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 3dan_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDPSSKPLRE IPGSYGIPFF QPIKDRLEYF YGTGGRDEYF RSRMQKYQST DATA SEQUENCE VFRANMPPGP FVSSNPKVIV LLDAKSFPIL FDVSKVEKKD LFTGTYMPST DATA SEQUENCE KLTGGYRVLS YLDPSEPRHA QLKNLLFFML KNSSNRVIPQ FETTYTELFE DATA SEQUENCE GLEAELAKNG KAAFNDVGEQ AAFRFLGRAY FNSNPEETKL GTSAPTLISS DATA SEQUENCE WVLFNLAPTL DLGLPWFLQE PLLHTFRLPA FLIKSTYNKL YDYFQSVATP DATA SEQUENCE VMEQAEKLGV PKDEAVHNIL FAVCFNTFGG VKILFPNTLK WIGLAGENLH DATA SEQUENCE TQLAEEIRGA IKSYGDGNVT LEAIEQMPLT KSVVYESLRI EPPVPPQYGK DATA SEQUENCE AKSNFTIESH DATFEVKKGE MLFGYQPFAT KDPKVFDRPE EYVPDRFVGD DATA SEQUENCE GEALLKYVWW SNGPETESPT VENKQCAGKD FVVLITRLFV IELFRRYDSF DATA SEQUENCE EIELGESPLG AAVTLTFLKR ASI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 D N 3.265 123.675 120.400 0.018 0.000 2.458 2 D HA 0.147 4.804 4.640 0.027 0.000 0.243 2 D C -1.514 174.794 176.300 0.013 0.000 1.146 2 D CA -0.782 53.227 54.000 0.015 0.000 0.877 2 D CB 1.375 42.180 40.800 0.008 0.000 1.176 2 D HN 0.444 nan 8.370 nan 0.000 0.461 3 P HA -0.150 nan 4.420 nan 0.000 0.223 3 P C 1.087 178.383 177.300 -0.007 0.000 1.144 3 P CA 0.789 63.892 63.100 0.005 0.000 0.783 3 P CB 0.087 31.793 31.700 0.009 0.000 0.771 4 S N -1.465 114.233 115.700 -0.003 0.000 2.515 4 S HA 0.038 4.524 4.470 0.027 0.000 0.231 4 S C 1.723 176.316 174.600 -0.011 0.000 0.987 4 S CA 0.546 58.742 58.200 -0.008 0.000 0.936 4 S CB -0.903 62.295 63.200 -0.004 0.000 0.766 4 S HN 0.035 nan 8.310 nan 0.000 0.528 5 S N 0.919 116.615 115.700 -0.008 0.000 2.556 5 S HA 0.263 4.749 4.470 0.027 0.000 0.216 5 S C 0.085 174.676 174.600 -0.016 0.000 0.970 5 S CA -0.354 57.841 58.200 -0.008 0.000 0.912 5 S CB 0.099 63.299 63.200 0.000 0.000 0.790 5 S HN 0.486 nan 8.310 nan 0.000 0.504 6 K N 3.527 123.910 120.400 -0.028 0.000 2.357 6 K HA 0.257 4.593 4.320 0.027 0.000 0.251 6 K C -2.757 173.790 176.600 -0.088 0.000 1.069 6 K CA -1.942 54.312 56.287 -0.055 0.000 0.994 6 K CB 0.906 33.372 32.500 -0.057 0.000 1.411 6 K HN 0.144 nan 8.250 nan 0.000 0.450 7 P HA -0.080 nan 4.420 nan 0.000 0.267 7 P C -0.466 176.741 177.300 -0.155 0.000 1.200 7 P CA -0.561 62.485 63.100 -0.091 0.000 0.772 7 P CB 0.694 32.356 31.700 -0.062 0.000 0.855 8 L N 3.993 125.143 121.223 -0.122 0.000 2.361 8 L HA 0.247 4.603 4.340 0.027 0.000 0.278 8 L C 0.263 177.061 176.870 -0.121 0.000 1.113 8 L CA 0.549 55.303 54.840 -0.142 0.000 0.849 8 L CB -0.322 41.693 42.059 -0.074 0.000 1.155 8 L HN 0.302 nan 8.230 nan 0.000 0.452 9 R N 3.387 123.784 120.500 -0.173 0.000 2.888 9 R HA 0.380 4.736 4.340 0.027 0.000 0.266 9 R C -0.902 175.473 176.300 0.126 0.000 1.020 9 R CA -0.880 55.201 56.100 -0.032 0.000 0.963 9 R CB 1.342 31.629 30.300 -0.022 0.000 1.197 9 R HN 0.732 nan 8.270 nan 0.000 0.481 10 E N 1.509 121.790 120.200 0.136 0.000 2.366 10 E HA 0.145 4.511 4.350 0.027 0.000 0.266 10 E C -0.350 176.372 176.600 0.203 0.000 1.051 10 E CA -0.398 56.083 56.400 0.135 0.000 0.884 10 E CB 0.677 30.410 29.700 0.055 0.000 1.006 10 E HN 0.368 nan 8.360 nan 0.000 0.417 11 I N 6.671 127.304 120.570 0.105 0.000 2.517 11 I HA 0.088 4.274 4.170 0.027 0.000 0.285 11 I C -1.627 174.386 176.117 -0.173 0.000 1.106 11 I CA -1.602 59.629 61.300 -0.115 0.000 1.402 11 I CB 0.264 38.133 38.000 -0.217 0.000 1.399 11 I HN 0.448 nan 8.210 nan 0.000 0.535 12 P HA 0.287 nan 4.420 nan 0.000 0.272 12 P C 0.020 176.899 177.300 -0.702 0.000 1.230 12 P CA 0.255 63.104 63.100 -0.419 0.000 0.788 12 P CB 1.118 32.582 31.700 -0.394 0.000 0.949 13 G N -0.757 107.497 108.800 -0.910 0.000 2.587 13 G HA2 0.223 4.199 3.960 0.027 0.000 0.686 13 G HA3 0.223 4.199 3.960 0.027 0.000 0.686 13 G C -1.135 173.507 174.900 -0.429 0.000 1.236 13 G CA -0.181 44.484 45.100 -0.724 0.000 0.820 13 G HN 0.714 nan 8.290 nan 0.000 0.645 14 S N -1.034 114.465 115.700 -0.335 0.000 2.588 14 S HA 0.759 5.245 4.470 0.027 0.000 0.275 14 S C 0.139 174.534 174.600 -0.342 0.000 1.130 14 S CA -0.380 57.618 58.200 -0.337 0.000 0.855 14 S CB 1.301 64.432 63.200 -0.115 0.000 1.116 14 S HN 0.949 nan 8.310 nan 0.000 0.472 15 Y N 2.216 122.530 120.300 0.024 0.000 2.478 15 Y HA 0.392 4.958 4.550 0.027 0.000 0.261 15 Y C 1.807 177.730 175.900 0.038 0.000 1.127 15 Y CA 0.392 58.508 58.100 0.027 0.000 1.288 15 Y CB -0.391 38.080 38.460 0.019 0.000 1.084 15 Y HN 1.104 nan 8.280 nan 0.000 0.530 16 G N 1.267 110.160 108.800 0.155 0.000 2.601 16 G HA2 -0.316 3.660 3.960 0.027 0.000 0.252 16 G HA3 -0.316 3.660 3.960 0.027 0.000 0.252 16 G C -0.222 174.776 174.900 0.163 0.000 1.294 16 G CA -0.348 44.838 45.100 0.144 0.000 0.912 16 G HN 0.161 nan 8.290 nan 0.000 0.574 17 I N 2.940 123.627 120.570 0.196 0.000 2.581 17 I HA 0.090 4.276 4.170 0.027 0.000 0.285 17 I C -0.525 175.716 176.117 0.206 0.000 1.129 17 I CA -1.083 60.335 61.300 0.197 0.000 1.397 17 I CB 0.975 39.112 38.000 0.229 0.000 1.399 17 I HN 0.338 nan 8.210 nan 0.000 0.537 18 P HA -0.318 nan 4.420 nan 0.000 0.214 18 P C 1.431 178.825 177.300 0.158 0.000 0.989 18 P CA 1.886 65.069 63.100 0.140 0.000 1.008 18 P CB 0.021 31.799 31.700 0.129 0.000 0.747 19 F N -2.245 117.728 119.950 0.038 0.000 2.187 19 F HA -0.028 4.514 4.527 0.026 0.000 0.295 19 F C 2.293 178.108 175.800 0.024 0.000 1.091 19 F CA 0.823 58.818 58.000 -0.009 0.000 1.308 19 F CB -0.819 38.176 39.000 -0.009 0.000 1.030 19 F HN -0.198 nan 8.300 nan 0.000 0.487 20 F N 1.266 121.274 119.950 0.097 0.000 2.046 20 F HA -0.235 4.306 4.527 0.023 0.000 0.297 20 F C 2.587 178.351 175.800 -0.060 0.000 1.123 20 F CA 2.261 60.269 58.000 0.013 0.000 1.199 20 F CB -0.955 38.091 39.000 0.076 0.000 0.972 20 F HN 0.044 nan 8.300 nan 0.000 0.474 21 Q N 1.137 120.883 119.800 -0.092 0.000 2.096 21 Q HA -0.118 4.239 4.340 0.027 0.000 0.204 21 Q C -0.703 175.158 176.000 -0.232 0.000 0.982 21 Q CA 2.300 57.980 55.803 -0.205 0.000 0.850 21 Q CB -1.643 27.122 28.738 0.045 0.000 0.901 21 Q HN 0.293 nan 8.270 nan 0.000 0.422 22 P HA -0.136 nan 4.420 nan 0.000 0.220 22 P C 0.944 178.067 177.300 -0.296 0.000 1.148 22 P CA 1.194 64.165 63.100 -0.216 0.000 0.803 22 P CB -0.018 31.550 31.700 -0.221 0.000 0.782 23 I N 0.064 120.399 120.570 -0.391 0.000 2.333 23 I HA -0.152 4.034 4.170 0.027 0.000 0.246 23 I C 2.776 178.716 176.117 -0.295 0.000 1.106 23 I CA 1.213 62.294 61.300 -0.364 0.000 1.411 23 I CB -0.453 37.289 38.000 -0.430 0.000 1.082 23 I HN -0.078 nan 8.210 nan 0.000 0.420 24 K N 0.988 121.138 120.400 -0.416 0.000 2.057 24 K HA -0.219 4.118 4.320 0.027 0.000 0.207 24 K C 1.599 178.091 176.600 -0.179 0.000 1.049 24 K CA 1.797 57.874 56.287 -0.350 0.000 0.931 24 K CB 0.010 32.191 32.500 -0.533 0.000 0.714 24 K HN 0.211 nan 8.250 nan 0.000 0.440 25 D N 0.419 120.727 120.400 -0.153 0.000 2.144 25 D HA -0.166 4.490 4.640 0.027 0.000 0.200 25 D C 1.982 178.213 176.300 -0.115 0.000 0.978 25 D CA 1.197 55.183 54.000 -0.024 0.000 0.833 25 D CB -0.140 40.684 40.800 0.040 0.000 0.961 25 D HN 0.450 nan 8.370 nan 0.000 0.470 26 R N 0.826 121.205 120.500 -0.202 0.000 2.148 26 R HA -0.001 4.356 4.340 0.027 0.000 0.227 26 R C 2.180 178.456 176.300 -0.041 0.000 1.103 26 R CA 0.648 56.589 56.100 -0.265 0.000 0.983 26 R CB -0.592 29.586 30.300 -0.203 0.000 0.874 26 R HN 0.182 nan 8.270 nan 0.000 0.451 27 L N 0.952 122.202 121.223 0.045 0.000 2.093 27 L HA -0.067 4.290 4.340 0.027 0.000 0.208 27 L C 2.786 179.735 176.870 0.132 0.000 1.085 27 L CA 1.609 56.581 54.840 0.219 0.000 0.755 27 L CB -0.506 41.607 42.059 0.089 0.000 0.904 27 L HN 0.382 nan 8.230 nan 0.000 0.435 28 E N -0.199 120.018 120.200 0.029 0.000 2.072 28 E HA -0.277 4.089 4.350 0.027 0.000 0.191 28 E C 2.215 178.787 176.600 -0.047 0.000 0.985 28 E CA 1.249 57.673 56.400 0.041 0.000 0.801 28 E CB -0.152 29.619 29.700 0.119 0.000 0.750 28 E HN 0.436 nan 8.360 nan 0.000 0.452 29 Y N -0.253 119.787 120.300 -0.434 0.000 2.128 29 Y HA -0.260 4.307 4.550 0.027 0.000 0.284 29 Y C 1.701 177.185 175.900 -0.693 0.000 1.154 29 Y CA 2.060 59.645 58.100 -0.860 0.000 1.149 29 Y CB -0.183 37.430 38.460 -1.412 0.000 0.976 29 Y HN 0.058 nan 8.280 nan 0.000 0.505 30 F N -2.488 117.276 119.950 -0.309 0.000 2.473 30 F HA 0.012 4.555 4.527 0.026 0.000 0.294 30 F C 0.860 176.191 175.800 -0.783 0.000 1.103 30 F CA 0.705 58.328 58.000 -0.628 0.000 1.442 30 F CB -0.353 38.075 39.000 -0.954 0.000 1.097 30 F HN 0.047 nan 8.300 nan 0.000 0.547 31 Y N -1.187 119.214 120.300 0.167 0.000 2.527 31 Y HA 0.431 4.998 4.550 0.028 0.000 0.247 31 Y C 1.430 177.351 175.900 0.035 0.000 1.138 31 Y CA -0.877 57.284 58.100 0.103 0.000 1.228 31 Y CB -0.663 37.859 38.460 0.102 0.000 1.252 31 Y HN -0.158 nan 8.280 nan 0.000 0.531 32 G N 1.111 109.958 108.800 0.078 0.000 2.527 32 G HA2 0.307 4.284 3.960 0.027 0.000 0.248 32 G HA3 0.307 4.284 3.960 0.027 0.000 0.248 32 G C 0.203 175.122 174.900 0.030 0.000 1.231 32 G CA -0.215 44.911 45.100 0.043 0.000 0.838 32 G HN 0.189 nan 8.290 nan 0.000 0.570 33 T N -1.237 113.335 114.554 0.030 0.000 2.902 33 T HA 0.411 4.777 4.350 0.027 0.000 0.301 33 T C 1.458 176.169 174.700 0.019 0.000 1.012 33 T CA 0.648 62.766 62.100 0.031 0.000 1.151 33 T CB 1.037 69.922 68.868 0.028 0.000 0.946 33 T HN 2.170 nan 8.240 nan 0.000 0.542 34 G N 1.895 110.711 108.800 0.027 0.000 2.195 34 G HA2 0.191 4.168 3.960 0.027 0.000 0.246 34 G HA3 0.191 4.168 3.960 0.027 0.000 0.246 34 G C 1.076 175.983 174.900 0.011 0.000 0.984 34 G CA 0.367 45.487 45.100 0.033 0.000 0.633 34 G HN 2.395 nan 8.290 nan 0.000 0.525 35 G N 0.359 109.137 108.800 -0.035 0.000 2.641 35 G HA2 -0.120 3.856 3.960 0.027 0.000 0.254 35 G HA3 -0.120 3.856 3.960 0.027 0.000 0.254 35 G C 1.064 175.809 174.900 -0.257 0.000 1.315 35 G CA 1.736 46.760 45.100 -0.128 0.000 0.907 35 G HN 1.755 nan 8.290 nan 0.000 0.572 36 R N -0.371 119.849 120.500 -0.467 0.000 2.120 36 R HA -0.062 4.294 4.340 0.027 0.000 0.234 36 R C 1.652 177.759 176.300 -0.321 0.000 1.123 36 R CA 2.182 57.830 56.100 -0.753 0.000 0.975 36 R CB -0.481 29.185 30.300 -1.056 0.000 0.866 36 R HN 0.486 nan 8.270 nan 0.000 0.446 37 D N 1.182 121.585 120.400 0.005 0.000 2.117 37 D HA -0.179 4.477 4.640 0.027 0.000 0.197 37 D C 1.781 178.254 176.300 0.288 0.000 0.987 37 D CA 1.523 55.707 54.000 0.307 0.000 0.829 37 D CB -0.182 40.879 40.800 0.434 0.000 0.961 37 D HN 0.341 nan 8.370 nan 0.000 0.460 38 E N -0.374 119.900 120.200 0.123 0.000 2.208 38 E HA -0.168 4.198 4.350 0.027 0.000 0.193 38 E C 1.918 178.520 176.600 0.004 0.000 0.988 38 E CA 0.547 56.999 56.400 0.087 0.000 0.828 38 E CB -0.423 29.299 29.700 0.036 0.000 0.763 38 E HN 0.360 nan 8.360 nan 0.000 0.478 39 Y N -0.308 119.831 120.300 -0.269 0.000 2.128 39 Y HA -0.245 4.321 4.550 0.027 0.000 0.284 39 Y C 1.508 177.209 175.900 -0.332 0.000 1.154 39 Y CA 2.109 59.963 58.100 -0.410 0.000 1.149 39 Y CB -0.345 37.676 38.460 -0.731 0.000 0.976 39 Y HN 0.081 nan 8.280 nan 0.000 0.505 40 F N -0.425 119.550 119.950 0.041 0.000 2.187 40 F HA 0.016 4.560 4.527 0.028 0.000 0.295 40 F C 2.698 178.613 175.800 0.192 0.000 1.091 40 F CA 1.457 59.503 58.000 0.076 0.000 1.308 40 F CB -0.939 37.925 39.000 -0.227 0.000 1.030 40 F HN -0.118 nan 8.300 nan 0.000 0.487 41 R N 0.757 121.539 120.500 0.471 0.000 2.081 41 R HA -0.165 4.192 4.340 0.027 0.000 0.235 41 R C 2.446 178.822 176.300 0.127 0.000 1.131 41 R CA 1.783 58.128 56.100 0.408 0.000 0.960 41 R CB -0.430 30.082 30.300 0.353 0.000 0.856 41 R HN 0.411 nan 8.270 nan 0.000 0.436 42 S N 0.107 115.806 115.700 -0.001 0.000 2.382 42 S HA -0.141 4.345 4.470 0.027 0.000 0.228 42 S C 1.947 176.385 174.600 -0.271 0.000 1.027 42 S CA 0.917 59.040 58.200 -0.128 0.000 0.991 42 S CB -0.277 62.825 63.200 -0.163 0.000 0.823 42 S HN 0.392 nan 8.310 nan 0.000 0.469 43 R N 0.168 120.441 120.500 -0.379 0.000 2.090 43 R HA 0.201 4.557 4.340 0.027 0.000 0.228 43 R C 2.577 178.505 176.300 -0.620 0.000 1.110 43 R CA 1.308 56.977 56.100 -0.718 0.000 0.973 43 R CB -0.392 29.242 30.300 -1.110 0.000 0.869 43 R HN 0.488 nan 8.270 nan 0.000 0.440 44 M N 0.813 120.284 119.600 -0.216 0.000 2.117 44 M HA -0.251 4.245 4.480 0.027 0.000 0.262 44 M C 2.375 178.694 176.300 0.031 0.000 1.065 44 M CA 1.747 57.117 55.300 0.117 0.000 1.114 44 M CB -0.013 32.795 32.600 0.346 0.000 1.361 44 M HN 0.143 nan 8.290 nan 0.000 0.408 45 Q N 0.385 120.162 119.800 -0.039 0.000 2.046 45 Q HA -0.249 4.107 4.340 0.027 0.000 0.200 45 Q C 2.074 177.993 176.000 -0.134 0.000 0.975 45 Q CA 1.920 57.691 55.803 -0.053 0.000 0.836 45 Q CB -0.177 28.527 28.738 -0.056 0.000 0.896 45 Q HN 0.523 nan 8.270 nan 0.000 0.428 46 K N -0.584 119.638 120.400 -0.297 0.000 2.044 46 K HA -0.199 4.138 4.320 0.027 0.000 0.210 46 K C 1.237 177.579 176.600 -0.430 0.000 1.049 46 K CA 1.662 57.672 56.287 -0.462 0.000 0.927 46 K CB -0.102 31.920 32.500 -0.797 0.000 0.713 46 K HN 0.284 nan 8.250 nan 0.000 0.443 47 Y N 0.840 121.071 120.300 -0.115 0.000 2.457 47 Y HA 0.170 4.736 4.550 0.027 0.000 0.263 47 Y C 0.076 175.994 175.900 0.030 0.000 1.164 47 Y CA -0.214 57.858 58.100 -0.047 0.000 1.274 47 Y CB 0.337 38.757 38.460 -0.066 0.000 1.097 47 Y HN 0.080 nan 8.280 nan 0.000 0.523 48 Q N 0.672 120.551 119.800 0.132 0.000 2.435 48 Q HA -0.218 4.138 4.340 0.027 0.000 0.312 48 Q C -0.230 175.895 176.000 0.209 0.000 1.333 48 Q CA 1.185 57.071 55.803 0.139 0.000 0.883 48 Q CB -1.695 27.108 28.738 0.109 0.000 1.170 48 Q HN 0.362 nan 8.270 nan 0.000 0.443 49 S N -1.720 114.142 115.700 0.270 0.000 2.535 49 S HA 0.487 4.973 4.470 0.027 0.000 0.272 49 S C 0.680 175.517 174.600 0.394 0.000 1.149 49 S CA 0.138 58.531 58.200 0.321 0.000 0.888 49 S CB 1.467 64.864 63.200 0.328 0.000 1.110 49 S HN 0.264 nan 8.310 nan 0.000 0.463 50 T N 0.313 115.052 114.554 0.309 0.000 3.107 50 T HA 0.330 4.697 4.350 0.027 0.000 0.249 50 T C 0.167 174.912 174.700 0.075 0.000 1.096 50 T CA 0.037 62.302 62.100 0.275 0.000 1.012 50 T CB -0.161 68.838 68.868 0.219 0.000 0.977 50 T HN 0.353 nan 8.240 nan 0.000 0.527 51 V N 2.778 122.698 119.914 0.009 0.000 2.483 51 V HA 0.756 4.892 4.120 0.027 0.000 0.297 51 V C -0.953 174.968 176.094 -0.289 0.000 1.027 51 V CA -1.165 60.935 62.300 -0.333 0.000 0.855 51 V CB 1.053 32.553 31.823 -0.539 0.000 0.995 51 V HN 0.578 nan 8.190 nan 0.000 0.424 52 F N 2.082 121.903 119.950 -0.215 0.000 2.741 52 F HA 0.726 5.269 4.527 0.027 0.000 0.311 52 F C -0.708 174.987 175.800 -0.175 0.000 1.149 52 F CA -1.513 56.336 58.000 -0.252 0.000 0.930 52 F CB 1.274 40.191 39.000 -0.140 0.000 1.312 52 F HN 0.246 nan 8.300 