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 1yvn_1_A DATA FIRST_RESID 4 DATA SEQUENCE EVAALVIDNG SGMCKAGFAG DDAPRAVFPS IVGRPRHQGI MVGMGQKDSY DATA SEQUENCE VGDEAQSKRG ILTLRYPIEH GIVTNWDDME KIWHHTFYNE LRVAPEEHPV DATA SEQUENCE LLTEAPMNPK SNREKMTQIM FETFNVPAFY VSIQAVLSLY SSGRTTGIVL DATA SEQUENCE DSGDGNTHVV PIYAGFSLPH AILRIDLAGR DLTDYLMKIL SERGYSFSTT DATA SEQUENCE AEREIVRDIK EKLCYVALDF EQEMQTAAQS SSIEKSYELP DGQVITIGNE DATA SEQUENCE RFRAPEALFH PSVLGLESAG IDQTTYNSIM KCDVDVRKEL YGNIVMSGGT DATA SEQUENCE TMFPGIAERM QKEITALAPS SMKVKIIAPP ERKYSVWIGG SILASLTTFQ DATA SEQUENCE QMWISKQEYD ESGPSIVHHK CF 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.596 176.600 -0.007 0.000 1.382 4 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 4 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 5 V N 1.671 121.570 119.914 -0.026 0.000 2.785 5 V HA 0.703 4.848 4.120 0.042 0.000 0.300 5 V C 0.781 176.914 176.094 0.066 0.000 1.062 5 V CA -0.002 62.283 62.300 -0.025 0.000 1.029 5 V CB 1.219 32.955 31.823 -0.145 0.000 1.024 5 V HN 1.243 nan 8.190 nan 0.000 0.477 6 A N 3.365 126.288 122.820 0.171 0.000 2.363 6 A HA 0.748 5.093 4.320 0.042 0.000 0.270 6 A C 0.394 178.147 177.584 0.281 0.000 1.121 6 A CA 0.023 52.194 52.037 0.225 0.000 0.800 6 A CB 0.433 19.590 19.000 0.261 0.000 1.052 6 A HN 1.268 nan 8.150 nan 0.000 0.493 7 A N 2.124 125.060 122.820 0.195 0.000 2.322 7 A HA 0.620 4.966 4.320 0.042 0.000 0.269 7 A C -0.035 177.628 177.584 0.131 0.000 1.094 7 A CA -0.381 51.729 52.037 0.123 0.000 0.807 7 A CB 0.129 19.255 19.000 0.211 0.000 1.047 7 A HN 0.829 nan 8.150 nan 0.000 0.487 8 L N 1.375 122.623 121.223 0.041 0.000 2.325 8 L HA 0.552 4.918 4.340 0.042 0.000 0.279 8 L C -0.798 176.085 176.870 0.021 0.000 1.054 8 L CA -0.792 54.024 54.840 -0.040 0.000 0.804 8 L CB 1.499 43.499 42.059 -0.097 0.000 1.200 8 L HN 0.376 nan 8.230 nan 0.000 0.436 9 V N 4.389 124.307 119.914 0.006 0.000 2.483 9 V HA 0.498 4.643 4.120 0.042 0.000 0.297 9 V C -0.166 176.014 176.094 0.142 0.000 1.027 9 V CA -0.284 61.980 62.300 -0.060 0.000 0.855 9 V CB 1.952 33.466 31.823 -0.516 0.000 0.995 9 V HN 0.516 nan 8.190 nan 0.000 0.424 10 I N 3.560 124.193 120.570 0.104 0.000 2.466 10 I HA 0.473 4.668 4.170 0.042 0.000 0.289 10 I C -1.190 175.026 176.117 0.166 0.000 1.026 10 I CA -0.432 60.974 61.300 0.176 0.000 1.078 10 I CB 2.316 40.393 38.000 0.128 0.000 1.249 10 I HN 0.532 nan 8.210 nan 0.000 0.429 11 D N 6.055 126.575 120.400 0.201 0.000 2.461 11 D HA 0.189 4.855 4.640 0.042 0.000 0.240 11 D C -0.656 175.697 176.300 0.089 0.000 1.094 11 D CA -0.390 53.698 54.000 0.146 0.000 0.868 11 D CB 0.701 41.613 40.800 0.186 0.000 1.062 11 D HN 0.292 nan 8.370 nan 0.000 0.530 12 N N 2.946 121.707 118.700 0.100 0.000 2.448 12 N HA 0.278 5.043 4.740 0.042 0.000 0.250 12 N C 0.302 175.811 175.510 -0.002 0.000 1.136 12 N CA -0.094 52.975 53.050 0.033 0.000 0.953 12 N CB 1.362 39.896 38.487 0.078 0.000 1.251 12 N HN 0.458 nan 8.380 nan 0.000 0.502 13 G N 0.317 109.094 108.800 -0.039 0.000 2.507 13 G HA2 0.124 4.110 3.960 0.042 0.000 0.271 13 G HA3 0.124 4.110 3.960 0.042 0.000 0.271 13 G C 0.812 175.682 174.900 -0.050 0.000 1.189 13 G CA -0.471 44.612 45.100 -0.028 0.000 0.859 13 G HN 0.384 nan 8.290 nan 0.000 0.542 14 S N 0.495 116.174 115.700 -0.036 0.000 2.419 14 S HA -0.074 4.421 4.470 0.042 0.000 0.233 14 S C 2.150 176.733 174.600 -0.029 0.000 1.016 14 S CA 1.325 59.494 58.200 -0.051 0.000 0.974 14 S CB 0.051 63.208 63.200 -0.072 0.000 0.786 14 S HN 0.817 nan 8.310 nan 0.000 0.492 15 G N -0.085 108.697 108.800 -0.030 0.000 2.828 15 G HA2 0.321 4.307 3.960 0.042 0.000 0.201 15 G HA3 0.321 4.307 3.960 0.042 0.000 0.201 15 G C 0.248 175.131 174.900 -0.029 0.000 1.102 15 G CA -0.126 44.971 45.100 -0.004 0.000 0.815 15 G HN 0.216 nan 8.290 nan 0.000 0.590 16 M N 0.877 120.435 119.600 -0.069 0.000 2.321 16 M HA 0.383 4.888 4.480 0.042 0.000 0.315 16 M C -1.027 175.144 176.300 -0.214 0.000 1.052 16 M CA -1.073 54.147 55.300 -0.134 0.000 0.936 16 M CB 1.278 33.835 32.600 -0.073 0.000 1.639 16 M HN 0.104 nan 8.290 nan 0.000 0.433 17 C N 4.320 123.349 119.300 -0.451 0.000 2.350 17 C HA 0.700 5.185 4.460 0.042 0.000 0.348 17 C C -0.310 174.389 174.990 -0.486 0.000 1.260 17 C CA -0.364 58.347 59.018 -0.511 0.000 1.966 17 C CB 0.132 27.375 27.740 -0.829 0.000 2.380 17 C HN 0.828 nan 8.230 nan 0.000 0.535 18 K N 3.901 124.166 120.400 -0.226 0.000 2.358 18 K HA 0.770 5.116 4.320 0.042 0.000 0.260 18 K C -0.475 176.079 176.600 -0.076 0.000 0.956 18 K CA 0.163 56.319 56.287 -0.218 0.000 0.834 18 K CB 1.698 34.119 32.500 -0.131 0.000 1.102 18 K HN 0.911 nan 8.250 nan 0.000 0.431 19 A N 1.556 124.273 122.820 -0.172 0.000 2.454 19 A HA 0.957 5.302 4.320 0.042 0.000 0.302 19 A C -0.379 177.110 177.584 -0.157 0.000 1.079 19 A CA -0.192 51.851 52.037 0.010 0.000 0.731 19 A CB 1.743 20.767 19.000 0.041 0.000 1.299 19 A HN 0.706 nan 8.150 nan 0.000 0.413 20 G N -0.659 108.167 108.800 0.043 0.000 2.348 20 G HA2 0.532 4.517 3.960 0.042 0.000 0.296 20 G HA3 0.532 4.517 3.960 0.042 0.000 0.296 20 G C -1.827 172.984 174.900 -0.148 0.000 1.258 20 G CA -0.622 44.412 45.100 -0.111 0.000 0.868 20 G HN 0.633 nan 8.290 nan 0.000 0.488 21 F N 1.493 121.671 119.950 0.380 0.000 2.444 21 F HA 0.683 5.236 4.527 0.043 0.000 0.342 21 F C 0.948 176.903 175.800 0.257 0.000 1.121 21 F CA -0.306 57.836 58.000 0.237 0.000 0.997 21 F CB 2.020 41.092 39.000 0.120 0.000 1.130 21 F HN 0.678 nan 8.300 nan 0.000 0.454 22 A N 2.170 125.129 122.820 0.230 0.000 2.567 22 A HA 0.395 4.741 4.320 0.042 0.000 0.240 22 A C 1.286 178.953 177.584 0.139 0.000 1.053 22 A CA 1.019 53.092 52.037 0.059 0.000 0.755 22 A CB -0.756 18.270 19.000 0.044 0.000 0.978 22 A HN 1.627 nan 8.150 nan 0.000 0.507 23 G N 2.061 110.916 108.800 0.092 0.000 2.238 23 G HA2 -0.162 3.824 3.960 0.042 0.000 0.217 23 G HA3 -0.162 3.824 3.960 0.042 0.000 0.217 23 G C -0.050 174.947 174.900 0.161 0.000 0.996 23 G CA 0.255 45.418 45.100 0.105 0.000 0.632 23 G HN 0.799 nan 8.290 nan 0.000 0.503 24 D N 0.882 121.455 120.400 0.287 0.000 2.329 24 D HA 0.455 5.121 4.640 0.042 0.000 0.246 24 D C 1.233 177.737 176.300 0.339 0.000 1.111 24 D CA 0.218 54.400 54.000 0.303 0.000 0.941 24 D CB 1.036 42.061 40.800 0.375 0.000 1.169 24 D HN 0.285 nan 8.370 nan 0.000 0.441 25 D N -0.539 119.990 120.400 0.216 0.000 2.349 25 D HA 0.193 4.858 4.640 0.042 0.000 0.215 25 D C -0.141 176.289 176.300 0.217 0.000 1.016 25 D CA -0.166 53.958 54.000 0.206 0.000 0.870 25 D CB 0.233 41.105 40.800 0.120 0.000 0.917 25 D HN 0.278 nan 8.370 nan 0.000 0.524 26 A N 0.060 122.924 122.820 0.073 0.000 2.612 26 A HA 0.594 4.939 4.320 0.042 0.000 0.293 26 A C -2.966 174.052 177.584 -0.944 0.000 1.075 26 A CA -1.447 50.433 52.037 -0.261 0.000 0.680 26 A CB 1.156 20.073 19.000 -0.138 0.000 1.279 26 A HN -0.081 nan 8.150 nan 0.000 0.411 27 P HA 0.237 nan 4.420 nan 0.000 0.271 27 P C 0.280 177.103 177.300 -0.794 0.000 1.220 27 P CA -0.004 62.079 63.100 -1.695 0.000 0.768 27 P CB 0.746 31.455 31.700 -1.651 0.000 0.848 28 R N 2.079 122.280 120.500 -0.498 0.000 2.090 28 R HA 0.105 4.471 4.340 0.042 0.000 0.228 28 R C 0.690 176.888 176.300 -0.169 0.000 1.110 28 R CA 0.994 56.966 56.100 -0.214 0.000 0.973 28 R CB 0.065 30.345 30.300 -0.033 0.000 0.869 28 R HN 0.544 nan 8.270 nan 0.000 0.440 29 A N 0.805 123.518 122.820 -0.179 0.000 2.330 29 A HA 0.553 4.898 4.320 0.042 0.000 0.313 29 A C -0.987 176.592 177.584 -0.009 0.000 1.124 29 A CA -0.491 51.544 52.037 -0.002 0.000 0.774 29 A CB 1.799 20.866 19.000 0.112 0.000 1.198 29 A HN -0.023 nan 8.150 nan 0.000 0.465 30 V N 3.769 123.720 119.914 0.061 0.000 2.488 30 V HA 0.655 4.800 4.120 0.042 0.000 0.293 30 V C -1.095 175.070 176.094 0.119 0.000 1.027 30 V CA -0.319 61.947 62.300 -0.056 0.000 0.862 30 V CB 0.435 32.194 31.823 -0.106 0.000 1.008 30 V HN 0.907 nan 8.190 nan 0.000 0.428 31 F N 3.989 123.923 119.950 -0.028 0.000 2.662 31 F HA 0.934 5.482 4.527 0.036 0.000 0.312 31 F C -3.091 172.705 175.800 -0.008 0.000 1.113 31 F CA -3.293 54.703 58.000 -0.007 0.000 0.951 31 F CB 1.304 40.311 39.000 0.012 0.000 1.344 31 F HN 0.210 nan 8.300 nan 0.000 0.462 32 P HA 0.058 nan 4.420 nan 0.000 0.268 32 P C -0.189 177.105 177.300 -0.010 0.000 1.205 32 P CA -0.059 63.050 63.100 0.015 0.000 0.771 32 P CB 1.244 32.986 31.700 0.070 0.000 0.858 33 S N 3.088 118.745 115.700 -0.073 0.000 4.183 33 S HA 0.275 4.770 4.470 0.042 0.000 0.195 33 S C -0.029 174.501 174.600 -0.118 0.000 1.421 33 S CA -0.380 57.764 58.200 -0.095 0.000 0.920 33 S CB -1.785 61.354 63.200 -0.102 0.000 1.525 33 S HN 0.219 nan 8.310 nan 0.000 0.447 34 I N 2.064 122.537 120.570 -0.162 0.000 2.689 34 I HA 0.498 4.694 4.170 0.042 0.000 0.299 34 I C -0.775 175.199 176.117 -0.238 0.000 1.059 34 I CA -1.012 60.067 61.300 -0.368 0.000 1.055 34 I CB 2.417 40.176 38.000 -0.401 0.000 1.243 34 I HN -0.014 nan 8.210 nan 0.000 0.425 35 V N 3.413 123.172 119.914 -0.259 0.000 2.483 35 V HA 0.652 4.797 4.120 0.042 0.000 0.297 35 V C 0.189 176.207 176.094 -0.126 0.000 1.027 35 V CA -0.424 61.785 62.300 -0.153 0.000 0.855 35 V CB 1.730 33.481 31.823 -0.121 0.000 0.995 35 V HN 0.897 nan 8.190 nan 0.000 0.424 36 G N 4.479 113.249 108.800 -0.051 0.000 2.379 36 G HA2 0.769 4.754 3.960 0.042 0.000 0.327 36 G HA3 0.769 4.754 3.960 0.042 0.000 0.327 36 G C -0.783 174.156 174.900 0.064 0.000 1.145 36 G CA -0.672 44.426 45.100 -0.003 0.000 0.905 36 G HN 0.622 nan 8.290 nan 0.000 0.466 37 R N 2.032 122.557 120.500 0.043 0.000 2.686 37 R HA 0.433 4.798 4.340 0.042 0.000 0.283 37 R C -2.738 173.596 176.300 0.057 0.000 0.978 37 R CA -1.736 54.397 56.100 0.054 0.000 0.897 37 R CB 2.919 33.228 30.300 0.014 0.000 1.192 37 R HN 0.332 nan 8.270 nan 0.000 0.457 38 P HA 0.060 nan 4.420 nan 0.000 0.271 38 P C -0.111 177.215 177.300 0.043 0.000 1.216 38 P CA -0.111 63.024 63.100 0.058 0.000 0.771 38 P CB 0.711 32.448 31.700 0.062 0.000 0.864 39 R N 1.663 122.196 120.500 0.055 0.000 2.096 39 R HA -0.140 4.225 4.340 0.042 0.000 0.240 39 R C 1.019 177.385 176.300 0.111 0.000 1.139 39 R CA 1.412 57.552 56.100 0.068 0.000 0.952 39 R CB -0.390 29.951 30.300 0.067 0.000 0.854 39 R HN 0.664 nan 8.270 nan 0.000 0.436 40 H N -0.188 118.891 119.070 0.016 0.000 3.181 40 H HA 0.197 4.775 4.556 0.037 0.000 0.331 40 H C -0.889 174.452 175.328 0.020 0.000 0.988 40 H CA -0.037 56.020 56.048 0.015 0.000 1.449 40 H CB 0.828 30.597 29.762 0.012 0.000 1.749 40 H HN 0.209 nan 8.280 nan 0.000 0.501 41 Q N 2.029 121.694 119.800 -0.225 0.000 2.584 41 Q HA 0.532 4.897 4.340 0.042 0.000 0.235 41 Q C 0.323 176.315 176.000 -0.014 0.000 1.079 41 Q CA 0.404 56.151 55.803 -0.093 0.000 0.977 41 Q CB 0.450 29.120 28.738 -0.114 0.000 1.293 41 Q HN 0.916 nan 8.270 nan 0.000 0.553 42 G N -1.605 107.213 108.800 0.030 0.000 3.183 42 G HA2 0.585 4.570 3.960 0.042 0.000 0.247 42 G HA3 0.585 4.570 3.960 0.042 0.000 0.247 42 G C 0.470 175.391 174.900 0.035 0.000 1.211 42 G CA 0.320 45.453 45.100 0.056 0.000 0.835 42 G HN 1.530 nan 8.290 nan 0.000 0.604 43 I N -3.605 116.988 120.570 0.039 0.000 4.317 43 I HA 0.465 4.660 4.170 0.042 0.000 0.289 43 I C 0.655 176.792 176.117 0.033 0.000 1.164 43 I CA -0.284 61.033 61.300 0.029 0.000 1.312 43 I CB 0.360 38.373 38.000 0.023 0.000 1.569 43 I HN 0.169 nan 8.210 nan 0.000 0.450 44 M N 2.953 122.573 119.600 0.033 0.000 2.207 44 M HA 0.297 4.802 4.480 0.042 0.000 0.311 44 M C 0.445 176.767 176.300 0.036 0.000 1.127 44 M CA 0.093 55.411 55.300 0.030 0.000 1.181 44 M CB 0.633 33.248 32.600 0.025 0.000 1.409 44 M HN 0.197 nan 8.290 nan 0.000 0.461 45 V N 1.681 121.614 119.914 0.032 0.000 2.434 45 V HA 0.373 4.519 4.120 0.042 0.000 0.281 45 V C 1.198 177.308 176.094 0.026 0.000 1.005 45 V CA 1.130 63.450 62.300 0.034 0.000 1.089 45 V CB -0.965 30.875 31.823 0.028 0.000 0.978 45 V HN 1.075 nan 8.190 nan 0.000 0.474 46 G N 3.807 112.623 108.800 0.028 0.000 2.175 46 G HA2 -0.200 3.786 3.960 0.042 0.000 0.244 46 G HA3 -0.200 3.786 3.960 0.042 0.000 0.244 46 G C 0.525 175.431 174.900 0.009 0.000 0.982 46 G CA 0.571 45.674 45.100 0.006 0.000 0.641 46 G HN 0.738 nan 8.290 nan 0.000 0.527 47 M N 0.422 120.039 119.600 0.027 0.000 2.441 47 M HA 0.349 4.854 4.480 0.042 0.000 0.244 47 M C 1.536 177.866 176.300 0.049 0.000 1.122 47 M CA 1.004 56.325 55.300 0.034 0.000 1.041 47 M CB -0.481 32.142 32.600 0.038 0.000 1.438 47 M HN 1.496 nan 8.290 nan 0.000 0.484 48 G N 2.569 111.406 108.800 0.061 0.000 2.742 48 G HA2 -0.172 3.813 3.960 0.042 0.000 0.257 48 G HA3 -0.172 3.813 3.960 0.042 0.000 0.257 48 G C 0.623 175.594 174.900 0.117 0.000 1.143 48 G CA 0.399 45.561 45.100 0.103 0.000 1.064 48 G HN 0.524 nan 8.290 nan 0.000 0.529 49 Q N 0.210 120.084 119.800 0.123 0.000 1.994 49 Q HA 0.026 4.392 4.340 0.042 0.000 0.198 49 Q C 1.328 177.349 176.000 0.036 0.000 0.976 49 Q CA 0.857 56.702 55.803 0.070 0.000 0.828 49 Q CB -0.008 28.764 28.738 0.057 0.000 0.894 49 Q HN 0.637 nan 8.270 nan 0.000 0.432 