.723 178.014 176.300 -0.014 0.000 1.070 272 M CA 1.854 57.041 55.300 -0.189 0.000 1.103 272 M CB -0.759 31.456 32.600 -0.642 0.000 1.321 272 M HN 0.569 nan 8.290 nan 0.000 0.405 273 E N -0.089 120.031 120.200 -0.132 0.000 2.070 273 E HA -0.252 4.098 4.350 0.001 0.000 0.197 273 E C 2.117 178.730 176.600 0.022 0.000 1.004 273 E CA 1.292 57.525 56.400 -0.278 0.000 0.805 273 E CB -0.327 28.909 29.700 -0.773 0.000 0.744 273 E HN 0.466 nan 8.360 nan 0.000 0.451 274 K N 0.621 121.013 120.400 -0.014 0.000 2.026 274 K HA -0.128 4.192 4.320 0.001 0.000 0.208 274 K C 2.237 178.928 176.600 0.151 0.000 1.048 274 K CA 1.067 57.391 56.287 0.061 0.000 0.929 274 K CB -0.137 32.282 32.500 -0.135 0.000 0.713 274 K HN 0.067 nan 8.250 nan 0.000 0.439 275 A N 1.224 124.116 122.820 0.120 0.000 1.948 275 A HA -0.188 4.133 4.320 0.001 0.000 0.220 275 A C 2.012 179.780 177.584 0.308 0.000 1.177 275 A CA 1.446 53.526 52.037 0.070 0.000 0.636 275 A CB -0.454 18.444 19.000 -0.170 0.000 0.815 275 A HN 0.380 nan 8.150 nan 0.000 0.449 276 L N -0.877 120.622 121.223 0.460 0.000 2.270 276 L HA 0.016 4.356 4.340 0.001 0.000 0.210 276 L C 1.553 178.629 176.870 0.344 0.000 1.104 276 L CA 1.688 56.816 54.840 0.480 0.000 0.804 276 L CB -0.324 41.983 42.059 0.412 0.000 0.937 276 L HN 0.234 nan 8.230 nan 0.000 0.450 277 D N -1.011 119.620 120.400 0.384 0.000 2.092 277 D HA -0.228 4.413 4.640 0.001 0.000 0.193 277 D C 2.015 178.519 176.300 0.339 0.000 0.994 277 D CA 1.651 55.865 54.000 0.357 0.000 0.828 277 D CB -0.193 40.855 40.800 0.414 0.000 0.963 277 D HN 0.305 nan 8.370 nan 0.000 0.450 278 Y N 1.144 121.520 120.300 0.127 0.000 2.163 278 Y HA -0.045 4.505 4.550 0.001 0.000 0.288 278 Y C 2.476 178.370 175.900 -0.011 0.000 1.136 278 Y CA 0.586 58.716 58.100 0.049 0.000 1.147 278 Y CB -1.095 37.405 38.460 0.066 0.000 0.987 278 Y HN -0.085 nan 8.280 nan 0.000 0.509 279 A N 0.347 123.296 122.820 0.215 0.000 1.958 279 A HA -0.236 4.084 4.320 0.001 0.000 0.221 279 A C 2.157 179.762 177.584 0.035 0.000 1.178 279 A CA 2.080 54.187 52.037 0.117 0.000 0.642 279 A CB -0.956 18.169 19.000 0.208 0.000 0.816 279 A HN 0.361 nan 8.150 nan 0.000 0.453 280 I N -0.134 120.468 120.570 0.054 0.000 2.286 280 I HA -0.179 3.992 4.170 0.001 0.000 0.248 280 I C 2.705 178.761 176.117 -0.102 0.000 1.115 280 I CA 1.741 63.054 61.300 0.023 0.000 1.392 280 I CB -1.451 36.609 38.000 0.100 0.000 1.065 280 I HN 0.375 nan 8.210 nan 0.000 0.418 281 V N 0.764 120.523 119.914 -0.258 0.000 2.548 281 V HA -0.047 4.074 4.120 0.001 0.000 0.249 281 V C 2.626 178.449 176.094 -0.451 0.000 1.055 281 V CA 1.494 63.389 62.300 -0.675 0.000 1.065 281 V CB -0.704 30.391 31.823 -1.213 0.000 0.681 281 V HN 0.274 nan 