nan 0.000 0.450 53 R N 1.341 121.837 120.500 -0.008 0.000 2.490 53 R HA 0.868 5.224 4.340 0.027 0.000 0.278 53 R C -0.742 175.637 176.300 0.131 0.000 1.069 53 R CA -0.439 55.630 56.100 -0.052 0.000 1.080 53 R CB 1.364 31.392 30.300 -0.453 0.000 1.030 53 R HN 1.035 nan 8.270 nan 0.000 0.491 54 A N 2.198 125.188 122.820 0.282 0.000 2.597 54 A HA 0.349 4.686 4.320 0.027 0.000 0.292 54 A C -1.462 176.361 177.584 0.398 0.000 1.057 54 A CA -1.001 51.236 52.037 0.334 0.000 0.674 54 A CB 1.444 20.706 19.000 0.437 0.000 1.278 54 A HN 0.643 nan 8.150 nan 0.000 0.416 55 N N 0.794 119.675 118.700 0.302 0.000 2.509 55 N HA 0.658 5.415 4.740 0.027 0.000 0.287 55 N C -0.754 174.785 175.510 0.047 0.000 1.121 55 N CA -0.088 53.055 53.050 0.155 0.000 0.977 55 N CB 1.139 39.677 38.487 0.085 0.000 1.167 55 N HN 0.597 nan 8.380 nan 0.000 0.476 56 M N 1.159 120.693 119.600 -0.109 0.000 2.644 56 M HA 0.505 5.002 4.480 0.027 0.000 0.304 56 M C -2.337 173.722 176.300 -0.402 0.000 1.215 56 M CA -2.112 53.004 55.300 -0.307 0.000 0.871 56 M CB 1.548 33.982 32.600 -0.277 0.000 1.740 56 M HN 0.118 nan 8.290 nan 0.000 0.464 57 P HA 0.196 nan 4.420 nan 0.000 0.273 57 P C -1.954 175.142 177.300 -0.340 0.000 1.250 57 P CA -0.632 62.136 63.100 -0.554 0.000 0.793 57 P CB 0.041 31.238 31.700 -0.838 0.000 1.011 58 P HA 0.036 nan 4.420 nan 0.000 0.240 58 P C 0.576 177.694 177.300 -0.304 0.000 1.190 58 P CA 0.902 63.795 63.100 -0.345 0.000 0.781 58 P CB -0.044 31.374 31.700 -0.470 0.000 0.931 59 G N 0.399 109.031 108.800 -0.281 0.000 2.760 59 G HA2 -0.188 3.788 3.960 0.027 0.000 0.246 59 G HA3 -0.188 3.788 3.960 0.027 0.000 0.246 59 G C -2.372 172.343 174.900 -0.308 0.000 1.359 59 G CA -0.427 44.496 45.100 -0.295 0.000 0.861 59 G HN 0.041 nan 8.290 nan 0.000 0.541 60 P HA -0.286 nan 4.420 nan 0.000 0.261 60 P C 1.633 178.761 177.300 -0.288 0.000 0.814 60 P CA 3.204 66.010 63.100 -0.490 0.000 1.087 60 P CB -0.387 30.720 31.700 -0.988 0.000 0.825 61 F N -1.991 117.931 119.950 -0.046 0.000 2.161 61 F HA -0.150 4.389 4.527 0.021 0.000 0.300 61 F C 2.445 178.231 175.800 -0.023 0.000 1.089 61 F CA 1.042 59.036 58.000 -0.010 0.000 1.282 61 F CB -1.758 37.207 39.000 -0.059 0.000 1.010 61 F HN -0.121 nan 8.300 nan 0.000 0.485 62 V N -1.304 118.630 119.914 0.034 0.000 2.358 62 V HA -0.147 3.989 4.120 0.027 0.000 0.246 62 V C 1.148 177.240 176.094 -0.004 0.000 1.047 62 V CA 1.516 63.801 62.300 -0.024 0.000 1.035 62 V CB -0.518 31.166 31.823 -0.231 0.000 0.658 62 V HN 0.283 nan 8.190 nan 0.000 0.452 63 S N -0.390 115.278 115.700 -0.055 0.000 2.437 63 S HA 0.265 4.751 4.470 0.027 0.000 0.305 63 S C 1.055 175.649 174.600 -0.010 0.000 1.109 63 S CA -0.019 58.175 58.200 -0.010 0.000 1.099 63 S CB 1.602 64.771 63.200 -0.052 0.000 1.004 63 S HN 0.494 nan 8.310 nan 0.000 0.475 64 S N 3.523 119.236 115.700 0.021 0.000 2.603 64 S HA 0.169 4.656 4.470 0.027 0.000 0.220 64 S C 0.386 174.979 174.600 -0.013 0.000 0.967 64 S CA -0.117 58.096 58.200 0.022 0.000 0.920 64 S CB -0.396 62.827 63.200 0.037 0.000 0.773 64 S HN 0.669 nan 8.310 nan 0.000 0.529 65 N N 1.107 119.784 118.700 -0.039 0.000 2.699 65 N HA 0.277 5.034 4.740 0.027 0.000 0.271 65 N C -2.862 172.591 175.510 -0.095 0.000 1.216 65 N CA -1.360 51.646 53.050 -0.072 0.000 0.844 65 N CB 1.905 40.353 38.487 -0.064 0.000 1.462 65 N HN -0.039 nan 8.380 nan 0.000 0.555 66 P HA 0.083 nan 4.420 nan 0.000 0.255 66 P C -0.501 176.717 177.300 -0.137 0.000 1.248 66 P CA 0.207 63.228 63.100 -0.130 0.000 0.807 66 P CB 0.436 32.048 31.700 -0.148 0.000 1.150 67 K N 1.226 121.476 120.400 -0.249 0.000 2.339 67 K HA 0.349 4.685 4.320 0.027 0.000 0.286 67 K C 0.470 176.972 176.600 -0.164 0.000 1.050 67 K CA -0.282 55.737 56.287 -0.447 0.000 0.956 67 K CB 1.199 33.074 32.500 -1.042 0.000 0.990 67 K HN -0.030 nan 8.250 nan 0.000 0.475 68 V N 0.128 120.085 119.914 0.071 0.000 3.182 68 V HA 0.599 4.735 4.120 0.027 0.000 0.308 68 V C -0.831 175.389 176.094 0.211 0.000 1.240 68 V CA -1.198 61.187 62.300 0.141 0.000 1.063 68 V CB 1.700 33.616 31.823 0.156 0.000 1.076 68 V HN 0.614 nan 8.190 nan 0.000 0.446 69 I N 1.536 122.170 120.570 0.106 0.000 2.382 69 I HA 0.488 4.675 4.170 0.027 0.000 0.286 69 I C -0.532 175.541 176.117 -0.073 0.000 1.002 69 I CA -0.911 60.387 61.300 -0.004 0.000 1.135 69 I CB 1.885 39.848 38.000 -0.062 0.000 1.288 69 I HN 0.483 nan 8.210 nan 0.000 0.448 70 V N 7.551 127.340 119.914 -0.210 0.000 2.498 70 V HA 0.326 4.462 4.120 0.027 0.000 0.279 70 V C 0.123 175.925 176.094 -0.487 0.000 1.048 70 V CA -0.347 61.763 62.300 -0.317 0.000 0.967 70 V CB 1.266 32.762 31.823 -0.546 0.000 0.988 70 V HN 0.453 nan 8.190 nan 0.000 0.473 71 L N 6.039 127.035 121.223 -0.378 0.000 2.343 71 L HA 0.496 4.853 4.340 0.027 0.000 0.278 71 L C 0.256 177.047 176.870 -0.132 0.000 0.996 71 L CA -0.289 54.395 54.840 -0.260 0.000 0.831 71 L CB 1.614 43.522 42.059 -0.252 0.000 1.232 71 L HN 0.555 nan 8.230 nan 0.000 0.413 72 L N 1.325 122.540 121.223 -0.013 0.000 2.817 72 L HA 0.194 4.550 4.340 0.027 0.000 0.248 72 L C 0.410 177.425 176.870 0.241 0.000 1.133 72 L CA -0.041 54.893 54.840 0.155 0.000 0.935 72 L CB 0.262 42.490 42.059 0.282 0.000 1.266 72 L HN 0.681 nan 8.230 nan 0.000 0.535 73 D N -0.062 120.446 120.400 0.180 0.000 2.326 73 D HA 0.265 4.922 4.640 0.027 0.000 0.248 73 D C 0.690 177.115 176.300 0.207 0.000 1.001 73 D CA -0.247 53.855 54.000 0.170 0.000 0.961 73 D CB 2.546 43.362 40.800 0.027 0.000 1.183 73 D HN -0.105 nan 8.370 nan 0.000 0.502 74 A N 0.330 123.298 122.820 0.246 0.000 2.168 74 A HA -0.115 4.221 4.320 0.027 0.000 0.215 74 A C 1.935 179.729 177.584 0.351 0.000 1.152 74 A CA 1.177 53.460 52.037 0.410 0.000 0.716 74 A CB -0.394 18.753 19.000 0.245 0.000 0.794 74 A HN 0.491 nan 8.150 nan 0.000 0.465 75 K N 0.729 121.156 120.400 0.046 0.000 2.137 75 K HA -0.035 4.302 4.320 0.027 0.000 0.202 75 K C 2.126 178.741 176.600 0.024 0.000 1.052 75 K CA 1.828 58.123 56.287 0.014 0.000 0.961 75 K CB -0.292 32.084 32.500 -0.206 0.000 0.741 75 K HN 0.459 nan 8.250 nan 0.000 0.452 76 S N -0.663 115.036 115.700 -0.001 0.000 2.421 76 S HA -0.020 4.466 4.470 0.027 0.000 0.224 76 S C 2.001 176.555 174.600 -0.077 0.000 1.035 76 S CA 0.212 58.404 58.200 -0.014 0.000 0.953 76 S CB -0.825 62.370 63.200 -0.009 0.000 0.810 76 S HN 0.269 nan 8.310 nan 0.000 0.497 77 F N 4.061 123.893 119.950 -0.198 0.000 2.085 77 F HA -0.069 4.475 4.527 0.027 0.000 0.299 77 F C -1.102 174.249 175.800 -0.749 0.000 1.096 77 F CA 1.845 59.612 58.000 -0.389 0.000 1.227 77 F CB -1.338 37.509 39.000 -0.254 0.000 0.983 77 F HN 0.219 nan 8.300 nan 0.000 0.482 78 P HA -0.217 nan 4.420 nan 0.000 0.222 78 P C 1.740 178.617 177.300 -0.705 0.000 1.142 78 P CA 1.285 63.871 63.100 -0.857 0.000 0.788 78 P CB -0.212 31.310 31.700 -0.296 0.000 0.767 79 I N -0.932 119.339 120.570 -0.499 0.000 2.423 79 I HA -0.204 3.982 4.170 0.027 0.000 0.254 79 I C 1.702 177.560 176.117 -0.432 0.000 1.151 79 I CA 1.411 62.486 61.300 -0.376 0.000 1.421 79 I CB -0.679 37.178 38.000 -0.239 0.000 1.079 79 I HN -0.126 nan 8.210 nan 0.000 0.431 80 L N -0.853 119.960 121.223 -0.683 0.000 2.362 80 L HA -0.147 4.210 4.340 0.027 0.000 0.219 80 L C 1.629 178.299 176.870 -0.334 0.000 1.134 80 L CA 0.600 55.085 54.840 -0.592 0.000 0.807 80 L CB -0.563 40.955 42.059 -0.902 0.000 0.927 80 L HN 0.189 nan 8.230 nan 0.000 0.447 81 F N -1.653 118.140 119.950 -0.260 0.000 2.619 81 F HA 0.087 4.631 4.527 0.027 0.000 0.293 81 F C 1.201 176.907 175.800 -0.157 0.000 1.119 81 F CA -0.711 57.172 58.000 -0.194 0.000 1.445 81 F CB -0.444 38.427 39.000 -0.216 0.000 1.119 81 F HN -0.088 nan 8.300 nan 0.000 0.573 82 D N 1.643 122.024 120.400 -0.032 0.000 2.416 82 D HA 0.065 4.722 4.640 0.027 0.000 0.240 82 D C 1.415 177.661 176.300 -0.090 0.000 1.250 82 D CA 0.193 54.145 54.000 -0.080 0.000 0.967 82 D CB 0.825 41.524 40.800 -0.168 0.000 1.059 82 D HN 0.127 nan 8.370 nan 0.000 0.512 83 V N 1.821 121.703 119.914 -0.053 0.000 3.241 83 V HA -0.121 4.015 4.120 0.027 0.000 0.269 83 V C 1.860 177.916 176.094 -0.063 0.000 1.151 83 V CA 1.375 63.642 62.300 -0.055 0.000 1.158 83 V CB -0.846 30.946 31.823 -0.052 0.000 0.764 83 V HN 0.461 nan 8.190 nan 0.000 0.508 84 S N -0.146 115.507 115.700 -0.078 0.000 2.496 84 S HA 0.069 4.555 4.470 0.027 0.000 0.224 84 S C 1.764 176.307 174.600 -0.095 0.000 0.996 84 S CA 0.671 58.826 58.200 -0.074 0.000 0.927 84 S CB -0.178 62.977 63.200 -0.074 0.000 0.774 84 S HN 0.695 nan 8.310 nan 0.000 0.524 85 K N 0.632 120.938 120.400 -0.157 0.000 2.399 85 K HA 0.280 4.616 4.320 0.027 0.000 0.196 85 K C 0.107 176.669 176.600 -0.063 0.000 1.117 85 K CA 0.463 56.613 56.287 -0.228 0.000 0.965 85 K CB 1.312 33.418 32.500 -0.657 0.000 0.983 85 K HN 0.434 nan 8.250 nan 0.000 0.531 86 V N -0.473 119.406 119.914 -0.058 0.000 2.604 86 V HA 0.419 4.556 4.120 0.027 0.000 0.305 86 V C -0.803 175.293 176.094 0.004 0.000 1.043 86 V CA -1.033 61.275 62.300 0.014 0.000 0.888 86 V CB 1.952 33.770 31.823 -0.007 0.000 0.995 86 V HN 0.074 nan 8.190 nan 0.000 0.429 87 E N 2.945 123.160 120.200 0.026 0.000 2.301 87 E HA 0.400 4.766 4.350 0.027 0.000 0.275 87 E C -0.579 176.033 176.600 0.020 0.000 1.030 87 E CA -0.737 55.670 56.400 0.012 0.000 0.852 87 E CB 1.008 30.720 29.700 0.020 0.000 1.060 87 E HN 0.682 nan 8.360 nan 0.000 0.401 88 K N 4.183 124.586 120.400 0.005 0.000 3.122 88 K HA 0.187 4.523 4.320 0.027 0.000 0.193 88 K C -0.829 175.789 176.600 0.030 0.000 1.141 88 K CA -0.254 56.050 56.287 0.028 0.000 0.975 88 K CB 0.624 33.132 32.500 0.013 0.000 1.173 88 K HN 0.328 nan 8.250 nan 0.000 0.546 89 K N 1.549 121.970 120.400 0.036 0.000 2.235 89 K HA 0.111 4.447 4.320 0.027 0.000 0.266 89 K C -0.656 175.985 176.600 0.069 0.000 0.980 89 K CA -0.174 56.139 56.287 0.042 0.000 0.849 89 K CB 0.728 33.239 32.500 0.019 0.000 1.098 89 K HN 0.167 nan 8.250 nan 0.000 0.445 90 D N 3.067 123.540 120.400 0.122 0.000 2.811 90 D HA -0.167 4.490 4.640 0.027 0.000 0.231 90 D C 0.090 176.474 176.300 0.139 0.000 1.157 90 D CA 1.229 55.320 54.000 0.152 0.000 0.716 90 D CB -0.893 39.917 40.800 0.016 0.000 1.077 90 D HN 0.482 nan 8.370 nan 0.000 0.428 91 L N -4.319 116.999 121.223 0.158 0.000 3.267 91 L HA 0.386 4.742 4.340 0.027 0.000 0.289 91 L C 1.289 178.216 176.870 0.095 0.000 1.260 91 L CA -0.568 54.302 54.840 0.050 0.000 1.034 91 L CB -0.568 41.512 42.059 0.036 0.000 1.413 91 L HN -0.109 nan 8.230 nan 0.000 0.594 92 F N 2.206 122.148 119.950 -0.012 0.000 2.161 92 F HA -0.123 4.420 4.527 0.027 0.000 0.300 92 F C 1.895 177.692 175.800 -0.005 0.000 1.089 92 F CA 2.048 59.990 58.000 -0.096 0.000 1.282 92 F CB -0.042 38.629 39.000 -0.549 0.000 1.010 92 F HN 0.360 nan 8.300 nan 0.000 0.485 93 T N -1.904 112.608 114.554 -0.071 0.000 3.214 93 T HA 0.604 4.971 4.350 0.027 0.000 0.264 93 T C 0.838 175.319 174.700 -0.366 0.000 1.012 93 T CA 0.157 62.118 62.100 -0.231 0.000 0.901 93 T CB -0.355 68.342 68.868 -0.284 0.000 1.070 93 T HN 0.703 nan 8.240 nan 0.000 0.561 94 G N 2.210 110.654 108.800 -0.594 0.000 2.513 94 G HA2 -0.267 3.710 3.960 0.027 0.000 0.227 94 G HA3 -0.267 3.710 3.960 0.027 0.000 0.227 94 G C 0.786 175.246 174.900 -0.735 0.000 1.176 94 G CA 0.346 44.639 45.100 -1.345 0.000 0.967 94 G HN 1.006 nan 8.290 nan 0.000 0.587 95 T N -0.882 113.409 114.554 -0.438 0.000 3.284 95 T HA 0.473 4.840 4.350 0.027 0.000 0.252 95 T C 0.398 175.112 174.700 0.024 0.000 1.144 95 T CA 1.708 63.720 62.100 -0.145 0.000 1.021 95 T CB -0.645 68.175 68.868 -0.080 0.000 0.984 95 T HN 1.906 nan 8.240 nan 0.000 0.545 96 Y N -1.457 118.754 120.300 -0.149 0.000 2.638 96 Y HA 0.717 5.285 4.550 0.029 0.000 0.335 96 Y C -1.323 174.553 175.900 -0.041 0.000 1.155 96 Y CA -2.091 55.961 58.100 -0.079 0.000 1.046 96 Y CB 1.658 40.080 38.460 -0.064 0.000 1.303 96 Y HN 0.048 nan 8.280 nan 0.000 0.460 97 M N 3.800 123.263 119.600 -0.229 0.000 2.327 97 M HA 0.592 5.088 4.480 0.027 0.000 0.298 97 M C -3.020 173.168 176.300 -0.187 0.000 1.065 97 M CA -1.932 53.151 55.300 -0.362 0.000 0.916 97 M CB 2.447 34.864 32.600 -0.306 0.000 1.630 97 M HN 0.574 nan 8.290 nan 0.000 0.442 98 P HA 0.053 nan 4.420 nan 0.000 0.269 98 P C -0.925 176.346 177.300 -0.049 0.000 1.215 98 P CA -0.071 63.053 63.100 0.041 0.000 0.780 98 P CB 0.683 32.440 31.700 0.095 0.000 0.898 99 S N 0.712 116.430 115.700 0.029 0.000 2.558 99 S HA 0.005 4.492 4.470 0.027 0.000 0.288 99 S C 1.407 175.978 174.600 -0.049 0.000 1.318 99 S CA 0.382 58.577 58.200 -0.008 0.000 1.056 99 S CB -0.300 62.921 63.200 0.036 0.000 0.853 99 S HN 0.610 nan 8.310 nan 0.000 0.505 100 T N 2.399 116.897 114.554 -0.093 0.000 3.113 100 T HA 0.048 4.414 4.350 0.027 0.000 0.263 100 T C 1.263 175.903 174.700 -0.100 0.000 1.143 100 T CA 0.672 62.704 62.100 -0.113 0.000 1.090 100 T CB -0.228 68.557 68.868 -0.139 0.000 0.922 100 T HN 0.719 nan 8.240 nan 0.000 0.521 101 K N 0.669 121.028 120.400 -0.068 0.000 2.365 101 K HA 0.202 4.538 4.320 0.027 0.000 0.199 101 K C 1.651 178.199 176.600 -0.087 0.000 1.045 101 K CA 0.566 56.808 56.287 -0.075 0.000 0.962 101 K CB -0.219 32.270 32.500 -0.019 0.000 0.759 101 K HN 0.405 nan 8.250 nan 0.000 0.469 102 L N 0.481 121.695 121.223 -0.015 0.000 2.558 102 L HA -0.001 4.356 4.340 0.027 0.000 0.225 102 L C 0.973 177.885 176.870 0.071 0.000 1.128 102 L CA 0.612 55.501 54.840 0.081 0.000 0.868 102 L CB 0.058 42.246 42.059 0.216 0.000 1.006 102 L HN 0.144 nan 8.230 nan 0.000 0.454 103 T N -3.931 110.613 114.554 -0.017 0.000 3.483 103 T HA 0.423 4.789 4.350 0.027 0.000 0.258 103 T C 1.054 175.654 174.700 -0.166 0.000 1.013 103 T CA 0.072 62.217 62.100 0.075 0.000 1.078 103 T CB 0.677 69.678 68.868 0.221 0.000 1.111 103 T HN 0.278 nan 8.240 nan 0.000 0.538 104 G N 0.609 109.139 108.800 -0.451 0.000 2.180 104 G HA2 0.028 4.005 3.960 0.027 0.000 0.263 104 G HA3 0.028 4.005 3.960 0.027 0.000 0.263 104 G C 1.177 175.768 174.900 -0.516 0.000 0.989 104 G CA 0.539 45.186 45.100 -0.754 0.000 0.692 104 G HN 2.038 nan 8.290 nan 0.000 0.526 105 G N -2.782 105.801 108.800 -0.360 0.000 2.175 105 G HA2 -0.205 3.771 3.960 0.027 0.000 0.244 105 G HA3 -0.205 3.771 3.960 0.027 0.000 0.244 105 G C 0.212 174.844 174.900 -0.447 0.000 0.982 105 G CA 0.737 45.605 45.100 -0.387 0.000 0.641 105 G HN 1.274 nan 8.290 nan 0.000 0.527 106 Y N -0.020 120.183 120.300 -0.162 0.000 2.457 106 Y HA 0.707 5.274 4.550 0.028 0.000 0.333 106 Y C 1.100 176.928 175.900 -0.119 0.000 1.119 106 Y CA -1.013 57.023 58.100 -0.108 0.000 1.143 106 Y CB 1.042 39.462 