50 K N 1.135 121.547 120.400 0.021 0.000 2.285 50 K HA -0.034 4.312 4.320 0.042 0.000 0.255 50 K C 0.305 176.849 176.600 -0.093 0.000 1.000 50 K CA 0.601 56.801 56.287 -0.144 0.000 0.887 50 K CB 0.345 32.531 32.500 -0.523 0.000 0.997 50 K HN 0.240 nan 8.250 nan 0.000 0.510 51 D N -0.226 120.092 120.400 -0.137 0.000 2.395 51 D HA 0.042 4.707 4.640 0.042 0.000 0.213 51 D C -0.263 175.986 176.300 -0.085 0.000 1.110 51 D CA 0.374 54.326 54.000 -0.079 0.000 0.835 51 D CB 0.804 41.559 40.800 -0.075 0.000 0.965 51 D HN 0.249 nan 8.370 nan 0.000 0.505 52 S N -0.353 115.233 115.700 -0.191 0.000 2.578 52 S HA 0.396 4.891 4.470 0.042 0.000 0.285 52 S C -2.215 172.147 174.600 -0.396 0.000 1.126 52 S CA -0.597 57.509 58.200 -0.157 0.000 0.878 52 S CB 0.640 63.776 63.200 -0.108 0.000 1.091 52 S HN 0.006 nan 8.310 nan 0.000 0.450 53 Y N 1.327 121.586 120.300 -0.068 0.000 2.512 53 Y HA 0.756 5.333 4.550 0.043 0.000 0.348 53 Y C -0.256 175.540 175.900 -0.173 0.000 0.990 53 Y CA -0.753 57.288 58.100 -0.100 0.000 1.033 53 Y CB 2.196 40.607 38.460 -0.081 0.000 1.259 53 Y HN 0.520 nan 8.280 nan 0.000 0.461 54 V N 1.687 121.499 119.914 -0.170 0.000 2.789 54 V HA 0.818 4.963 4.120 0.042 0.000 0.311 54 V C 0.351 176.201 176.094 -0.407 0.000 1.073 54 V CA -0.252 61.830 62.300 -0.363 0.000 0.921 54 V CB 1.288 32.729 31.823 -0.637 0.000 1.009 54 V HN 1.108 nan 8.190 nan 0.000 0.426 55 G N 3.391 112.102 108.800 -0.148 0.000 2.528 55 G HA2 -0.245 3.741 3.960 0.042 0.000 0.262 55 G HA3 -0.245 3.741 3.960 0.042 0.000 0.262 55 G C 0.500 175.414 174.900 0.023 0.000 1.200 55 G CA 0.568 45.700 45.100 0.053 0.000 0.951 55 G HN 0.650 nan 8.290 nan 0.000 0.566 56 D N 0.373 120.808 120.400 0.060 0.000 2.149 56 D HA -0.115 4.551 4.640 0.042 0.000 0.194 56 D C 2.082 178.385 176.300 0.005 0.000 1.001 56 D CA 1.805 55.831 54.000 0.044 0.000 0.849 56 D CB -0.254 40.579 40.800 0.056 0.000 0.939 56 D HN 0.655 nan 8.370 nan 0.000 0.449 57 E N 0.593 120.794 120.200 0.002 0.000 2.058 57 E HA -0.175 4.200 4.350 0.042 0.000 0.194 57 E C 2.059 178.619 176.600 -0.068 0.000 0.997 57 E CA 1.284 57.684 56.400 0.001 0.000 0.801 57 E CB -0.038 29.731 29.700 0.115 0.000 0.746 57 E HN 0.192 nan 8.360 nan 0.000 0.450 58 A N 0.554 123.353 122.820 -0.034 0.000 1.883 58 A HA -0.294 4.051 4.320 0.042 0.000 0.217 58 A C 2.162 179.694 177.584 -0.087 0.000 1.186 58 A CA 1.934 53.932 52.037 -0.064 0.000 0.624 58 A CB -0.798 18.175 19.000 -0.045 0.000 0.822 58 A HN 0.361 nan 8.150 nan 0.000 0.444 59 Q N 0.095 119.863 119.800 -0.053 0.000 2.061 59 Q HA -0.141 4.224 4.340 0.042 0.000 0.204 59 Q C 2.279 178.256 176.000 -0.039 0.000 0.984 59 Q CA 2.329 58.113 55.803 -0.030 0.000 0.846 59 Q CB -0.422 28.318 28.738 0.003 0.000 0.902 59 Q HN 0.575 nan 8.270 nan 0.000 0.421 60 S N 0.236 115.906 115.700 -0.049 0.000 2.353 60 S HA -0.118 4.377 4.470 0.042 0.000 0.222 60 S C 1.172 175.720 174.600 -0.087 0.000 1.035 60 S CA 1.606 59.773 58.200 -0.055 0.000 1.025 60 S CB -0.158 63.009 63.200 -0.055 0.000 0.902 60 S HN 0.386 nan 8.310 nan 0.000 0.440 61 K N 1.471 121.779 120.400 -0.153 0.000 2.551 61 K HA 0.101 4.446 4.320 0.042 0.000 0.204 61 K C 1.540 178.052 176.600 -0.147 0.000 1.033 61 K CA -0.139 56.032 56.287 -0.194 0.000 1.187 61 K CB 0.055 32.324 32.500 -0.385 0.000 0.900 61 K HN 0.393 nan 8.250 nan 0.000 0.499 62 R N 0.016 120.461 120.500 -0.093 0.000 2.249 62 R HA -0.085 4.280 4.340 0.042 0.000 0.230 62 R C 1.829 178.104 176.300 -0.041 0.000 1.121 62 R CA 1.391 57.456 56.100 -0.058 0.000 0.997 62 R CB -0.689 29.594 30.300 -0.028 0.000 0.867 62 R HN 0.140 nan 8.270 nan 0.000 0.465 63 G N 2.384 111.157 108.800 -0.045 0.000 2.462 63 G HA2 -0.190 3.796 3.960 0.042 0.000 0.220 63 G HA3 -0.190 3.796 3.960 0.042 0.000 0.220 63 G C 1.475 176.359 174.900 -0.025 0.000 1.121 63 G CA 0.978 46.061 45.100 -0.029 0.000 0.758 63 G HN 0.575 nan 8.290 nan 0.000 0.559 64 I N -2.406 118.139 120.570 -0.041 0.000 4.240 64 I HA 0.473 4.668 4.170 0.042 0.000 0.331 64 I C -0.312 175.796 176.117 -0.015 0.000 1.381 64 I CA -0.123 61.163 61.300 -0.023 0.000 1.136 64 I CB -0.067 37.918 38.000 -0.025 0.000 1.137 64 I HN -0.104 nan 8.210 nan 0.000 0.411 65 L N 1.486 122.691 121.223 -0.030 0.000 2.286 65 L HA 0.561 4.926 4.340 0.042 0.000 0.265 65 L C 0.189 177.055 176.870 -0.007 0.000 1.012 65 L CA -0.726 54.107 54.840 -0.012 0.000 0.818 65 L CB 1.962 44.005 42.059 -0.027 0.000 1.337 65 L HN 0.097 nan 8.230 nan 0.000 0.438 66 T N -0.342 114.212 114.554 0.000 0.000 2.821 66 T HA 0.577 4.953 4.350 0.042 0.000 0.307 66 T C -0.383 174.303 174.700 -0.024 0.000 1.034 66 T CA -0.665 61.435 62.100 -0.000 0.000 0.953 66 T CB 0.062 68.936 68.868 0.011 0.000 0.968 66 T HN 0.340 nan 8.240 nan 0.000 0.462 67 L N 4.593 125.792 121.223 -0.041 0.000 2.426 67 L HA 0.514 4.879 4.340 0.042 0.000 0.271 67 L C 1.020 177.800 176.870 -0.150 0.000 1.169 67 L CA -0.602 54.158 54.840 -0.133 0.000 0.836 67 L CB 0.223 42.185 42.059 -0.161 0.000 1.112 67 L HN 0.671 nan 8.230 nan 0.000 0.465 68 R N 2.254 122.588 120.500 -0.278 0.000 2.744 68 R HA 0.503 4.868 4.340 0.042 0.000 0.279 68 R C -1.837 174.223 176.300 -0.400 0.000 0.977 68 R CA -0.929 55.064 56.100 -0.179 0.000 0.906 68 R CB 1.218 31.472 30.300 -0.077 0.000 1.197 68 R HN 0.321 nan 8.270 nan 0.000 0.463 69 Y N 1.459 121.712 120.300 -0.079 0.000 2.464 69 Y HA 0.316 4.865 4.550 -0.002 0.000 0.326 69 Y C -1.614 174.203 175.900 -0.138 0.000 0.969 69 Y CA -2.594 55.442 58.100 -0.106 0.000 1.270 69 Y CB 1.478 39.875 38.460 -0.104 0.000 1.103 69 Y HN 0.496 nan 8.280 nan 0.000 0.491 70 P HA -0.080 nan 4.420 nan 0.000 0.225 70 P C -0.063 177.111 177.300 -0.211 0.000 1.148 70 P CA 1.333 64.329 63.100 -0.174 0.000 0.779 70 P CB 0.628 32.174 31.700 -0.256 0.000 0.780 71 I N 0.180 120.661 120.570 -0.149 0.000 2.378 71 I HA 0.260 4.455 4.170 0.042 0.000 0.291 71 I C 0.106 176.146 176.117 -0.129 0.000 0.992 71 I CA -0.612 60.596 61.300 -0.154 0.000 1.154 71 I CB 1.835 39.750 38.000 -0.141 0.000 1.315 71 I HN -0.274 nan 8.210 nan 0.000 0.448 72 E N 5.700 125.811 120.200 -0.148 0.000 2.216 72 E HA 0.351 4.726 4.350 0.042 0.000 0.260 72 E C -0.784 175.711 176.600 -0.175 0.000 0.880 72 E CA -0.685 55.563 56.400 -0.253 0.000 0.765 72 E CB 0.900 30.467 29.700 -0.222 0.000 1.174 72 E HN 0.563 nan 8.360 nan 0.000 0.417 73 H N 1.671 120.726 119.070 -0.026 0.000 2.862 73 H HA -0.205 4.380 4.556 0.047 0.000 0.290 73 H C 1.007 176.357 175.328 0.037 0.000 1.211 73 H CA 1.174 57.222 56.048 -0.000 0.000 1.140 73 H CB -1.535 28.229 29.762 0.003 0.000 1.341 73 H HN 1.079 nan 8.280 nan 0.000 0.392 74 G N -1.038 107.808 108.800 0.077 0.000 2.184 74 G HA2 -0.310 3.676 3.960 0.042 0.000 0.264 74 G HA3 -0.310 3.676 3.960 0.042 0.000 0.264 74 G C 0.068 175.003 174.900 0.057 0.000 0.975 74 G CA 0.343 45.485 45.100 0.070 0.000 0.642 74 G HN 0.389 nan 8.290 nan 0.000 0.536 75 I N 0.778 121.371 120.570 0.039 0.000 2.404 75 I HA 0.493 4.688 4.170 0.042 0.000 0.293 75 I C 0.603 176.658 176.117 -0.103 0.000 0.992 75 I CA -1.036 60.276 61.300 0.019 0.000 1.149 75 I CB 2.050 40.093 38.000 0.072 0.000 1.315 75 I HN -0.058 nan 8.210 nan 0.000 0.446 76 V N 5.633 125.410 119.914 -0.229 0.000 2.508 76 V HA 0.173 4.318 4.120 0.042 0.000 0.281 76 V C 1.094 176.892 176.094 -0.494 0.000 1.041 76 V CA 0.361 62.328 62.300 -0.555 0.000 1.016 76 V CB 0.749 31.804 31.823 -1.281 0.000 0.984 76 V HN 0.969 nan 8.190 nan 0.000 0.478 77 T N 0.381 114.710 114.554 -0.376 0.000 3.044 77 T HA 0.192 4.567 4.350 0.042 0.000 0.260 77 T C 0.444 175.027 174.700 -0.195 0.000 1.019 77 T CA -0.017 61.955 62.100 -0.214 0.000 0.921 77 T CB -0.288 68.516 68.868 -0.105 0.000 1.053 77 T HN 0.590 nan 8.240 nan 0.000 0.533 78 N N -0.533 117.982 118.700 -0.308 0.000 2.653 78 N HA 0.261 5.026 4.740 0.042 0.000 0.261 78 N C -0.434 174.958 175.510 -0.196 0.000 1.216 78 N CA -0.675 52.280 53.050 -0.158 0.000 0.784 78 N CB 0.651 39.078 38.487 -0.100 0.000 1.327 78 N HN 0.198 nan 8.380 nan 0.000 0.539 79 W N 1.502 122.808 121.300 0.010 0.000 2.392 79 W HA -0.052 4.637 4.660 0.048 0.000 0.279 79 W C 1.606 178.143 176.519 0.030 0.000 1.225 79 W CA 0.177 57.538 57.345 0.027 0.000 1.233 79 W CB 0.272 29.776 29.460 0.073 0.000 1.122 79 W HN 0.555 nan 8.180 nan 0.000 0.561 80 D N 0.011 120.539 120.400 0.215 0.000 2.117 80 D HA -0.144 4.521 4.640 0.042 0.000 0.198 80 D C 1.372 177.720 176.300 0.081 0.000 0.982 80 D CA 1.438 55.523 54.000 0.143 0.000 0.828 80 D CB -0.367 40.489 40.800 0.095 0.000 0.967 80 D HN 0.092 nan 8.370 nan 0.000 0.464 81 D N -0.479 119.928 120.400 0.012 0.000 2.183 81 D HA -0.085 4.580 4.640 0.042 0.000 0.203 81 D C 1.834 178.075 176.300 -0.097 0.000 0.969 81 D CA 0.396 54.370 54.000 -0.044 0.000 0.842 81 D CB -0.070 40.680 40.800 -0.083 0.000 0.957 81 D HN 0.044 nan 8.370 nan 0.000 0.484 82 M N 0.745 120.245 119.600 -0.167 0.000 2.067 82 M HA -0.136 4.369 4.480 0.042 0.000 0.260 82 M C 1.848 178.003 176.300 -0.242 0.000 1.069 82 M CA 1.624 56.681 55.300 -0.405 0.000 1.117 82 M CB -0.398 31.844 32.600 -0.596 0.000 1.334 82 M HN -0.039 nan 8.290 nan 0.000 0.407 83 E N -0.636 119.666 120.200 0.170 0.000 2.130 83 E HA -0.313 4.062 4.350 0.042 0.000 0.196 83 E C 1.957 178.854 176.600 0.495 0.000 0.998 83 E CA 1.677 58.408 56.400 0.553 0.000 0.806 83 E CB -0.062 29.902 29.700 0.439 0.000 0.738 83 E HN 0.400 nan 8.360 nan 0.000 0.459 84 K N 0.491 121.033 120.400 0.236 0.000 2.057 84 K HA -0.098 4.247 4.320 0.042 0.000 0.207 84 K C 1.903 178.632 176.600 0.215 0.000 1.049 84 K CA 1.238 57.644 56.287 0.198 0.000 0.931 84 K CB -0.128 32.410 32.500 0.064 0.000 0.714 84 K HN 0.171 nan 8.250 nan 0.000 0.440 85 I N -0.795 119.819 120.570 0.073 0.000 2.315 85 I HA -0.247 3.949 4.170 0.042 0.000 0.248 85 I C 1.736 177.933 176.117 0.133 0.000 1.117 85 I CA 0.709 62.044 61.300 0.058 0.000 1.404 85 I CB -0.268 37.658 38.000 -0.123 0.000 1.071 85 I HN 0.307 nan 8.210 nan 0.000 0.419 86 W N 0.711 122.024 121.300 0.022 0.000 2.381 86 W HA -0.162 4.529 4.660 0.051 0.000 0.301 86 W C 2.702 178.948 176.519 -0.455 0.000 1.205 86 W CA 1.191 58.318 57.345 -0.362 0.000 1.285 86 W CB -1.293 27.996 29.460 -0.285 0.000 1.133 86 W HN 0.300 nan 8.180 nan 0.000 0.521 87 H N -0.737 118.515 119.070 0.304 0.000 2.290 87 H HA -0.210 4.371 4.556 0.042 0.000 0.298 87 H C 2.306 177.833 175.328 0.333 0.000 1.087 87 H CA 2.301 58.655 56.048 0.510 0.000 1.291 87 H CB -0.677 29.444 29.762 0.598 0.000 1.369 87 H HN 0.138 nan 8.280 nan 0.000 0.492 88 H N 0.218 119.444 119.070 0.260 0.000 2.352 88 H HA -0.106 4.480 4.556 0.050 0.000 0.299 88 H C 1.655 176.938 175.328 -0.075 0.000 1.097 88 H CA 2.079 58.183 56.048 0.094 0.000 1.311 88 H CB 0.038 29.813 29.762 0.021 0.000 1.377 88 H HN 0.365 nan 8.280 nan 0.000 0.504 89 T N 1.030 115.511 114.554 -0.121 0.000 2.684 89 T HA -0.148 4.227 4.350 0.042 0.000 0.267 89 T C 1.846 176.340 174.700 -0.344 0.000 1.036 89 T CA 1.717 63.668 62.100 -0.248 0.000 1.148 89 T CB -0.510 68.239 68.868 -0.199 0.000 0.863 89 T HN 0.164 nan 8.240 nan 0.000 0.436 90 F N 0.414 120.194 119.950 -0.283 0.000 2.039 90 F HA 0.065 4.619 4.527 0.046 0.000 0.294 90 F C 2.279 177.807 175.800 -0.453 0.000 1.130 90 F CA 0.544 58.260 58.000 -0.474 0.000 1.189 90 F CB -1.334 37.206 39.000 -0.768 0.000 0.983 90 F HN 0.142 nan 8.300 nan 0.000 0.471 91 Y N 0.184 120.451 120.300 -0.056 0.000 2.242 91 Y HA -0.130 4.444 4.550 0.041 0.000 0.291 91 Y C 2.144 177.960 175.900 -0.141 0.000 1.137 91 Y CA 1.259 59.289 58.100 -0.116 0.000 1.181 91 Y CB -0.745 37.585 38.460 -0.217 0.000 0.989 91 Y HN 0.077 nan 8.280 nan 0.000 0.527 92 N N -1.034 117.589 118.700 -0.128 0.000 2.499 92 N HA -0.048 4.717 4.740 0.042 0.000 0.182 92 N C 1.576 176.894 175.510 -0.321 0.000 1.034 92 N CA 0.723 53.622 53.050 -0.251 0.000 0.882 92 N CB -0.116 38.108 38.487 -0.438 0.000 1.125 92 N HN 0.260 nan 8.380 nan 0.000 0.436 93 E N 1.162 121.088 120.200 -0.456 0.000 2.014 93 E HA 0.096 4.471 4.350 0.042 0.000 0.190 93 E C 2.064 178.576 176.600 -0.147 0.000 0.980 93 E CA 0.582 56.784 56.400 -0.331 0.000 0.807 93 E CB -0.204 29.263 29.700 -0.387 0.000 0.770 93 E HN 0.260 nan 8.360 nan 0.000 0.451 94 L N -0.179 120.967 121.223 -0.129 0.000 2.341 94 L HA 0.137 4.502 4.340 0.042 0.000 0.214 94 L C 0.450 177.372 176.870 0.087 0.000 1.115 94 L CA 0.102 54.926 54.840 -0.027 0.000 0.820 94 L CB -0.129 41.806 42.059 -0.207 0.000 0.944 94 L HN 0.078 nan 8.230 nan 0.000 0.452 95 R N 0.295 120.796 120.500 0.001 0.000 3.261 95 R HA -0.117 4.249 4.340 0.042 0.000 0.257 95 R C -0.943 175.393 176.300 0.059 0.000 1.014 95 R CA 0.519 56.641 56.100 0.037 0.000 0.681 95 R CB -1.909 28.418 30.300 0.046 0.000 1.155 95 R HN 0.337 nan 8.270 nan 0.000 0.424 96 V N -4.053 115.856 119.914 -0.008 0.000 3.159 96 V HA 0.931 5.077 4.120 0.042 0.000 0.308 96 V C -0.145 175.847 176.094 -0.171 0.000 1.190 96 V CA -0.693 61.605 62.300 -0.002 0.000 1.037 96 V CB 2.348 34.156 31.823 -0.024 0.000 1.060 