8.190 nan 0.000 0.462 282 A N 1.298 123.969 122.820 -0.249 0.000 1.883 282 A HA -0.219 4.101 4.320 0.001 0.000 0.217 282 A C 2.646 180.151 177.584 -0.131 0.000 1.186 282 A CA 2.908 54.850 52.037 -0.159 0.000 0.624 282 A CB -1.168 17.773 19.000 -0.098 0.000 0.822 282 A HN 1.062 nan 8.150 nan 0.000 0.444 283 S N -1.480 114.155 115.700 -0.108 0.000 2.461 283 S HA -0.101 4.369 4.470 0.001 0.000 0.228 283 S C 1.922 176.487 174.600 -0.058 0.000 1.005 283 S CA 1.759 59.919 58.200 -0.067 0.000 0.942 283 S CB -0.769 62.408 63.200 -0.038 0.000 0.776 283 S HN 0.710 nan 8.310 nan 0.000 0.514 284 T N 0.810 115.301 114.554 -0.105 0.000 2.978 284 T HA 0.212 4.563 4.350 0.001 0.000 0.262 284 T C 1.766 176.420 174.700 -0.076 0.000 1.063 284 T CA 0.632 62.686 62.100 -0.076 0.000 1.140 284 T CB -0.554 68.296 68.868 -0.029 0.000 0.886 284 T HN 0.397 nan 8.240 nan 0.000 0.470 285 L N 1.228 122.369 121.223 -0.135 0.000 2.046 285 L HA -0.001 4.340 4.340 0.001 0.000 0.208 285 L C 2.765 179.617 176.870 -0.031 0.000 1.077 285 L CA 1.793 56.597 54.840 -0.060 0.000 0.747 285 L CB -0.827 41.188 42.059 -0.073 0.000 0.896 285 L HN 0.368 nan 8.230 nan 0.000 0.432 286 N N -0.159 118.515 118.700 -0.044 0.000 2.037 286 N HA -0.235 4.506 4.740 0.001 0.000 0.196 286 N C 1.789 177.291 175.510 -0.013 0.000 1.034 286 N CA 1.586 54.617 53.050 -0.031 0.000 0.861 286 N CB -0.175 38.291 38.487 -0.036 0.000 1.039 286 N HN 0.012 nan 8.380 nan 0.000 0.427 287 V N 1.459 121.374 119.914 0.002 0.000 2.546 287 V HA -0.227 3.894 4.120 0.001 0.000 0.254 287 V C 1.753 177.868 176.094 0.035 0.000 1.076 287 V CA 1.843 64.159 62.300 0.026 0.000 1.087 287 V CB -0.649 31.195 31.823 0.036 0.000 0.674 287 V HN 0.559 nan 8.190 nan 0.000 0.470 288 M N -0.126 119.490 119.600 0.027 0.000 2.608 288 M HA 0.349 4.829 4.480 0.001 0.000 0.224 288 M C 0.123 176.438 176.300 0.024 0.000 1.204 288 M CA 0.611 55.931 55.300 0.035 0.000 0.984 288 M CB -0.444 32.178 32.600 0.038 0.000 1.691 288 M HN 0.365 nan 8.290 nan 0.000 0.469 289 I N -2.221 118.352 120.570 0.006 0.000 2.827 289 I HA 0.543 4.713 4.170 0.001 0.000 0.298 289 I C -1.000 175.084 176.117 -0.056 0.000 1.235 289 I CA -1.250 60.040 61.300 -0.017 0.000 1.021 289 I CB 1.921 39.904 38.000 -0.029 0.000 1.259 289 I HN 0.054 nan 8.210 nan 0.000 0.427 290 R N 3.257 123.718 120.500 -0.064 0.000 2.449 290 R HA 0.568 4.908 4.340 0.001 0.000 0.296 290 R C 0.043 176.090 176.300 -0.422 0.000 1.047 290 R CA 0.378 56.401 56.100 -0.128 0.000 1.018 290 R CB 0.592 30.887 30.300 -0.008 0.000 0.962 290 R HN 1.124 nan 8.270 nan 0.000 0.428 291 G N 3.034 111.480 108.800 -0.589 0.000 3.393 291 G HA2 -0.118 3.842 3.960 0.001 0.000 0.676 291 G HA3 -0.118 3.842 