38.460 -0.066 0.000 1.230 106 Y HN 0.012 nan 8.280 nan 0.000 0.469 107 R N 2.070 122.616 120.500 0.076 0.000 2.205 107 R HA 0.372 4.729 4.340 0.027 0.000 0.342 107 R C -0.625 175.678 176.300 0.003 0.000 1.058 107 R CA -0.564 55.520 56.100 -0.027 0.000 0.904 107 R CB 0.339 30.620 30.300 -0.031 0.000 1.089 107 R HN 0.566 nan 8.270 nan 0.000 0.471 108 V N 1.737 121.618 119.914 -0.055 0.000 3.185 108 V HA 0.030 4.167 4.120 0.027 0.000 0.305 108 V C 1.651 177.618 176.094 -0.211 0.000 1.090 108 V CA -0.562 61.630 62.300 -0.180 0.000 1.107 108 V CB 0.519 32.066 31.823 -0.459 0.000 1.061 108 V HN 0.707 nan 8.190 nan 0.000 0.480 109 L N 2.736 123.810 121.223 -0.248 0.000 2.034 109 L HA -0.192 4.164 4.340 0.027 0.000 0.217 109 L C 2.545 179.240 176.870 -0.292 0.000 1.077 109 L CA 2.767 57.468 54.840 -0.231 0.000 0.769 109 L CB -0.976 40.932 42.059 -0.252 0.000 0.890 109 L HN 0.937 nan 8.230 nan 0.000 0.435 110 S N -1.665 113.687 115.700 -0.579 0.000 2.440 110 S HA -0.182 4.304 4.470 0.027 0.000 0.238 110 S C 1.418 175.568 174.600 -0.749 0.000 1.010 110 S CA 1.470 59.136 58.200 -0.890 0.000 0.972 110 S CB -0.502 61.593 63.200 -1.841 0.000 0.774 110 S HN 0.630 nan 8.310 nan 0.000 0.501 111 Y N 0.722 120.828 120.300 -0.325 0.000 2.457 111 Y HA 0.383 4.950 4.550 0.028 0.000 0.263 111 Y C 0.474 176.324 175.900 -0.082 0.000 1.164 111 Y CA -0.323 57.687 58.100 -0.150 0.000 1.274 111 Y CB -0.131 38.230 38.460 -0.165 0.000 1.097 111 Y HN 0.105 nan 8.280 nan 0.000 0.523 112 L N 0.598 121.846 121.223 0.042 0.000 2.312 112 L HA 0.274 4.630 4.340 0.027 0.000 0.281 112 L C -0.183 176.687 176.870 0.000 0.000 1.070 112 L CA -0.660 54.214 54.840 0.055 0.000 0.805 112 L CB 0.949 43.062 42.059 0.090 0.000 1.174 112 L HN 0.019 nan 8.230 nan 0.000 0.434 113 D N 2.960 123.329 120.400 -0.052 0.000 2.313 113 D HA 0.180 4.836 4.640 0.027 0.000 0.247 113 D C -1.781 174.334 176.300 -0.309 0.000 1.094 113 D CA -1.472 52.441 54.000 -0.146 0.000 0.925 113 D CB 1.578 42.333 40.800 -0.075 0.000 1.188 113 D HN 0.219 nan 8.370 nan 0.000 0.430 114 P HA -0.109 nan 4.420 nan 0.000 0.223 114 P C 0.786 177.982 177.300 -0.173 0.000 1.144 114 P CA 0.904 63.676 63.100 -0.547 0.000 0.783 114 P CB 0.044 31.513 31.700 -0.385 0.000 0.771 115 S N -1.779 113.853 115.700 -0.114 0.000 2.515 115 S HA -0.046 4.441 4.470 0.027 0.000 0.231 115 S C 0.673 175.262 174.600 -0.018 0.000 0.987 115 S CA 0.286 58.458 58.200 -0.047 0.000 0.936 115 S CB -0.781 62.397 63.200 -0.037 0.000 0.766 115 S HN 0.222 nan 8.310 nan 0.000 0.528 116 E N 2.249 122.441 120.200 -0.012 0.000 2.229 116 E HA 0.217 4.584 4.350 0.027 0.000 0.283 116 E C -1.983 174.645 176.600 0.047 0.000 1.030 116 E CA -2.387 54.025 56.400 0.019 0.000 0.836 116 E CB 1.015 30.730 29.700 0.026 0.000 1.068 116 E HN 0.117 nan 8.360 nan 0.000 0.401 117 P HA -0.206 nan 4.420 nan 0.000 0.216 117 P C 1.195 178.509 177.300 0.024 0.000 1.154 117 P CA 1.002 64.118 63.100 0.027 0.000 0.865 117 P CB 0.259 31.967 31.700 0.013 0.000 0.789 118 R N -1.332 119.179 120.500 0.019 0.000 2.159 118 R HA -0.172 4.184 4.340 0.027 0.000 0.237 118 R C 2.289 178.578 176.300 -0.018 0.000 1.131 118 R CA 1.133 57.229 56.100 -0.008 0.000 0.982 118 R CB -1.563 28.733 30.300 -0.007 0.000 0.868 118 R HN 0.477 nan 8.270 nan 0.000 0.453 119 H N 0.297 119.331 119.070 -0.061 0.000 2.321 119 H HA -0.055 4.517 4.556 0.027 0.000 0.300 119 H C 1.584 176.858 175.328 -0.090 0.000 1.087 119 H CA 1.835 57.835 56.048 -0.080 0.000 1.319 119 H CB 0.266 29.991 29.762 -0.061 0.000 1.379 119 H HN 0.159 nan 8.280 nan 0.000 0.501 120 A N 1.000 123.820 122.820 0.001 0.000 1.898 120 A HA -0.173 4.163 4.320 0.027 0.000 0.216 120 A C 2.497 180.012 177.584 -0.115 0.000 1.181 120 A CA 1.492 53.502 52.037 -0.045 0.000 0.620 120 A CB -0.556 18.468 19.000 0.041 0.000 0.819 120 A HN 0.584 nan 8.150 nan 0.000 0.442 121 Q N -0.367 119.380 119.800 -0.089 0.000 2.020 121 Q HA -0.117 4.239 4.340 0.027 0.000 0.202 121 Q C 2.112 178.025 176.000 -0.146 0.000 0.982 121 Q CA 1.627 57.373 55.803 -0.095 0.000 0.838 121 Q CB -0.360 28.334 28.738 -0.072 0.000 0.899 121 Q HN 0.664 nan 8.270 nan 0.000 0.423 122 L N 0.443 121.556 121.223 -0.184 0.000 2.093 122 L HA -0.159 4.197 4.340 0.027 0.000 0.208 122 L C 2.508 179.190 176.870 -0.313 0.000 1.085 122 L CA 1.045 55.755 54.840 -0.217 0.000 0.755 122 L CB -0.302 41.632 42.059 -0.208 0.000 0.904 122 L HN 0.145 nan 8.230 nan 0.000 0.435 123 K N 0.490 120.619 120.400 -0.452 0.000 2.097 123 K HA -0.138 4.199 4.320 0.027 0.000 0.205 123 K C 1.785 177.923 176.600 -0.771 0.000 1.050 123 K CA 1.353 57.234 56.287 -0.677 0.000 0.938 123 K CB 0.014 32.030 32.500 -0.807 0.000 0.718 123 K HN 0.339 nan 8.250 nan 0.000 0.442 124 N N 0.313 118.776 118.700 -0.394 0.000 2.166 124 N HA -0.163 4.594 4.740 0.027 0.000 0.186 124 N C 1.641 177.133 175.510 -0.029 0.000 1.019 124 N CA 0.642 53.630 53.050 -0.103 0.000 0.856 124 N CB -0.005 38.486 38.487 0.007 0.000 0.993 124 N HN 0.060 nan 8.380 nan 0.000 0.426 125 L N 1.205 122.370 121.223 -0.098 0.000 2.046 125 L HA -0.073 4.283 4.340 0.027 0.000 0.208 125 L C 1.699 178.583 176.870 0.024 0.000 1.077 125 L CA 1.439 56.269 54.840 -0.016 0.000 0.747 125 L CB -0.363 41.653 42.059 -0.072 0.000 0.896 125 L HN 0.205 nan 8.230 nan 0.000 0.432 126 L N -1.964 119.181 121.223 -0.130 0.000 2.156 126 L HA -0.165 4.192 4.340 0.027 0.000 0.208 126 L C 2.401 179.274 176.870 0.005 0.000 1.095 126 L CA 0.645 55.406 54.840 -0.131 0.000 0.770 126 L CB -0.626 41.297 42.059 -0.227 0.000 0.914 126 L HN 0.199 nan 8.230 nan 0.000 0.439 127 F N -0.260 119.690 119.950 -0.001 0.000 2.171 127 F HA -0.243 4.301 4.527 0.028 0.000 0.300 127 F C 2.399 178.224 175.800 0.042 0.000 1.090 127 F CA 0.905 58.915 58.000 0.017 0.000 1.293 127 F CB -1.118 37.903 39.000 0.035 0.000 1.013 127 F HN 0.011 nan 8.300 nan 0.000 0.486 128 F N 0.345 120.379 119.950 0.141 0.000 2.102 128 F HA -0.241 4.303 4.527 0.027 0.000 0.298 128 F C 2.546 178.361 175.800 0.025 0.000 1.105 128 F CA 1.735 59.774 58.000 0.065 0.000 1.239 128 F CB -0.578 38.440 39.000 0.029 0.000 0.991 128 F HN -0.012 nan 8.300 nan 0.000 0.474 129 M N -0.147 119.378 119.600 -0.124 0.000 2.108 129 M HA -0.213 4.284 4.480 0.027 0.000 0.261 129 M C 1.998 178.128 176.300 -0.283 0.000 1.066 129 M CA 1.889 57.019 55.300 -0.284 0.000 1.107 129 M CB -0.345 32.111 32.600 -0.239 0.000 1.356 129 M HN 0.333 nan 8.290 nan 0.000 0.406 130 L N -0.026 121.101 121.223 -0.160 0.000 2.027 130 L HA -0.208 4.149 4.340 0.027 0.000 0.206 130 L C 2.557 179.411 176.870 -0.027 0.000 1.074 130 L CA 1.213 56.013 54.840 -0.067 0.000 0.745 130 L CB -0.770 41.311 42.059 0.036 0.000 0.898 130 L HN 0.254 nan 8.230 nan 0.000 0.433 131 K N 0.924 121.292 120.400 -0.053 0.000 2.097 131 K HA -0.223 4.114 4.320 0.027 0.000 0.206 131 K C 1.767 178.292 176.600 -0.125 0.000 1.049 131 K CA 1.677 57.932 56.287 -0.053 0.000 0.933 131 K CB -0.388 32.095 32.500 -0.028 0.000 0.717 131 K HN 0.118 nan 8.250 nan 0.000 0.442 132 N N -0.358 118.158 118.700 -0.307 0.000 2.364 132 N HA -0.119 4.638 4.740 0.027 0.000 0.183 132 N C 0.992 176.409 175.510 -0.155 0.000 1.022 132 N CA 1.407 54.256 53.050 -0.336 0.000 0.883 132 N CB -0.107 37.982 38.487 -0.662 0.000 0.965 132 N HN 0.335 nan 8.380 nan 0.000 0.438 133 S N -1.628 114.017 115.700 -0.092 0.000 2.535 133 S HA 0.044 4.530 4.470 0.027 0.000 0.214 133 S C 1.797 176.430 174.600 0.055 0.000 0.980 133 S CA 0.326 58.519 58.200 -0.012 0.000 0.907 133 S CB -0.458 62.758 63.200 0.028 0.000 0.790 133 S HN 0.345 nan 8.310 nan 0.000 0.510 134 S N 3.327 119.059 115.700 0.054 0.000 2.389 134 S HA -0.287 4.199 4.470 0.027 0.000 0.231 134 S C 1.541 176.184 174.600 0.072 0.000 1.052 134 S CA 1.822 60.070 58.200 0.081 0.000 1.053 134 S CB -1.264 61.969 63.200 0.054 0.000 0.886 134 S HN 0.761 nan 8.310 nan 0.000 0.456 135 N N 0.688 119.417 118.700 0.048 0.000 2.457 135 N HA 0.107 4.864 4.740 0.027 0.000 0.180 135 N C 1.903 177.450 175.510 0.061 0.000 1.050 135 N CA 0.422 53.501 53.050 0.048 0.000 0.906 135 N CB 0.011 38.518 38.487 0.033 0.000 0.968 135 N HN 0.462 nan 8.380 nan 0.000 0.445 136 R N -0.013 120.528 120.500 0.068 0.000 2.265 136 R HA 0.121 4.477 4.340 0.027 0.000 0.194 136 R C 1.848 178.238 176.300 0.149 0.000 0.931 136 R CA 0.051 56.200 56.100 0.082 0.000 1.032 136 R CB 0.201 30.525 30.300 0.040 0.000 0.980 136 R HN 0.018 nan 8.270 nan 0.000 0.497 137 V N 1.909 121.930 119.914 0.179 0.000 2.219 137 V HA -0.326 3.810 4.120 0.027 0.000 0.248 137 V C 2.286 178.566 176.094 0.310 0.000 1.053 137 V CA 2.037 64.516 62.300 0.297 0.000 1.009 137 V CB -0.407 31.559 31.823 0.239 0.000 0.636 137 V HN 0.243 nan 8.190 nan 0.000 0.445 138 I N -0.038 120.631 120.570 0.165 0.000 2.142 138 I HA -0.154 4.032 4.170 0.027 0.000 0.240 138 I C -0.067 176.159 176.117 0.182 0.000 1.078 138 I CA 1.759 63.136 61.300 0.127 0.000 1.343 138 I CB -1.648 36.385 38.000 0.056 0.000 1.046 138 I HN 0.364 nan 8.210 nan 0.000 0.405 139 P HA -0.164 nan 4.420 nan 0.000 0.215 139 P C 1.489 178.896 177.300 0.178 0.000 1.153 139 P CA 1.246 64.428 63.100 0.138 0.000 0.853 139 P CB -0.031 31.729 31.700 0.100 0.000 0.788 140 Q N -1.929 118.015 119.800 0.240 0.000 2.172 140 Q HA -0.071 4.285 4.340 0.027 0.000 0.200 140 Q C 2.021 178.271 176.000 0.416 0.000 0.964 140 Q CA 1.070 57.046 55.803 0.289 0.000 0.855 140 Q CB -1.083 27.813 28.738 0.263 0.000 0.918 140 Q HN 0.323 nan 8.270 nan 0.000 0.444 141 F N 2.038 122.162 119.950 0.290 0.000 2.113 141 F HA -0.139 4.404 4.527 0.027 0.000 0.297 141 F C 2.003 177.843 175.800 0.066 0.000 1.103 141 F CA 1.324 59.298 58.000 -0.043 0.000 1.248 141 F CB 0.204 38.977 39.000 -0.380 0.000 0.999 141 F HN 0.080 nan 8.300 nan 0.000 0.475 142 E N -0.549 119.813 120.200 0.271 0.000 2.058 142 E HA -0.213 4.154 4.350 0.027 0.000 0.194 142 E C 2.105 178.750 176.600 0.076 0.000 0.997 142 E CA 1.977 58.484 56.400 0.180 0.000 0.801 142 E CB -0.521 29.269 29.700 0.149 0.000 0.746 142 E HN 0.365 nan 8.360 nan 0.000 0.450 143 T N 0.643 115.240 114.554 0.071 0.000 2.674 143 T HA -0.146 4.221 4.350 0.027 0.000 0.265 143 T C 2.081 176.756 174.700 -0.043 0.000 1.039 143 T CA 1.832 63.947 62.100 0.025 0.000 1.150 143 T CB -0.466 68.428 68.868 0.044 0.000 0.864 143 T HN 0.196 nan 8.240 nan 0.000 0.427 144 T N 0.824 115.345 114.554 -0.055 0.000 2.708 144 T HA -0.082 4.285 4.350 0.027 0.000 0.266 144 T C 1.621 176.045 174.700 -0.460 0.000 1.037 144 T CA 1.213 63.195 62.100 -0.196 0.000 1.146 144 T CB -0.480 68.319 68.868 -0.116 0.000 0.865 144 T HN 0.416 nan 8.240 nan 0.000 0.435 145 Y N 1.246 121.240 120.300 -0.510 0.000 2.516 145 Y HA 0.042 4.608 4.550 0.027 0.000 0.291 145 Y C 2.808 178.319 175.900 -0.649 0.000 1.131 145 Y CA 0.398 58.071 58.100 -0.712 0.000 1.281 145 Y CB -0.643 37.292 38.460 -0.875 0.000 1.013 145 Y HN 0.158 nan 8.280 nan 0.000 0.554 146 T N -0.431 114.011 114.554 -0.187 0.000 2.812 146 T HA -0.132 4.234 4.350 0.027 0.000 0.264 146 T C 1.626 176.279 174.700 -0.079 0.000 1.042 146 T CA 1.457 63.538 62.100 -0.031 0.000 1.140 146 T CB -0.071 68.806 68.868 0.016 0.000 0.870 146 T HN 0.415 nan 8.240 nan 0.000 0.445 147 E N 0.827 120.940 120.200 -0.147 0.000 2.051 147 E HA -0.119 4.248 4.350 0.027 0.000 0.192 147 E C 2.134 178.634 176.600 -0.166 0.000 0.991 147 E CA 0.883 57.204 56.400 -0.131 0.000 0.799 147 E CB -0.280 29.333 29.700 -0.146 0.000 0.748 147 E HN 0.219 nan 8.360 nan 0.000 0.449 148 L N 0.558 121.584 121.223 -0.329 0.000 1.989 148 L HA -0.186 4.170 4.340 0.027 0.000 0.211 148 L C 2.010 178.820 176.870 -0.101 0.000 1.071 148 L CA 1.758 56.398 54.840 -0.335 0.000 0.749 148 L CB -0.501 41.183 42.059 -0.625 0.000 0.890 148 L HN -0.003 nan 8.230 nan 0.000 0.431 149 F N 0.518 120.482 119.950 0.023 0.000 2.134 149 F HA -0.145 4.398 4.527 0.027 0.000 0.299 149 F C 2.516 178.359 175.800 0.072 0.000 1.097 149 F CA 1.397 59.454 58.000 0.094 0.000 1.264 149 F CB -1.149 37.931 39.000 0.134 0.000 1.001 149 F HN 0.248 nan 8.300 nan 0.000 0.479 150 E N -0.201 120.114 120.200 0.192 0.000 2.110 150 E HA -0.144 4.222 4.350 0.027 0.000 0.193 150 E C 2.604 179.244 176.600 0.067 0.000 0.988 150 E CA 1.014 57.477 56.400 0.104 0.000 0.804 150 E CB -0.622 29.105 29.700 0.045 0.000 0.745 150 E HN 0.460 nan 8.360 nan 0.000 0.458 151 G N 1.112 109.935 108.800 0.038 0.000 2.402 151 G HA2 -0.203 3.774 3.960 0.027 0.000 0.216 151 G HA3 -0.203 3.774 3.960 0.027 0.000 0.216 151 G C 1.578 176.495 174.900 0.029 0.000 1.162 151 G CA 0.298 45.404 45.100 0.010 0.000 0.777 151 G HN 0.071 nan 8.290 nan 0.000 0.539 152 L N -0.097 121.167 121.223 0.069 0.000 2.093 152 L HA -0.017 4.339 4.340 0.027 0.000 0.208 152 L C 2.813 179.704 176.870 0.035 0.000 1.085 152 L CA 1.058 55.940 54.840 0.071 0.000 0.755 152 L CB -0.334 41.813 42.059 0.147 0.000 0.904 152 L HN 0.271 nan 8.230 nan 0.000 0.435 153 E N 0.036 120.271 120.200 0.059 0.000 2.051 153 E HA -0.254 4.112 4.350 0.027 0.000 0.192 153 E C 2.275 178.874 176.600 -0.003 0.000 0.991 153 E CA 1.255 57.666 56.400 0.019 0.000 0.799 153 E CB -0.078 29.672 29.700 0.083 0.000 0.748 153 E HN 0.493 nan 8.360 nan 0.000 0.449 154 A N 1.158 123.986 122.820 0.012 0.000 1.877 154 A HA -0.270 4.066 4.320 0.027 0.000 0.216 154 A C 2.021 179.602 177.584 -0.005 0.000 1.186 154 A CA 1.855 53.892 52.037 0.001 0.000 0.620 154 A CB -0.572 18.430 19.000 0.004 0.000 0.822 154 A HN 0.345 nan 8.150 nan 0.000 0.443 155 E N -0.671 119.528 120.200 -0.002 0.000 2.077 155 E HA -0.215 4.152 4.350 0.027 0.000 0.193 155 E C 1.879 178.474 176.600 -0.007 0.000 0.989 155 E CA 1.408 57.807 56.400 -0.002 0.000 0.800 155 E CB -0.229 29.473 29.700 0.002 0.000 0.746 155 E HN 0.407 nan 8.360 nan 0.000 0.452 156 L N 0.850 122.062 121.223 -0.019 0.000 2.046 156 L HA -0.069 4.288 4.340 0.027 0.000 0.208 156 L C 2.297 179.146 176.870 -0.035 0.000 1.077 156 L CA 2.209 57.029 54.840 -0.034 0.000 0.747 156 L CB -0.851 41.160 42.059 -0.080 0.000 0.896 156 L HN 0.223 nan 8.230 nan 0.000 0.432 157 A N -0.882 121.914 122.820 -0.041 0.000 1.972 157 A HA -0.241 4.096 4.320 0.027 0.000 0.219 157 A C 2.336 179.914 177.584 -0.010 0.000 1.169 157 A CA 1.977 53.995 52.037 -0.032 0.000 0.635 157 A CB -0.479 18.503 19.000 -0.029 0.000 0.810 157 A HN 0.430 nan 8.150 nan 0.000 0.446 158 K N -0.506 119.890 120.400 -0.006 0.000 2.284 158 K HA 0.090 4.426 4.320 0.027 0.000 0.198 158 K C 1.087 177.690 176.600 0.005 0.000 1.048 158 K CA 1.329 57.617 56.287 0.001 0.000 0.987 