96 V HN 0.221 nan 8.190 nan 0.000 0.437 97 A N 2.746 125.537 122.820 -0.048 0.000 2.276 97 A HA 0.781 5.127 4.320 0.042 0.000 0.300 97 A C -1.374 176.084 177.584 -0.209 0.000 1.235 97 A CA -1.512 50.443 52.037 -0.135 0.000 0.867 97 A CB 0.544 19.581 19.000 0.061 0.000 1.137 97 A HN 0.792 nan 8.150 nan 0.000 0.527 98 P HA -0.240 nan 4.420 nan 0.000 0.215 98 P C 1.208 178.310 177.300 -0.331 0.000 1.153 98 P CA 1.596 64.257 63.100 -0.731 0.000 0.853 98 P CB 0.047 30.980 31.700 -1.278 0.000 0.788 99 E N 0.175 120.261 120.200 -0.191 0.000 2.396 99 E HA -0.196 4.179 4.350 0.042 0.000 0.200 99 E C 1.328 177.854 176.600 -0.123 0.000 1.023 99 E CA 1.717 58.050 56.400 -0.113 0.000 0.857 99 E CB -0.868 28.807 29.700 -0.041 0.000 0.775 99 E HN 0.359 nan 8.360 nan 0.000 0.525 100 E N 1.114 121.229 120.200 -0.141 0.000 2.481 100 E HA 0.072 4.447 4.350 0.042 0.000 0.198 100 E C 0.014 176.318 176.600 -0.493 0.000 1.027 100 E CA 0.019 56.256 56.400 -0.272 0.000 0.900 100 E CB -0.311 29.216 29.700 -0.289 0.000 0.993 100 E HN 0.440 nan 8.360 nan 0.000 0.482 101 H N -0.487 118.461 119.070 -0.203 0.000 2.865 101 H HA 0.354 4.936 4.556 0.043 0.000 0.362 101 H C -2.851 172.296 175.328 -0.302 0.000 1.114 101 H CA -2.255 53.666 56.048 -0.213 0.000 1.208 101 H CB 2.397 32.067 29.762 -0.154 0.000 1.727 101 H HN 0.018 nan 8.280 nan 0.000 0.534 102 P HA 0.037 nan 4.420 nan 0.000 0.271 102 P C -0.381 176.695 177.300 -0.373 0.000 1.216 102 P CA -0.267 62.456 63.100 -0.628 0.000 0.776 102 P CB 0.901 31.716 31.700 -1.475 0.000 0.881 103 V N 4.197 124.011 119.914 -0.166 0.000 2.444 103 V HA 0.302 4.447 4.120 0.042 0.000 0.294 103 V C -0.144 176.127 176.094 0.295 0.000 1.022 103 V CA -0.668 61.683 62.300 0.085 0.000 0.850 103 V CB 1.549 33.428 31.823 0.095 0.000 0.992 103 V HN 0.345 nan 8.190 nan 0.000 0.426 104 L N 7.025 128.418 121.223 0.283 0.000 2.280 104 L HA 0.640 5.005 4.340 0.042 0.000 0.287 104 L C -0.690 176.221 176.870 0.068 0.000 1.023 104 L CA 0.367 55.330 54.840 0.205 0.000 0.819 104 L CB 0.756 42.902 42.059 0.145 0.000 1.212 104 L HN 0.522 nan 8.230 nan 0.000 0.420 105 L N 3.389 124.624 121.223 0.020 0.000 2.332 105 L HA 0.728 5.094 4.340 0.042 0.000 0.269 105 L C 0.349 177.250 176.870 0.053 0.000 1.016 105 L CA -0.758 54.135 54.840 0.088 0.000 0.809 105 L CB 2.121 44.305 42.059 0.208 0.000 1.280 105 L HN 0.699 nan 8.230 nan 0.000 0.447 106 T N -1.811 112.800 114.554 0.095 0.000 2.942 106 T HA 0.668 5.044 4.350 0.042 0.000 0.289 106 T C -0.772 173.992 174.700 0.105 0.000 1.044 106 T CA -0.739 61.399 62.100 0.064 0.000 1.023 106 T CB 2.210 71.104 68.868 0.044 0.000 1.123 106 T HN 0.755 nan 8.240 nan 0.000 0.512 107 E N 0.510 120.753 120.200 0.073 0.000 2.393 107 E HA 0.685 5.060 4.350 0.042 0.000 0.273 107 E C -0.821 175.806 176.600 0.046 0.000 0.918 107 E CA -1.626 54.829 56.400 0.092 0.000 0.773 107 E CB 1.796 31.564 29.700 0.112 0.000 1.275 107 E HN 0.861 nan 8.360 nan 0.000 0.451 108 A N 1.825 124.675 122.820 0.051 0.000 2.287 108 A HA 0.558 4.904 4.320 0.042 0.000 0.273 108 A C -2.310 175.233 177.584 -0.068 0.000 1.091 108 A CA -1.430 50.611 52.037 0.007 0.000 0.817 108 A CB -0.227 18.812 19.000 0.066 0.000 1.069 108 A HN 0.510 nan 8.150 nan 0.000 0.492 109 P HA 0.359 nan 4.420 nan 0.000 0.271 109 P C 0.354 177.532 177.300 -0.205 0.000 1.218 109 P CA 1.507 64.436 63.100 -0.285 0.000 0.780 109 P CB 0.459 31.836 31.700 -0.539 0.000 0.901 110 M N -0.246 119.301 119.600 -0.088 0.000 2.537 110 M HA -0.260 4.245 4.480 0.042 0.000 0.205 110 M C 0.028 176.350 176.300 0.037 0.000 0.450 110 M CA 1.099 56.391 55.300 -0.013 0.000 0.553 110 M CB -3.224 29.371 32.600 -0.009 0.000 2.046 110 M HN 0.554 nan 8.290 nan 0.000 0.797 111 N N 1.765 120.498 118.700 0.056 0.000 2.458 111 N HA 0.671 5.436 4.740 0.042 0.000 0.270 111 N C -2.297 173.290 175.510 0.129 0.000 1.102 111 N CA -1.470 51.644 53.050 0.106 0.000 0.967 111 N CB 1.200 39.764 38.487 0.128 0.000 1.078 111 N HN 0.572 nan 8.380 nan 0.000 0.471 112 P HA 0.004 nan 4.420 nan 0.000 0.265 112 P C 0.128 177.535 177.300 0.179 0.000 1.187 112 P CA 0.140 63.324 63.100 0.140 0.000 0.766 112 P CB 0.580 32.370 31.700 0.150 0.000 0.820 113 K N 1.046 121.529 120.400 0.138 0.000 2.280 113 K HA -0.115 4.230 4.320 0.042 0.000 0.202 113 K C 1.966 178.753 176.600 0.312 0.000 1.047 113 K CA 1.756 58.163 56.287 0.200 0.000 0.942 113 K CB -0.183 32.258 32.500 -0.098 0.000 0.739 113 K HN 0.566 nan 8.250 nan 0.000 0.457 114 S N 0.653 116.478 115.700 0.209 0.000 2.395 114 S HA -0.074 4.421 4.470 0.042 0.000 0.225 114 S C 1.637 176.356 174.600 0.198 0.000 1.027 114 S CA 1.041 59.350 58.200 0.182 0.000 0.965 114 S CB -0.275 63.011 63.200 0.143 0.000 0.812 114 S HN 0.212 nan 8.310 nan 0.000 0.482 115 N N 1.768 120.644 118.700 0.293 0.000 2.142 115 N HA 0.037 4.802 4.740 0.042 0.000 0.186 115 N C 1.807 177.554 175.510 0.396 0.000 1.023 115 N CA 1.184 54.517 53.050 0.472 0.000 0.852 115 N CB -0.393 38.408 38.487 0.522 0.000 0.998 115 N HN 0.492 nan 8.380 nan 0.000 0.424 116 R N 1.058 121.756 120.500 0.330 0.000 2.081 116 R HA -0.060 4.306 4.340 0.042 0.000 0.235 116 R C 1.599 178.015 176.300 0.194 0.000 1.131 116 R CA 1.372 57.648 56.100 0.294 0.000 0.960 116 R CB 0.006 30.488 30.300 0.304 0.000 0.856 116 R HN 0.343 nan 8.270 nan 0.000 0.436 117 E N -0.089 120.198 120.200 0.145 0.000 2.072 117 E HA -0.218 4.157 4.350 0.042 0.000 0.191 117 E C 1.908 178.507 176.600 -0.001 0.000 0.985 117 E CA 1.215 57.652 56.400 0.061 0.000 0.801 117 E CB 0.064 29.818 29.700 0.091 0.000 0.750 117 E HN 0.153 nan 8.360 nan 0.000 0.452 118 K N 1.261 121.602 120.400 -0.098 0.000 2.057 118 K HA -0.153 4.192 4.320 0.042 0.000 0.207 118 K C 2.129 178.509 176.600 -0.367 0.000 1.049 118 K CA 1.326 57.389 56.287 -0.373 0.000 0.931 118 K CB -0.144 31.869 32.500 -0.812 0.000 0.714 118 K HN 0.070 nan 8.250 nan 0.000 0.440 119 M N 0.140 119.661 119.600 -0.131 0.000 2.117 119 M HA -0.177 4.328 4.480 0.042 0.000 0.262 119 M C 1.322 177.527 176.300 -0.159 0.000 1.065 119 M CA 2.124 57.516 55.300 0.152 0.000 1.114 119 M CB -0.286 32.614 32.600 0.499 0.000 1.361 119 M HN 0.176 nan 8.290 nan 0.000 0.408 120 T N 0.413 114.875 114.554 -0.153 0.000 2.777 120 T HA -0.230 4.145 4.350 0.042 0.000 0.266 120 T C 1.657 176.167 174.700 -0.316 0.000 1.040 120 T CA 1.839 63.721 62.100 -0.364 0.000 1.141 120 T CB -0.356 68.555 68.868 0.072 0.000 0.868 120 T HN 0.594 nan 8.240 nan 0.000 0.444 121 Q N 0.617 120.349 119.800 -0.112 0.000 2.020 121 Q HA -0.089 4.276 4.340 0.042 0.000 0.202 121 Q C 2.289 178.190 176.000 -0.165 0.000 0.982 121 Q CA 1.504 57.275 55.803 -0.054 0.000 0.838 121 Q CB -0.360 28.384 28.738 0.011 0.000 0.899 121 Q HN 0.523 nan 8.270 nan 0.000 0.423 122 I N 0.286 120.765 120.570 -0.153 0.000 2.208 122 I HA -0.298 3.898 4.170 0.042 0.000 0.245 122 I C 2.415 178.449 176.117 -0.137 0.000 1.097 122 I CA 0.853 62.099 61.300 -0.090 0.000 1.363 122 I CB -0.254 37.823 38.000 0.128 0.000 1.051 122 I HN 0.392 nan 8.210 nan 0.000 0.413 123 M N -0.519 118.887 119.600 -0.325 0.000 2.175 123 M HA -0.161 4.344 4.480 0.042 0.000 0.264 123 M C 2.275 178.262 176.300 -0.523 0.000 1.063 123 M CA 1.962 56.993 55.300 -0.450 0.000 1.119 123 M CB -0.885 31.088 32.600 -1.045 0.000 1.377 123 M HN 0.154 nan 8.290 nan 0.000 0.415 124 F N 0.310 119.949 119.950 -0.517 0.000 2.270 124 F HA -0.025 4.528 4.527 0.043 0.000 0.295 124 F C 2.379 177.969 175.800 -0.350 0.000 1.087 124 F CA 0.969 58.644 58.000 -0.543 0.000 1.365 124 F CB -0.316 37.983 39.000 -1.168 0.000 1.056 124 F HN 0.223 nan 8.300 nan 0.000 0.506 125 E N -1.218 118.903 120.200 -0.132 0.000 2.127 125 E HA -0.051 4.325 4.350 0.042 0.000 0.191 125 E C 1.961 178.504 176.600 -0.095 0.000 0.964 125 E CA 1.270 57.638 56.400 -0.054 0.000 0.832 125 E CB -0.018 29.678 29.700 -0.006 0.000 0.790 125 E HN 0.177 nan 8.360 nan 0.000 0.465 126 T N 0.021 114.464 114.554 -0.185 0.000 2.901 126 T HA 0.014 4.389 4.350 0.042 0.000 0.252 126 T C 0.983 175.457 174.700 -0.376 0.000 1.035 126 T CA 0.673 62.577 62.100 -0.327 0.000 1.142 126 T CB -0.039 68.516 68.868 -0.523 0.000 0.869 126 T HN 0.025 nan 8.240 nan 0.000 0.442 127 F N 1.558 121.496 119.950 -0.020 0.000 2.765 127 F HA 0.379 4.930 4.527 0.040 0.000 0.302 127 F C 1.093 176.806 175.800 -0.145 0.000 1.111 127 F CA -0.621 57.343 58.000 -0.059 0.000 1.359 127 F CB -0.548 38.382 39.000 -0.117 0.000 1.097 127 F HN 0.042 nan 8.300 nan 0.000 0.577 128 N N 1.226 119.918 118.700 -0.013 0.000 2.716 128 N HA -0.166 4.599 4.740 0.042 0.000 0.250 128 N C -0.086 175.386 175.510 -0.062 0.000 1.033 128 N CA 0.830 53.869 53.050 -0.018 0.000 0.727 128 N CB -1.321 37.172 38.487 0.010 0.000 0.950 128 N HN 0.240 nan 8.380 nan 0.000 0.541 129 V N -1.512 118.290 119.914 -0.187 0.000 2.872 129 V HA 0.149 4.294 4.120 0.042 0.000 0.307 129 V C -0.579 175.461 176.094 -0.091 0.000 1.072 129 V CA -0.703 61.451 62.300 -0.243 0.000 1.148 129 V CB 0.819 32.400 31.823 -0.403 0.000 0.954 129 V HN -0.007 nan 8.190 nan 0.000 0.490 130 P HA 0.269 nan 4.420 nan 0.000 0.230 130 P C 0.247 177.608 177.300 0.102 0.000 1.168 130 P CA 1.274 64.387 63.100 0.021 0.000 0.793 130 P CB 0.461 32.114 31.700 -0.078 0.000 0.851 131 A N -0.956 121.856 122.820 -0.013 0.000 2.574 131 A HA 0.674 5.019 4.320 0.042 0.000 0.297 131 A C -1.886 175.758 177.584 0.100 0.000 1.062 131 A CA -0.433 51.643 52.037 0.064 0.000 0.686 131 A CB 1.208 19.984 19.000 -0.374 0.000 1.285 131 A HN 0.015 nan 8.150 nan 0.000 0.403 132 F N 0.753 120.860 119.950 0.263 0.000 2.631 132 F HA 0.798 5.349 4.527 0.041 0.000 0.308 132 F C -1.936 174.225 175.800 0.602 0.000 1.097 132 F CA -0.855 57.281 58.000 0.227 0.000 0.952 132 F CB 1.691 40.502 39.000 -0.316 0.000 1.307 132 F HN 0.725 nan 8.300 nan 0.000 0.450 133 Y N 3.179 123.048 120.300 -0.719 0.000 2.558 133 Y HA 0.674 5.249 4.550 0.042 0.000 0.333 133 Y C -1.839 173.550 175.900 -0.852 0.000 1.125 133 Y CA -0.962 56.791 58.100 -0.577 0.000 1.039 133 Y CB 2.049 40.409 38.460 -0.166 0.000 1.331 133 Y HN 0.500 nan 8.280 nan 0.000 0.456 134 V N 3.328 122.765 119.914 -0.795 0.000 2.588 134 V HA 0.688 4.833 4.120 0.042 0.000 0.304 134 V C -0.707 175.244 176.094 -0.239 0.000 1.042 134 V CA -0.701 61.370 62.300 -0.382 0.000 0.877 134 V CB 1.672 33.373 31.823 -0.203 0.000 0.996 134 V HN 0.748 nan 8.190 nan 0.000 0.425 135 S N 4.292 119.963 115.700 -0.048 0.000 2.526 135 S HA 0.646 5.141 4.470 0.042 0.000 0.293 135 S C -0.419 174.165 174.600 -0.027 0.000 1.092 135 S CA -0.558 57.642 58.200 -0.001 0.000 0.980 135 S CB 1.587 64.809 63.200 0.037 0.000 1.048 135 S HN 0.523 nan 8.310 nan 0.000 0.483 136 I N 3.392 123.933 120.570 -0.049 0.000 2.533 136 I HA 0.051 4.247 4.170 0.042 0.000 0.284 136 I C 1.698 177.767 176.117 -0.080 0.000 1.109 136 I CA 0.500 61.763 61.300 -0.062 0.000 1.412 136 I CB 0.357 38.302 38.000 -0.091 0.000 1.396 136 I HN 0.833 nan 8.210 nan 0.000 0.543 137 Q N 5.254 125.022 119.800 -0.054 0.000 2.045 137 Q HA -0.235 4.131 4.340 0.042 0.000 0.206 137 Q C 2.218 178.171 176.000 -0.078 0.000 0.991 137 Q CA 2.535 58.311 55.803 -0.046 0.000 0.851 137 Q CB -0.084 28.649 28.738 -0.008 0.000 0.911 137 Q HN 0.880 nan 8.270 nan 0.000 0.418 138 A N 0.217 122.983 122.820 -0.091 0.000 1.917 138 A HA -0.201 4.144 4.320 0.042 0.000 0.219 138 A C 2.331 179.805 177.584 -0.183 0.000 1.182 138 A CA 1.806 53.778 52.037 -0.109 0.000 0.633 138 A CB -0.834 18.103 19.000 -0.105 0.000 0.819 138 A HN 0.254 nan 8.150 nan 0.000 0.448 139 V N -0.047 119.719 119.914 -0.247 0.000 2.427 139 V HA -0.220 3.926 4.120 0.042 0.000 0.248 139 V C 2.508 178.286 176.094 -0.527 0.000 1.051 139 V CA 1.721 63.752 62.300 -0.448 0.000 1.048 139 V CB -0.734 30.805 31.823 -0.473 0.000 0.666 139 V HN 0.565 nan 8.190 nan 0.000 0.456 140 L N -0.303 120.753 121.223 -0.278 0.000 2.046 140 L HA -0.143 4.223 4.340 0.042 0.000 0.208 140 L C 2.658 179.463 176.870 -0.108 0.000 1.077 140 L CA 1.583 56.331 54.840 -0.154 0.000 0.747 140 L CB -0.659 41.340 42.059 -0.100 0.000 0.896 140 L HN 0.301 nan 8.230 nan 0.000 0.432 141 S N 0.087 115.726 115.700 -0.102 0.000 2.368 141 S HA -0.185 4.310 4.470 0.042 0.000 0.225 141 S C 1.857 176.416 174.600 -0.069 0.000 1.030 141 S CA 1.236 59.404 58.200 -0.054 0.000 0.999 141 S CB -0.285 62.890 63.200 -0.041 0.000 0.844 141 S HN 0.216 nan 8.310 nan 0.000 0.459 142 L N 0.580 121.710 121.223 -0.154 0.000 2.017 142 L HA -0.074 4.291 4.340 0.042 0.000 0.208 142 L C 1.958 178.801 176.870 -0.044 0.000 1.073 142 L CA 1.767 56.523 54.840 -0.140 0.000 0.745 142 L CB -0.756 41.158 42.059 -0.242 0.000 0.894 142 L HN 0.244 nan 8.230 nan 0.000 0.432 143 Y N -0.176 120.070 120.300 -0.090 0.000 2.165 143 Y HA -0.221 4.354 4.550 0.042 0.000 0.286 143 Y C 3.014 178.868 175.900 -0.076 0.000 1.155 143 Y CA 1.081 59.121 58.100 -0.100 0.000 1.164 143 Y CB -1.533 36.845 38.460 -0.137 0.000 0.978 143 Y HN 0.462 nan 8.280 nan 0.000 0.513 144 S N -0.842 114.916 115.700 0.097 0.000 2.442 