3.960 0.001 0.000 0.676 291 G C -0.480 174.203 174.900 -0.362 0.000 1.224 291 G CA -0.892 43.647 45.100 -0.936 0.000 1.109 291 G HN 0.614 nan 8.290 nan 0.000 0.519 292 D N 0.810 121.070 120.400 -0.235 0.000 2.219 292 D HA -0.024 4.617 4.640 0.001 0.000 0.205 292 D C 2.332 178.609 176.300 -0.038 0.000 0.970 292 D CA 1.849 55.797 54.000 -0.086 0.000 0.851 292 D CB 0.336 41.124 40.800 -0.019 0.000 0.943 292 D HN 0.676 nan 8.370 nan 0.000 0.488 293 Q N -0.485 119.303 119.800 -0.020 0.000 2.431 293 Q HA 0.030 4.371 4.340 0.001 0.000 0.244 293 Q C 1.630 177.719 176.000 0.148 0.000 0.880 293 Q CA 0.050 55.920 55.803 0.112 0.000 0.954 293 Q CB 0.307 29.208 28.738 0.273 0.000 1.105 293 Q HN 0.300 nan 8.270 nan 0.000 0.558 294 E N 1.373 121.648 120.200 0.125 0.000 2.160 294 E HA -0.186 4.165 4.350 0.001 0.000 0.195 294 E C 0.955 177.607 176.600 0.087 0.000 0.991 294 E CA 1.030 57.532 56.400 0.170 0.000 0.810 294 E CB -0.324 29.476 29.700 0.167 0.000 0.742 294 E HN 0.181 nan 8.360 nan 0.000 0.466 295 N N 0.321 119.040 118.700 0.032 0.000 2.461 295 N HA 0.086 4.826 4.740 0.001 0.000 0.188 295 N C -0.065 175.447 175.510 0.004 0.000 1.134 295 N CA 0.003 53.061 53.050 0.013 0.000 0.878 295 N CB -0.050 38.432 38.487 -0.009 0.000 0.972 295 N HN 0.107 nan 8.380 nan 0.000 0.456 296 L N 2.695 123.928 121.223 0.016 0.000 2.562 296 L HA 0.117 4.458 4.340 0.001 0.000 0.271 296 L C -1.810 175.052 176.870 -0.012 0.000 1.167 296 L CA -1.143 53.696 54.840 -0.003 0.000 0.917 296 L CB 0.286 42.352 42.059 0.013 0.000 1.187 296 L HN 0.031 nan 8.230 nan 0.000 0.482 297 P HA 0.122 nan 4.420 nan 0.000 0.277 297 P C -0.304 176.978 177.300 -0.031 0.000 1.240 297 P CA -0.459 62.621 63.100 -0.033 0.000 0.798 297 P CB 1.151 32.814 31.700 -0.062 0.000 0.979 298 T N 0.787 115.330 114.554 -0.018 0.000 2.882 298 T HA 0.152 4.503 4.350 0.001 0.000 0.287 298 T C 1.544 176.249 174.700 0.008 0.000 1.014 298 T CA 0.074 62.166 62.100 -0.013 0.000 1.049 298 T CB 0.155 69.020 68.868 -0.005 0.000 1.001 298 T HN 0.369 nan 8.240 nan 0.000 0.525 299 T N 2.731 117.298 114.554 0.022 0.000 2.635 299 T HA -0.189 4.162 4.350 0.001 0.000 0.267 299 T C 2.009 176.782 174.700 0.121 0.000 1.040 299 T CA 1.653 63.818 62.100 0.108 0.000 1.156 299 T CB -0.226 68.706 68.868 0.107 0.000 0.863 299 T HN 0.697 nan 8.240 nan 0.000 0.430 300 K N 1.207 121.653 120.400 0.076 0.000 2.103 300 K HA -0.219 4.102 4.320 0.001 0.000 0.207 300 K C 1.575 178.199 176.600 0.040 0.000 1.048 300 K CA 2.041 58.366 56.287 0.063 0.000 0.930 300 K CB -0.288 32.237 32.500 0.042 0.000 0.716 300 K HN 0.172 nan 8.250 nan 0.000 0.444 301 D N 1.074 121.489 120.400 0.023 0.000 2.144 301 D HA -0.097 4.544 4.640 0.001 0.000 0.200 