158 K CB 0.061 32.561 32.500 -0.000 0.000 0.800 158 K HN 0.467 nan 8.250 nan 0.000 0.486 159 N N -1.256 117.447 118.700 0.005 0.000 2.210 159 N HA 0.130 4.887 4.740 0.027 0.000 0.203 159 N C 0.563 176.083 175.510 0.017 0.000 1.175 159 N CA 0.757 53.814 53.050 0.011 0.000 0.894 159 N CB 1.482 39.975 38.487 0.010 0.000 1.041 159 N HN 0.320 nan 8.380 nan 0.000 0.506 160 G N 1.267 110.077 108.800 0.018 0.000 2.217 160 G HA2 -0.259 3.718 3.960 0.027 0.000 0.246 160 G HA3 -0.259 3.718 3.960 0.027 0.000 0.246 160 G C 0.129 175.051 174.900 0.037 0.000 0.990 160 G CA 0.310 45.429 45.100 0.032 0.000 0.627 160 G HN 0.331 nan 8.290 nan 0.000 0.522 161 K N -0.622 119.794 120.400 0.026 0.000 2.551 161 K HA 0.719 5.055 4.320 0.027 0.000 0.269 161 K C -1.123 175.492 176.600 0.025 0.000 0.949 161 K CA -0.210 56.096 56.287 0.031 0.000 0.849 161 K CB 2.341 34.863 32.500 0.036 0.000 1.411 161 K HN 0.959 nan 8.250 nan 0.000 0.432 162 A N 1.304 124.144 122.820 0.034 0.000 2.530 162 A HA 0.664 5.000 4.320 0.027 0.000 0.279 162 A C -0.929 176.698 177.584 0.072 0.000 1.109 162 A CA -0.585 51.476 52.037 0.040 0.000 0.763 162 A CB 1.108 20.126 19.000 0.031 0.000 1.257 162 A HN 0.699 nan 8.150 nan 0.000 0.424 163 A N 1.474 124.333 122.820 0.064 0.000 2.488 163 A HA 0.487 4.823 4.320 0.027 0.000 0.249 163 A C 0.505 178.161 177.584 0.120 0.000 1.083 163 A CA -0.016 52.074 52.037 0.089 0.000 0.768 163 A CB -0.197 18.836 19.000 0.054 0.000 1.017 163 A HN 1.518 nan 8.150 nan 0.000 0.496 164 F N 2.860 122.830 119.950 0.032 0.000 2.147 164 F HA -0.074 4.470 4.527 0.027 0.000 0.291 164 F C 1.982 177.813 175.800 0.052 0.000 1.093 164 F CA 1.626 59.658 58.000 0.053 0.000 1.263 164 F CB -0.212 38.833 39.000 0.075 0.000 1.036 164 F HN 0.742 nan 8.300 nan 0.000 0.481 165 N N 1.016 119.763 118.700 0.078 0.000 2.058 165 N HA -0.283 4.473 4.740 0.027 0.000 0.200 165 N C 1.454 176.879 175.510 -0.143 0.000 1.033 165 N CA 2.227 55.265 53.050 -0.019 0.000 0.880 165 N CB -0.847 37.685 38.487 0.075 0.000 1.069 165 N HN 0.394 nan 8.380 nan 0.000 0.461 166 D N 0.824 121.171 120.400 -0.088 0.000 2.088 166 D HA -0.128 4.528 4.640 0.027 0.000 0.191 166 D C 2.232 178.456 176.300 -0.127 0.000 0.992 166 D CA 1.691 55.646 54.000 -0.074 0.000 0.831 166 D CB -0.546 40.229 40.800 -0.042 0.000 0.973 166 D HN 0.269 nan 8.370 nan 0.000 0.447 167 V N -0.517 119.293 119.914 -0.174 0.000 2.594 167 V HA -0.031 4.105 4.120 0.027 0.000 0.253 167 V C 2.322 178.228 176.094 -0.314 0.000 1.069 167 V CA 2.001 64.181 62.300 -0.200 0.000 1.082 167 V CB -1.384 30.334 31.823 -0.176 0.000 0.680 167 V HN 0.144 nan 8.190 nan 0.000 0.469 168 G N -0.165 108.315 108.800 -0.534 0.000 2.408 168 G HA2 -0.175 3.802 3.960 0.027 0.000 0.217 168 G HA3 -0.175 3.802 3.960 0.027 0.000 0.217 168 G C 1.461 176.199 174.900 -0.269 0.000 1.150 168 G CA 0.831 45.509 45.100 -0.702 0.000 0.776 168 G HN 0.591 nan 8.290 nan 0.000 0.542 169 E N 0.021 120.136 120.200 -0.143 0.000 2.106 169 E HA -0.103 4.264 4.350 0.027 0.000 0.192 169 E C 2.673 179.400 176.600 0.211 0.000 0.984 169 E CA 0.750 57.207 56.400 0.095 0.000 0.806 169 E CB -0.057 29.738 29.700 0.158 0.000 0.750 169 E HN 0.510 nan 8.360 nan 0.000 0.458 170 Q N 0.118 119.944 119.800 0.043 0.000 2.084 170 Q HA -0.150 4.206 4.340 0.027 0.000 0.202 170 Q C 2.222 178.229 176.000 0.011 0.000 0.978 170 Q CA 1.342 57.160 55.803 0.024 0.000 0.844 170 Q CB -0.143 28.565 28.738 -0.051 0.000 0.898 170 Q HN 0.224 nan 8.270 nan 0.000 0.426 171 A N 1.082 123.832 122.820 -0.118 0.000 1.902 171 A HA -0.124 4.213 4.320 0.027 0.000 0.217 171 A C 2.298 179.832 177.584 -0.084 0.000 1.181 171 A CA 1.533 53.413 52.037 -0.261 0.000 0.623 171 A CB -0.787 17.842 19.000 -0.617 0.000 0.818 171 A HN 0.401 nan 8.150 nan 0.000 0.443 172 A N -1.188 121.690 122.820 0.097 0.000 1.883 172 A HA -0.102 4.234 4.320 0.027 0.000 0.217 172 A C 2.064 179.884 177.584 0.394 0.000 1.186 172 A CA 1.722 53.948 52.037 0.314 0.000 0.624 172 A CB -0.759 18.395 19.000 0.257 0.000 0.822 172 A HN 0.609 nan 8.150 nan 0.000 0.444 173 F N 0.225 120.319 119.950 0.240 0.000 2.186 173 F HA -0.069 4.474 4.527 0.028 0.000 0.299 173 F C 2.356 178.177 175.800 0.035 0.000 1.090 173 F CA 1.680 59.742 58.000 0.103 0.000 1.307 173 F CB -0.197 38.727 39.000 -0.127 0.000 1.019 173 F HN 0.212 nan 8.300 nan 0.000 0.489 174 R N -0.673 119.877 120.500 0.083 0.000 2.081 174 R HA -0.231 4.126 4.340 0.027 0.000 0.235 174 R C 2.352 178.636 176.300 -0.027 0.000 1.131 174 R CA 1.954 58.046 56.100 -0.014 0.000 0.960 174 R CB -0.812 29.478 30.300 -0.018 0.000 0.856 174 R HN 0.363 nan 8.270 nan 0.000 0.436 175 F N 1.154 121.057 119.950 -0.078 0.000 2.134 175 F HA -0.117 4.426 4.527 0.027 0.000 0.299 175 F C 1.622 177.372 175.800 -0.084 0.000 1.097 175 F CA 1.377 59.358 58.000 -0.031 0.000 1.264 175 F CB -0.344 38.716 39.000 0.101 0.000 1.001 175 F HN -0.016 nan 8.300 nan 0.000 0.479 176 L N 0.145 121.090 121.223 -0.464 0.000 2.046 176 L HA -0.138 4.218 4.340 0.027 0.000 0.208 176 L C 2.833 179.354 176.870 -0.582 0.000 1.077 176 L CA 1.407 55.817 54.840 -0.716 0.000 0.747 176 L CB -1.711 40.150 42.059 -0.330 0.000 0.896 176 L HN 0.367 nan 8.230 nan 0.000 0.432 177 G N -0.215 108.344 108.800 -0.402 0.000 2.418 177 G HA2 -0.231 3.745 3.960 0.027 0.000 0.217 177 G HA3 -0.231 3.745 3.960 0.027 0.000 0.217 177 G C 1.765 176.612 174.900 -0.088 0.000 1.158 177 G CA 0.474 45.514 45.100 -0.100 0.000 0.771 177 G HN 0.281 nan 8.290 nan 0.000 0.545 178 R N 0.376 120.772 120.500 -0.173 0.000 2.075 178 R HA 0.107 4.464 4.340 0.027 0.000 0.232 178 R C 3.025 179.213 176.300 -0.186 0.000 1.126 178 R CA 1.156 57.188 56.100 -0.114 0.000 0.963 178 R CB -0.304 29.966 30.300 -0.050 0.000 0.858 178 R HN 0.353 nan 8.270 nan 0.000 0.435 179 A N 0.315 122.878 122.820 -0.429 0.000 1.854 179 A HA -0.135 4.201 4.320 0.027 0.000 0.214 179 A C 1.794 179.178 177.584 -0.333 0.000 1.192 179 A CA 1.053 52.843 52.037 -0.412 0.000 0.611 179 A CB -0.637 17.902 19.000 -0.768 0.000 0.832 179 A HN 0.238 nan 8.150 nan 0.000 0.442 180 Y N -1.333 118.624 120.300 -0.572 0.000 2.200 180 Y HA -0.047 4.519 4.550 0.027 0.000 0.290 180 Y C 1.430 176.805 175.900 -0.875 0.000 1.137 180 Y CA 0.937 58.504 58.100 -0.888 0.000 1.163 180 Y CB -0.492 37.067 38.460 -1.502 0.000 0.988 180 Y HN 0.355 nan 8.280 nan 0.000 0.518 181 F N -1.556 118.425 119.950 0.053 0.000 2.729 181 F HA 0.255 4.798 4.527 0.027 0.000 0.315 181 F C 0.768 176.548 175.800 -0.033 0.000 1.102 181 F CA -0.660 57.333 58.000 -0.012 0.000 1.204 181 F CB -0.762 38.204 39.000 -0.056 0.000 1.052 181 F HN -0.019 nan 8.300 nan 0.000 0.551 182 N N 1.354 120.094 118.700 0.066 0.000 2.735 182 N HA -0.224 4.532 4.740 0.027 0.000 0.248 182 N C -0.399 175.148 175.510 0.061 0.000 1.083 182 N CA 0.601 53.677 53.050 0.044 0.000 0.703 182 N CB -0.637 37.876 38.487 0.042 0.000 1.005 182 N HN 0.254 nan 8.380 nan 0.000 0.550 183 S N 0.444 116.197 115.700 0.088 0.000 2.614 183 S HA 0.322 4.809 4.470 0.027 0.000 0.288 183 S C -0.847 173.808 174.600 0.091 0.000 1.137 183 S CA -0.802 57.456 58.200 0.097 0.000 0.992 183 S CB 1.424 64.698 63.200 0.123 0.000 1.026 183 S HN 0.344 nan 8.310 nan 0.000 0.486 184 N N 5.510 124.245 118.700 0.058 0.000 2.415 184 N HA 0.327 5.083 4.740 0.027 0.000 0.246 184 N C -1.308 174.221 175.510 0.031 0.000 1.078 184 N CA -2.175 50.889 53.050 0.024 0.000 0.942 184 N CB 1.360 39.852 38.487 0.008 0.000 1.140 184 N HN 0.441 nan 8.380 nan 0.000 0.501 185 P HA -0.137 nan 4.420 nan 0.000 0.221 185 P C 0.373 177.610 177.300 -0.105 0.000 1.145 185 P CA 1.161 64.173 63.100 -0.147 0.000 0.795 185 P CB 0.477 31.998 31.700 -0.298 0.000 0.775 186 E N 0.055 120.224 120.200 -0.052 0.000 2.409 186 E HA -0.122 4.245 4.350 0.027 0.000 0.198 186 E C 1.552 178.129 176.600 -0.038 0.000 1.024 186 E CA 0.583 56.953 56.400 -0.050 0.000 0.861 186 E CB -0.158 29.518 29.700 -0.040 0.000 0.788 186 E HN 0.506 nan 8.360 nan 0.000 0.521 187 E N 0.297 120.485 120.200 -0.020 0.000 2.474 187 E HA -0.020 4.346 4.350 0.027 0.000 0.194 187 E C 0.884 177.481 176.600 -0.004 0.000 1.041 187 E CA 0.375 56.770 56.400 -0.009 0.000 0.874 187 E CB 0.453 30.155 29.700 0.003 0.000 0.914 187 E HN 0.181 nan 8.360 nan 0.000 0.498 188 T N -1.897 112.654 114.554 -0.005 0.000 2.888 188 T HA 0.227 4.593 4.350 0.027 0.000 0.283 188 T C 0.991 175.675 174.700 -0.026 0.000 1.013 188 T CA -0.710 61.395 62.100 0.008 0.000 0.938 188 T CB 1.155 70.069 68.868 0.076 0.000 1.298 188 T HN -0.227 nan 8.240 nan 0.000 0.580 189 K N -0.472 119.916 120.400 -0.020 0.000 2.360 189 K HA 0.025 4.361 4.320 0.027 0.000 0.201 189 K C 1.830 178.390 176.600 -0.068 0.000 1.046 189 K CA 0.453 56.719 56.287 -0.035 0.000 0.945 189 K CB -0.397 32.090 32.500 -0.023 0.000 0.750 189 K HN 0.242 nan 8.250 nan 0.000 0.464 190 L N 0.202 121.360 121.223 -0.109 0.000 2.141 190 L HA -0.069 4.288 4.340 0.027 0.000 0.209 190 L C 1.456 178.239 176.870 -0.144 0.000 1.094 190 L CA 1.751 56.488 54.840 -0.172 0.000 0.763 190 L CB -1.109 40.766 42.059 -0.306 0.000 0.908 190 L HN 0.419 nan 8.230 nan 0.000 0.437 191 G N -0.654 108.080 108.800 -0.109 0.000 2.596 191 G HA2 -0.446 3.531 3.960 0.027 0.000 0.295 191 G HA3 -0.446 3.531 3.960 0.027 0.000 0.295 191 G C 0.727 175.569 174.900 -0.098 0.000 1.240 191 G CA 0.871 45.920 45.100 -0.085 0.000 0.985 191 G HN 0.458 nan 8.290 nan 0.000 0.555 192 T N -2.275 112.226 114.554 -0.087 0.000 3.186 192 T HA 0.502 4.868 4.350 0.027 0.000 0.257 192 T C 1.829 176.460 174.700 -0.115 0.000 1.029 192 T CA 1.149 63.196 62.100 -0.089 0.000 0.916 192 T CB 0.143 68.971 68.868 -0.066 0.000 1.041 192 T HN 1.604 nan 8.240 nan 0.000 0.562 193 S N 0.187 115.802 115.700 -0.142 0.000 2.575 193 S HA 0.427 4.914 4.470 0.027 0.000 0.215 193 S C 2.244 176.698 174.600 -0.244 0.000 0.966 193 S CA 0.143 58.251 58.200 -0.152 0.000 0.911 193 S CB -0.233 62.895 63.200 -0.119 0.000 0.780 193 S HN 0.568 nan 8.310 nan 0.000 0.514 194 A N 3.407 125.996 122.820 -0.384 0.000 1.903 194 A HA -0.020 4.316 4.320 0.027 0.000 0.219 194 A C 0.048 177.239 177.584 -0.655 0.000 1.191 194 A CA 1.872 53.487 52.037 -0.704 0.000 0.638 194 A CB -1.974 16.224 19.000 -1.337 0.000 0.823 194 A HN 0.534 nan 8.150 nan 0.000 0.451 195 P HA -0.105 nan 4.420 nan 0.000 0.216 195 P C 1.440 178.686 177.300 -0.090 0.000 1.150 195 P CA 1.894 64.837 63.100 -0.262 0.000 0.837 195 P CB -0.216 31.488 31.700 0.006 0.000 0.786 196 T N -0.696 113.804 114.554 -0.091 0.000 2.812 196 T HA -0.031 4.336 4.350 0.027 0.000 0.264 196 T C 1.726 176.419 174.700 -0.011 0.000 1.042 196 T CA 0.939 63.025 62.100 -0.023 0.000 1.140 196 T CB -0.799 68.052 68.868 -0.027 0.000 0.870 196 T HN 0.051 nan 8.240 nan 0.000 0.445 197 L N 0.348 121.524 121.223 -0.078 0.000 2.027 197 L HA -0.018 4.338 4.340 0.027 0.000 0.206 197 L C 2.468 179.370 176.870 0.053 0.000 1.074 197 L CA 1.270 56.087 54.840 -0.039 0.000 0.745 197 L CB -0.613 41.371 42.059 -0.124 0.000 0.898 197 L HN 0.253 nan 8.230 nan 0.000 0.433 198 I N -0.705 119.852 120.570 -0.022 0.000 2.179 198 I HA -0.267 3.919 4.170 0.027 0.000 0.242 198 I C 2.657 178.944 176.117 0.284 0.000 1.088 198 I CA 1.150 62.545 61.300 0.159 0.000 1.357 198 I CB -0.300 37.659 38.000 -0.068 0.000 1.051 198 I HN 0.163 nan 8.210 nan 0.000 0.409 199 S N 0.351 116.168 115.700 0.194 0.000 2.370 199 S HA -0.172 4.314 4.470 0.027 0.000 0.226 199 S C 2.223 176.942 174.600 0.198 0.000 1.033 199 S CA 1.716 60.029 58.200 0.188 0.000 1.011 199 S CB -0.203 63.087 63.200 0.149 0.000 0.852 199 S HN 0.390 nan 8.310 nan 0.000 0.457 200 S N 0.226 116.053 115.700 0.211 0.000 2.356 200 S HA -0.129 4.357 4.470 0.027 0.000 0.223 200 S C 1.349 176.171 174.600 0.370 0.000 1.032 200 S CA 1.208 59.564 58.200 0.260 0.000 1.005 200 S CB -0.423 62.894 63.200 0.195 0.000 0.867 200 S HN 0.779 nan 8.310 nan 0.000 0.449 201 W N 2.574 123.970 121.300 0.160 0.000 2.358 201 W HA -0.115 4.562 4.660 0.028 0.000 0.303 201 W C 1.878 178.583 176.519 0.309 0.000 1.208 201 W CA 0.829 58.294 57.345 0.201 0.000 1.274 201 W CB -0.742 28.852 29.460 0.223 0.000 1.138 201 W HN 0.014 nan 8.180 nan 0.000 0.515 202 V N 1.329 121.280 119.914 0.061 0.000 2.407 202 V HA -0.289 3.848 4.120 0.027 0.000 0.248 202 V C 2.276 178.373 176.094 0.004 0.000 1.055 202 V CA 1.812 64.013 62.300 -0.164 0.000 1.049 202 V CB -1.242 30.495 31.823 -0.143 0.000 0.662 202 V HN 0.287 nan 8.190 nan 0.000 0.455 203 L N -0.621 120.677 121.223 0.124 0.000 2.046 203 L HA -0.116 4.240 4.340 0.027 0.000 0.208 203 L C 2.134 179.085 176.870 0.135 0.000 1.077 203 L CA 2.010 56.927 54.840 0.129 0.000 0.747 203 L CB -0.711 41.438 42.059 0.150 0.000 0.896 203 L HN 0.230 nan 8.230 nan 0.000 0.432 204 F N 0.132 120.095 119.950 0.022 0.000 2.171 204 F HA -0.194 4.351 4.527 0.029 0.000 0.300 204 F C 2.489 178.310 175.800 0.034 0.000 1.090 204 F CA 1.506 59.524 58.000 0.030 0.000 1.293 204 F CB -0.686 38.348 39.000 0.057 0.000 1.013 204 F HN 0.267 nan 8.300 nan 0.000 0.486 205 N N 0.131 118.927 118.700 0.159 0.000 2.109 205 N HA -0.071 4.685 4.740 0.027 0.000 0.188 205 N C 1.689 177.355 175.510 0.260 0.000 1.034 205 N CA 1.278 54.427 53.050 0.164 0.000 0.846 205 N CB -0.306 38.245 38.487 0.106 0.000 1.010 205 N HN 0.268 nan 8.380 nan 0.000 0.425 206 L N 0.655 122.012 121.223 0.224 0.000 2.607 206 L HA 0.262 4.618 4.340 0.027 0.000 0.228 206 L C 2.192 179.167 176.870 0.174 0.000 1.123 206 L CA -0.270 54.729 54.840 0.265 0.000 0.890 206 L CB -0.076 42.114 42.059 0.219 0.000 1.103 206 L HN 0.015 nan 8.230 nan 0.000 0.468 207 A N 1.553 124.429 122.820 0.093 0.000 1.927 207 A HA -0.175 4.161 4.320 0.027 0.000 0.220 207 A C -0.103 177.521 177.584 0.067 0.000 1.185 207 A CA 1.911 53.971 52.037 0.038 0.000 0.639 207 A CB -1.671 17.295 19.000 -0.058 0.000 0.820 207 A HN 0.273 nan 8.150 nan 0.000 0.451 208 P HA -0.118 nan 4.420 nan 0.000 0.218 208 P C 1.133 178.274 177.300 -0.265 0.000 1.146 208 P CA 2.050 65.043 63.100 -0.179 0.000 0.813 208 P CB -0.133 31.231 31.700 -0.560 0.000 0.778 209 T N -5.596 108.917 114.554 -0.068 0.000 3.132 209 T HA 0.320 4.686 4.350 0.027 0.000 0.274 209 T C 0.251 175.098 174.700 0.245 0.000 1.011 209 T CA -0.233 61.917 62.100 0.082 0.000 0.899 209 T CB -0.512 68.452 68.868 0.161 0.000 1.089 209 T HN -0.102 nan 8.240 nan 0.000 0.543 210 L N 1.676 122.990 121.223 0.152 0.000 2.322 210 L HA 0.598 4.955 4.340 0.027 0.000 0.279 210 L C -0.560 176.369 176.870 0.098 0.000 1.036 210 L CA -0.947 54.000 54.840 