144 S HA -0.138 4.358 4.470 0.042 0.000 0.236 144 S C 1.877 176.502 174.600 0.042 0.000 1.007 144 S CA 0.989 59.221 58.200 0.053 0.000 0.965 144 S CB -0.829 62.400 63.200 0.047 0.000 0.773 144 S HN 0.449 nan 8.310 nan 0.000 0.504 145 S N 0.403 116.125 115.700 0.037 0.000 2.593 145 S HA 0.435 4.931 4.470 0.042 0.000 0.217 145 S C 1.383 176.000 174.600 0.029 0.000 0.966 145 S CA 0.316 58.532 58.200 0.027 0.000 0.914 145 S CB -0.722 62.487 63.200 0.015 0.000 0.776 145 S HN 1.548 nan 8.310 nan 0.000 0.523 146 G N 1.271 110.094 108.800 0.038 0.000 2.198 146 G HA2 -0.236 3.749 3.960 0.042 0.000 0.257 146 G HA3 -0.236 3.749 3.960 0.042 0.000 0.257 146 G C -0.118 174.800 174.900 0.030 0.000 1.042 146 G CA 0.028 45.145 45.100 0.027 0.000 0.791 146 G HN 0.691 nan 8.290 nan 0.000 0.502 147 R N -1.613 118.918 120.500 0.052 0.000 2.808 147 R HA 0.722 5.088 4.340 0.042 0.000 0.272 147 R C 1.084 177.429 176.300 0.074 0.000 0.995 147 R CA -0.331 55.792 56.100 0.038 0.000 0.917 147 R CB 1.175 31.485 30.300 0.016 0.000 1.217 147 R HN 0.287 nan 8.270 nan 0.000 0.471 148 T N -3.567 111.005 114.554 0.030 0.000 2.971 148 T HA 0.144 4.519 4.350 0.042 0.000 0.252 148 T C 0.470 175.129 174.700 -0.067 0.000 1.022 148 T CA 0.197 62.313 62.100 0.026 0.000 0.980 148 T CB 0.473 69.333 68.868 -0.013 0.000 1.044 148 T HN 0.402 nan 8.240 nan 0.000 0.501 149 T N 0.957 115.475 114.554 -0.060 0.000 2.886 149 T HA 0.733 5.109 4.350 0.042 0.000 0.292 149 T C -0.243 174.457 174.700 -0.001 0.000 1.012 149 T CA -0.243 61.829 62.100 -0.046 0.000 0.982 149 T CB 1.696 70.534 68.868 -0.050 0.000 1.018 149 T HN 0.709 nan 8.240 nan 0.000 0.451 150 G N 1.253 110.057 108.800 0.007 0.000 2.316 150 G HA2 0.460 4.445 3.960 0.042 0.000 0.296 150 G HA3 0.460 4.445 3.960 0.042 0.000 0.296 150 G C -2.150 172.738 174.900 -0.020 0.000 1.399 150 G CA -0.817 44.284 45.100 0.001 0.000 0.833 150 G HN 0.852 nan 8.290 nan 0.000 0.565 151 I N 0.851 121.404 120.570 -0.029 0.000 2.389 151 I HA 0.629 4.825 4.170 0.042 0.000 0.288 151 I C -0.636 175.456 176.117 -0.041 0.000 0.999 151 I CA -1.016 60.255 61.300 -0.048 0.000 1.129 151 I CB 1.522 39.478 38.000 -0.073 0.000 1.288 151 I HN 0.312 nan 8.210 nan 0.000 0.444 152 V N 8.085 127.970 119.914 -0.049 0.000 2.407 152 V HA 0.268 4.413 4.120 0.042 0.000 0.278 152 V C -0.196 175.883 176.094 -0.026 0.000 1.037 152 V CA -0.611 61.665 62.300 -0.040 0.000 0.900 152 V CB 1.400 33.189 31.823 -0.058 0.000 0.983 152 V HN 0.529 nan 8.190 nan 0.000 0.459 153 L N 4.997 126.210 121.223 -0.017 0.000 2.264 153 L HA 0.541 4.906 4.340 0.042 0.000 0.287 153 L C -0.320 176.546 176.870 -0.007 0.000 1.039 153 L CA 0.294 55.125 54.840 -0.015 0.000 0.829 153 L CB 0.916 42.962 42.059 -0.022 0.000 1.211 153 L HN 0.626 nan 8.230 nan 0.000 0.427 154 D N 3.125 123.531 120.400 0.009 0.000 2.454 154 D HA 0.211 4.877 4.640 0.042 0.000 0.225 154 D C -1.147 175.161 176.300 0.014 0.000 1.081 154 D CA 0.088 54.099 54.000 0.018 0.000 0.864 154 D CB 1.321 42.144 40.800 0.038 0.000 1.040 154 D HN 0.443 nan 8.370 nan 0.000 0.517 155 S N 2.447 118.144 115.700 -0.005 0.000 2.498 155 S HA 0.687 5.182 4.470 0.042 0.000 0.324 155 S C 0.322 174.915 174.600 -0.010 0.000 1.071 155 S CA -0.518 57.672 58.200 -0.016 0.000 1.113 155 S CB 0.837 64.023 63.200 -0.024 0.000 0.976 155 S HN 0.532 nan 8.310 nan 0.000 0.462 156 G N 3.032 111.830 108.800 -0.003 0.000 3.410 156 G HA2 0.237 4.222 3.960 0.042 0.000 0.189 156 G HA3 0.237 4.222 3.960 0.042 0.000 0.189 156 G C 0.175 175.068 174.900 -0.012 0.000 1.404 156 G CA -0.068 45.029 45.100 -0.006 0.000 0.898 156 G HN 0.603 nan 8.290 nan 0.000 0.650 157 D N -1.596 118.795 120.400 -0.014 0.000 2.323 157 D HA 0.153 4.818 4.640 0.042 0.000 0.218 157 D C 2.252 178.536 176.300 -0.027 0.000 0.973 157 D CA 1.276 55.259 54.000 -0.028 0.000 0.890 157 D CB 0.199 40.973 40.800 -0.042 0.000 1.011 157 D HN 0.346 nan 8.370 nan 0.000 0.499 158 G N -0.882 107.915 108.800 -0.006 0.000 2.651 158 G HA2 0.059 4.044 3.960 0.042 0.000 0.207 158 G HA3 0.059 4.044 3.960 0.042 0.000 0.207 158 G C 0.052 175.075 174.900 0.205 0.000 1.131 158 G CA -0.126 44.999 45.100 0.042 0.000 0.816 158 G HN 0.318 nan 8.290 nan 0.000 0.534 159 N N -0.223 118.534 118.700 0.095 0.000 2.235 159 N HA 0.440 5.205 4.740 0.042 0.000 0.293 159 N C -1.574 173.861 175.510 -0.123 0.000 1.083 159 N CA -0.611 52.415 53.050 -0.040 0.000 0.801 159 N CB 1.472 39.933 38.487 -0.042 0.000 1.559 159 N HN -0.191 nan 8.380 nan 0.000 0.472 160 T N 1.147 115.556 114.554 -0.243 0.000 2.756 160 T HA 0.370 4.745 4.350 0.042 0.000 0.290 160 T C -0.964 173.555 174.700 -0.302 0.000 0.985 160 T CA -0.204 61.783 62.100 -0.188 0.000 0.955 160 T CB -0.077 68.701 68.868 -0.150 0.000 0.930 160 T HN 0.520 nan 8.240 nan 0.000 0.451 161 H N 0.352 119.393 119.070 -0.050 0.000 2.679 161 H HA 0.706 5.288 4.556 0.042 0.000 0.367 161 H C -0.769 174.523 175.328 -0.060 0.000 1.162 161 H CA -0.821 55.195 56.048 -0.054 0.000 1.181 161 H CB 1.643 31.379 29.762 -0.043 0.000 1.693 161 H HN 0.312 nan 8.280 nan 0.000 0.538 162 V N 3.095 123.059 119.914 0.083 0.000 2.444 162 V HA 0.305 4.450 4.120 0.042 0.000 0.294 162 V C -0.840 175.246 176.094 -0.012 0.000 1.022 162 V CA -0.667 61.636 62.300 0.005 0.000 0.850 162 V CB 1.640 33.444 31.823 -0.031 0.000 0.992 162 V HN 0.457 nan 8.190 nan 0.000 0.426 163 V N 7.560 127.452 119.914 -0.037 0.000 2.380 163 V HA 0.401 4.546 4.120 0.042 0.000 0.286 163 V C -2.551 173.499 176.094 -0.074 0.000 1.015 163 V CA -1.880 60.380 62.300 -0.066 0.000 0.834 163 V CB 1.987 33.761 31.823 -0.080 0.000 1.009 163 V HN 0.712 nan 8.190 nan 0.000 0.428 164 P HA 0.516 nan 4.420 nan 0.000 0.281 164 P C -0.780 176.503 177.300 -0.029 0.000 1.252 164 P CA -0.108 62.953 63.100 -0.064 0.000 0.778 164 P CB 0.911 32.554 31.700 -0.095 0.000 0.895 165 I N 3.523 124.090 120.570 -0.005 0.000 2.499 165 I HA 0.332 4.528 4.170 0.042 0.000 0.288 165 I C -0.986 175.186 176.117 0.092 0.000 1.048 165 I CA -0.891 60.415 61.300 0.009 0.000 1.062 165 I CB 1.773 39.715 38.000 -0.097 0.000 1.238 165 I HN 0.271 nan 8.210 nan 0.000 0.426 166 Y N 5.880 126.202 120.300 0.038 0.000 2.341 166 Y HA 0.607 5.182 4.550 0.042 0.000 0.338 166 Y C 0.749 176.722 175.900 0.123 0.000 0.965 166 Y CA -0.746 57.395 58.100 0.067 0.000 1.108 166 Y CB 1.816 40.322 38.460 0.077 0.000 1.180 166 Y HN 0.757 nan 8.280 nan 0.000 0.458 167 A N 4.011 126.454 122.820 -0.628 0.000 2.748 167 A HA -0.042 4.304 4.320 0.042 0.000 0.297 167 A C 1.610 179.155 177.584 -0.065 0.000 1.508 167 A CA 1.867 53.675 52.037 -0.381 0.000 0.799 167 A CB -2.078 16.650 19.000 -0.453 0.000 1.011 167 A HN 2.383 nan 8.150 nan 0.000 0.500 168 G N -3.808 104.924 108.800 -0.113 0.000 2.213 168 G HA2 -0.156 3.829 3.960 0.042 0.000 0.236 168 G HA3 -0.156 3.829 3.960 0.042 0.000 0.236 168 G C -0.027 174.519 174.900 -0.590 0.000 0.991 168 G CA 0.294 45.240 45.100 -0.257 0.000 0.629 168 G HN 1.335 nan 8.290 nan 0.000 0.517 169 F N 2.439 122.342 119.950 -0.079 0.000 2.458 169 F HA 0.646 5.199 4.527 0.042 0.000 0.336 169 F C 0.971 176.737 175.800 -0.057 0.000 1.114 169 F CA -0.369 57.568 58.000 -0.105 0.000 0.987 169 F CB 1.980 40.938 39.000 -0.070 0.000 1.130 169 F HN 0.242 nan 8.300 nan 0.000 0.458 170 S N 2.595 118.311 115.700 0.027 0.000 2.603 170 S HA 0.562 5.057 4.470 0.042 0.000 0.268 170 S C -0.696 173.964 174.600 0.100 0.000 1.317 170 S CA -0.724 57.487 58.200 0.018 0.000 1.012 170 S CB 0.876 64.046 63.200 -0.049 0.000 0.926 170 S HN 0.398 nan 8.310 nan 0.000 0.539 171 L N 3.183 124.443 121.223 0.062 0.000 2.321 171 L HA 0.410 4.775 4.340 0.042 0.000 0.272 171 L C -1.530 175.337 176.870 -0.005 0.000 1.050 171 L CA -2.221 52.676 54.840 0.095 0.000 0.893 171 L CB 0.477 42.570 42.059 0.057 0.000 1.272 171 L HN 0.477 nan 8.230 nan 0.000 0.435 172 P HA -0.236 nan 4.420 nan 0.000 0.216 172 P C 1.498 178.805 177.300 0.011 0.000 1.153 172 P CA 1.589 64.714 63.100 0.043 0.000 0.858 172 P CB -0.131 31.629 31.700 0.099 0.000 0.789 173 H N -0.105 118.976 119.070 0.017 0.000 2.457 173 H HA 0.066 4.647 4.556 0.043 0.000 0.297 173 H C 1.267 176.590 175.328 -0.008 0.000 1.092 173 H CA 1.650 57.701 56.048 0.005 0.000 1.309 173 H CB -0.692 29.072 29.762 0.003 0.000 1.382 173 H HN 0.107 nan 8.280 nan 0.000 0.535 174 A N 1.078 123.466 122.820 -0.719 0.000 2.348 174 A HA 0.297 4.642 4.320 0.042 0.000 0.224 174 A C 1.013 178.457 177.584 -0.234 0.000 1.227 174 A CA -0.518 51.216 52.037 -0.504 0.000 0.885 174 A CB -0.122 18.505 19.000 -0.622 0.000 0.933 174 A HN 0.246 nan 8.150 nan 0.000 0.506 175 I N 1.507 121.980 120.570 -0.162 0.000 2.533 175 I HA 0.146 4.342 4.170 0.042 0.000 0.284 175 I C -0.419 175.679 176.117 -0.031 0.000 1.109 175 I CA 0.549 61.799 61.300 -0.083 0.000 1.412 175 I CB 0.689 38.645 38.000 -0.073 0.000 1.396 175 I HN 0.183 nan 8.210 nan 0.000 0.543 176 L N 6.997 128.219 121.223 -0.002 0.000 2.341 176 L HA 0.634 5.000 4.340 0.042 0.000 0.267 176 L C -0.207 176.703 176.870 0.066 0.000 1.009 176 L CA -0.865 53.983 54.840 0.014 0.000 0.819 176 L CB 2.130 44.171 42.059 -0.030 0.000 1.323 176 L HN 0.555 nan 8.230 nan 0.000 0.425 177 R N 1.665 122.174 120.500 0.014 0.000 2.740 177 R HA 0.727 5.092 4.340 0.042 0.000 0.282 177 R C -1.663 174.536 176.300 -0.168 0.000 0.969 177 R CA -0.644 55.378 56.100 -0.131 0.000 0.918 177 R CB 1.789 31.996 30.300 -0.154 0.000 1.175 177 R HN 0.527 nan 8.270 nan 0.000 0.464 178 I N 2.932 123.367 120.570 -0.226 0.000 2.389 178 I HA 0.181 4.377 4.170 0.042 0.000 0.288 178 I C -0.652 175.340 176.117 -0.209 0.000 0.999 178 I CA -0.408 60.784 61.300 -0.180 0.000 1.129 178 I CB 1.990 39.891 38.000 -0.164 0.000 1.288 178 I HN 0.579 nan 8.210 nan 0.000 0.444 179 D N 7.032 127.322 120.400 -0.182 0.000 3.032 179 D HA 0.327 4.992 4.640 0.042 0.000 0.241 179 D C -0.888 175.335 176.300 -0.129 0.000 1.196 179 D CA 0.277 54.163 54.000 -0.190 0.000 0.927 179 D CB -0.305 40.385 40.800 -0.183 0.000 1.129 179 D HN 0.295 nan 8.370 nan 0.000 0.458 180 L N -2.468 118.684 121.223 -0.118 0.000 2.505 180 L HA 0.939 5.304 4.340 0.042 0.000 0.259 180 L C -0.961 175.868 176.870 -0.068 0.000 0.952 180 L CA -1.139 53.652 54.840 -0.080 0.000 0.840 180 L CB 1.531 43.531 42.059 -0.099 0.000 1.358 180 L HN -0.137 nan 8.230 nan 0.000 0.409 181 A N 1.621 124.423 122.820 -0.029 0.000 2.765 181 A HA 0.810 5.156 4.320 0.042 0.000 0.305 181 A C 0.917 178.509 177.584 0.014 0.000 1.229 181 A CA -0.124 51.906 52.037 -0.013 0.000 0.653 181 A CB 0.035 19.030 19.000 -0.007 0.000 1.375 181 A HN 1.328 nan 8.150 nan 0.000 0.540 182 G N 0.097 108.907 108.800 0.017 0.000 2.513 182 G HA2 -0.294 3.691 3.960 0.042 0.000 0.219 182 G HA3 -0.294 3.691 3.960 0.042 0.000 0.219 182 G C 1.384 176.293 174.900 0.015 0.000 1.160 182 G CA 1.793 46.908 45.100 0.026 0.000 0.767 182 G HN 1.024 nan 8.290 nan 0.000 0.571 183 R N 0.764 121.255 120.500 -0.015 0.000 2.115 183 R HA 0.074 4.440 4.340 0.042 0.000 0.230 183 R C 1.856 178.150 176.300 -0.009 0.000 1.111 183 R CA 1.825 57.905 56.100 -0.033 0.000 0.976 183 R CB -0.775 29.477 30.300 -0.080 0.000 0.870 183 R HN 0.315 nan 8.270 nan 0.000 0.445 184 D N 1.201 121.602 120.400 0.002 0.000 2.144 184 D HA -0.081 4.584 4.640 0.042 0.000 0.200 184 D C 1.852 178.187 176.300 0.059 0.000 0.978 184 D CA 1.210 55.218 54.000 0.013 0.000 0.833 184 D CB -0.070 40.723 40.800 -0.011 0.000 0.961 184 D HN 0.152 nan 8.370 nan 0.000 0.470 185 L N 0.414 121.682 121.223 0.076 0.000 2.093 185 L HA -0.121 4.245 4.340 0.042 0.000 0.208 185 L C 2.295 179.231 176.870 0.109 0.000 1.085 185 L CA 1.129 56.050 54.840 0.135 0.000 0.755 185 L CB -0.736 41.427 42.059 0.173 0.000 0.904 185 L HN 0.101 nan 8.230 nan 0.000 0.435 186 T N -0.729 113.860 114.554 0.058 0.000 2.746 186 T HA -0.163 4.212 4.350 0.042 0.000 0.267 186 T C 1.423 176.118 174.700 -0.008 0.000 1.039 186 T CA 1.493 63.594 62.100 0.002 0.000 1.142 186 T CB -0.189 68.668 68.868 -0.019 0.000 0.866 186 T HN 0.304 nan 8.240 nan 0.000 0.444 187 D N -0.075 120.341 120.400 0.026 0.000 2.144 187 D HA -0.047 4.619 4.640 0.042 0.000 0.200 187 D C 1.664 178.017 176.300 0.089 0.000 0.978 187 D CA 0.740 54.763 54.000 0.038 0.000 0.833 187 D CB -0.330 40.491 40.800 0.036 0.000 0.961 187 D HN 0.374 nan 8.370 nan 0.000 0.470 188 Y N 1.342 121.622 120.300 -0.033 0.000 2.220 188 Y HA -0.086 4.488 4.550 0.040 0.000 0.291 188 Y C 2.023 177.897 175.900 -0.043 0.000 1.129 188 Y CA 0.693 58.773 58.100 -0.032 0.000 1.161 188 Y CB -0.596 37.842 38.460 -0.036 0.000 0.997 188 Y HN -0.066 nan 8.280 nan 0.000 0.522 189 L N 0.177 121.293 121.223 -0.178 0.000 2.131 189 L HA -0.171 4.194 4.340 0.042 0.000 0.210 189 L C 2.360 179.082 176.870 -0.247 0.000 1.092 189 L CA 1.901 56.563 54.840 -0.296 0.000 0.759 189 L CB -0.772 41.162 42.059 -0.208 0.000 0.903 189 L HN 0.380 nan 8.230 nan 0.000 0.435 190 M N -0.729 118.777 119.600 -0.156 0.000 2.229 190 M HA -0.181 4.324 4.480 0.042 0.000 0.264 190 M C 2.278 178.575 176.300 -0.005 0.000 1.063 190 M CA 1.980 57.221 55.300 -0.097 0.000 1.114 190 M CB -0.133 32.449 32.600 -0.031 0.000 1.387 190 M HN 0.365 nan 8.290 nan 0.000 0.420 191 K N 1.241 121.621 120.400 -0.034 0.000 1.974 191 K HA -0.104 4.241 4.320 0.042 0.000 0.211 191 K C 1.525 178.104 176.600 -0.035 0.000 1.039 191 K CA 1.670 57.958 56.287 0.002 0.000 0.947 191 K CB -1.938 30.590 32.500 0.047 0.000 0.735 191 K HN 0.722 nan 8.250 nan 0.000 0.441 192 I N -1.345 119.125 120.570 -0.168 0.000 2.502 192 I HA -0.163 4.033 4.170 0.042 0.000 0.258 192 I C 2.264 178.339 176.117 -0.071 0.000 1.172 192 I CA 1.433 62.636 61.300 -0.161 0.000 1.430 192 I CB -0.288 37.508 38.000 -0.340 0.000 1.086 192 I HN 0.194 nan 8.210 nan 0.000 0.440 193 L N 0.195 121.385 121.223 -0.055 0.000 2.240 193 L HA -0.028 4.337 4.340 0.042 0.000 0.211 193 L C 2.500 179.535 176.870 0.274 0.000 1.106 193 L CA 0.712 55.574 54.840 0.037 0.000 0.793 193 L CB -0.158 41.850 42.059 -0.085 0.000 0.927 193 L HN 0.245 nan 8.230 nan 0.000 0.446 194 S N -0.486 115.337 115.700 0.205 0.000 2.470 194 S HA -0.082 4.414 4.470 0.042 0.000 0.225 194 S C 2.065 176.745 174.600 0.133 0.000 1.006 194 S CA 1.062 59.385 58.200 0.205 0.000 0.934 194 S CB 0.109 63.394 63.200 0.140 0.000 0.778 194 S HN 0.582 nan 8.310 nan 0.000 0.517 195 E N 1.384 121.644 120.200 0.100 0.000 2.216 195 E HA 0.059 4.435 4.350 0.042 0.000 0.192 195 E C 1.751 178.393 176.600 0.069 0.000 0.988 195 E CA 0.674 57.110 56.400 0.061 0.000 0.834 195 E CB -0.518 29.203 29.700 0.036 0.000 0.772 195 E HN 0.477 nan 8.360 nan 0.000 0.479 196 R N -0.897 119.686 120.500 0.138 0.000 2.235 196 R HA 0.085 4.450 4.340 0.042 0.000 0.213 196 R C 0.926 177.257 176.300 0.051 0.000 1.059 196 R CA 0.904 57.103 56.100 0.165 0.000 0.997 196 R CB 0.016 30.525 30.300 0.349 0.000 0.884 196 R HN 0.547 nan 8.270 nan 0.000 0.462 197 G N -1.069 107.740 108.800 0.015 0.000 2.327 197 G HA2 -0.200 3.785 3.960 0.042 0.000 0.159 197 G HA3 -0.200 3.785 3.960 0.042 0.000 0.159 197 G C -0.853 173.776 174.900 -0.452 0.000 1.056 197 G CA -0.472 44.509 45.100 -0.198 0.000 0.751 197 G HN 0.217 nan 8.290 nan 0.000 0.488 198 Y N -0.386 119.897 120.300 -0.029 0.000 2.790 198 Y HA 0.822 5.397 4.550 0.041 0.000 0.323 198 Y C 0.558 176.362 175.900 -0.160 0.000 1.230 198 Y CA -0.588 57.437 58.100 -0.124 0.000 1.121 198 Y CB 2.029 40.425 38.460 -0.107 0.000 1.328 198 Y HN 0.725 nan 8.280 nan 0.000 0.514 199 S N 0.389 115.988 115.700 -0.168 0.000 2.649 199 S HA 0.715 5.211 4.470 0.042 0.000 0.274 199 S C -1.817 172.529 174.600 -0.423 0.000 1.176 199 S CA -0.638 57.462 58.200 -0.166 0.000 0.988 199 S CB 0.019 63.156 63.200 -0.105 0.000 1.071 199 S HN 0.397 nan 8.310 nan 0.000 0.478 200 F N 2.522 122.505 119.950 0.055 0.000 2.612 200 F HA 0.572 5.121 4.527 0.036 0.000 0.332 200 F C 1.037 176.849 175.800 0.020 0.000 1.167 200 F CA -0.528 57.489 58.000 0.028 0.000 0.970 200 F CB 2.448 41.445 39.000 -0.004 0.000 1.234 200 F HN 0.812 nan 8.300 nan 0.000 0.453 201 S N -1.324 114.468 115.700 0.154 0.000 2.612 201 S HA 0.097 4.592 4.470 0.042 0.000 0.278 201 S C 0.648 175.294 174.600 0.077 0.000 1.082 201 S CA 0.307 58.566 58.200 0.098 0.000 1.185 201 S CB 0.006 63.243 63.200 0.061 0.000 1.077 201 S HN 0.524 nan 8.310 nan 0.000 0.585 202 T N 0.394 114.996 114.554 0.080 0.000 2.770 202 T HA 0.408 4.783 4.350 0.042 0.000 0.281 202 T C 1.227 175.969 174.700 0.070 0.000 0.981 202 T CA 0.500 62.638 62.100 0.063 0.000 0.955 202 T CB 0.291 69.191 68.868 0.054 0.000 1.060 202 T HN 0.023 nan 8.240 nan 0.000 0.531 203 T N 0.809 115.398 114.554 0.057 0.000 2.777 203 T HA 0.049 4.425 4.350 0.042 0.000 0.266 203 T C 2.389 177.126 174.700 0.061 0.000 1.040 203 T CA 1.243 63.376 62.100 0.055 0.000 1.141 203 T CB -0.883 68.016 68.868 0.050 0.000 0.868 203 T HN 0.765 nan 8.240 nan 0.000 0.444 204 A N 1.453 124.312 122.820 0.064 0.000 1.902 204 A HA -0.117 4.228 4.320 0.042 0.000 0.217 204 A C 2.186 179.835 177.584 0.109 0.000 1.181 204 A CA 1.608 53.689 52.037 0.073 0.000 0.623 204 A CB -0.510 18.529 19.000 0.065 0.000 0.818 204 A HN 0.535 nan 8.150 nan 0.000 0.443 205 E N -0.998 119.288 120.200 0.143 0.000 2.106 205 E HA -0.144 4.232 4.350 0.042 0.000 0.192 205 E C 2.286 179.007 176.600 0.202 0.000 0.984 205 E CA 0.871 57.430 56.400 0.265 0.000 0.806 205 E CB -0.098 29.770 29.700 0.280 0.000 0.750 205 E HN 0.556 nan 8.360 nan 0.000 0.458 206 R N 0.671 121.235 120.500 0.106 0.000 2.148 206 R HA -0.124 4.241 4.340 0.042 0.000 0.227 206 R C 1.693 177.978 176.300 -0.025 0.000 1.103 206 R CA 0.938 57.050 56.100 0.020 0.000 0.983 206 R CB 0.215 30.530 30.300 0.025 0.000 0.874 206 R HN 0.036 nan 8.270 nan 0.000 0.451 207 E N 0.431 120.640 120.200 0.014 0.000 2.208 207 E HA -0.137 4.238 4.350 0.042 0.000 0.193 207 E C 1.899 178.492 176.600 -0.013 0.000 0.988 207 E CA 0.778 57.182 56.400 0.006 0.000 0.828 207 E CB -0.026 29.696 29.700 0.036 0.000 0.763 207 E HN 0.449 nan 8.360 nan 0.000 0.478 208 I N 0.282 120.851 120.570 -0.002 0.000 2.202 208 I HA -0.228 3.967 4.170 0.042 0.000 0.242 208 I C 2.263 178.216 176.117 -0.274 0.000 1.091 208 I CA 0.673 61.963 61.300 -0.017 0.000 1.368 208 I CB -0.121 37.959 38.000 0.134 0.000 1.058 208 I HN -0.065 nan 8.210 nan 0.000 0.410 209 V N 0.674 120.337 119.914 -0.417 0.000 2.343 209 V HA -0.295 3.850 4.120 0.042 0.000 0.247 209 V C 2.583 178.500 176.094 -0.295 0.000 1.051 209 V CA 1.850 63.837 62.300 -0.523 0.000 1.036 209 V CB -0.810 30.712 31.823 -0.502 0.000 0.654 209 V HN 0.398 nan 8.190 nan 0.000 0.451 210 R N 0.006 120.401 120.500 -0.176 0.000 2.091 210 R HA -0.237 4.128 4.340 0.042 0.000 0.238 210 R C 2.157 178.396 176.300 -0.102 0.000 1.136 210 R CA 2.277 58.315 56.100 -0.104 0.000 0.959 210 R CB -0.402 29.863 30.300 -0.059 0.000 0.856 210 R HN 0.598 nan 8.270 nan 0.000 0.437 211 D N -0.059 120.282 120.400 -0.098 0.000 2.117 211 D HA -0.123 4.543 4.640 0.042 0.000 0.197 211 D C 1.852 178.073 176.300 -0.132 0.000 0.987 211 D CA 1.122 55.090 54.000 -0.053 0.000 0.829 211 D CB 0.021 40.854 40.800 0.055 0.000 0.961 211 D HN 0.258 nan 8.370 nan 0.000 0.460 212 I N 0.234 120.598 120.570 -0.344 0.000 2.226 212 I HA -0.232 3.963 4.170 0.042 0.000 0.245 212 I C 2.433 178.424 176.117 -0.210 0.000 1.100 212 I CA 1.026 62.038 61.300 -0.480 0.000 1.374 212 I CB -0.214 37.358 38.000 -0.713 0.000 1.057 212 I HN 0.049 nan 8.210 nan 0.000 0.413 213 K N 1.284 121.596 120.400 -0.148 0.000 2.026 213 K HA -0.217 4.128 4.320 0.042 0.000 0.208 213 K C 1.755 178.393 176.600 0.064 0.000 1.048 213 K CA 1.782 58.075 56.287 0.010 0.000 0.929 213 K CB -0.078 32.438 32.500 0.027 0.000 0.713 213 K HN 0.357 nan 8.250 nan 0.000 0.439 214 E N -0.301 119.878 120.200 -0.035 0.000 2.427 214 E HA -0.067 4.308 4.350 0.042 0.000 0.196 214 E C 1.521 178.107 176.600 -0.024 0.000 1.028 214 E CA 0.461 56.816 56.400 -0.076 0.000 0.864 214 E CB 0.359 30.005 29.700 -0.090 0.000 0.813 214 E HN 0.216 nan 8.360 nan 0.000 0.514 215 K N -0.219 120.186 120.400 0.009 0.000 2.387 215 K HA 0.188 4.533 4.320 0.042 0.000 0.197 215 K C 1.726 178.370 176.600 0.073 0.000 1.127 215 K CA 0.354 56.668 56.287 0.044 0.000 0.950 215 K CB 0.764 33.311 32.500 0.080 0.000 1.017 215 K HN 0.120 nan 8.250 nan 0.000 0.519 216 L N -0.034 121.231 121.223 0.069 0.000 2.749 216 L HA 0.224 4.589 4.340 0.042 0.000 0.242 216 L C 0.735 177.722 176.870 0.195 0.000 1.103 216 L CA -0.242 54.660 54.840 0.103 0.000 0.906 216 L CB 0.550 42.637 42.059 0.047 0.000 1.228 216 L HN -0.080 nan 8.230 nan 0.000 0.517 217 C N 1.026 120.448 119.300 0.202 0.000 2.700 217 C HA 0.278 4.763 4.460 0.042 0.000 0.397 217 C C 0.117 175.372 174.990 0.442 0.000 1.301 217 C CA -0.166 59.005 59.018 0.255 0.000 2.219 217 C CB -0.489 27.414 27.740 0.271 0.000 2.699 217 C HN 0.399 nan 8.230 nan 0.000 0.669 218 Y N -1.228 119.178 120.300 0.176 0.000 2.689 218 Y HA 0.701 5.276 4.550 0.042 0.000 0.333 218 Y C -1.237 174.745 175.900 0.137 0.000 1.208 218 Y CA -1.431 56.788 58.100 0.199 0.000 1.055 218 Y CB 0.413 38.974 38.460 0.168 0.000 1.304 218 Y HN 0.266 nan 8.280 nan 0.000 0.455 219 V N 2.419 122.465 119.914 0.220 0.000 2.398 219 V HA 0.746 4.892 4.120 0.042 0.000 0.286 219 V C 0.218 176.364 176.094 0.086 0.000 1.026 219 V CA -0.492 61.846 62.300 0.063 0.000 0.868 219 V CB 0.900 32.808 31.823 0.141 0.000 0.982 219 V HN 1.052 nan 8.190 nan 0.000 0.443 220 A N 4.382 127.162 122.820 -0.068 0.000 2.454 220 A HA 0.374 4.719 4.320 0.042 0.000 0.260 220 A C 0.947 178.471 177.584 -0.100 0.000 1.106 220 A CA -0.231 51.748 52.037 -0.096 0.000 0.780 220 A CB 0.264 19.015 19.000 -0.416 0.000 1.044 220 A HN 0.888 nan 8.150 nan 0.000 0.498 221 L N 1.499 122.691 121.223 -0.052 0.000 2.046 221 L HA -0.019 4.346 4.340 0.042 0.000 0.208 221 L C 0.462 177.269 176.870 -0.104 0.000 1.077 221 L CA 2.367 57.160 54.840 -0.078 0.000 0.747 221 L CB -0.269 41.767 42.059 -0.038 0.000 0.896 221 L HN 0.768 nan 8.230 nan 0.000 0.432 222 D N -1.871 118.469 120.400 -0.100 0.000 2.473 222 D HA 0.060 4.726 4.640 0.042 0.000 0.253 222 D C 0.639 176.865 176.300 -0.122 0.000 1.233 222 D CA -0.526 53.422 54.000 -0.086 0.000 0.908 222 D CB 0.424 41.177 40.800 -0.077 0.000 1.170 222 D HN 0.055 nan 8.370 nan 0.000 0.558 223 F N 3.187 122.990 119.950 -0.245 0.000 2.192 223 F HA -0.127 4.425 4.527 0.042 0.000 0.301 223 F C 1.583 177.220 175.800 -0.272 0.000 1.079 223 F CA 1.684 59.496 58.000 -0.314 0.000 1.303 223 F CB 0.305 39.198 39.000 -0.178 0.000 1.024 223 F HN 0.491 nan 8.300 nan 0.000 0.494 224 E N -0.570 119.514 120.200 -0.193 0.000 2.016 224 E HA -0.223 4.152 4.350 0.042 0.000 0.190 224 E C 2.167 178.631 176.600 -0.227 0.000 0.985 224 E CA 1.051 57.323 56.400 -0.213 0.000 0.802 224 E CB -0.495 29.154 29.700 -0.086 0.000 0.762 224 E HN 0.477 nan 8.360 nan 0.000 0.448 225 Q N 0.369 120.069 119.800 -0.167 0.000 2.217 225 Q HA -0.227 4.138 4.340 0.042 0.000 0.209 225 Q C 2.017 177.921 176.000 -0.160 0.000 0.988 225 Q CA 1.244 56.968 55.803 -0.131 0.000 0.878 225 Q CB 0.056 28.736 28.738 -0.096 0.000 0.909 225 Q HN 0.235 nan 8.270 nan 0.000 0.424 226 E N -0.263 119.757 120.200 -0.300 0.000 2.051 226 E HA -0.081 4.295 4.350 0.042 0.000 0.189 226 E C 1.990 178.487 176.600 -0.172 0.000 0.979 226 E CA 0.570 56.769 56.400 -0.335 0.000 0.803 226 E CB -0.159 29.034 29.700 -0.847 0.000 0.761 226 E HN 0.344 nan 8.360 nan 0.000 0.451 227 M N 0.859 120.256 119.600 -0.339 0.000 2.106 227 M HA -0.193 4.313 4.480 0.042 0.000 0.259 227 M C 2.074 178.374 176.300 -0.000 0.000 1.068 227 M CA 1.666 56.941 55.300 -0.041 0.000 1.100 227 M CB -0.826 31.580 32.600 -0.323 0.000 1.351 227 M HN 0.136 nan 8.290 nan 0.000 0.404 228 Q N -1.572 118.193 119.800 -0.058 0.000 2.245 228 Q HA -0.063 4.303 4.340 0.042 0.000 0.201 228 Q C 1.894 177.894 176.000 0.000 0.000 0.955 228 Q CA 1.300 57.087 55.803 -0.027 0.000 0.870 228 Q CB 0.039 28.752 28.738 -0.043 0.000 0.945 228 Q HN 0.459 nan 8.270 nan 0.000 0.461 229 T N 0.389 114.947 114.554 0.007 0.000 2.867 229 T HA -0.106 4.269 4.350 0.042 0.000 0.268 229 T C 1.685 176.425 174.700 0.067 0.000 1.057 229 T CA 1.196 63.316 62.100 0.032 0.000 1.136 229 T CB -0.047 68.843 68.868 0.037 0.000 0.874 229 T HN 0.347 nan 8.240 nan 0.000 0.466 230 A N 0.620 123.504 122.820 0.108 0.000 2.021 230 A HA 0.503 4.848 4.320 0.042 0.000 0.216 230 A C 2.466 180.078 177.584 0.046 0.000 1.163 230 A CA 1.134 53.231 52.037 0.099 0.000 0.676 230 A CB -0.550 18.530 19.000 0.133 0.000 0.818 230 A HN 0.454 nan 8.150 nan 0.000 0.453 231 A N -1.211 121.630 122.820 0.035 0.000 1.968 231 A HA 0.218 4.564 4.320 0.042 0.000 0.217 231 A C 2.194 179.786 177.584 0.013 0.000 1.169 231 A CA 2.101 54.148 52.037 0.016 0.000 0.638 231 A CB -0.595 18.409 19.000 0.007 0.000 0.812 231 A HN 0.694 nan 8.150 nan 0.000 0.446 232 Q N -0.276 119.532 119.800 0.015 0.000 2.141 232 Q HA 0.368 4.734 4.340 0.042 0.000 0.207 232 Q C 1.582 177.591 176.000 0.015 0.000 0.996 232 Q CA 0.807 56.617 55.803 0.011 0.000 0.850 232 Q CB -1.224 27.519 28.738 0.007 0.000 0.952 232 Q HN 1.068 nan 8.270 nan 0.000 0.512 233 S N 0.426 116.136 115.700 0.017 0.000 2.572 233 S HA 0.303 4.799 4.470 0.042 0.000 0.279 233 S C 0.058 174.673 174.600 0.026 0.000 1.341 233 S CA 0.141 58.352 58.200 0.019 0.000 1.043 233 S CB 1.122 64.332 63.200 0.018 0.000 0.887 233 S HN 0.506 nan 8.310 nan 0.000 0.516 234 S N 1.888 117.602 115.700 0.023 0.000 2.519 234 S HA 0.171 4.667 4.470 0.042 0.000 0.245 234 S C 1.366 175.984 174.600 0.028 0.000 1.152 234 S CA -0.194 58.022 58.200 0.027 0.000 1.175 234 S CB -0.313 62.900 63.200 0.023 0.000 0.829 234 S HN 0.877 nan 8.310 nan 0.000 0.472 235 S N 0.790 116.508 115.700 0.031 0.000 2.446 235 S HA 0.108 4.603 4.470 0.042 0.000 0.225 235 S C 1.455 176.075 174.600 0.034 0.000 1.016 235 S CA 0.176 58.392 58.200 0.026 0.000 0.943 235 S CB -0.211 63.001 63.200 0.021 0.000 0.786 235 S HN 0.405 nan 8.310 nan 0.000 0.508 236 I N 2.064 122.671 120.570 0.062 0.000 2.876 236 I HA 