301 D C 2.019 178.320 176.300 0.002 0.000 0.978 301 D CA 1.138 55.146 54.000 0.014 0.000 0.833 301 D CB -0.136 40.667 40.800 0.006 0.000 0.961 301 D HN 0.332 nan 8.370 nan 0.000 0.470 302 I N 1.007 121.551 120.570 -0.042 0.000 2.286 302 I HA -0.217 3.953 4.170 0.001 0.000 0.248 302 I C 2.089 178.087 176.117 -0.197 0.000 1.115 302 I CA 1.129 62.329 61.300 -0.166 0.000 1.392 302 I CB -0.159 37.696 38.000 -0.242 0.000 1.065 302 I HN 0.004 nan 8.210 nan 0.000 0.418 303 E N 0.083 120.218 120.200 -0.108 0.000 2.152 303 E HA -0.130 4.221 4.350 0.001 0.000 0.192 303 E C 2.103 178.699 176.600 -0.006 0.000 0.983 303 E CA 1.437 57.796 56.400 -0.069 0.000 0.818 303 E CB -0.101 29.637 29.700 0.063 0.000 0.758 303 E HN 0.437 nan 8.360 nan 0.000 0.467 304 T N 1.394 115.957 114.554 0.014 0.000 2.684 304 T HA -0.206 4.144 4.350 0.001 0.000 0.267 304 T C 1.501 176.214 174.700 0.021 0.000 1.036 304 T CA 1.220 63.329 62.100 0.015 0.000 1.148 304 T CB -0.480 68.397 68.868 0.015 0.000 0.863 304 T HN 0.204 nan 8.240 nan 0.000 0.436 305 F N 1.340 121.219 119.950 -0.118 0.000 2.091 305 F HA -0.156 4.371 4.527 0.001 0.000 0.299 305 F C 2.003 177.724 175.800 -0.131 0.000 1.103 305 F CA 1.368 59.281 58.000 -0.146 0.000 1.228 305 F CB -0.236 38.641 39.000 -0.204 0.000 0.984 305 F HN 0.066 nan 8.300 nan 0.000 0.477 306 L N -0.441 120.886 121.223 0.173 0.000 2.072 306 L HA -0.159 4.182 4.340 0.001 0.000 0.205 306 L C 2.684 179.579 176.870 0.040 0.000 1.079 306 L CA 1.138 56.049 54.840 0.118 0.000 0.752 306 L CB -0.645 41.413 42.059 -0.002 0.000 0.906 306 L HN 0.052 nan 8.230 nan 0.000 0.436 307 R N 0.354 120.861 120.500 0.011 0.000 2.080 307 R HA -0.179 4.162 4.340 0.001 0.000 0.236 307 R C 1.139 177.419 176.300 -0.034 0.000 1.137 307 R CA 1.426 57.524 56.100 -0.003 0.000 0.943 307 R CB -0.065 30.233 30.300 -0.003 0.000 0.846 307 R HN 0.290 nan 8.270 nan 0.000 0.431 308 E N -0.367 119.787 120.200 -0.077 0.000 2.304 308 E HA 0.071 4.421 4.350 0.001 0.000 0.212 308 E C 0.005 176.490 176.600 -0.192 0.000 1.185 308 E CA -0.127 56.202 56.400 -0.117 0.000 1.326 308 E CB 0.504 30.131 29.700 -0.122 0.000 1.283 308 E HN 0.161 nan 8.360 nan 0.000 0.440 309 M N 0.147 119.658 119.600 -0.149 0.000 2.625 309 M HA 0.153 4.634 4.480 0.001 0.000 0.396 309 M C 0.285 176.570 176.300 -0.024 0.000 1.174 309 M CA 0.029 55.256 55.300 -0.121 0.000 0.898 309 M CB -0.082 32.451 32.600 -0.112 0.000 1.450 309 M HN 0.062 nan 8.290 nan 0.000 0.522 310 K N 0.000 120.385 120.400 -0.024 0.000 2.780 310 K HA 0.000 4.321 4.320 0.001 0.000 0.191 310 K CA 0.000 56.287 56.287 0.000 0.000 0.838 310 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 310 K HN 0.000 nan 8.250 nan 0.000 0.543