0.179 0.000 0.807 210 L CB 1.525 43.658 42.059 0.123 0.000 1.226 210 L HN 0.094 nan 8.230 nan 0.000 0.433 211 D N 2.972 123.454 120.400 0.137 0.000 2.427 211 D HA 0.246 4.902 4.640 0.027 0.000 0.226 211 D C 0.427 176.752 176.300 0.041 0.000 1.076 211 D CA -0.196 53.827 54.000 0.038 0.000 0.849 211 D CB 1.280 42.203 40.800 0.206 0.000 1.052 211 D HN 0.374 nan 8.370 nan 0.000 0.515 212 L N 2.770 123.984 121.223 -0.015 0.000 2.591 212 L HA 0.243 4.599 4.340 0.027 0.000 0.228 212 L C 1.620 178.492 176.870 0.003 0.000 1.133 212 L CA 0.385 55.222 54.840 -0.005 0.000 0.880 212 L CB -0.013 42.024 42.059 -0.037 0.000 1.033 212 L HN 0.734 nan 8.230 nan 0.000 0.450 213 G N 0.369 109.180 108.800 0.018 0.000 2.157 213 G HA2 -0.249 3.727 3.960 0.027 0.000 0.239 213 G HA3 -0.249 3.727 3.960 0.027 0.000 0.239 213 G C 0.194 175.095 174.900 0.002 0.000 0.982 213 G CA -0.270 44.850 45.100 0.032 0.000 0.650 213 G HN 0.202 nan 8.290 nan 0.000 0.527 214 L N 0.904 122.102 121.223 -0.040 0.000 2.418 214 L HA 0.434 4.791 4.340 0.027 0.000 0.265 214 L C -1.593 175.172 176.870 -0.174 0.000 1.143 214 L CA -2.107 52.658 54.840 -0.125 0.000 0.809 214 L CB 0.633 42.589 42.059 -0.172 0.000 1.124 214 L HN -0.105 nan 8.230 nan 0.000 0.456 215 P HA -0.088 nan 4.420 nan 0.000 0.269 215 P C 0.425 177.230 177.300 -0.826 0.000 1.209 215 P CA -0.282 62.400 63.100 -0.696 0.000 0.776 215 P CB 0.311 31.201 31.700 -1.349 0.000 0.876 216 W N 3.958 124.728 121.300 -0.883 0.000 2.321 216 W HA -0.246 4.426 4.660 0.020 0.000 0.306 216 W C 1.178 177.405 176.519 -0.487 0.000 1.217 216 W CA 1.187 57.940 57.345 -0.986 0.000 1.257 216 W CB -1.922 26.733 29.460 -1.342 0.000 1.145 216 W HN 0.334 nan 8.180 nan 0.000 0.509 217 F N 0.127 119.242 119.950 -1.391 0.000 2.641 217 F HA 0.129 4.672 4.527 0.026 0.000 0.298 217 F C 1.831 177.319 175.800 -0.520 0.000 1.146 217 F CA 0.865 58.147 58.000 -1.198 0.000 1.464 217 F CB -1.286 36.828 39.000 -1.478 0.000 1.101 217 F HN -0.115 nan 8.300 nan 0.000 0.585 218 L N -0.713 120.180 121.223 -0.551 0.000 2.526 218 L HA 0.122 4.479 4.340 0.027 0.000 0.210 218 L C 2.570 179.292 176.870 -0.247 0.000 1.048 218 L CA 0.409 55.079 54.840 -0.283 0.000 0.852 218 L CB -0.534 41.339 42.059 -0.311 0.000 1.128 218 L HN 0.125 nan 8.230 nan 0.000 0.482 219 Q N 0.345 119.959 119.800 -0.309 0.000 2.119 219 Q HA -0.181 4.175 4.340 0.027 0.000 0.201 219 Q C 1.955 177.741 176.000 -0.358 0.000 0.972 219 Q CA 1.289 56.892 55.803 -0.333 0.000 0.847 219 Q CB 0.341 28.900 28.738 -0.298 0.000 0.903 219 Q HN 0.295 nan 8.270 nan 0.000 0.433 220 E N 0.323 120.437 120.200 -0.144 0.000 2.031 220 E HA -0.136 4.231 4.350 0.027 0.000 0.193 220 E C -0.695 175.902 176.600 -0.005 0.000 0.994 220 E CA 1.567 57.968 56.400 0.003 0.000 0.800 220 E CB -1.321 28.496 29.700 0.195 0.000 0.752 220 E HN 0.510 nan 8.360 nan 0.000 0.447 221 P HA -0.084 nan 4.420 nan 0.000 0.220 221 P C 1.576 178.915 177.300 0.065 0.000 1.152 221 P CA 1.150 64.287 63.100 0.061 0.000 0.812 221 P CB -0.024 31.721 31.700 0.075 0.000 0.792 222 L N -4.889 116.323 121.223 -0.018 0.000 2.616 222 L HA 0.346 4.702 4.340 0.027 0.000 0.229 222 L C 1.849 178.675 176.870 -0.072 0.000 1.110 222 L CA 0.924 55.752 54.840 -0.021 0.000 0.884 222 L CB -0.619 41.410 42.059 -0.051 0.000 1.115 222 L HN -0.211 nan 8.230 nan 0.000 0.481 223 L N -1.747 119.392 121.223 -0.140 0.000 2.885 223 L HA 0.274 4.630 4.340 0.027 0.000 0.251 223 L C 1.504 178.363 176.870 -0.019 0.000 1.071 223 L CA 0.077 54.822 54.840 -0.157 0.000 0.956 223 L CB 0.126 42.001 42.059 -0.308 0.000 1.483 223 L HN 0.261 nan 8.230 nan 0.000 0.525 224 H N -1.226 117.764 119.070 -0.132 0.000 2.586 224 H HA 0.174 4.746 4.556 0.026 0.000 0.273 224 H C 1.176 176.396 175.328 -0.180 0.000 0.997 224 H CA 0.283 56.233 56.048 -0.163 0.000 1.177 224 H CB 1.016 30.685 29.762 -0.155 0.000 1.471 224 H HN 0.100 nan 8.280 nan 0.000 0.538 225 T N -0.312 114.194 114.554 -0.081 0.000 3.026 225 T HA 0.113 4.479 4.350 0.027 0.000 0.245 225 T C -0.198 174.214 174.700 -0.479 0.000 1.004 225 T CA 0.438 62.347 62.100 -0.318 0.000 1.069 225 T CB 0.424 69.037 68.868 -0.424 0.000 1.005 225 T HN -0.038 nan 8.240 nan 0.000 0.472 226 F N 0.950 120.954 119.950 0.091 0.000 2.593 226 F HA 0.594 5.132 4.527 0.019 0.000 0.320 226 F C 0.160 175.956 175.800 -0.006 0.000 1.060 226 F CA -1.524 56.512 58.000 0.059 0.000 0.940 226 F CB 1.250 40.268 39.000 0.030 0.000 1.268 226 F HN -0.384 nan 8.300 nan 0.000 0.475 227 R N 1.174 121.797 120.500 0.206 0.000 2.490 227 R HA 0.471 4.828 4.340 0.027 0.000 0.280 227 R C -0.922 175.397 176.300 0.032 0.000 1.077 227 R CA -0.607 55.545 56.100 0.086 0.000 1.065 227 R CB 0.500 30.860 30.300 0.100 0.000 1.003 227 R HN 0.502 nan 8.270 nan 0.000 0.470 228 L N 4.529 125.710 121.223 -0.069 0.000 2.367 228 L HA 0.205 4.561 4.340 0.027 0.000 0.275 228 L C -1.853 174.986 176.870 -0.052 0.000 1.129 228 L CA -1.977 52.745 54.840 -0.196 0.000 0.839 228 L CB 0.498 42.159 42.059 -0.664 0.000 1.133 228 L HN 0.295 nan 8.230 nan 0.000 0.453 229 P HA -0.062 nan 4.420 nan 0.000 0.260 229 P C 0.206 177.400 177.300 -0.176 0.000 1.185 229 P CA 0.182 63.118 63.100 -0.273 0.000 0.763 229 P CB 0.913 32.172 31.700 -0.736 0.000 0.776 230 A N 4.454 127.239 122.820 -0.059 0.000 1.969 230 A HA -0.178 4.159 4.320 0.027 0.000 0.218 230 A C 1.615 179.176 177.584 -0.037 0.000 1.169 230 A CA 1.254 53.310 52.037 0.031 0.000 0.635 230 A CB -1.407 17.634 19.000 0.069 0.000 0.810 230 A HN 0.666 nan 8.150 nan 0.000 0.445 231 F N -0.492 119.503 119.950 0.076 0.000 2.408 231 F HA 0.004 4.546 4.527 0.026 0.000 0.300 231 F C 1.405 177.225 175.800 0.033 0.000 1.090 231 F CA 0.723 58.746 58.000 0.039 0.000 1.427 231 F CB -0.851 38.169 39.000 0.034 0.000 1.070 231 F HN 0.097 nan 8.300 nan 0.000 0.549 232 L N -0.020 121.064 121.223 -0.233 0.000 2.291 232 L HA -0.030 4.326 4.340 0.027 0.000 0.214 232 L C 2.273 179.037 176.870 -0.176 0.000 1.120 232 L CA 0.425 55.224 54.840 -0.068 0.000 0.799 232 L CB -0.267 41.786 42.059 -0.010 0.000 0.925 232 L HN 0.279 nan 8.230 nan 0.000 0.446 233 I N -0.305 120.035 120.570 -0.383 0.000 4.018 233 I HA -0.045 4.141 4.170 0.027 0.000 0.337 233 I C 2.000 178.060 176.117 -0.095 0.000 1.327 233 I CA 0.368 61.399 61.300 -0.449 0.000 1.100 233 I CB 0.114 37.533 38.000 -0.967 0.000 1.025 233 I HN 0.103 nan 8.210 nan 0.000 0.396 234 K N 1.218 121.610 120.400 -0.014 0.000 2.044 234 K HA -0.212 4.124 4.320 0.027 0.000 0.210 234 K C 2.207 178.866 176.600 0.098 0.000 1.049 234 K CA 2.350 58.681 56.287 0.074 0.000 0.927 234 K CB -0.580 31.972 32.500 0.087 0.000 0.713 234 K HN 0.204 nan 8.250 nan 0.000 0.443 235 S N -0.953 114.783 115.700 0.061 0.000 2.365 235 S HA -0.172 4.315 4.470 0.027 0.000 0.225 235 S C 1.847 176.472 174.600 0.042 0.000 1.039 235 S CA 2.170 60.401 58.200 0.050 0.000 1.033 235 S CB -0.738 62.485 63.200 0.038 0.000 0.887 235 S HN 0.573 nan 8.310 nan 0.000 0.447 236 T N 0.250 114.823 114.554 0.031 0.000 2.708 236 T HA -0.086 4.281 4.350 0.027 0.000 0.266 236 T C 1.477 176.190 174.700 0.021 0.000 1.037 236 T CA 1.573 63.685 62.100 0.020 0.000 1.146 236 T CB -0.599 68.282 68.868 0.021 0.000 0.865 236 T HN 0.605 nan 8.240 nan 0.000 0.435 237 Y N 2.687 122.943 120.300 -0.073 0.000 2.224 237 Y HA -0.162 4.405 4.550 0.028 0.000 0.289 237 Y C 2.189 178.073 175.900 -0.027 0.000 1.146 237 Y CA 1.168 59.185 58.100 -0.137 0.000 1.182 237 Y CB -0.418 37.967 38.460 -0.125 0.000 0.983 237 Y HN 0.128 nan 8.280 nan 0.000 0.524 238 N N 0.412 119.159 118.700 0.078 0.000 2.223 238 N HA -0.149 4.608 4.740 0.027 0.000 0.185 238 N C 1.599 177.122 175.510 0.023 0.000 1.016 238 N CA 1.409 54.493 53.050 0.058 0.000 0.863 238 N CB -0.236 38.297 38.487 0.077 0.000 0.983 238 N HN 0.460 nan 8.380 nan 0.000 0.429 239 K N 0.574 120.964 120.400 -0.017 0.000 2.057 239 K HA 0.009 4.345 4.320 0.027 0.000 0.206 239 K C 2.067 178.638 176.600 -0.048 0.000 1.050 239 K CA 0.709 56.978 56.287 -0.030 0.000 0.935 239 K CB -0.131 32.338 32.500 -0.051 0.000 0.715 239 K HN 0.128 nan 8.250 nan 0.000 0.439 240 L N -0.337 120.823 121.223 -0.105 0.000 2.056 240 L HA -0.191 4.166 4.340 0.027 0.000 0.207 240 L C 2.477 179.380 176.870 0.055 0.000 1.078 240 L CA 1.175 55.979 54.840 -0.061 0.000 0.749 240 L CB -0.488 41.472 42.059 -0.166 0.000 0.901 240 L HN 0.163 nan 8.230 nan 0.000 0.433 241 Y N 1.244 121.402 120.300 -0.238 0.000 2.165 241 Y HA -0.314 4.253 4.550 0.028 0.000 0.286 241 Y C 2.354 178.207 175.900 -0.079 0.000 1.155 241 Y CA 1.833 59.824 58.100 -0.183 0.000 1.164 241 Y CB -0.162 38.145 38.460 -0.255 0.000 0.978 241 Y HN 0.242 nan 8.280 nan 0.000 0.513 242 D N -0.964 119.484 120.400 0.079 0.000 2.149 242 D HA -0.244 4.413 4.640 0.027 0.000 0.198 242 D C 1.843 178.076 176.300 -0.112 0.000 0.990 242 D CA 1.611 55.613 54.000 0.004 0.000 0.839 242 D CB -0.711 40.112 40.800 0.039 0.000 0.948 242 D HN 0.494 nan 8.370 nan 0.000 0.460 243 Y N 0.673 120.827 120.300 -0.243 0.000 2.133 243 Y HA -0.214 4.352 4.550 0.027 0.000 0.287 243 Y C 2.081 177.676 175.900 -0.509 0.000 1.134 243 Y CA 1.415 59.290 58.100 -0.375 0.000 1.133 243 Y CB -0.697 37.479 38.460 -0.473 0.000 0.987 243 Y HN -0.182 nan 8.280 nan 0.000 0.502 244 F N 0.906 120.568 119.950 -0.480 0.000 2.171 244 F HA -0.219 4.324 4.527 0.027 0.000 0.300 244 F C 2.790 178.161 175.800 -0.716 0.000 1.090 244 F CA 1.963 59.541 58.000 -0.704 0.000 1.293 244 F CB -1.027 37.690 39.000 -0.471 0.000 1.013 244 F HN 0.174 nan 8.300 nan 0.000 0.486 245 Q N 0.377 119.870 119.800 -0.513 0.000 2.181 245 Q HA -0.206 4.151 4.340 0.027 0.000 0.205 245 Q C 2.171 177.955 176.000 -0.359 0.000 0.980 245 Q CA 2.022 57.537 55.803 -0.481 0.000 0.862 245 Q CB -0.127 28.319 28.738 -0.487 0.000 0.905 245 Q HN 0.480 nan 8.270 nan 0.000 0.429 246 S N -1.109 114.359 115.700 -0.387 0.000 2.458 246 S HA -0.035 4.452 4.470 0.027 0.000 0.223 246 S C 1.703 176.078 174.600 -0.374 0.000 1.019 246 S CA 0.578 58.588 58.200 -0.317 0.000 0.937 246 S CB 0.347 63.395 63.200 -0.253 0.000 0.788 246 S HN 0.358 nan 8.310 nan 0.000 0.511 247 V N -2.080 117.477 119.914 -0.595 0.000 3.621 247 V HA 0.672 4.808 4.120 0.027 0.000 0.263 247 V C 1.690 177.427 176.094 -0.596 0.000 1.272 247 V CA 0.323 62.269 62.300 -0.590 0.000 1.080 247 V CB -0.349 30.986 31.823 -0.813 0.000 0.816 247 V HN 0.454 nan 8.190 nan 0.000 0.451 248 A N 0.612 123.025 122.820 -0.678 0.000 2.411 248 A HA 0.274 4.610 4.320 0.027 0.000 0.251 248 A C 1.738 179.224 177.584 -0.163 0.000 1.317 248 A CA 0.723 52.472 52.037 -0.481 0.000 0.904 248 A CB -1.061 17.630 19.000 -0.515 0.000 0.993 248 A HN 0.485 nan 8.150 nan 0.000 0.504 249 T N 2.273 116.741 114.554 -0.144 0.000 2.620 249 T HA -0.157 4.209 4.350 0.027 0.000 0.267 249 T C -0.104 174.600 174.700 0.006 0.000 1.044 249 T CA 2.163 64.220 62.100 -0.071 0.000 1.161 249 T CB -1.166 67.664 68.868 -0.063 0.000 0.862 249 T HN 0.552 nan 8.240 nan 0.000 0.438 250 P HA -0.007 nan 4.420 nan 0.000 0.216 250 P C 1.596 179.051 177.300 0.258 0.000 1.150 250 P CA 0.925 64.122 63.100 0.161 0.000 0.837 250 P CB -0.250 31.567 31.700 0.194 0.000 0.786 251 V N -0.299 119.766 119.914 0.251 0.000 2.453 251 V HA -0.171 3.966 4.120 0.027 0.000 0.247 251 V C 2.812 178.951 176.094 0.076 0.000 1.048 251 V CA 1.726 64.191 62.300 0.276 0.000 1.049 251 V CB -1.191 30.768 31.823 0.227 0.000 0.672 251 V HN -0.004 nan 8.190 nan 0.000 0.457 252 M N -0.331 119.274 119.600 0.009 0.000 2.175 252 M HA -0.168 4.329 4.480 0.027 0.000 0.264 252 M C 2.133 178.402 176.300 -0.053 0.000 1.063 252 M CA 1.778 57.049 55.300 -0.047 0.000 1.119 252 M CB -0.455 32.098 32.600 -0.078 0.000 1.377 252 M HN 0.356 nan 8.290 nan 0.000 0.415 253 E N -0.163 120.013 120.200 -0.040 0.000 2.107 253 E HA -0.231 4.135 4.350 0.027 0.000 0.191 253 E C 2.022 178.552 176.600 -0.117 0.000 0.982 253 E CA 0.952 57.316 56.400 -0.060 0.000 0.809 253 E CB -0.119 29.560 29.700 -0.035 0.000 0.756 253 E HN 0.401 nan 8.360 nan 0.000 0.459 254 Q N 1.038 120.729 119.800 -0.182 0.000 2.119 254 Q HA -0.087 4.269 4.340 0.027 0.000 0.201 254 Q C 1.939 177.803 176.000 -0.226 0.000 0.972 254 Q CA 1.540 57.129 55.803 -0.357 0.000 0.847 254 Q CB -0.219 28.034 28.738 -0.810 0.000 0.903 254 Q HN 0.237 nan 8.270 nan 0.000 0.433 255 A N 0.658 123.392 122.820 -0.143 0.000 1.883 255 A HA -0.257 4.079 4.320 0.027 0.000 0.217 255 A C 1.932 179.458 177.584 -0.097 0.000 1.186 255 A CA 1.802 53.773 52.037 -0.109 0.000 0.624 255 A CB -0.694 18.254 19.000 -0.087 0.000 0.822 255 A HN 0.574 nan 8.150 nan 0.000 0.444 256 E N -0.190 119.959 120.200 -0.086 0.000 2.085 256 E HA -0.220 4.146 4.350 0.027 0.000 0.194 256 E C 2.018 178.575 176.600 -0.072 0.000 0.994 256 E CA 1.439 57.799 56.400 -0.067 0.000 0.801 256 E CB -0.207 29.460 29.700 -0.055 0.000 0.743 256 E HN 0.602 nan 8.360 nan 0.000 0.453 257 K N 0.414 120.757 120.400 -0.095 0.000 2.209 257 K HA -0.083 4.254 4.320 0.027 0.000 0.204 257 K C 1.908 178.456 176.600 -0.086 0.000 1.048 257 K CA 0.752 56.982 56.287 -0.095 0.000 0.940 257 K CB 0.016 32.438 32.500 -0.130 0.000 0.729 257 K HN 0.140 nan 8.250 nan 0.000 0.451 258 L N -0.619 120.547 121.223 -0.095 0.000 2.591 258 L HA 0.109 4.466 4.340 0.027 0.000 0.228 258 L C 1.020 177.854 176.870 -0.059 0.000 1.133 258 L CA 0.297 55.090 54.840 -0.078 0.000 0.880 258 L CB 0.252 42.256 42.059 -0.091 0.000 1.033 258 L HN 0.421 nan 8.230 nan 0.000 0.450 259 G N 0.122 108.888 108.800 -0.056 0.000 2.144 259 G HA2 -0.214 3.763 3.960 0.027 0.000 0.218 259 G HA3 -0.214 3.763 3.960 0.027 0.000 0.218 259 G C -0.011 174.864 174.900 -0.042 0.000 0.988 259 G CA -0.148 44.927 45.100 -0.041 0.000 0.659 259 G HN 0.074 nan 8.290 nan 0.000 0.522 260 V N 1.529 121.408 119.914 -0.058 0.000 2.398 260 V HA 0.487 4.623 4.120 0.027 0.000 0.286 260 V C -1.660 174.397 176.094 -0.061 0.000 1.026 260 V CA -1.796 60.464 62.300 -0.067 0.000 0.868 260 V CB 1.785 33.552 31.823 -0.093 0.000 0.982 260 V HN 0.090 nan 8.190 nan 0.000 0.443 261 P HA 0.118 nan 4.420 nan 0.000 0.267 261 P C 0.712 177.989 177.300 -0.038 0.000 1.200 261 P CA -0.036 63.051 63.100 -0.020 0.000 0.772 261 P CB 0.643 32.357 31.700 0.023 0.000 0.855 262 K N 1.610 121.998 120.400 -0.020 0.000 2.063 262 K HA -0.246 4.090 4.320 0.027 0.000 0.208 262 K C 1.522 178.112 176.600 -0.016 0.000 1.048 262 K CA 2.081 58.350 56.287 -0.031 0.000 0.928 262 K CB -0.375 32.111 32.500 -0.023 0.000 0.713 262 K HN 0.545 nan 8.250 nan 0.000 0.442 263 D N 0.902 121.338 120.400 