0.179 4.374 4.170 0.042 0.000 0.264 236 I C 0.636 176.801 176.117 0.081 0.000 1.204 236 I CA -0.002 61.357 61.300 0.099 0.000 1.485 236 I CB -1.182 36.934 38.000 0.193 0.000 1.103 236 I HN 0.278 nan 8.210 nan 0.000 0.446 237 E N 2.451 122.684 120.200 0.055 0.000 2.437 237 E HA 0.047 4.423 4.350 0.042 0.000 0.263 237 E C 0.163 176.791 176.600 0.046 0.000 1.030 237 E CA 0.481 56.907 56.400 0.045 0.000 0.934 237 E CB 0.860 30.583 29.700 0.038 0.000 0.943 237 E HN 0.019 nan 8.360 nan 0.000 0.444 238 K N 0.940 121.370 120.400 0.051 0.000 2.525 238 K HA 0.336 4.681 4.320 0.042 0.000 0.254 238 K C -0.946 175.701 176.600 0.078 0.000 0.934 238 K CA -0.630 55.694 56.287 0.061 0.000 0.802 238 K CB 2.248 34.788 32.500 0.068 0.000 1.295 238 K HN 0.294 nan 8.250 nan 0.000 0.433 239 S N 1.538 117.290 115.700 0.085 0.000 2.508 239 S HA 0.412 4.907 4.470 0.042 0.000 0.284 239 S C -1.055 173.638 174.600 0.155 0.000 1.192 239 S CA -0.544 57.718 58.200 0.104 0.000 1.070 239 S CB 0.625 63.865 63.200 0.067 0.000 1.004 239 S HN 0.462 nan 8.310 nan 0.000 0.493 240 Y N 2.049 122.361 120.300 0.020 0.000 2.331 240 Y HA 0.344 4.918 4.550 0.041 0.000 0.334 240 Y C -0.162 175.758 175.900 0.032 0.000 0.960 240 Y CA -0.783 57.326 58.100 0.015 0.000 1.130 240 Y CB 0.928 39.385 38.460 -0.006 0.000 1.164 240 Y HN 0.690 nan 8.280 nan 0.000 0.458 241 E N 6.532 126.459 120.200 -0.454 0.000 2.223 241 E HA 0.344 4.719 4.350 0.042 0.000 0.282 241 E C -0.968 175.363 176.600 -0.448 0.000 1.046 241 E CA -0.288 55.919 56.400 -0.320 0.000 0.857 241 E CB 0.633 30.196 29.700 -0.228 0.000 1.055 241 E HN 0.754 nan 8.360 nan 0.000 0.409 242 L N 5.513 126.650 121.223 -0.143 0.000 2.488 242 L HA 0.318 4.684 4.340 0.042 0.000 0.249 242 L C -1.376 175.483 176.870 -0.017 0.000 1.151 242 L CA -1.800 53.030 54.840 -0.016 0.000 0.806 242 L CB 0.075 42.211 42.059 0.130 0.000 1.261 242 L HN 0.522 nan 8.230 nan 0.000 0.484 243 P HA -0.159 nan 4.420 nan 0.000 0.214 243 P C 0.576 177.885 177.300 0.015 0.000 1.162 243 P CA 1.264 64.378 63.100 0.024 0.000 0.879 243 P CB -0.216 31.514 31.700 0.049 0.000 0.786 244 D N -1.476 118.940 120.400 0.026 0.000 2.403 244 D HA -0.026 4.639 4.640 0.042 0.000 0.227 244 D C 1.600 177.904 176.300 0.008 0.000 0.995 244 D CA 1.251 55.261 54.000 0.017 0.000 0.928 244 D CB -1.015 39.797 40.800 0.021 0.000 0.887 244 D HN 0.370 nan 8.370 nan 0.000 0.529 245 G N 0.353 109.153 108.800 0.000 0.000 2.420 245 G HA2 -0.360 3.625 3.960 0.042 0.000 0.221 245 G HA3 -0.360 3.625 3.960 0.042 0.000 0.221 245 G C 0.295 175.191 174.900 -0.007 0.000 1.117 245 G CA 0.146 45.239 45.100 -0.012 0.000 0.657 245 G HN 0.716 nan 8.290 nan 0.000 0.512 246 Q N 1.209 121.016 119.800 0.013 0.000 2.333 246 Q HA 0.489 4.854 4.340 0.042 0.000 0.299 246 Q C 0.074 176.098 176.000 0.040 0.000 1.067 246 Q CA 0.073 55.892 55.803 0.028 0.000 0.943 246 Q CB 1.158 29.920 28.738 0.040 0.000 1.233 246 Q HN 0.431 nan 8.270 nan 0.000 0.401 247 V N 4.825 124.765 119.914 0.043 0.000 2.644 247 V HA 0.518 4.663 4.120 0.042 0.000 0.295 247 V C 0.295 176.460 176.094 0.118 0.000 1.053 247 V CA -0.529 61.806 62.300 0.057 0.000 0.987 247 V CB 0.998 32.842 31.823 0.035 0.000 1.006 247 V HN 0.846 nan 8.190 nan 0.000 0.472 248 I N 0.806 121.478 120.570 0.169 0.000 2.828 248 I HA 0.717 4.913 4.170 0.042 0.000 0.302 248 I C -0.525 175.703 176.117 0.184 0.000 1.101 248 I CA -0.421 61.014 61.300 0.226 0.000 1.031 248 I CB 2.511 40.704 38.000 0.322 0.000 1.231 248 I HN 0.531 nan 8.210 nan 0.000 0.427 249 T N 5.616 120.274 114.554 0.172 0.000 2.794 249 T HA 0.614 4.990 4.350 0.042 0.000 0.280 249 T C -0.483 174.264 174.700 0.079 0.000 0.987 249 T CA -0.618 61.551 62.100 0.115 0.000 0.993 249 T CB 0.722 69.646 68.868 0.093 0.000 0.939 249 T HN 0.448 nan 8.240 nan 0.000 0.449 250 I N 4.720 125.309 120.570 0.032 0.000 2.359 250 I HA 0.426 4.621 4.170 0.042 0.000 0.294 250 I C 1.125 177.228 176.117 -0.023 0.000 0.987 250 I CA -0.544 60.738 61.300 -0.030 0.000 1.225 250 I CB 0.890 38.844 38.000 -0.077 0.000 1.366 250 I HN 0.832 nan 8.210 nan 0.000 0.466 251 G N 4.943 113.707 108.800 -0.060 0.000 3.387 251 G HA2 -0.038 3.947 3.960 0.042 0.000 0.195 251 G HA3 -0.038 3.947 3.960 0.042 0.000 0.195 251 G C 0.669 175.448 174.900 -0.202 0.000 1.853 251 G CA 0.175 45.228 45.100 -0.079 0.000 0.879 251 G HN 0.683 nan 8.290 nan 0.000 0.651 252 N N 0.115 118.610 118.700 -0.341 0.000 2.461 252 N HA 0.069 4.834 4.740 0.042 0.000 0.188 252 N C 1.377 176.379 175.510 -0.848 0.000 1.134 252 N CA 0.911 53.448 53.050 -0.855 0.000 0.878 252 N CB 0.254 38.285 38.487 -0.762 0.000 0.972 252 N HN 0.395 nan 8.380 nan 0.000 0.456 253 E N 0.642 120.576 120.200 -0.442 0.000 2.204 253 E HA -0.097 4.278 4.350 0.042 0.000 0.195 253 E C 1.688 178.073 176.600 -0.359 0.000 0.990 253 E CA 0.893 57.080 56.400 -0.354 0.000 0.821 253 E CB 0.024 29.568 29.700 -0.259 0.000 0.750 253 E HN 0.486 nan 8.360 nan 0.000 0.477 254 R N -0.026 120.265 120.500 -0.348 0.000 2.091 254 R HA -0.141 4.224 4.340 0.042 0.000 0.238 254 R C 1.874 177.978 176.300 -0.328 0.000 1.136 254 R CA 1.695 57.664 56.100 -0.218 0.000 0.959 254 R CB -0.466 29.846 30.300 0.019 0.000 0.856 254 R HN 0.359 nan 8.270 nan 0.000 0.437 255 F N -0.671 119.022 119.950 -0.428 0.000 2.731 255 F HA 0.393 4.946 4.527 0.043 0.000 0.298 255 F C 1.827 177.553 175.800 -0.123 0.000 1.106 255 F CA -0.603 57.076 58.000 -0.535 0.000 1.329 255 F CB -0.213 38.261 39.000 -0.877 0.000 1.100 255 F HN -0.292 nan 8.300 nan 0.000 0.592 256 R N 0.666 121.192 120.500 0.043 0.000 2.161 256 R HA 0.235 4.600 4.340 0.042 0.000 0.213 256 R C 2.213 178.600 176.300 0.146 0.000 1.055 256 R CA 0.957 57.223 56.100 0.277 0.000 0.996 256 R CB -0.233 30.143 30.300 0.126 0.000 0.901 256 R HN 0.334 nan 8.270 nan 0.000 0.456 257 A N 1.644 124.434 122.820 -0.050 0.000 1.854 257 A HA 0.012 4.357 4.320 0.042 0.000 0.214 257 A C -0.652 176.931 177.584 -0.001 0.000 1.192 257 A CA 0.692 52.724 52.037 -0.008 0.000 0.611 257 A CB -1.204 17.704 19.000 -0.152 0.000 0.832 257 A HN 0.273 nan 8.150 nan 0.000 0.442 258 P HA -0.052 nan 4.420 nan 0.000 0.230 258 P C 0.980 178.196 177.300 -0.139 0.000 1.158 258 P CA 1.269 64.062 63.100 -0.510 0.000 0.769 258 P CB 0.057 31.076 31.700 -1.135 0.000 0.807 259 E N 0.927 121.113 120.200 -0.024 0.000 2.268 259 E HA -0.116 4.259 4.350 0.042 0.000 0.195 259 E C 1.905 178.510 176.600 0.008 0.000 0.995 259 E CA 1.059 57.461 56.400 0.004 0.000 0.836 259 E CB -1.098 28.474 29.700 -0.213 0.000 0.763 259 E HN 0.095 nan 8.360 nan 0.000 0.491 260 A N 0.241 123.045 122.820 -0.027 0.000 2.070 260 A HA -0.116 4.230 4.320 0.042 0.000 0.220 260 A C 2.108 179.615 177.584 -0.127 0.000 1.159 260 A CA 1.008 52.978 52.037 -0.112 0.000 0.656 260 A CB -0.561 18.313 19.000 -0.210 0.000 0.800 260 A HN 0.374 nan 8.150 nan 0.000 0.453 261 L N -2.307 118.834 121.223 -0.137 0.000 2.141 261 L HA -0.107 4.258 4.340 0.042 0.000 0.209 261 L C 2.063 178.649 176.870 -0.474 0.000 1.094 261 L CA 1.074 55.736 54.840 -0.297 0.000 0.763 261 L CB -0.283 41.553 42.059 -0.372 0.000 0.908 261 L HN 0.461 nan 8.230 nan 0.000 0.437 262 F N -1.948 117.861 119.950 -0.235 0.000 2.530 262 F HA 0.045 4.597 4.527 0.043 0.000 0.292 262 F C 0.569 175.970 175.800 -0.665 0.000 1.109 262 F CA 0.201 57.961 58.000 -0.401 0.000 1.450 262 F CB 0.176 38.930 39.000 -0.410 0.000 1.114 262 F HN 0.023 nan 8.300 nan 0.000 0.560 263 H N -0.779 118.283 119.070 -0.014 0.000 2.607 263 H HA 0.232 4.813 4.556 0.042 0.000 0.248 263 H C -2.088 173.165 175.328 -0.125 0.000 1.355 263 H CA -1.688 54.314 56.048 -0.077 0.000 1.524 263 H CB 0.763 30.456 29.762 -0.115 0.000 1.563 263 H HN -0.169 nan 8.280 nan 0.000 0.509 264 P HA -0.181 nan 4.420 nan 0.000 0.225 264 P C 1.568 178.806 177.300 -0.104 0.000 1.148 264 P CA 1.149 64.184 63.100 -0.108 0.000 0.779 264 P CB 0.313 31.948 31.700 -0.108 0.000 0.780 265 S N -0.455 115.213 115.700 -0.054 0.000 2.419 265 S HA -0.175 4.320 4.470 0.042 0.000 0.235 265 S C 1.923 176.466 174.600 -0.095 0.000 1.019 265 S CA 1.535 59.701 58.200 -0.056 0.000 0.982 265 S CB -2.019 61.167 63.200 -0.023 0.000 0.789 265 S HN 0.203 nan 8.310 nan 0.000 0.490 266 V N -0.521 119.313 119.914 -0.134 0.000 2.867 266 V HA 0.140 4.286 4.120 0.042 0.000 0.260 266 V C 1.558 177.455 176.094 -0.329 0.000 1.099 266 V CA 1.287 63.468 62.300 -0.199 0.000 1.122 266 V CB -1.074 30.606 31.823 -0.238 0.000 0.708 266 V HN 0.567 nan 8.190 nan 0.000 0.490 267 L N 1.313 122.344 121.223 -0.319 0.000 2.848 267 L HA 0.573 4.938 4.340 0.042 0.000 0.240 267 L C 1.725 178.507 176.870 -0.147 0.000 1.232 267 L CA 0.315 54.978 54.840 -0.294 0.000 1.031 267 L CB -0.304 41.578 42.059 -0.295 0.000 1.338 267 L HN 0.510 nan 8.230 nan 0.000 0.509 268 G N 0.866 109.600 108.800 -0.111 0.000 2.212 268 G HA2 -0.324 3.662 3.960 0.042 0.000 0.267 268 G HA3 -0.324 3.662 3.960 0.042 0.000 0.267 268 G C -0.089 174.774 174.900 -0.062 0.000 1.002 268 G CA 0.266 45.326 45.100 -0.066 0.000 0.729 268 G HN 0.256 nan 8.290 nan 0.000 0.517 269 L N 0.491 121.667 121.223 -0.079 0.000 2.292 269 L HA 0.577 4.942 4.340 0.042 0.000 0.284 269 L C 0.355 177.191 176.870 -0.057 0.000 1.065 269 L CA -0.516 54.282 54.840 -0.070 0.000 0.806 269 L CB 1.155 43.161 42.059 -0.088 0.000 1.175 269 L HN 0.208 nan 8.230 nan 0.000 0.431 270 E N 3.253 123.425 120.200 -0.046 0.000 2.079 270 E HA 0.358 4.733 4.350 0.042 0.000 0.252 270 E C -1.040 175.536 176.600 -0.039 0.000 0.992 270 E CA -0.127 56.252 56.400 -0.035 0.000 0.829 270 E CB 0.753 30.438 29.700 -0.026 0.000 1.158 270 E HN 0.541 nan 8.360 nan 0.000 0.435 271 S N 1.316 116.989 115.700 -0.045 0.000 2.570 271 S HA 0.672 5.167 4.470 0.042 0.000 0.270 271 S C -1.081 173.489 174.600 -0.050 0.000 1.149 271 S CA -0.583 57.586 58.200 -0.052 0.000 0.837 271 S CB 1.421 64.577 63.200 -0.075 0.000 1.124 271 S HN 0.387 nan 8.310 nan 0.000 0.465 272 A N 1.747 124.538 122.820 -0.048 0.000 2.332 272 A HA 0.717 5.062 4.320 0.042 0.000 0.258 272 A C 0.904 178.435 177.584 -0.088 0.000 1.087 272 A CA 0.134 52.144 52.037 -0.045 0.000 0.802 272 A CB -0.385 18.602 19.000 -0.020 0.000 1.042 272 A HN 1.242 nan 8.150 nan 0.000 0.489 273 G N -0.585 108.147 108.800 -0.114 0.000 2.621 273 G HA2 0.392 4.377 3.960 0.042 0.000 0.271 273 G HA3 0.392 4.377 3.960 0.042 0.000 0.271 273 G C 1.033 175.810 174.900 -0.205 0.000 1.236 273 G CA -0.025 44.958 45.100 -0.196 0.000 0.958 273 G HN 1.142 nan 8.290 nan 0.000 0.512 274 I N -1.708 118.656 120.570 -0.343 0.000 2.361 274 I HA -0.104 4.092 4.170 0.042 0.000 0.251 274 I C 1.930 177.948 176.117 -0.164 0.000 1.133 274 I CA 1.898 63.022 61.300 -0.295 0.000 1.413 274 I CB -0.463 37.280 38.000 -0.430 0.000 1.073 274 I HN 0.431 nan 8.210 nan 0.000 0.424 275 D N 1.157 121.490 120.400 -0.112 0.000 2.097 275 D HA -0.281 4.384 4.640 0.042 0.000 0.197 275 D C 2.143 178.490 176.300 0.078 0.000 0.984 275 D CA 1.567 55.609 54.000 0.069 0.000 0.826 275 D CB -0.674 40.258 40.800 0.220 0.000 0.973 275 D HN 0.452 nan 8.370 nan 0.000 0.460 276 Q N 0.525 120.352 119.800 0.045 0.000 2.124 276 Q HA -0.077 4.288 4.340 0.042 0.000 0.202 276 Q C 1.993 178.066 176.000 0.122 0.000 0.977 276 Q CA 2.159 58.016 55.803 0.089 0.000 0.850 276 Q CB -0.761 28.000 28.738 0.038 0.000 0.901 276 Q HN 0.331 nan 8.270 nan 0.000 0.429 277 T N -0.428 114.144 114.554 0.031 0.000 2.867 277 T HA -0.092 4.283 4.350 0.042 0.000 0.268 277 T C 1.633 176.333 174.700 0.001 0.000 1.057 277 T CA 1.587 63.689 62.100 0.003 0.000 1.136 277 T CB -0.429 68.410 68.868 -0.048 0.000 0.874 277 T HN 0.385 nan 8.240 nan 0.000 0.466 278 T N 1.078 115.641 114.554 0.016 0.000 2.777 278 T HA -0.093 4.282 4.350 0.042 0.000 0.266 278 T C 1.632 176.331 174.700 -0.002 0.000 1.040 278 T CA 1.179 63.278 62.100 -0.001 0.000 1.141 278 T CB -0.465 68.418 68.868 0.025 0.000 0.868 278 T HN 0.554 nan 8.240 nan 0.000 0.444 279 Y N 2.225 122.513 120.300 -0.020 0.000 2.200 279 Y HA -0.107 4.468 4.550 0.042 0.000 0.290 279 Y C 2.026 177.912 175.900 -0.024 0.000 1.137 279 Y CA 1.288 59.390 58.100 0.004 0.000 1.163 279 Y CB -0.730 37.777 38.460 0.078 0.000 0.988 279 Y HN 0.234 nan 8.280 nan 0.000 0.518 280 N N -0.713 117.911 118.700 -0.126 0.000 2.120 280 N HA -0.227 4.538 4.740 0.042 0.000 0.188 280 N C 2.064 177.440 175.510 -0.224 0.000 1.024 280 N CA 1.220 54.148 53.050 -0.203 0.000 0.852 280 N CB -0.317 38.156 38.487 -0.024 0.000 1.003 280 N HN 0.337 nan 8.380 nan 0.000 0.424 281 S N 0.925 116.522 115.700 -0.172 0.000 2.356 281 S HA -0.031 4.465 4.470 0.042 0.000 0.223 281 S C 1.896 176.362 174.600 -0.224 0.000 1.032 281 S CA 0.739 58.836 58.200 -0.173 0.000 1.005 281 S CB -0.241 62.878 63.200 -0.135 0.000 0.867 281 S HN 0.212 nan 8.310 nan 0.000 0.449 282 I N 1.363 121.766 120.570 -0.279 0.000 2.264 282 I HA -0.183 4.012 4.170 0.042 0.000 0.248 282 I C 2.278 178.217 176.117 -0.296 0.000 1.111 282 I CA 1.089 62.187 61.300 -0.337 0.000 1.382 282 I CB -0.402 37.262 38.000 -0.560 