0.059 0.000 2.092 263 D HA -0.216 4.441 4.640 0.027 0.000 0.193 263 D C 1.891 178.257 176.300 0.110 0.000 0.994 263 D CA 1.508 55.609 54.000 0.167 0.000 0.828 263 D CB 0.051 41.023 40.800 0.288 0.000 0.963 263 D HN 0.246 nan 8.370 nan 0.000 0.450 264 E N -0.606 119.523 120.200 -0.119 0.000 2.110 264 E HA -0.208 4.158 4.350 0.027 0.000 0.193 264 E C 1.978 178.420 176.600 -0.264 0.000 0.988 264 E CA 1.057 57.102 56.400 -0.591 0.000 0.804 264 E CB -0.226 29.001 29.700 -0.789 0.000 0.745 264 E HN 0.344 nan 8.360 nan 0.000 0.458 265 A N 0.423 123.144 122.820 -0.164 0.000 1.877 265 A HA -0.160 4.177 4.320 0.027 0.000 0.216 265 A C 2.406 179.917 177.584 -0.122 0.000 1.186 265 A CA 1.618 53.578 52.037 -0.128 0.000 0.620 265 A CB -0.741 18.196 19.000 -0.105 0.000 0.822 265 A HN 0.227 nan 8.150 nan 0.000 0.443 266 V N -0.113 119.709 119.914 -0.152 0.000 2.343 266 V HA -0.269 3.867 4.120 0.027 0.000 0.247 266 V C 2.433 178.419 176.094 -0.180 0.000 1.051 266 V CA 2.099 64.239 62.300 -0.266 0.000 1.036 266 V CB -1.179 30.331 31.823 -0.522 0.000 0.654 266 V HN 0.647 nan 8.190 nan 0.000 0.451 267 H N 0.178 119.326 119.070 0.131 0.000 2.387 267 H HA -0.089 4.483 4.556 0.028 0.000 0.299 267 H C 2.341 177.748 175.328 0.131 0.000 1.090 267 H CA 1.519 57.713 56.048 0.242 0.000 1.332 267 H CB -0.248 29.716 29.762 0.336 0.000 1.386 267 H HN 0.466 nan 8.280 nan 0.000 0.516 268 N N 0.559 119.324 118.700 0.108 0.000 2.216 268 N HA -0.059 4.697 4.740 0.027 0.000 0.183 268 N C 2.112 177.631 175.510 0.016 0.000 1.017 268 N CA 0.471 53.547 53.050 0.043 0.000 0.861 268 N CB 0.136 38.584 38.487 -0.065 0.000 0.986 268 N HN 0.312 nan 8.380 nan 0.000 0.428 269 I N 1.258 121.777 120.570 -0.084 0.000 2.252 269 I HA -0.221 3.965 4.170 0.027 0.000 0.245 269 I C 2.492 178.396 176.117 -0.356 0.000 1.102 269 I CA 0.577 61.779 61.300 -0.163 0.000 1.385 269 I CB -0.175 37.730 38.000 -0.157 0.000 1.064 269 I HN 0.089 nan 8.210 nan 0.000 0.414 270 L N 0.126 121.041 121.223 -0.513 0.000 2.012 270 L HA -0.285 4.071 4.340 0.027 0.000 0.210 270 L C 2.562 179.315 176.870 -0.195 0.000 1.073 270 L CA 1.776 56.121 54.840 -0.826 0.000 0.748 270 L CB -0.376 41.404 42.059 -0.465 0.000 0.891 270 L HN 0.118 nan 8.230 nan 0.000 0.431 271 F N 0.383 120.346 119.950 0.022 0.000 2.102 271 F HA -0.246 4.297 4.527 0.027 0.000 0.298 271 F C 2.406 178.364 175.800 0.264 0.000 1.105 271 F CA 1.684 59.870 58.000 0.310 0.000 1.239 271 F CB -0.352 38.808 39.000 0.267 0.000 0.991 271 F HN 0.180 nan 8.300 nan 0.000 0.474 272 A N -0.606 122.403 122.820 0.314 0.000 1.933 272 A HA -0.126 4.210 4.320 0.027 0.000 0.218 272 A C 2.217 179.913 177.584 0.186 0.000 1.175 272 A CA 1.990 54.152 52.037 0.209 0.000 0.628 272 A CB -1.221 17.806 19.000 0.046 0.000 0.814 272 A HN 0.269 nan 8.150 nan 0.000 0.444 273 V N -1.290 118.701 119.914 0.129 0.000 2.346 273 V HA -0.221 3.916 4.120 0.027 0.000 0.244 273 V C 2.550 178.912 176.094 0.447 0.000 1.037 273 V CA 1.895 64.373 62.300 0.296 0.000 1.029 273 V CB -0.894 31.137 31.823 0.347 0.000 0.663 273 V HN 0.694 nan 8.190 nan 0.000 0.454 274 C N -1.147 118.388 119.300 0.391 0.000 2.505 274 C HA 0.059 4.535 4.460 0.027 0.000 0.279 274 C C 2.444 177.738 174.990 0.506 0.000 1.316 274 C CA 0.343 59.655 59.018 0.490 0.000 1.720 274 C CB -0.802 27.181 27.740 0.405 0.000 2.050 274 C HN 0.567 nan 8.230 nan 0.000 0.493 275 F N 2.054 122.137 119.950 0.221 0.000 2.092 275 F HA 0.003 4.546 4.527 0.027 0.000 0.286 275 F C 2.427 178.300 175.800 0.122 0.000 1.116 275 F CA 1.497 59.498 58.000 0.001 0.000 1.185 275 F CB -0.403 38.113 39.000 -0.807 0.000 1.034 275 F HN 0.133 nan 8.300 nan 0.000 0.479 276 N N -0.163 118.818 118.700 0.468 0.000 2.028 276 N HA -0.148 4.608 4.740 0.027 0.000 0.194 276 N C 1.711 177.439 175.510 0.363 0.000 1.050 276 N CA 2.322 55.648 53.050 0.459 0.000 0.848 276 N CB -1.034 37.695 38.487 0.402 0.000 1.038 276 N HN 0.278 nan 8.380 nan 0.000 0.423 277 T N 1.626 116.399 114.554 0.365 0.000 2.612 277 T HA -0.108 4.258 4.350 0.027 0.000 0.259 277 T C 1.763 176.663 174.700 0.333 0.000 1.065 277 T CA 0.929 63.255 62.100 0.376 0.000 1.167 277 T CB -0.767 68.371 68.868 0.450 0.000 0.863 277 T HN 0.162 nan 8.240 nan 0.000 0.407 278 F N 2.169 122.272 119.950 0.256 0.000 2.091 278 F HA -0.056 4.487 4.527 0.027 0.000 0.299 278 F C 2.431 178.295 175.800 0.107 0.000 1.103 278 F CA 1.527 59.653 58.000 0.210 0.000 1.228 278 F CB -0.969 38.218 39.000 0.311 0.000 0.984 278 F HN 0.198 nan 8.300 nan 0.000 0.477 279 G N -0.651 108.182 108.800 0.056 0.000 2.442 279 G HA2 -0.206 3.771 3.960 0.027 0.000 0.219 279 G HA3 -0.206 3.771 3.960 0.027 0.000 0.219 279 G C 1.892 176.719 174.900 -0.121 0.000 1.141 279 G CA 0.733 45.755 45.100 -0.130 0.000 0.763 279 G HN 0.653 nan 8.290 nan 0.000 0.554 280 G N 0.186 108.985 108.800 -0.001 0.000 2.394 280 G HA2 -0.067 3.910 3.960 0.027 0.000 0.215 280 G HA3 -0.067 3.910 3.960 0.027 0.000 0.215 280 G C 1.723 176.568 174.900 -0.091 0.000 1.165 280 G CA 1.046 46.163 45.100 0.029 0.000 0.784 280 G HN 0.305 nan 8.290 nan 0.000 0.535 281 V N 0.880 120.676 119.914 -0.197 0.000 2.515 281 V HA -0.102 4.034 4.120 0.027 0.000 0.250 281 V C 2.610 178.451 176.094 -0.422 0.000 1.058 281 V CA 1.997 64.025 62.300 -0.454 0.000 1.064 281 V CB -0.285 31.192 31.823 -0.577 0.000 0.675 281 V HN 0.442 nan 8.190 nan 0.000 0.461 282 K N -0.003 120.139 120.400 -0.430 0.000 2.211 282 K HA -0.146 4.190 4.320 0.027 0.000 0.204 282 K C 1.901 178.414 176.600 -0.145 0.000 1.047 282 K CA 1.597 57.658 56.287 -0.377 0.000 0.935 282 K CB -0.086 32.075 32.500 -0.565 0.000 0.728 282 K HN 0.475 nan 8.250 nan 0.000 0.452 283 I N -0.119 120.391 120.570 -0.099 0.000 2.556 283 I HA -0.149 4.038 4.170 0.027 0.000 0.251 283 I C 2.062 178.210 176.117 0.051 0.000 1.105 283 I CA 0.046 61.347 61.300 0.002 0.000 1.436 283 I CB -0.094 37.923 38.000 0.029 0.000 1.139 283 I HN 0.107 nan 8.210 nan 0.000 0.438 284 L N 0.657 121.902 121.223 0.036 0.000 2.046 284 L HA -0.169 4.187 4.340 0.027 0.000 0.208 284 L C 2.260 179.264 176.870 0.224 0.000 1.077 284 L CA 2.048 56.954 54.840 0.109 0.000 0.747 284 L CB -0.639 41.459 42.059 0.066 0.000 0.896 284 L HN 0.019 nan 8.230 nan 0.000 0.432 285 F N 0.127 119.985 119.950 -0.153 0.000 2.102 285 F HA -0.035 4.508 4.527 0.028 0.000 0.298 285 F C -0.148 175.543 175.800 -0.183 0.000 1.105 285 F CA 0.828 58.617 58.000 -0.351 0.000 1.239 285 F CB -2.505 36.151 39.000 -0.573 0.000 0.991 285 F HN 0.185 nan 8.300 nan 0.000 0.474 286 P HA -0.095 nan 4.420 nan 0.000 0.216 286 P C 1.375 178.679 177.300 0.007 0.000 1.153 286 P CA 1.382 64.523 63.100 0.068 0.000 0.848 286 P CB 0.033 31.845 31.700 0.187 0.000 0.787 287 N N -1.323 117.412 118.700 0.059 0.000 2.120 287 N HA -0.092 4.665 4.740 0.027 0.000 0.188 287 N C 1.660 177.233 175.510 0.105 0.000 1.024 287 N CA 1.517 54.593 53.050 0.044 0.000 0.852 287 N CB -1.240 37.350 38.487 0.173 0.000 1.003 287 N HN 0.124 nan 8.380 nan 0.000 0.424 288 T N 1.525 116.186 114.554 0.179 0.000 2.777 288 T HA -0.077 4.289 4.350 0.027 0.000 0.266 288 T C 1.949 176.751 174.700 0.170 0.000 1.040 288 T CA 0.485 62.722 62.100 0.229 0.000 1.141 288 T CB -0.321 68.668 68.868 0.201 0.000 0.868 288 T HN 0.070 nan 8.240 nan 0.000 0.444 289 L N 1.589 122.878 121.223 0.110 0.000 2.042 289 L HA -0.028 4.328 4.340 0.027 0.000 0.210 289 L C 2.355 179.259 176.870 0.057 0.000 1.076 289 L CA 1.850 56.706 54.840 0.026 0.000 0.749 289 L CB -0.535 41.392 42.059 -0.221 0.000 0.893 289 L HN 0.124 nan 8.230 nan 0.000 0.432 290 K N -1.253 119.099 120.400 -0.080 0.000 2.002 290 K HA -0.245 4.091 4.320 0.027 0.000 0.209 290 K C 2.117 178.552 176.600 -0.275 0.000 1.048 290 K CA 2.234 58.387 56.287 -0.223 0.000 0.930 290 K CB -0.629 31.605 32.500 -0.444 0.000 0.714 290 K HN 0.424 nan 8.250 nan 0.000 0.438 291 W N 0.998 122.192 121.300 -0.177 0.000 2.358 291 W HA -0.165 4.511 4.660 0.027 0.000 0.303 291 W C 2.007 178.268 176.519 -0.430 0.000 1.208 291 W CA -0.107 56.940 57.345 -0.496 0.000 1.274 291 W CB -0.061 28.828 29.460 -0.952 0.000 1.138 291 W HN 0.117 nan 8.180 nan 0.000 0.515 292 I N 0.211 120.826 120.570 0.075 0.000 2.252 292 I HA -0.114 4.073 4.170 0.027 0.000 0.245 292 I C 2.571 178.839 176.117 0.251 0.000 1.102 292 I CA 1.843 63.292 61.300 0.249 0.000 1.385 292 I CB -2.046 36.203 38.000 0.414 0.000 1.064 292 I HN 0.072 nan 8.210 nan 0.000 0.414 293 G N 0.925 109.821 108.800 0.159 0.000 2.418 293 G HA2 -0.172 3.805 3.960 0.027 0.000 0.217 293 G HA3 -0.172 3.805 3.960 0.027 0.000 0.217 293 G C 1.771 176.622 174.900 -0.081 0.000 1.158 293 G CA 0.273 45.309 45.100 -0.107 0.000 0.771 293 G HN 0.343 nan 8.290 nan 0.000 0.545 294 L N 0.677 121.873 121.223 -0.045 0.000 2.376 294 L HA 0.072 4.428 4.340 0.027 0.000 0.219 294 L C 3.213 180.075 176.870 -0.013 0.000 1.133 294 L CA 0.528 55.343 54.840 -0.042 0.000 0.816 294 L CB -0.216 41.818 42.059 -0.041 0.000 0.933 294 L HN 0.306 nan 8.230 nan 0.000 0.449 295 A N 0.025 122.851 122.820 0.010 0.000 2.014 295 A HA 0.294 4.631 4.320 0.027 0.000 0.218 295 A C 1.314 178.820 177.584 -0.132 0.000 1.163 295 A CA 1.041 53.093 52.037 0.026 0.000 0.652 295 A CB -0.422 18.662 19.000 0.140 0.000 0.808 295 A HN 0.473 nan 8.150 nan 0.000 0.449 296 G N -1.584 107.020 108.800 -0.327 0.000 2.612 296 G HA2 -0.116 3.860 3.960 0.027 0.000 0.686 296 G HA3 -0.116 3.860 3.960 0.027 0.000 0.686 296 G C 0.079 174.480 174.900 -0.831 0.000 1.274 296 G CA 0.011 44.837 45.100 -0.456 0.000 0.849 296 G HN 0.209 nan 8.290 nan 0.000 0.595 297 E N -0.315 119.561 120.200 -0.540 0.000 2.209 297 E HA -0.174 4.192 4.350 0.027 0.000 0.196 297 E C 2.189 178.661 176.600 -0.213 0.000 0.993 297 E CA 1.053 57.238 56.400 -0.359 0.000 0.819 297 E CB -0.044 29.581 29.700 -0.124 0.000 0.745 297 E HN 0.540 nan 8.360 nan 0.000 0.477 298 N N 0.683 119.269 118.700 -0.190 0.000 2.069 298 N HA -0.199 4.558 4.740 0.027 0.000 0.191 298 N C 2.070 177.520 175.510 -0.100 0.000 1.031 298 N CA 0.683 53.667 53.050 -0.111 0.000 0.852 298 N CB 0.023 38.455 38.487 -0.091 0.000 1.018 298 N HN 0.057 nan 8.380 nan 0.000 0.423 299 L N 1.037 122.183 121.223 -0.129 0.000 2.056 299 L HA -0.127 4.229 4.340 0.027 0.000 0.207 299 L C 1.965 178.815 176.870 -0.033 0.000 1.078 299 L CA 1.743 56.548 54.840 -0.058 0.000 0.749 299 L CB -0.918 41.148 42.059 0.011 0.000 0.901 299 L HN 0.253 nan 8.230 nan 0.000 0.433 300 H N -0.446 118.555 119.070 -0.115 0.000 2.352 300 H HA -0.135 4.438 4.556 0.027 0.000 0.299 300 H C 2.344 177.551 175.328 -0.202 0.000 1.097 300 H CA 2.082 58.042 56.048 -0.146 0.000 1.311 300 H CB -1.330 28.504 29.762 0.121 0.000 1.377 300 H HN 0.559 nan 8.280 nan 0.000 0.504 301 T N -1.019 113.554 114.554 0.033 0.000 2.821 301 T HA -0.150 4.216 4.350 0.027 0.000 0.267 301 T C 1.880 176.541 174.700 -0.065 0.000 1.046 301 T CA 1.300 63.399 62.100 -0.003 0.000 1.139 301 T CB -0.152 68.718 68.868 0.003 0.000 0.871 301 T HN 0.391 nan 8.240 nan 0.000 0.454 302 Q N 0.550 120.297 119.800 -0.090 0.000 2.123 302 Q HA 0.148 4.504 4.340 0.027 0.000 0.199 302 Q C 2.489 178.398 176.000 -0.151 0.000 0.966 302 Q CA 1.067 56.813 55.803 -0.095 0.000 0.845 302 Q CB -0.340 28.353 28.738 -0.076 0.000 0.907 302 Q HN 0.500 nan 8.270 nan 0.000 0.439 303 L N 0.131 121.184 121.223 -0.282 0.000 2.027 303 L HA -0.153 4.204 4.340 0.027 0.000 0.206 303 L C 2.539 179.198 176.870 -0.353 0.000 1.074 303 L CA 0.908 55.498 54.840 -0.417 0.000 0.745 303 L CB -0.598 40.947 42.059 -0.858 0.000 0.898 303 L HN 0.209 nan 8.230 nan 0.000 0.433 304 A N -0.432 122.180 122.820 -0.348 0.000 1.883 304 A HA -0.259 4.077 4.320 0.027 0.000 0.217 304 A C 2.300 179.865 177.584 -0.033 0.000 1.186 304 A CA 1.862 53.856 52.037 -0.072 0.000 0.624 304 A CB -0.533 18.502 19.000 0.058 0.000 0.822 304 A HN 0.393 nan 8.150 nan 0.000 0.444 305 E N -0.002 120.170 120.200 -0.047 0.000 2.031 305 E HA -0.237 4.129 4.350 0.027 0.000 0.193 305 E C 2.033 178.621 176.600 -0.019 0.000 0.994 305 E CA 1.683 58.069 56.400 -0.023 0.000 0.800 305 E CB -0.341 29.344 29.700 -0.025 0.000 0.752 305 E HN 0.769 nan 8.360 nan 0.000 0.447 306 E N 0.078 120.255 120.200 -0.037 0.000 2.051 306 E HA -0.174 4.193 4.350 0.027 0.000 0.192 306 E C 2.443 179.042 176.600 -0.002 0.000 0.991 306 E CA 1.267 57.657 56.400 -0.018 0.000 0.799 306 E CB -0.148 29.529 29.700 -0.038 0.000 0.748 306 E HN 0.279 nan 8.360 nan 0.000 0.449 307 I N 0.446 121.006 120.570 -0.017 0.000 2.142 307 I HA -0.270 3.916 4.170 0.027 0.000 0.240 307 I C 2.716 178.847 176.117 0.023 0.000 1.078 307 I CA 1.247 62.551 61.300 0.007 0.000 1.343 307 I CB -0.234 37.778 38.000 0.019 0.000 1.046 307 I HN 0.061 nan 8.210 nan 0.000 0.405 308 R N 0.579 121.091 120.500 0.021 0.000 2.115 308 R HA -0.072 4.285 4.340 0.027 0.000 0.230 308 R C 2.397 178.706 176.300 0.015 0.000 1.111 308 R CA 1.294 57.406 56.100 0.019 0.000 0.976 308 R CB -0.656 29.654 30.300 0.017 0.000 0.870 308 R HN 0.450 nan 8.270 nan 0.000 0.445 309 G N 0.892 109.702 108.800 0.016 0.000 2.402 309 G HA2 -0.237 3.740 3.960 0.027 0.000 0.216 309 G HA3 -0.237 3.740 3.960 0.027 0.000 0.216 309 G C 1.563 176.484 174.900 0.035 0.000 1.162 309 G CA 0.702 45.809 45.100 0.013 0.000 0.777 309 G HN 0.387 nan 8.290 nan 0.000 0.539 310 A N 0.716 123.592 122.820 0.093 0.000 1.902 310 A HA 0.076 4.413 4.320 0.027 0.000 0.217 310 A C 2.393 180.069 177.584 0.153 0.000 1.181 310 A CA 1.190 53.354 52.037 0.211 0.000 0.623 310 A CB -0.335 18.766 19.000 0.168 0.000 0.818 310 A HN 0.375 nan 8.150 nan 0.000 0.443 311 I N -0.363 120.252 120.570 0.074 0.000 2.179 311 I HA -0.277 3.909 4.170 0.027 0.000 0.242 311 I C 2.575 178.705 176.117 0.023 0.000 1.088 311 I CA 1.952 63.282 61.300 0.049 0.000 1.357 311 I CB -0.249 37.768 38.000 0.029 0.000 1.051 311 I HN 0.434 nan 8.210 nan 0.000 0.409 312 K N 0.811 121.210 120.400 -0.002 0.000 2.025 312 K HA -0.142 4.194 4.320 0.027 0.000 0.207 312 K C 2.193 178.744 176.600 -0.081 0.000 1.049 312 K CA 1.929 58.197 56.287 -0.033 0.000 0.933 312 K CB 0.025 32.504 32.500 -0.035 0.000 0.714 312 K HN 0.143 nan 8.250 nan 0.000 0.438 313 S N -0.361 115.248 115.700 -0.151 0.000 2.362 313 S HA -0.031 4.456 4.470 0.027 0.000 0.221 313 S C 1.613 175.963 174.600 -0.416 0.000 1.032 313 S CA 0.849 58.839 58.200 -0.349 0.000 0.973 313 S CB -0.213 62.639 63.200 -0.581 0.000 0.849 313 S HN 0.361 nan 8.310 nan 0.000 0.465 314 Y N 0.679 120.977 120.300 -0.004 0.000 2.509 314 Y HA 0.346 4.913 4.550 0.027 0.000 0.270 314 Y C 2.357 