0.000 1.060 282 I HN 0.380 nan 8.210 nan 0.000 0.418 283 M N 0.358 119.741 119.600 -0.361 0.000 2.374 283 M HA -0.126 4.379 4.480 0.042 0.000 0.264 283 M C 1.848 178.059 176.300 -0.149 0.000 1.067 283 M CA 1.482 56.613 55.300 -0.283 0.000 1.103 283 M CB -0.912 31.435 32.600 -0.422 0.000 1.402 283 M HN 0.148 nan 8.290 nan 0.000 0.444 284 K N -0.916 119.401 120.400 -0.138 0.000 2.487 284 K HA 0.060 4.405 4.320 0.042 0.000 0.192 284 K C 0.323 176.955 176.600 0.053 0.000 1.027 284 K CA -0.138 56.122 56.287 -0.045 0.000 1.054 284 K CB 0.108 32.556 32.500 -0.087 0.000 0.824 284 K HN 0.253 nan 8.250 nan 0.000 0.510 285 C N 1.002 120.291 119.300 -0.019 0.000 2.358 285 C HA 0.196 4.681 4.460 0.042 0.000 0.354 285 C C 0.479 175.478 174.990 0.015 0.000 1.183 285 C CA -1.580 57.465 59.018 0.044 0.000 2.150 285 C CB 0.911 28.619 27.740 -0.052 0.000 2.361 285 C HN 0.427 nan 8.230 nan 0.000 0.535 286 D N 0.818 121.222 120.400 0.006 0.000 2.488 286 D HA 0.001 4.666 4.640 0.042 0.000 0.238 286 D C 1.161 177.427 176.300 -0.057 0.000 1.138 286 D CA 0.205 54.180 54.000 -0.043 0.000 0.873 286 D CB 1.102 41.852 40.800 -0.083 0.000 1.183 286 D HN 0.372 nan 8.370 nan 0.000 0.458 287 V N 4.049 123.941 119.914 -0.037 0.000 2.277 287 V HA -0.338 3.807 4.120 0.042 0.000 0.253 287 V C 1.884 177.964 176.094 -0.024 0.000 1.067 287 V CA 2.143 64.433 62.300 -0.017 0.000 1.047 287 V CB -0.573 31.245 31.823 -0.007 0.000 0.649 287 V HN 0.611 nan 8.190 nan 0.000 0.447 288 D N 0.478 120.843 120.400 -0.057 0.000 2.182 288 D HA -0.135 4.530 4.640 0.042 0.000 0.201 288 D C 2.100 178.343 176.300 -0.094 0.000 0.986 288 D CA 1.834 55.792 54.000 -0.070 0.000 0.847 288 D CB -0.415 40.323 40.800 -0.104 0.000 0.942 288 D HN 0.613 nan 8.370 nan 0.000 0.467 289 V N -1.469 118.347 119.914 -0.162 0.000 3.052 289 V HA 0.069 4.214 4.120 0.042 0.000 0.254 289 V C 2.080 178.160 176.094 -0.024 0.000 1.100 289 V CA 0.405 62.614 62.300 -0.152 0.000 1.112 289 V CB -0.324 31.327 31.823 -0.287 0.000 0.738 289 V HN -0.069 nan 8.190 nan 0.000 0.469 290 R N 1.025 121.510 120.500 -0.025 0.000 2.117 290 R HA -0.214 4.151 4.340 0.042 0.000 0.243 290 R C 2.425 178.800 176.300 0.125 0.000 1.143 290 R CA 2.187 58.278 56.100 -0.014 0.000 0.968 290 R CB -0.486 29.839 30.300 0.041 0.000 0.863 290 R HN 0.621 nan 8.270 nan 0.000 0.444 291 K N 1.251 121.749 120.400 0.163 0.000 2.026 291 K HA -0.177 4.168 4.320 0.042 0.000 0.208 291 K C 1.773 178.485 176.600 0.187 0.000 1.048 291 K CA 1.636 58.049 56.287 0.210 0.000 0.929 291 K CB 0.111 32.689 32.500 0.130 0.000 0.713 291 K HN 0.250 nan 8.250 nan 0.000 0.439 292 E N 0.800 121.083 120.200 0.139 0.000 2.106 292 E HA -0.170 4.205 4.350 0.042 0.000 0.192 292 E C 2.221 178.884 176.600 0.105 0.000 0.984 292 E CA 0.889 57.367 56.400 0.130 0.000 0.806 292 E CB -0.124 29.672 29.700 0.160 0.000 0.750 292 E HN 0.330 nan 8.360 nan 0.000 0.458 293 L N 0.202 121.461 121.223 0.061 0.000 2.012 293 L HA -0.222 4.144 4.340 0.042 0.000 0.210 293 L C 2.530 179.400 176.870 -0.000 0.000 1.073 293 L CA 1.417 56.245 54.840 -0.020 0.000 0.748 293 L CB -0.653 41.323 42.059 -0.139 0.000 0.891 293 L HN 0.139 nan 8.230 nan 0.000 0.431 294 Y N 0.356 120.682 120.300 0.044 0.000 2.274 294 Y HA -0.135 4.440 4.550 0.042 0.000 0.290 294 Y C 2.453 178.379 175.900 0.044 0.000 1.145 294 Y CA 1.333 59.461 58.100 0.047 0.000 1.203 294 Y CB -0.707 37.783 38.460 0.050 0.000 0.984 294 Y HN 0.102 nan 8.280 nan 0.000 0.533 295 G N -1.389 107.534 108.800 0.205 0.000 3.042 295 G HA2 -0.041 3.944 3.960 0.042 0.000 0.212 295 G HA3 -0.041 3.944 3.960 0.042 0.000 0.212 295 G C 0.495 175.450 174.900 0.091 0.000 1.166 295 G CA -0.053 45.125 45.100 0.130 0.000 0.767 295 G HN 0.210 nan 8.290 nan 0.000 0.546 296 N N 0.681 119.430 118.700 0.082 0.000 2.664 296 N HA 0.217 4.983 4.740 0.042 0.000 0.287 296 N C -0.809 174.722 175.510 0.035 0.000 1.869 296 N CA -0.182 52.898 53.050 0.052 0.000 0.832 296 N CB 1.064 39.577 38.487 0.042 0.000 1.293 296 N HN 0.130 nan 8.380 nan 0.000 0.498 297 I N 1.532 122.130 120.570 0.047 0.000 2.281 297 I HA 0.185 4.380 4.170 0.042 0.000 0.293 297 I C 0.125 176.259 176.117 0.029 0.000 1.085 297 I CA -0.460 60.860 61.300 0.034 0.000 1.257 297 I CB 0.759 38.794 38.000 0.059 0.000 1.430 297 I HN -0.244 nan 8.210 nan 0.000 0.489 298 V N 7.293 127.213 119.914 0.011 0.000 2.439 298 V HA 0.387 4.532 4.120 0.042 0.000 0.282 298 V C 0.444 176.541 176.094 0.004 0.000 1.039 298 V CA -0.562 61.743 62.300 0.007 0.000 0.913 298 V CB 1.482 33.301 31.823 -0.007 0.000 0.983 298 V HN 0.588 nan 8.190 nan 0.000 0.460 299 M N 4.600 124.207 119.600 0.011 0.000 2.300 299 M HA 0.615 5.121 4.480 0.042 0.000 0.348 299 M C -0.126 176.175 176.300 0.002 0.000 1.151 299 M CA -0.091 55.215 55.300 0.009 0.000 1.046 299 M CB 1.611 34.224 32.600 0.023 0.000 1.647 299 M HN 0.783 nan 8.290 nan 0.000 0.451 300 S N 0.845 116.543 115.700 -0.003 0.000 2.579 300 S HA 0.976 5.471 4.470 0.042 0.000 0.272 300 S C -0.293 174.302 174.600 -0.008 0.000 1.141 300 S CA -0.111 58.087 58.200 -0.004 0.000 0.843 300 S CB 2.311 65.512 63.200 0.001 0.000 1.122 300 S HN 1.403 nan 8.310 nan 0.000 0.468 301 G N 0.034 108.827 108.800 -0.013 0.000 2.629 301 G HA2 0.350 4.335 3.960 0.042 0.000 0.686 301 G HA3 0.350 4.335 3.960 0.042 0.000 0.686 301 G C 0.579 175.443 174.900 -0.060 0.000 1.232 301 G CA -0.109 44.979 45.100 -0.020 0.000 0.803 301 G HN 1.697 nan 8.290 nan 0.000 0.638 302 G N -1.027 107.729 108.800 -0.074 0.000 2.422 302 G HA2 0.110 4.096 3.960 0.042 0.000 0.218 302 G HA3 0.110 4.096 3.960 0.042 0.000 0.218 302 G C 1.691 176.481 174.900 -0.184 0.000 1.140 302 G CA 2.204 47.226 45.100 -0.131 0.000 0.775 302 G HN 1.316 nan 8.290 nan 0.000 0.545 303 T N 0.766 115.248 114.554 -0.120 0.000 3.113 303 T HA -0.023 4.352 4.350 0.042 0.000 0.263 303 T C 2.329 177.015 174.700 -0.024 0.000 1.143 303 T CA 1.512 63.552 62.100 -0.099 0.000 1.090 303 T CB -0.174 68.710 68.868 0.027 0.000 0.922 303 T HN 0.526 nan 8.240 nan 0.000 0.521 304 T N -1.050 113.481 114.554 -0.040 0.000 3.163 304 T HA 0.237 4.613 4.350 0.042 0.000 0.252 304 T C 1.539 176.238 174.700 -0.002 0.000 1.056 304 T CA -0.244 61.872 62.100 0.027 0.000 0.947 304 T CB -0.227 68.648 68.868 0.012 0.000 1.016 304 T HN 0.049 nan 8.240 nan 0.000 0.554 305 M N 0.618 120.137 119.600 -0.135 0.000 2.595 305 M HA 0.339 4.845 4.480 0.042 0.000 0.248 305 M C -0.327 175.910 176.300 -0.105 0.000 1.119 305 M CA -0.321 54.889 55.300 -0.150 0.000 1.079 305 M CB -1.016 31.442 32.600 -0.237 0.000 1.472 305 M HN 0.257 nan 8.290 nan 0.000 0.501 306 F N 3.095 123.074 119.950 0.049 0.000 2.571 306 F HA 0.082 4.633 4.527 0.041 0.000 0.390 306 F C -1.554 174.312 175.800 0.109 0.000 1.043 306 F CA -1.888 56.163 58.000 0.086 0.000 1.164 306 F CB -0.630 38.434 39.000 0.107 0.000 1.049 306 F HN 0.003 nan 8.300 nan 0.000 0.552 307 P HA 0.145 nan 4.420 nan 0.000 0.264 307 P C 0.806 178.260 177.300 0.258 0.000 1.193 307 P CA 0.721 63.951 63.100 0.217 0.000 0.763 307 P CB 0.735 32.538 31.700 0.172 0.000 0.810 308 G N 2.841 111.752 108.800 0.186 0.000 2.195 308 G HA2 -0.332 3.653 3.960 0.042 0.000 0.246 308 G HA3 -0.332 3.653 3.960 0.042 0.000 0.246 308 G C 0.775 175.775 174.900 0.166 0.000 0.984 308 G CA 0.214 45.416 45.100 0.169 0.000 0.633 308 G HN 0.542 nan 8.290 nan 0.000 0.525 309 I N 1.109 121.809 120.570 0.218 0.000 2.252 309 I HA 0.233 4.429 4.170 0.042 0.000 0.245 309 I C 2.865 179.113 176.117 0.220 0.000 1.102 309 I CA 2.411 63.875 61.300 0.273 0.000 1.385 309 I CB -0.167 38.014 38.000 0.301 0.000 1.064 309 I HN 0.363 nan 8.210 nan 0.000 0.414 310 A N 0.090 123.001 122.820 0.152 0.000 1.898 310 A HA -0.207 4.138 4.320 0.042 0.000 0.216 310 A C 2.065 179.707 177.584 0.096 0.000 1.181 310 A CA 1.859 53.965 52.037 0.116 0.000 0.620 310 A CB -0.676 18.375 19.000 0.085 0.000 0.819 310 A HN 0.476 nan 8.150 nan 0.000 0.442 311 E N -0.477 119.771 120.200 0.079 0.000 2.085 311 E HA -0.190 4.186 4.350 0.042 0.000 0.194 311 E C 2.156 178.772 176.600 0.028 0.000 0.994 311 E CA 1.644 58.074 56.400 0.049 0.000 0.801 311 E CB -0.240 29.486 29.700 0.043 0.000 0.743 311 E HN 0.603 nan 8.360 nan 0.000 0.453 312 R N -0.132 120.377 120.500 0.014 0.000 2.115 312 R HA 0.031 4.396 4.340 0.042 0.000 0.226 312 R C 1.915 178.209 176.300 -0.010 0.000 1.100 312 R CA 1.107 57.156 56.100 -0.085 0.000 0.980 312 R CB -0.133 29.996 30.300 -0.284 0.000 0.875 312 R HN 0.097 nan 8.270 nan 0.000 0.445 313 M N 0.348 120.034 119.600 0.143 0.000 2.132 313 M HA -0.098 4.407 4.480 0.042 0.000 0.263 313 M C 2.091 178.467 176.300 0.125 0.000 1.065 313 M CA 1.635 57.063 55.300 0.213 0.000 1.122 313 M CB -0.766 31.962 32.600 0.213 0.000 1.365 313 M HN 0.242 nan 8.290 nan 0.000 0.411 314 Q N 1.033 120.887 119.800 0.089 0.000 2.045 314 Q HA -0.222 4.143 4.340 0.042 0.000 0.206 314 Q C 1.958 177.986 176.000 0.045 0.000 0.991 314 Q CA 2.482 58.325 55.803 0.067 0.000 0.851 314 Q CB -0.360 28.407 28.738 0.050 0.000 0.911 314 Q HN 0.469 nan 8.270 nan 0.000 0.418 315 K N -0.533 119.880 120.400 0.022 0.000 2.009 315 K HA -0.207 4.139 4.320 0.042 0.000 0.210 315 K C 1.913 178.513 176.600 0.000 0.000 1.049 315 K CA 1.659 57.945 56.287 -0.002 0.000 0.929 315 K CB -0.155 32.329 32.500 -0.027 0.000 0.714 315 K HN 0.165 nan 8.250 nan 0.000 0.440 316 E N 0.808 121.013 120.200 0.008 0.000 2.110 316 E HA -0.163 4.213 4.350 0.042 0.000 0.193 316 E C 2.084 178.710 176.600 0.043 0.000 0.988 316 E CA 0.958 57.370 56.400 0.021 0.000 0.804 316 E CB -0.101 29.633 29.700 0.056 0.000 0.745 316 E HN 0.440 nan 8.360 nan 0.000 0.458 317 I N 1.294 121.914 120.570 0.084 0.000 2.406 317 I HA -0.165 4.030 4.170 0.042 0.000 0.249 317 I C 2.502 178.662 176.117 0.071 0.000 1.122 317 I CA 1.556 62.932 61.300 0.127 0.000 1.431 317 I CB -1.280 36.837 38.000 0.194 0.000 1.087 317 I HN 0.172 nan 8.210 nan 0.000 0.424 318 T N -0.386 114.184 114.554 0.026 0.000 2.915 318 T HA -0.041 4.335 4.350 0.042 0.000 0.269 318 T C 1.987 176.659 174.700 -0.046 0.000 1.071 318 T CA 1.045 63.129 62.100 -0.027 0.000 1.132 318 T CB -0.343 68.514 68.868 -0.019 0.000 0.878 318 T HN 0.274 nan 8.240 nan 0.000 0.479 319 A N 1.046 123.846 122.820 -0.033 0.000 2.015 319 A HA 0.291 4.637 4.320 0.042 0.000 0.219 319 A C 2.297 179.833 177.584 -0.080 0.000 1.163 319 A CA 0.973 52.980 52.037 -0.050 0.000 0.646 319 A CB -0.604 18.371 19.000 -0.042 0.000 0.806 319 A HN 0.570 nan 8.150 nan 0.000 0.448 320 L N -1.237 119.932 121.223 -0.089 0.000 2.298 320 L HA 0.232 4.597 4.340 0.042 0.000 0.209 320 L C 1.578 178.412 176.870 -0.060 0.000 1.084 320 L CA 0.246 54.976 54.840 -0.183 0.000 0.816 320 L CB -0.327 41.542 42.059 -0.317 0.000 0.967 320 L HN 0.326 nan 8.230 nan 0.000 0.460 321 A N 0.617 123.404 122.820 -0.054 0.000 2.366 321 A HA 0.417 4.762 4.320 0.042 0.000 0.249 321 A C -2.179 175.297 177.584 -0.180 0.000 1.084 321 A CA -1.072 50.817 52.037 -0.247 0.000 0.794 321 A CB -0.574 17.968 19.000 -0.764 0.000 1.034 321 A HN -0.055 nan 8.150 nan 0.000 0.491 322 P HA 0.112 nan 4.420 nan 0.000 0.267 322 P C 0.791 178.026 177.300 -0.107 0.000 1.200 322 P CA 0.033 63.079 63.100 -0.090 0.000 0.772 322 P CB 0.535 32.200 31.700 -0.057 0.000 0.855 323 S N 1.428 117.089 115.700 -0.065 0.000 2.374 323 S HA -0.181 4.315 4.470 0.042 0.000 0.227 323 S C 1.819 176.386 174.600 -0.056 0.000 1.037 323 S CA 2.059 60.226 58.200 -0.055 0.000 1.024 323 S CB -0.891 62.289 63.200 -0.035 0.000 0.861 323 S HN 0.756 nan 8.310 nan 0.000 0.456 324 S N 0.092 115.764 115.700 -0.048 0.000 2.547 324 S HA 0.067 4.562 4.470 0.042 0.000 0.235 324 S C 0.548 175.118 174.600 -0.049 0.000 0.980 324 S CA 0.225 58.403 58.200 -0.036 0.000 0.941 324 S CB -0.409 62.778 63.200 -0.022 0.000 0.763 324 S HN 0.317 nan 8.310 nan 0.000 0.532 325 M N 2.842 122.384 119.600 -0.097 0.000 2.185 325 M HA 0.322 4.827 4.480 0.042 0.000 0.357 325 M C -0.121 176.122 176.300 -0.095 0.000 1.260 325 M CA -0.333 54.886 55.300 -0.134 0.000 1.124 325 M CB 0.729 33.124 32.600 -0.342 0.000 1.600 325 M HN -0.038 nan 8.290 nan 0.000 0.467 326 K N 4.929 125.307 120.400 -0.036 0.000 2.250 326 K HA 0.325 4.670 4.320 0.042 0.000 0.280 326 K C -1.709 174.910 176.600 0.032 0.000 1.098 326 K CA -0.239 56.049 56.287 0.002 0.000 0.916 326 K CB 0.179 32.694 32.500 0.026 0.000 1.209 326 K HN 0.605 nan 8.250 nan 0.000 0.461 327 V N 5.214 125.141 119.914 0.021 0.000 2.407 327 V HA 0.299 4.444 4.120 0.042 0.000 0.278 327 V C 0.087 176.227 176.094 0.077 0.000 1.037 327 V CA -0.434 61.912 62.300 0.076 0.000 0.900 327 V CB 1.246 33.103 31.823 0.056 0.000 0.983 327 V HN 0.590 nan 8.190 nan 0.000 0.459 328 K N 4.683 125.142 120.400 0.098 0.000 2.507 328 K HA 0.585 4.930 4.320 0.042 0.000 0.251 328 K C -1.822 174.825 176.600 0.078 0.000 0.943 328 K CA -0.755 55.577 56.287 0.075 0.000 0.794 328 K CB 1.949 34.487 32.500 0.063 0.000 1.188 328 K HN 0.495 nan 8.250 nan 0.000 0.428 329 I N 4.926 125.537 120.570 0.069 0.000 2.354 329 I HA 0.321 4.517 4.170 0.042 0.000 0.292 329 I C -0.546 175.602 176.117 0.052 0.000 0.989 329 I CA -0.433 60.907 61.300 0.066 0.000 1.188 329 I CB 1.405 39.450 38.000 0.076 0.000 1.342 329 I HN 0.454 nan 8.210 nan 0.000 0.457 330 I N 6.575 127.171 120.570 0.044 0.000 2.390 330 I HA 0.555 4.751 4.170 0.042 0.000 0.283 330 I C -0.013 176.122 176.117 0.030 0.000 1.016 330 I CA -0.041 61.279 61.300 0.034 0.000 1.151 330 I CB 1.486 39.503 38.000 0.029 0.000 1.293 330 I HN 0.623 nan 8.210 nan 0.000 0.458 331 A N 8.025 130.863 122.820 0.031 0.000 2.802 331 A HA 0.731 5.076 4.320 0.042 0.000 0.344 331 A C -2.527 175.066 177.584 0.017 0.000 1.215 331 A CA -1.371 50.682 52.037 0.026 0.000 0.821 331 A CB -0.312 18.710 19.000 0.038 0.000 1.099 331 A HN 0.357 nan 8.150 nan 0.000 0.479 332 P HA 0.170 nan 4.420 nan 0.000 0.269 332 P C -1.959 175.337 177.300 -0.006 0.000 1.209 332 P CA -1.101 62.004 63.100 0.008 0.000 0.776 332 P CB 0.467 32.175 31.700 0.013 0.000 0.876 333 P HA -0.158 nan 4.420 nan 0.000 0.218 333 P C 0.856 178.120 177.300 -0.059 0.000 1.148 333 P CA 1.520 64.604 63.100 -0.026 0.000 0.822 333 P CB -0.077 31.614 31.700 -0.015 0.000 0.784 334 E N 1.090 121.263 120.200 -0.045 0.000 2.349 334 E HA -0.024 4.351 4.350 0.042 0.000 0.201 334 E C 1.069 177.624 176.600 -0.076 0.000 1.087 334 E CA -0.213 56.141 56.400 -0.077 0.000 1.128 334 E CB -0.574 29.132 29.700 0.010 0.000 1.188 334 E HN 0.340 nan 8.360 nan 0.000 0.445 335 R N 0.649 121.105 120.500 -0.074 0.000 2.328 335 R HA 0.036 4.402 4.340 0.042 0.000 0.207 335 R C 1.475 177.734 176.300 -0.067 0.000 1.056 335 R CA 0.429 56.503 56.100 -0.044 0.000 1.016 335 R CB -0.312 29.969 30.300 -0.032 0.000 0.872 335 R HN 0.003 nan 8.270 nan 0.000 0.471 336 K N 0.036 120.319 120.400 -0.194 0.000 2.366 336 K HA -0.047 4.298 4.320 0.042 0.000 0.198 336 K C 0.147 176.737 176.600 -0.016 0.000 1.044 336 K CA 0.811 56.956 56.287 -0.237 0.000 0.973 336 K CB 0.245 32.438 32.500 -0.511 0.000 0.767 336 K HN 0.249 nan 8.250 nan 0.000 0.475 337 Y N -1.115 119.204 120.300 0.031 0.000 2.675 337 Y HA 0.256 4.830 4.550 0.040 0.000 0.248 337 Y C 1.612 177.591 175.900 0.131 0.000 1.161 337 Y CA -0.985 57.166 58.100 0.085 0.000 1.203 337 Y CB 0.056 38.554 38.460 0.063 0.000 1.262 337 Y HN -0.136 nan 8.280 nan 0.000 0.544 338 S N 0.118 115.938 115.700 0.200 0.000 2.359 338 S HA -0.179 4.316 4.470 0.042 0.000 0.223 338 S C 2.212 176.884 174.600 0.120 0.000 1.039 338 S CA 1.961 60.239 58.200 0.129 0.000 1.042 338 S CB -0.371 62.865 63.200 0.060 0.000 0.915 338 S HN 0.253 nan 8.310 nan 0.000 0.439 339 V N -0.090 119.894 119.914 0.117 0.000 2.233 339 V HA -0.226 3.919 4.120 0.042 0.000 0.247 339 V C 1.829 177.971 176.094 0.081 0.000 1.050 339 V CA 2.099 64.442 62.300 0.073 0.000 1.010 339 V CB -0.790 31.079 31.823 0.076 0.000 0.637 339 V HN 0.695 nan 8.190 nan 0.000 0.444 340 W N 0.439 121.750 121.300 0.019 0.000 2.333 340 W HA -0.220 4.465 4.660 0.042 0.000 0.316 340 W C 2.287 178.800 176.519 -0.010 0.000 1.215 340 W CA 2.126 59.464 57.345 -0.011 0.000 1.278 340 W CB -0.287 29.144 29.460 -0.049 0.000 1.154 340 W HN 0.187 nan 8.180 nan 0.000 0.486 341 I N 0.475 121.245 120.570 0.333 0.000 2.208 341 I HA -0.266 3.930 4.170 0.042 0.000 0.245 341 I C 2.672 178.749 176.117 -0.068 0.000 1.097 341 I CA 1.662 63.078 61.300 0.193 0.000 1.363 341 I CB -1.287 36.860 38.000 0.246 0.000 1.051 341 I HN 0.187 nan 8.210 nan 0.000 0.413 342 G N 0.364 109.132 108.800 -0.052 0.000 2.440 342 G HA2 -0.206 3.779 3.960 0.042 0.000 0.218 342 G HA3 -0.206 3.779 3.960 0.042 0.000 0.218 342 G C 1.728 176.503 174.900 -0.208 0.000 1.154 342 G CA 0.875 45.929 45.100 -0.077 0.000 0.767 342 G HN 0.511 nan 8.290 nan 0.000 0.552 343 G N 0.219 108.822 108.800 -0.329 0.000 2.408 343 G HA2 -0.158 3.828 3.960 0.042 0.000 0.217 343 G HA3 -0.158 3.828 3.960 0.042 0.000 0.217 343 G C 2.073 176.637 174.900 -0.560 0.000 1.150 343 G CA 1.514 46.339 45.100 -0.457 0.000 0.776 343 G HN 0.509 nan 8.290 nan 0.000 0.542 344 S N 0.150 115.414 115.700 -0.727 0.000 2.368 344 S HA -0.067 4.428 4.470 0.042 0.000 0.225 344 S C 2.395 176.811 174.600 -0.308 0.000 1.030 344 S CA 1.128 58.969 58.200 -0.599 0.000 0.999 344 S CB -0.268 62.541 63.200 -0.652 0.000 0.844 344 S HN 0.378 nan 8.310 nan 0.000 0.459 345 I N 0.900 121.316 120.570 -0.257 0.000 2.133 345 I HA -0.134 4.062 4.170 0.042 0.000 0.238 345 I C 2.401 178.342 176.117 -0.292 0.000 1.074 345 I CA 1.053 62.234 61.300 -0.199 0.000 1.342 345 I CB -0.541 37.369 38.000 -0.150 0.000 1.053 345 I HN 0.321 nan 8.210 nan 0.000 0.404 346 L N 1.582 122.566 121.223 -0.398 0.000 1.997 346 L HA -0.256 4.109 4.340 0.042 0.000 0.216 346 L C 2.457 178.797 176.870 -0.883 0.000 1.074 346 L CA 2.422 56.881 54.840 -0.635 0.000 0.763 346 L CB -0.757 40.876 42.059 -0.710 0.000 0.890 346 L HN 0.239 nan 8.230 nan 0.000 0.434 347 A N -2.139 120.229 122.820 -0.753 0.000 2.121 347 A HA -0.066 4.280 4.320 0.042 0.000 0.218 347 A C 2.205 179.745 177.584 -0.073 0.000 1.154 347 A CA 1.498 53.234 52.037 -0.502 0.000 0.679 347 A CB -0.549 18.352 19.000 -0.165 0.000 0.795 347 A HN 0.565 nan 8.150 nan 0.000 0.458 348 S N -0.395 115.234 115.700 -0.119 0.000 2.524 348 S HA 0.247 4.742 4.470 0.042 0.000 0.216 348 S C 0.523 175.121 174.600 -0.004 0.000 0.987 348 S CA -0.344 57.850 58.200 -0.009 0.000 0.909 348 S CB -0.213 62.973 63.200 -0.023 0.000 0.781 348 S HN 0.487 nan 8.310 nan 0.000 0.521 349 L N 2.957 124.144 121.223 -0.060 0.000 2.499 349 L HA 0.064 4.429 4.340 0.042 0.000 0.273 349 L C 2.070 178.963 176.870 0.037 0.000 1.195 349 L CA -0.220 54.599 54.840 -0.034 0.000 0.882 349 L CB 0.038 42.043 42.059 -0.090 0.000 1.133 349 L HN 0.280 nan 8.230 nan 0.000 0.483 350 T N -2.164 112.404 114.554 0.024 0.000 2.737 350 T HA -0.248 4.127 4.350 0.042 0.000 0.269 350 T C 1.695 176.417 174.700 0.037 0.000 1.040 350 T CA 1.843 63.966 62.100 0.038 0.000 1.142 350 T CB -0.700 68.178 68.868 0.017 0.000 0.861 350 T HN 0.837 nan 8.240 nan 0.000 0.456 351 T N -1.022 113.540 114.554 0.014 0.000 2.915 351 T HA 0.009 4.384 4.350 0.042 0.000 0.269 351 T C 1.544 176.233 174.700 -0.019 0.000 1.071 351 T CA 0.611 62.707 62.100 -0.007 0.000 1.132 351 T CB -0.833 68.019 68.868 -0.027 0.000 0.878 351 T HN 0.343 nan 8.240 nan 0.000 0.479 352 F N 2.183 122.024 119.950 -0.181 0.000 2.407 352 F HA 0.113 4.665 4.527 0.042 0.000 0.299 352 F C 2.256 177.885 175.800 -0.286 0.000 1.097 352 F CA 0.393 58.197 58.000 -0.327 0.000 1.422 352 F CB -0.320 38.418 39.000 -0.437 0.000 1.067 352 F HN 0.012 nan 8.300 nan 0.000 0.539 353 Q N -0.112 119.688 119.800 0.001 0.000 2.368 353 Q HA -0.177 4.189 4.340 0.042 0.000 0.210 353 Q C 1.565 177.611 176.000 0.076 0.000 0.982 353 Q CA 0.931 56.829 55.803 0.157 0.000 0.884 353 Q CB -0.455 28.393 28.738 0.185 0.000 0.933 353 Q HN 0.444 nan 8.270 nan 0.000 0.460 354 Q N -1.310 118.427 119.800 -0.104 0.000 2.356 354 Q HA 0.177 4.542 4.340 0.042 0.000 0.205 354 Q C 1.519 177.403 176.000 -0.193 0.000 0.901 354 Q CA 0.207 55.964 55.803 -0.077 0.000 0.938 354 Q CB 0.306 29.009 28.738 -0.058 0.000 1.081 354 Q HN 0.307 nan 8.270 nan 0.000 0.517 355 M N -1.431 117.842 119.600 -0.545 0.000 2.349 355 M HA -0.001 4.504 4.480 0.042 0.000 0.266 355 M C 0.116 176.091 176.300 -0.542 0.000 1.076 355 M CA 0.164 55.014 55.300 -0.750 0.000 1.126 355 M CB -0.774 30.855 32.600 -1.619 0.000 1.392 355 M HN 0.105 nan 8.290 nan 0.000 0.440 356 W N 1.470 122.523 121.300 -0.412 0.000 2.231 356 W HA 0.129 4.814 4.660 0.041 0.000 0.341 356 W C 0.335 176.907 176.519 0.088 0.000 1.298 356 W CA -0.479 56.821 57.345 -0.075 0.000 1.266 356 W CB -0.056 29.386 29.460 -0.029 0.000 1.172 356 W HN -0.015 nan 8.180 nan 0.000 0.568 357 I N 3.824 124.700 120.570 0.510 0.000 2.396 357 I HA 0.021 4.217 4.170 0.042 0.000 0.289 357 I C 0.840 177.249 176.117 0.486 0.000 1.056 357 I CA -0.277 61.276 61.300 0.422 0.000 1.365 357 I CB 0.165 38.480 38.000 0.525 0.000 1.407 357 I HN 0.392 nan 8.210 nan 0.000 0.509 358 S N 5.106 120.965 115.700 0.265 0.000 2.617 358 S HA 0.171 4.667 4.470 0.042 0.000 0.269 358 S C 0.906 175.525 174.600 0.032 0.000 1.292 358 S CA -0.741 57.575 58.200 0.194 0.000 1.010 358 S CB 1.807 65.069 63.200 0.104 0.000 0.944 358 S HN 0.669 nan 8.310 nan 0.000 0.536 359 K N 1.001 121.449 120.400 0.080 0.000 2.147 359 K HA -0.153 4.192 4.320 0.042 0.000 0.205 359 K C 2.244 178.774 176.600 -0.116 0.000 1.049 359 K CA 1.919 58.147 56.287 -0.098 0.000 0.936 359 K CB -0.595 31.975 32.500 0.118 0.000 0.722 359 K HN 0.824 nan 8.250 nan 0.000 0.446 360 Q N 0.810 120.588 119.800 -0.036 0.000 2.020 360 Q HA -0.231 4.135 4.340 0.042 0.000 0.202 360 Q C 1.762 177.727 176.000 -0.058 0.000 0.982 360 Q CA 2.212 57.996 55.803 -0.032 0.000 0.838 360 Q CB -0.237 28.498 28.738 -0.006 0.000 0.899 360 Q HN 0.653 nan 8.270 nan 0.000 0.423 361 E N -0.885 119.283 120.200 -0.053 0.000 2.204 361 E HA -0.230 4.146 4.350 0.042 0.000 0.194 361 E C 1.876 178.403 176.600 -0.123 0.000 0.989 361 E CA 0.954 57.321 56.400 -0.057 0.000 0.824 361 E CB -0.639 29.058 29.700 -0.004 0.000 0.756 361 E HN 0.530 nan 8.360 nan 0.000 0.477 362 Y N 2.736 122.823 120.300 -0.355 0.000 2.145 362 Y HA -0.197 4.378 4.550 0.043 0.000 0.286 362 Y C 1.698 177.433 175.900 -0.274 0.000 1.145 362 Y CA 2.076 59.900 58.100 -0.459 0.000 1.148 362 Y CB -0.185 37.607 38.460 -1.113 0.000 0.981 362 Y HN -0.088 nan 8.280 nan 0.000 0.507 363 D N 0.125 120.397 120.400 -0.212 0.000 2.149 363 D HA -0.216 4.449 4.640 0.042 0.000 0.198 363 D C 1.974 178.153 176.300 -0.200 0.000 0.990 363 D CA 1.988 55.887 54.000 -0.168 0.000 0.839 363 D CB -0.254 40.514 40.800 -0.055 0.000 0.948 363 D HN 0.810 nan 8.370 nan 0.000 0.460 364 E N -0.602 119.499 120.200 -0.166 0.000 2.190 364 E HA 0.071 4.446 4.350 0.042 0.000 0.191 364 E C 1.518 178.032 176.600 -0.144 0.000 0.978 364 E CA 0.629 56.953 56.400 -0.126 0.000 0.839 364 E CB 0.125 29.779 29.700 -0.076 0.000 0.787 364 E HN -0.059 nan 8.360 nan 0.000 0.473 365 S N -0.229 115.360 115.700 -0.184 0.000 2.526 365 S HA 0.373 4.869 4.470 0.042 0.000 0.220 365 S C 0.698 175.163 174.600 -0.224 0.000 1.017 365 S CA 0.092 58.202 58.200 -0.150 0.000 0.930 365 S CB 1.109 64.270 63.200 -0.065 0.000 0.856 365 S HN 0.614 nan 8.310 nan 0.000 0.497 366 G N 2.502 111.023 108.800 -0.464 0.000 2.725 366 G HA2 -0.179 3.806 3.960 0.042 0.000 0.220 366 G HA3 -0.179 3.806 3.960 0.042 0.000 0.220 366 G C -2.462 172.214 174.900 -0.373 0.000 1.357 366 G CA -0.321 44.410 45.100 -0.615 0.000 0.866 366 G HN 0.120 nan 8.290 nan 0.000 0.548 367 P HA -0.056 nan 4.420 nan 0.000 0.220 367 P C 2.054 179.370 177.300 0.026 0.000 1.148 367 P CA 2.364 65.554 63.100 0.150 0.000 0.803 367 P CB -0.270 31.536 31.700 0.176 0.000 0.782 368 S N 0.376 116.081 115.700 0.008 0.000 2.469 368 S HA -0.133 4.362 4.470 0.042 0.000 0.238 368 S C 1.899 176.531 174.600 0.052 0.000 0.998 368 S CA 0.869 59.095 58.200 0.042 0.000 0.957 368 S CB -1.645 61.620 63.200 0.110 0.000 0.764 368 S HN 0.344 nan 8.310 nan 0.000 0.514 369 I N -1.188 119.413 120.570 0.051 0.000 3.111 369 I HA 0.121 4.316 4.170 0.042 0.000 0.272 369 I C 2.141 178.216 176.117 -0.070 0.000 1.268 369 I CA 0.362 61.729 61.300 0.111 0.000 1.467 369 I CB -0.457 37.605 38.000 0.103 0.000 1.087 369 I HN 0.210 nan 8.210 nan 0.000 0.467 370 V N 2.743 122.589 119.914 -0.114 0.000 2.332 370 V HA -0.303 3.843 4.120 0.042 0.000 0.248 370 V C 2.700 178.708 176.094 -0.144 0.000 1.055 370 V CA 2.323 64.550 62.300 -0.123 0.000 1.038 370 V CB -0.789 30.987 31.823 -0.078 0.000 0.651 370 V HN 0.554 nan 8.190 nan 0.000 0.450 371 H N 0.652 119.777 119.070 0.092 0.000 2.267 371 H HA -0.181 4.400 4.556 0.042 0.000 0.297 371 H C 2.293 177.700 175.328 0.132 0.000 1.080 371 H CA 2.220 58.338 56.048 0.116 0.000 1.278 371 H CB -1.190 28.657 29.762 0.143 0.000 1.365 371 H HN 0.815 nan 8.280 nan 0.000 0.489 372 H N 0.921 120.117 119.070 0.209 0.000 2.502 372 H HA 0.050 4.631 4.556 0.042 0.000 0.283 372 H C 1.491 176.919 175.328 0.167 0.000 1.015 372 H CA 0.570 56.706 56.048 0.148 0.000 1.298 372 H CB 0.123 29.924 29.762 0.064 0.000 1.411 372 H HN 0.065 nan 8.280 nan 0.000 0.556 373 K N 0.963 121.058 120.400 -0.508 0.000 2.148 373 K HA 0.011 4.356 4.320 0.042 0.000 0.204 373 K C 1.315 177.854 176.600 -0.102 0.000 1.050 373 K CA 0.834 56.931 56.287 -0.316 0.000 0.942 373 K CB -0.198 32.139 32.500 -0.271 0.000 0.724 373 K HN 0.346 nan 8.250 nan 0.000 0.446 374 C N 1.244 120.455 119.300 -0.147 0.000 2.647 374 C HA 0.303 4.788 4.460 0.042 0.000 0.296 374 C C 0.698 175.704 174.990 0.027 0.000 1.403 374 C CA -1.388 57.451 59.018 -0.298 0.000 1.781 374 C CB -1.924 25.418 27.740 -0.664 0.000 2.464 374 C HN 0.220 nan 8.230 nan 0.000 0.559 375 F N 0.000 119.980 119.950 0.050 0.000 2.286 375 F HA 0.000 4.552 4.527 0.042 0.000 0.279 375 F CA 0.000 58.088 58.000 0.147 0.000 1.383 375 F CB 0.000 39.119 39.000 0.199 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574