178.256 175.900 -0.002 0.000 1.103 314 Y CA 0.169 58.267 58.100 -0.003 0.000 1.278 314 Y CB -0.385 38.072 38.460 -0.005 0.000 1.087 314 Y HN 0.322 nan 8.280 nan 0.000 0.542 315 G N -1.124 107.745 108.800 0.115 0.000 3.088 315 G HA2 -0.004 3.973 3.960 0.027 0.000 0.217 315 G HA3 -0.004 3.973 3.960 0.027 0.000 0.217 315 G C -0.072 174.849 174.900 0.035 0.000 1.159 315 G CA 0.436 45.578 45.100 0.071 0.000 0.760 315 G HN 0.316 nan 8.290 nan 0.000 0.550 316 D N -1.422 118.986 120.400 0.013 0.000 2.772 316 D HA -0.103 4.553 4.640 0.027 0.000 0.233 316 D C 1.506 177.807 176.300 0.002 0.000 1.143 316 D CA 1.795 55.794 54.000 -0.002 0.000 0.700 316 D CB -1.274 39.529 40.800 0.005 0.000 1.076 316 D HN 1.051 nan 8.370 nan 0.000 0.430 317 G N -1.496 107.306 108.800 0.003 0.000 2.195 317 G HA2 -0.260 3.717 3.960 0.027 0.000 0.224 317 G HA3 -0.260 3.717 3.960 0.027 0.000 0.224 317 G C 0.156 175.064 174.900 0.014 0.000 0.990 317 G CA 0.094 45.197 45.100 0.005 0.000 0.639 317 G HN 0.547 nan 8.290 nan 0.000 0.514 318 N N -0.485 118.227 118.700 0.020 0.000 2.381 318 N HA 0.564 5.320 4.740 0.027 0.000 0.294 318 N C -0.315 175.211 175.510 0.028 0.000 1.216 318 N CA -0.419 52.646 53.050 0.025 0.000 0.803 318 N CB 2.200 40.703 38.487 0.026 0.000 1.372 318 N HN 0.058 nan 8.380 nan 0.000 0.500 319 V N 1.227 121.157 119.914 0.027 0.000 2.427 319 V HA 0.312 4.448 4.120 0.027 0.000 0.268 319 V C 0.612 176.716 176.094 0.017 0.000 1.046 319 V CA -0.000 62.311 62.300 0.019 0.000 0.970 319 V CB 0.201 32.031 31.823 0.011 0.000 1.001 319 V HN 0.882 nan 8.190 nan 0.000 0.476 320 T N 2.002 116.566 114.554 0.016 0.000 2.901 320 T HA 0.576 4.942 4.350 0.027 0.000 0.293 320 T C 0.821 175.522 174.700 0.001 0.000 1.084 320 T CA -0.831 61.278 62.100 0.015 0.000 1.008 320 T CB 1.531 70.417 68.868 0.029 0.000 1.170 320 T HN 0.172 nan 8.240 nan 0.000 0.509 321 L N 0.244 121.465 121.223 -0.003 0.000 2.079 321 L HA -0.088 4.269 4.340 0.027 0.000 0.210 321 L C 2.616 179.474 176.870 -0.021 0.000 1.081 321 L CA 1.498 56.328 54.840 -0.017 0.000 0.752 321 L CB -0.609 41.445 42.059 -0.008 0.000 0.896 321 L HN 0.710 nan 8.230 nan 0.000 0.433 322 E N 0.320 120.516 120.200 -0.007 0.000 2.110 322 E HA -0.183 4.184 4.350 0.027 0.000 0.193 322 E C 2.246 178.826 176.600 -0.033 0.000 0.988 322 E CA 1.375 57.766 56.400 -0.016 0.000 0.804 322 E CB -0.344 29.367 29.700 0.020 0.000 0.745 322 E HN 0.459 nan 8.360 nan 0.000 0.458 323 A N 0.606 123.437 122.820 0.018 0.000 1.873 323 A HA -0.120 4.216 4.320 0.027 0.000 0.215 323 A C 2.259 179.832 177.584 -0.018 0.000 1.186 323 A CA 1.137 53.203 52.037 0.048 0.000 0.616 323 A CB -0.644 18.403 19.000 0.078 0.000 0.823 323 A HN 0.202 nan 8.150 nan 0.000 0.442 324 I N -0.102 120.447 120.570 -0.034 0.000 2.264 324 I HA -0.241 3.946 4.170 0.027 0.000 0.248 324 I C 2.222 178.295 176.117 -0.074 0.000 1.111 324 I CA 1.231 62.497 61.300 -0.058 0.000 1.382 324 I CB -0.401 37.555 38.000 -0.073 0.000 1.060 324 I HN 0.287 nan 8.210 nan 0.000 0.418 325 E N 0.643 120.793 120.200 -0.084 0.000 2.267 325 E HA -0.189 4.178 4.350 0.027 0.000 0.197 325 E C 1.466 177.987 176.600 -0.132 0.000 0.998 325 E CA 0.920 57.263 56.400 -0.095 0.000 0.830 325 E CB -0.156 29.486 29.700 -0.097 0.000 0.751 325 E HN 0.540 nan 8.360 nan 0.000 0.491 326 Q N -0.618 119.072 119.800 -0.184 0.000 2.217 326 Q HA 0.216 4.573 4.340 0.027 0.000 0.226 326 Q C 0.236 176.184 176.000 -0.086 0.000 0.875 326 Q CA 0.057 55.725 55.803 -0.225 0.000 0.974 326 Q CB 0.064 28.474 28.738 -0.546 0.000 1.079 326 Q HN 0.262 nan 8.270 nan 0.000 0.463 327 M N 2.045 121.609 119.600 -0.061 0.000 2.634 327 M HA 0.188 4.684 4.480 0.027 0.000 0.211 327 M C -1.656 174.623 176.300 -0.035 0.000 1.019 327 M CA -1.591 53.687 55.300 -0.037 0.000 0.834 327 M CB 1.390 33.966 32.600 -0.040 0.000 1.376 327 M HN -0.180 nan 8.290 nan 0.000 0.465 328 P HA -0.206 nan 4.420 nan 0.000 0.215 328 P C 1.420 178.725 177.300 0.010 0.000 1.157 328 P CA 1.233 64.334 63.100 0.002 0.000 0.874 328 P CB 0.389 32.093 31.700 0.006 0.000 0.790 329 L N -0.121 121.098 121.223 -0.007 0.000 2.056 329 L HA -0.070 4.286 4.340 0.027 0.000 0.207 329 L C 2.343 179.204 176.870 -0.015 0.000 1.078 329 L CA 2.220 57.055 54.840 -0.009 0.000 0.749 329 L CB -1.749 40.292 42.059 -0.031 0.000 0.901 329 L HN -0.077 nan 8.230 nan 0.000 0.433 330 T N -0.368 114.163 114.554 -0.039 0.000 2.720 330 T HA -0.220 4.146 4.350 0.027 0.000 0.268 330 T C 1.876 176.526 174.700 -0.084 0.000 1.037 330 T CA 1.875 63.944 62.100 -0.052 0.000 1.144 330 T CB -0.159 68.672 68.868 -0.063 0.000 0.864 330 T HN 0.331 nan 8.240 nan 0.000 0.444 331 K N 0.939 121.279 120.400 -0.100 0.000 2.057 331 K HA -0.054 4.283 4.320 0.027 0.000 0.207 331 K C 2.753 179.247 176.600 -0.177 0.000 1.049 331 K CA 1.373 57.534 56.287 -0.210 0.000 0.931 331 K CB -0.301 32.135 32.500 -0.106 0.000 0.714 331 K HN 0.166 nan 8.250 nan 0.000 0.440 332 S N 0.450 116.184 115.700 0.055 0.000 2.368 332 S HA -0.107 4.379 4.470 0.027 0.000 0.224 332 S C 2.012 176.706 174.600 0.156 0.000 1.029 332 S CA 0.942 59.280 58.200 0.230 0.000 0.988 332 S CB -0.193 63.126 63.200 0.197 0.000 0.838 332 S HN 0.092 nan 8.310 nan 0.000 0.462 333 V N 1.452 121.407 119.914 0.068 0.000 2.332 333 V HA -0.148 3.989 4.120 0.027 0.000 0.248 333 V C 2.451 178.627 176.094 0.136 0.000 1.055 333 V CA 1.935 64.308 62.300 0.122 0.000 1.038 333 V CB -0.589 31.319 31.823 0.142 0.000 0.651 333 V HN 0.436 nan 8.190 nan 0.000 0.450 334 V N -1.332 118.576 119.914 -0.010 0.000 2.307 334 V HA -0.242 3.895 4.120 0.027 0.000 0.245 334 V C 2.205 178.260 176.094 -0.065 0.000 1.045 334 V CA 1.927 64.177 62.300 -0.084 0.000 1.024 334 V CB -0.773 30.893 31.823 -0.261 0.000 0.651 334 V HN 0.519 nan 8.190 nan 0.000 0.449 335 Y N 0.631 120.889 120.300 -0.070 0.000 2.224 335 Y HA -0.189 4.377 4.550 0.027 0.000 0.289 335 Y C 2.539 178.379 175.900 -0.100 0.000 1.146 335 Y CA 1.578 59.550 58.100 -0.213 0.000 1.182 335 Y CB -0.591 37.526 38.460 -0.571 0.000 0.983 335 Y HN 0.331 nan 8.280 nan 0.000 0.524 336 E N -0.341 119.999 120.200 0.233 0.000 2.150 336 E HA -0.141 4.226 4.350 0.027 0.000 0.193 336 E C 2.467 179.104 176.600 0.061 0.000 0.985 336 E CA 1.229 57.700 56.400 0.118 0.000 0.814 336 E CB -0.286 29.247 29.700 -0.278 0.000 0.752 336 E HN 0.186 nan 8.360 nan 0.000 0.466 337 S N -0.709 115.111 115.700 0.200 0.000 2.368 337 S HA -0.064 4.423 4.470 0.027 0.000 0.224 337 S C 1.836 176.488 174.600 0.087 0.000 1.029 337 S CA 1.068 59.384 58.200 0.192 0.000 0.988 337 S CB -0.262 63.089 63.200 0.251 0.000 0.838 337 S HN 0.371 nan 8.310 nan 0.000 0.462 338 L N 0.991 122.245 121.223 0.052 0.000 2.201 338 L HA 0.022 4.378 4.340 0.027 0.000 0.212 338 L C 2.858 179.784 176.870 0.093 0.000 1.105 338 L CA 1.169 56.033 54.840 0.040 0.000 0.775 338 L CB -0.407 41.615 42.059 -0.062 0.000 0.913 338 L HN 0.317 nan 8.230 nan 0.000 0.440 339 R N 0.753 121.271 120.500 0.030 0.000 2.055 339 R HA -0.111 4.245 4.340 0.027 0.000 0.226 339 R C 2.353 178.581 176.300 -0.119 0.000 1.135 339 R CA 1.333 57.400 56.100 -0.056 0.000 0.959 339 R CB -0.222 29.994 30.300 -0.138 0.000 0.854 339 R HN 0.281 nan 8.270 nan 0.000 0.431 340 I N 0.474 120.939 120.570 -0.175 0.000 2.493 340 I HA -0.148 4.039 4.170 0.027 0.000 0.254 340 I C 0.177 176.262 176.117 -0.053 0.000 1.160 340 I CA 1.285 62.452 61.300 -0.222 0.000 1.445 340 I CB 0.257 37.969 38.000 -0.480 0.000 1.086 340 I HN 0.264 nan 8.210 nan 0.000 0.433 341 E N 0.972 121.201 120.200 0.048 0.000 3.074 341 E HA 0.281 4.647 4.350 0.027 0.000 0.287 341 E C -2.487 174.213 176.600 0.167 0.000 1.194 341 E CA -2.069 54.439 56.400 0.180 0.000 0.836 341 E CB 0.814 30.746 29.700 0.387 0.000 1.468 341 E HN 0.022 nan 8.360 nan 0.000 0.383 342 P HA -0.007 nan 4.420 nan 0.000 0.261 342 P C -2.219 175.198 177.300 0.196 0.000 1.183 342 P CA -0.775 62.440 63.100 0.192 0.000 0.761 342 P CB 0.624 32.422 31.700 0.164 0.000 0.785 343 P HA -0.097 nan 4.420 nan 0.000 0.218 343 P C -0.105 177.315 177.300 0.199 0.000 1.149 343 P CA 1.222 64.434 63.100 0.186 0.000 0.817 343 P CB 0.272 32.071 31.700 0.165 0.000 0.785 344 V N 0.633 120.694 119.914 0.244 0.000 2.266 344 V HA 0.189 4.325 4.120 0.027 0.000 0.271 344 V C -1.695 174.531 176.094 0.220 0.000 1.032 344 V CA -1.187 61.252 62.300 0.232 0.000 0.806 344 V CB 1.341 33.320 31.823 0.260 0.000 1.052 344 V HN -0.000 nan 8.190 nan 0.000 0.449 345 P HA 0.013 nan 4.420 nan 0.000 0.217 345 P C -2.134 175.260 177.300 0.155 0.000 1.151 345 P CA 0.895 64.057 63.100 0.104 0.000 0.828 345 P CB -0.598 31.155 31.700 0.088 0.000 0.788 346 P HA 0.260 nan 4.420 nan 0.000 0.297 346 P C -0.852 176.603 177.300 0.257 0.000 1.319 346 P CA -0.067 63.244 63.100 0.353 0.000 0.810 346 P CB 1.235 33.348 31.700 0.690 0.000 0.947 347 Q N 2.277 122.078 119.800 0.003 0.000 2.356 347 Q HA 0.539 4.895 4.340 0.027 0.000 0.270 347 Q C -1.144 174.771 176.000 -0.143 0.000 1.058 347 Q CA -0.317 55.505 55.803 0.031 0.000 0.802 347 Q CB 2.073 30.796 28.738 -0.026 0.000 1.303 347 Q HN 0.414 nan 8.270 nan 0.000 0.444 348 Y N -0.304 120.030 120.300 0.058 0.000 2.524 348 Y HA 0.903 5.469 4.550 0.027 0.000 0.344 348 Y C 0.530 176.431 175.900 0.003 0.000 1.012 348 Y CA -1.078 57.063 58.100 0.069 0.000 1.068 348 Y CB 2.749 41.290 38.460 0.134 0.000 1.249 348 Y HN 0.654 nan 8.280 nan 0.000 0.468 349 G N 1.769 110.659 108.800 0.150 0.000 2.766 349 G HA2 0.459 4.436 3.960 0.027 0.000 0.297 349 G HA3 0.459 4.436 3.960 0.027 0.000 0.297 349 G C -2.283 172.667 174.900 0.085 0.000 1.431 349 G CA -1.022 44.123 45.100 0.074 0.000 1.042 349 G HN 0.448 nan 8.290 nan 0.000 0.542 350 K N 1.409 121.856 120.400 0.078 0.000 2.235 350 K HA 0.690 5.027 4.320 0.027 0.000 0.266 350 K C 0.508 177.162 176.600 0.090 0.000 0.980 350 K CA -0.564 55.767 56.287 0.073 0.000 0.849 350 K CB 1.439 33.972 32.500 0.056 0.000 1.098 350 K HN 0.734 nan 8.250 nan 0.000 0.445 351 A N 4.156 127.036 122.820 0.100 0.000 2.548 351 A HA 0.045 4.381 4.320 0.027 0.000 0.247 351 A C 0.296 177.960 177.584 0.134 0.000 1.067 351 A CA 0.304 52.447 52.037 0.176 0.000 0.757 351 A CB 0.157 19.146 19.000 -0.018 0.000 0.996 351 A HN 0.946 nan 8.150 nan 0.000 0.504 352 K N 0.972 121.484 120.400 0.187 0.000 2.393 352 K HA 0.084 4.421 4.320 0.027 0.000 0.193 352 K C 0.352 177.018 176.600 0.110 0.000 1.026 352 K CA 0.962 57.315 56.287 0.109 0.000 1.064 352 K CB 0.005 32.550 32.500 0.075 0.000 0.833 352 K HN 0.903 nan 8.250 nan 0.000 0.521 353 S N -0.466 115.338 115.700 0.172 0.000 2.661 353 S HA 0.275 4.761 4.470 0.027 0.000 0.268 353 S C -1.450 173.202 174.600 0.085 0.000 1.162 353 S CA -1.251 57.027 58.200 0.130 0.000 0.817 353 S CB 0.847 64.139 63.200 0.154 0.000 1.141 353 S HN -0.060 nan 8.310 nan 0.000 0.477 354 N N 1.263 119.982 118.700 0.031 0.000 2.472 354 N HA 0.703 5.460 4.740 0.027 0.000 0.277 354 N C -0.776 174.757 175.510 0.039 0.000 1.081 354 N CA -0.027 52.973 53.050 -0.083 0.000 0.973 354 N CB 0.405 38.865 38.487 -0.044 0.000 1.105 354 N HN 0.667 nan 8.380 nan 0.000 0.470 355 F N -2.111 117.841 119.950 0.003 0.000 2.741 355 F HA 0.544 5.088 4.527 0.027 0.000 0.313 355 F C -0.542 175.264 175.800 0.010 0.000 1.153 355 F CA -1.070 56.931 58.000 0.002 0.000 0.931 355 F CB 0.873 39.868 39.000 -0.008 0.000 1.335 355 F HN 0.011 nan 8.300 nan 0.000 0.460 356 T N 2.635 117.386 114.554 0.329 0.000 2.895 356 T HA 0.784 5.150 4.350 0.027 0.000 0.283 356 T C -0.442 174.426 174.700 0.281 0.000 1.014 356 T CA -0.463 61.763 62.100 0.211 0.000 1.037 356 T CB 1.284 70.218 68.868 0.110 0.000 1.006 356 T HN 0.758 nan 8.240 nan 0.000 0.468 357 I N -0.074 120.630 120.570 0.222 0.000 2.934 357 I HA 0.842 5.028 4.170 0.027 0.000 0.306 357 I C -0.897 175.320 176.117 0.167 0.000 1.110 357 I CA -1.220 60.197 61.300 0.195 0.000 1.019 357 I CB 2.576 40.702 38.000 0.210 0.000 1.227 357 I HN 0.670 nan 8.210 nan 0.000 0.434 358 E N 2.776 123.047 120.200 0.117 0.000 2.340 358 E HA 0.609 4.976 4.350 0.027 0.000 0.273 358 E C -1.096 175.557 176.600 0.089 0.000 0.891 358 E CA -0.818 55.634 56.400 0.087 0.000 0.757 358 E CB 2.115 31.824 29.700 0.015 0.000 1.231 358 E HN 0.800 nan 8.360 nan 0.000 0.439 359 S N 1.055 116.830 115.700 0.125 0.000 2.590 359 S HA 0.221 4.707 4.470 0.027 0.000 0.282 359 S C 0.738 175.325 174.600 -0.021 0.000 1.136 359 S CA -0.621 57.613 58.200 0.056 0.000 1.030 359 S CB 0.132 63.479 63.200 0.244 0.000 1.195 359 S HN 0.651 nan 8.310 nan 0.000 0.506 360 H N 1.028 120.170 119.070 0.119 0.000 2.555 360 H HA 0.151 4.723 4.556 0.027 0.000 0.269 360 H C 0.072 175.432 175.328 0.054 0.000 0.988 360 H CA 1.433 57.527 56.048 0.075 0.000 1.178 360 H CB -0.179 29.624 29.762 0.067 0.000 1.373 360 H HN 0.836 nan 8.280 nan 0.000 0.588 361 D N -1.834 118.657 120.400 0.152 0.000 2.530 361 D HA 0.385 5.041 4.640 0.027 0.000 0.253 361 D C 0.255 176.555 176.300 0.000 0.000 1.338 361 D CA -0.078 53.971 54.000 0.082 0.000 0.806 361 D CB 0.478 41.338 40.800 0.100 0.000 1.160 361 D HN 0.172 nan 8.370 nan 0.000 0.514 362 A N -0.484 122.294 122.820 -0.069 0.000 2.609 362 A HA 0.750 5.086 4.320 0.027 0.000 0.291 362 A C -1.002 176.270 177.584 -0.521 0.000 1.096 362 A CA -0.689 51.153 52.037 -0.325 0.000 0.684 362 A CB 1.612 20.338 19.000 -0.458 0.000 1.282 362 A HN -0.041 nan 8.150 nan 0.000 0.412 363 T N 1.099 115.265 114.554 -0.647 0.000 2.829 363 T HA 0.720 5.086 4.350 0.027 0.000 0.280 363 T C -1.248 173.028 174.700 -0.706 0.000 0.999 363 T CA 0.159 61.974 62.100 -0.476 0.000 0.983 363 T CB 0.284 69.025 68.868 -0.211 0.000 0.968 363 T HN 0.354 nan 8.240 nan 0.000 0.446 364 F N 0.978 120.931 119.950 0.004 0.000 2.588 364 F HA 0.494 5.038 4.527 0.028 0.000 0.314 364 F C 0.371 176.155 175.800 -0.026 0.000 1.069 364 F CA -1.223 56.768 58.000 -0.013 0.000 0.931 364 F CB 1.709 40.696 39.000 -0.022 0.000 1.260 364 F HN 0.441 nan 8.300 nan 0.000 0.465 365 E N 1.635 121.922 120.200 0.147 0.000 2.156 365 E HA 0.599 4.966 4.350 0.027 0.000 0.279 365 E C -1.666 174.895 176.600 -0.065 0.000 0.965 365 E CA -0.523 55.889 56.400 0.020 0.000 0.789 365 E CB 1.515 31.216 29.700 0.002 0.000 1.098 365 E HN 0.463 nan 8.360 nan 0.000 0.397 366 V N 5.091 124.861 119.914 -0.240 0.000 2.435 366 V HA 0.303 4.439 4.120 0.027 0.000 0.290 366 V C -0.148 175.690 176.094 -0.426 0.000 1.030 366 V CA -0.749 61.316 62.300 -0.393 0.000 0.881 366 V CB 1.541 32.932 31.823 -0.721 0.000 0.983 366 V HN 0.652 nan 8.190 nan 0.000 0.445 367 K N 3.043 123.291 120.400 -0.253 0.000 2.110 367 K HA 0.406 4.743 4.320 0.027 0.000 0.263 367 K C -0.082 176.421 176.600 -0.161 0.000 0.975 367 K CA -0.844 55.337 56.287 -0.177 0.000 0.895 367 K CB 1.592 34.039 32.500 -0.089 0.000 1.060 367 K HN 0.570 nan 8.250 nan 0.000 0.448 368 K N 0.752 121.088 120.400 -0.107 0.000 2.511 368 K HA -0.123 4.214 4.320 0.027 0.000 0.280 368 K C 0.686 177.266 176.600 -0.034 0.000 1.008 368 K CA 1.424 57.682 56.287 -0.049 0.000 1.050 368 K CB -0.064 32.428 32.500 -0.012 0.000 0.889 368 K HN 0.828 nan 8.250 nan 0.000 0.484 369 G N 2.770 111.561 108.800 -0.015 0.000 2.234 369 G HA2 -0.249 3.727 3.960 0.027 0.000 0.235 369 G HA3 -0.249 3.727 3.960 0.027 0.000 0.235 369 G C -0.285 174.607 174.900 -0.014 0.000 0.997 369 G CA 0.114 45.208 45.100 -0.009 0.000 0.623 369 G HN 0.690 nan 8.290 nan 0.000 0.514 370 E N 0.287 120.469 120.200 -0.031 0.000 2.373 370 E HA 0.448 4.815 4.350 0.027 0.000 0.267 370 E C 0.247 176.850 176.600 0.004 0.000 1.032 370 E CA -0.374 56.011 56.400 -0.024 0.000 0.889 370 E CB 0.849 30.521 29.700 -0.046 0.000 0.984 370 E HN 0.268 nan 8.360 nan 0.000 0.425 371 M N 4.155 123.770 119.600 0.025 0.000 2.120 371 M HA 0.215 4.711 4.480 0.027 0.000 0.354 371 M C -1.475 174.878 176.300 0.088 0.000 1.287 371 M CA 0.052 55.399 55.300 0.078 0.000 1.103 371 M CB 0.205 32.868 32.600 0.106 0.000 1.623 371 M HN 0.377 nan 8.290 nan 0.000 0.471 372 L N 5.649 126.917 121.223 0.074 0.000 2.325 372 L HA 0.591 4.947 4.340 0.027 0.000 0.279 372 L C -1.001 175.870 176.870 0.003 0.000 1.054 372 L CA -0.562 54.281 54.840 0.005 0.000 0.804 372 L CB 1.168 43.196 42.059 -0.051 0.000 1.200 372 L HN 0.709 nan 8.230 nan 0.000 0.436 373 F N 1.472 121.259 119.950 -0.271 0.000 2.561 373 F HA 0.750 5.294 4.527 0.029 0.000 0.313 373 F C -0.134 175.405 175.800 -0.435 0.000 1.126 373 F CA -0.648 57.061 58.000 -0.485 0.000 0.918 373 F CB 1.841 40.550 39.000 -0.486 0.000 1.199 373 F HN 0.327 nan 8.300 nan 0.000 0.444 374 G N 4.205 112.182 108.800 -1.372 0.000 2.470 374 G HA2 0.384 4.361 3.960 0.027 0.000 0.320 374 G HA3 0.384 4.361 3.960 0.027 0.000 0.320 374 G C -2.432 171.883 174.900 -0.974 0.000 1.245 374 G CA -0.582 43.904 45.100 -1.024 0.000 0.935 374 G HN 0.656 nan 8.290 nan 0.000 0.476 375 Y N 2.167 121.989 120.300 -0.798 0.000 2.700 375 Y HA 0.225 4.792 4.550 0.028 0.000 0.333 375 Y C 1.659 177.478 175.900 -0.134 0.000 1.036 375 Y CA -0.667 57.076 58.100 -0.596 0.000 1.287 375 Y CB 1.082 38.961 38.460 -0.970 0.000 1.132 375 Y HN 0.728 nan 8.280 nan 0.000 0.510 376 Q N 4.750 124.438 119.800 -0.187 0.000 2.133 376 Q HA -0.183 4.173 4.340 0.027 0.000 0.208 376 Q C -0.869 174.986 176.000 -0.242 0.000 0.991 376 Q CA 2.195 57.854 55.803 -0.240 0.000 0.867 376 Q CB -0.481 28.240 28.738 -0.028 0.000 0.911 376 Q HN 0.528 nan 8.270 nan 0.000 0.417 377 P HA -0.175 nan 4.420 nan 0.000 0.216 377 P C 0.567 177.963 177.300 0.159 0.000 1.150 377 P CA 1.223 64.251 63.100 -0.119 0.000 0.843 377 P CB -0.086 31.495 31.700 -0.199 0.000 0.787 378 F N -0.419 119.468 119.950 -0.105 0.000 2.187 378 F HA 0.056 4.599 4.527 0.028 0.000 0.295 378 F C 2.430 178.241 175.800 0.019 0.000 1.091 378 F CA 0.646 58.681 58.000 0.058 0.000 1.308 378 F CB -1.575 37.539 39.000 0.190 0.000 1.030 378 F HN -0.127 nan 8.300 nan 0.000 0.487 379 A N -0.268 122.640 122.820 0.147 0.000 1.930 379 A HA -0.164 4.172 4.320 0.027 0.000 0.217 379 A C 2.047 179.630 177.584 -0.001 0.000 1.175 379 A CA 2.072 54.147 52.037 0.063 0.000 0.627 379 A CB -1.415 17.493 19.000 -0.153 0.000 0.815 379 A HN 0.377 nan 8.150 nan 0.000 0.443 380 T N -3.183 111.336 114.554 -0.059 0.000 3.194 380 T HA 0.228 4.594 4.350 0.027 0.000 0.251 380 T C 0.818 175.519 174.700 0.002 0.000 1.132 380 T CA 0.679 62.744 62.100 -0.058 0.000 1.028 380 T CB -0.126 68.672 68.868 -0.116 0.000 0.976 380 T HN 0.439 nan 8.240 nan 0.000 0.535 381 K N 0.980 121.400 120.400 0.034 0.000 2.564 381 K HA 0.157 4.493 4.320 0.027 0.000 0.205 381 K C -0.345 176.287 176.600 0.052 0.000 1.053 381 K CA -0.412 55.883 56.287 0.014 0.000 1.072 381 K CB 0.540 33.011 32.500 -0.048 0.000 0.822 381 K HN 0.186 nan 8.250 nan 0.000 0.497 382 D N 2.861 123.318 120.400 0.095 0.000 2.363 382 D HA 0.005 4.661 4.640 0.027 0.000 0.263 382 D C -1.340 174.957 176.300 -0.004 0.000 1.258 382 D CA -1.741 52.293 54.000 0.057 0.000 0.907 382 D CB 1.321 42.167 40.800 0.076 0.000 1.107 382 D HN 0.042 nan 8.370 nan 0.000 0.495 383 P HA -0.137 nan 4.420 nan 0.000 0.223 383 P C 0.659 177.880 177.300 -0.131 0.000 1.144 383 P CA 0.835 63.898 63.100 -0.061 0.000 0.783 383 P CB 0.340 32.007 31.700 -0.055 0.000 0.771 384 K N -0.675 119.610 120.400 -0.192 0.000 2.486 384 K HA 0.066 4.402 4.320 0.027 0.000 0.194 384 K C 1.634 178.047 176.600 -0.313 0.000 1.033 384 K CA 0.397 56.523 56.287 -0.269 0.000 1.004 384 K CB 0.162 32.396 32.500 -0.444 0.000 0.798 384 K HN 0.109 nan 8.250 nan 0.000 0.495 385 V N -0.196 119.485 119.914 -0.388 0.000 2.854 385 V HA 0.117 4.253 4.120 0.027 0.000 0.236 385 V C 0.107 175.769 176.094 -0.720 0.000 1.157 385 V CA 0.480 62.348 62.300 -0.720 0.000 1.187 385 V CB 0.178 31.320 31.823 -1.135 0.000 0.949 385 V HN -0.023 nan 8.190 nan 0.000 0.488 386 F N 1.173 120.980 119.950 -0.237 0.000 2.458 386 F HA 0.546 5.089 4.527 0.027 0.000 0.336 386 F C -0.021 175.675 175.800 -0.172 0.000 1.114 386 F CA -1.382 56.493 58.000 -0.207 0.000 0.987 386 F CB 0.913 39.789 39.000 -0.206 0.000 1.130 386 F HN -0.010 nan 8.300 nan 0.000 0.458 387 D N 2.027 122.439 120.400 0.021 0.000 2.341 387 D HA 0.251 4.908 4.640 0.027 0.000 0.245 387 D C 0.076 176.355 176.300 -0.035 0.000 1.106 387 D CA 0.004 53.986 54.000 -0.031 0.000 0.905 387 D CB 0.572 41.339 40.800 -0.055 0.000 1.202 387 D HN 0.576 nan 8.370 nan 0.000 0.426 388 R N 1.829 122.303 120.500 -0.044 0.000 3.158 388 R HA -0.125 4.231 4.340 0.027 0.000 0.244 388 R C -1.695 174.561 176.300 -0.073 0.000 0.900 388 R CA 0.468 56.535 56.100 -0.055 0.000 0.618 388 R CB -1.174 29.087 30.300 -0.064 0.000 1.061 388 R HN 0.579 nan 8.270 nan 0.000 0.471 389 P HA -0.183 nan 4.420 nan 0.000 0.219 389 P C 0.489 177.717 177.300 -0.120 0.000 1.146 389 P CA 1.250 64.301 63.100 -0.082 0.000 0.808 389 P CB 0.230 31.920 31.700 -0.017 0.000 0.779 390 E N 0.041 120.194 120.200 -0.079 0.000 2.489 390 E HA 0.057 4.424 4.350 0.027 0.000 0.193 390 E C 0.419 176.988 176.600 -0.051 0.000 1.057 390 E CA 0.361 56.728 56.400 -0.055 0.000 0.866 390 E CB 0.157 29.846 29.700 -0.019 0.000 0.916 390 E HN 0.551 nan 8.360 nan 0.000 0.500 391 E N 0.339 120.491 120.200 -0.081 0.000 2.214 391 E HA 0.174 4.541 4.350 0.027 0.000 0.274 391 E C -1.009 175.510 176.600 -0.135 0.000 0.977 391 E CA -0.763 55.602 56.400 -0.058 0.000 0.827 391 E CB 1.290 30.965 29.700 -0.041 0.000 1.130 391 E HN -0.021 nan 8.360 nan 0.000 0.394 392 Y N 2.706 122.873 120.300 -0.222 0.000 2.504 392 Y HA 0.212 4.778 4.550 0.027 0.000 0.351 392 Y C -0.905 174.903 175.900 -0.152 0.000 0.988 392 Y CA -0.427 57.493 58.100 -0.298 0.000 1.239 392 Y CB 0.377 38.669 38.460 -0.281 0.000 1.128 392 Y HN 0.167 nan 8.280 nan 0.000 0.525 393 V N 10.682 130.281 119.914 -0.525 0.000 2.294 393 V HA 0.178 4.315 4.120 0.027 0.000 0.272 393 V C -1.650 174.129 176.094 -0.524 0.000 1.027 393 V CA -1.629 60.439 62.300 -0.386 0.000 0.823 393 V CB 1.094 32.737 31.823 -0.299 0.000 1.030 393 V HN 0.722 nan 8.190 nan 0.000 0.457 394 P HA -0.209 nan 4.420 nan 0.000 0.217 394 P C 0.862 178.063 177.300 -0.165 0.000 1.158 394 P CA 1.624 64.561 63.100 -0.272 0.000 0.887 394 P CB 0.141 31.825 31.700 -0.027 0.000 0.792 395 D N -1.758 118.559 120.400 -0.138 0.000 2.395 395 D HA -0.000 4.656 4.640 0.027 0.000 0.226 395 D C 1.554 177.773 176.300 -0.135 0.000 1.146 395 D CA -0.236 53.712 54.000 -0.087 0.000 0.830 395 D CB -0.757 40.005 40.800 -0.063 0.000 0.958 395 D HN 0.084 nan 8.370 nan 0.000 0.501 396 R N -0.126 120.217 120.500 -0.262 0.000 2.127 396 R HA -0.117 4.240 4.340 0.027 0.000 0.238 396 R C 0.430 176.411 176.300 -0.532 0.000 1.134 396 R CA 1.128 56.951 56.100 -0.462 0.000 0.975 396 R CB -0.156 29.701 30.300 -0.739 0.000 0.865 396 R HN 0.138 nan 8.270 nan 0.000 0.447 397 F N -0.280 119.664 119.950 -0.011 0.000 2.641 397 F HA 0.221 4.765 4.527 0.027 0.000 0.302 397 F C 0.112 175.933 175.800 0.036 0.000 1.098 397 F CA -0.422 57.597 58.000 0.031 0.000 1.318 397 F CB 0.640 39.688 39.000 0.080 0.000 1.035 397 F HN -0.269 nan 8.300 nan 0.000 0.551 398 V N 0.293 120.274 119.914 0.111 0.000 2.732 398 V HA 0.614 4.751 4.120 0.027 0.000 0.297 398 V C 1.067 177.188 176.094 0.045 0.000 1.060 398 V CA 0.041 62.387 62.300 0.076 0.000 1.038 398 V CB 0.557 32.399 31.823 0.031 0.000 1.003 398 V HN 0.568 nan 8.190 nan 0.000 0.481 399 G N 3.984 112.809 108.800 0.043 0.000 2.583 399 G HA2 -0.301 3.676 3.960 0.027 0.000 0.292 399 G HA3 -0.301 3.676 3.960 0.027 0.000 0.292 399 G C 0.579 175.497 174.900 0.030 0.000 1.203 399 G CA 0.509 45.625 45.100 0.026 0.000 0.987 399 G HN 0.672 nan 8.290 nan 0.000 0.554 400 D N 1.286 121.694 120.400 0.014 0.000 2.221 400 D HA -0.060 4.596 4.640 0.027 0.000 0.204 400 D C 2.450 178.764 176.300 0.024 0.000 0.982 400 D CA 1.772 55.779 54.000 0.013 0.000 0.857 400 D CB -0.925 39.874 40.800 -0.001 0.000 0.934 400 D HN 0.738 nan 8.370 nan 0.000 0.475 401 G N 0.873 109.684 108.800 0.018 0.000 2.501 401 G HA2 -0.285 3.692 3.960 0.027 0.000 0.220 401 G HA3 -0.285 3.692 3.960 0.027 0.000 0.220 401 G C 1.397 176.383 174.900 0.142 0.000 1.114 401 G CA 0.425 45.536 45.100 0.018 0.000 0.757 401 G HN 0.324 nan 8.290 nan 0.000 0.559 402 E N 0.329 120.614 120.200 0.141 0.000 2.209 402 E HA -0.066 4.301 4.350 0.027 0.000 0.196 402 E C 2.666 179.332 176.600 0.110 0.000 0.993 402 E CA 0.711 57.204 56.400 0.155 0.000 0.819 402 E CB -0.171 29.582 29.700 0.089 0.000 0.745 402 E HN 0.401 nan 8.360 nan 0.000 0.477 403 A N 0.553 123.424 122.820 0.085 0.000 2.070 403 A HA -0.113 4.224 4.320 0.027 0.000 0.220 403 A C 1.951 179.586 177.584 0.084 0.000 1.159 403 A CA 0.738 52.807 52.037 0.054 0.000 0.656 403 A CB -0.369 18.654 19.000 0.040 0.000 0.800 403 A HN 0.290 nan 8.150 nan 0.000 0.453 404 L N -0.509 120.826 121.223 0.186 0.000 2.610 404 L HA 0.038 4.395 4.340 0.027 0.000 0.232 404 L C 1.738 178.815 176.870 0.345 0.000 1.149 404 L CA -0.005 55.019 54.840 0.308 0.000 0.872 404 L CB -0.320 41.947 42.059 0.346 0.000 0.992 404 L HN 0.364 nan 8.230 nan 0.000 0.447 405 L N 0.156 121.447 121.223 0.113 0.000 2.362 405 L HA -0.184 4.173 4.340 0.027 0.000 0.219 405 L C 2.536 179.313 176.870 -0.155 0.000 1.134 405 L CA 0.921 55.654 54.840 -0.179 0.000 0.807 405 L CB -0.413 41.424 42.059 -0.370 0.000 0.927 405 L HN 0.303 nan 8.230 nan 0.000 0.447 406 K N 0.001 120.299 120.400 -0.170 0.000 2.360 406 K HA -0.187 4.150 4.320 0.027 0.000 0.201 406 K C 1.052 177.443 176.600 -0.348 0.000 1.046 406 K CA 1.329 57.445 56.287 -0.284 0.000 0.945 406 K CB 0.077 32.300 32.500 -0.462 0.000 0.750 406 K HN 0.284 nan 8.250 nan 0.000 0.464 407 Y N -0.343 119.884 120.300 -0.123 0.000 2.507 407 Y HA 0.183 4.749 4.550 0.027 0.000 0.254 407 Y C -0.158 175.232 175.900 -0.849 0.000 1.171 407 Y CA -0.523 57.213 58.100 -0.607 0.000 1.238 407 Y CB 0.876 39.039 38.460 -0.496 0.000 1.148 407 Y HN -0.266 nan 8.280 nan 0.000 0.525 408 V N 1.000 120.736 119.914 -0.297 0.000 2.368 408 V HA 0.030 4.166 4.120 0.027 0.000 0.266 408 V C -0.318 175.777 176.094 0.002 0.000 1.045 408 V CA -0.424 61.786 62.300 -0.149 0.000 0.899 408 V CB 0.234 31.962 31.823 -0.158 0.000 1.006 408 V HN 0.421 nan 8.190 nan 0.000 0.470 409 W N 4.903 126.266 121.300 0.105 0.000 2.771 409 W HA 0.204 4.880 4.660 0.027 0.000 0.412 409 W C 1.603 178.128 176.519 0.010 0.000 0.965 409 W CA -1.139 56.226 57.345 0.032 0.000 2.045 409 W CB -0.324 29.284 29.460 0.247 0.000 1.176 409 W HN 0.942 nan 8.180 nan 0.000 0.634 410 W N 1.284 122.732 121.300 0.247 0.000 2.331 410 W HA -0.200 4.476 4.660 0.027 0.000 0.291 410 W C 1.185 177.833 176.519 0.214 0.000 1.214 410 W CA 1.774 59.243 57.345 0.206 0.000 1.228 410 W CB -1.660 27.894 29.460 0.156 0.000 1.135 410 W HN 0.037 nan 8.180 nan 0.000 0.537 411 S N 0.708 115.731 115.700 -1.129 0.000 2.671 411 S HA 0.035 4.522 4.470 0.027 0.000 0.220 411 S C 0.615 174.976 174.600 -0.398 0.000 0.951 411 S CA 0.394 57.919 58.200 -1.124 0.000 0.932 411 S CB -1.022 61.245 63.200 -1.555 0.000 0.777 411 S HN 0.374 nan 8.310 nan 0.000 0.508 412 N N 0.262 118.870 118.700 -0.154 0.000 2.780 412 N HA -0.071 4.685 4.740 0.027 0.000 0.247 412 N C -0.159 175.059 175.510 -0.486 0.000 1.076 412 N CA 1.042 54.096 53.050 0.007 0.000 0.688 412 N CB -1.324 37.231 38.487 0.113 0.000 0.957 412 N HN 1.033 nan 8.380 nan 0.000 0.551 413 G N -1.335 106.909 108.800 -0.926 0.000 2.355 413 G HA2 0.420 4.396 3.960 0.027 0.000 0.296 413 G HA3 0.420 4.396 3.960 0.027 0.000 0.296 413 G C -3.363 171.133 174.900 -0.673 0.000 1.507 413 G CA -0.734 43.592 45.100 -1.289 0.000 0.823 413 G HN 0.071 nan 8.290 nan 0.000 0.569 414 P HA 0.222 nan 4.420 nan 0.000 0.268 414 P C 0.496 177.745 177.300 -0.084 0.000 1.205 414 P CA -0.080 63.027 63.100 0.013 0.000 0.771 414 P CB 1.278 32.975 31.700 -0.004 0.000 0.858 415 E N 1.829 121.998 120.200 -0.053 0.000 2.265 415 E HA -0.168 4.199 4.350 0.027 0.000 0.196 415 E C 1.256 177.811 176.600 -0.074 0.000 0.996 415 E CA 1.945 58.296 56.400 -0.081 0.000 0.832 415 E CB -0.772 28.834 29.700 -0.158 0.000 0.756 415 E HN 0.497 nan 8.360 nan 0.000 0.491 416 T N -2.445 112.057 114.554 -0.086 0.000 3.085 416 T HA 0.069 4.435 4.350 0.027 0.000 0.263 416 T C 0.635 175.303 174.700 -0.054 0.000 1.127 416 T CA 0.119 62.179 62.100 -0.067 0.000 1.103 416 T CB -0.024 68.802 68.868 -0.071 0.000 0.921 416 T HN 0.039 nan 8.240 nan 0.000 0.510 417 E N 1.250 121.406 120.200 -0.073 0.000 2.250 417 E HA 0.549 4.915 4.350 0.027 0.000 0.269 417 E C -0.722 175.841 176.600 -0.061 0.000 1.018 417 E CA -0.655 55.701 56.400 -0.072 0.000 0.873 417 E CB 1.440 31.078 29.700 -0.104 0.000 1.134 417 E HN 0.169 nan 8.360 nan 0.000 0.403 418 S N 2.291 117.965 115.700 -0.044 0.000 2.549 418 S HA 0.419 4.906 4.470 0.027 0.000 0.297 418 S C -2.357 172.240 174.600 -0.004 0.000 1.115 418 S CA -1.385 56.798 58.200 -0.028 0.000 1.059 418 S CB 1.299 64.474 63.200 -0.041 0.000 1.046 418 S HN 0.382 nan 8.310 nan 0.000 0.506 419 P HA 0.229 nan 4.420 nan 0.000 0.271 419 P C -0.429 177.009 177.300 0.231 0.000 1.218 419 P CA -0.099 63.089 63.100 0.147 0.000 0.780 419 P CB 0.654 32.506 31.700 0.252 0.000 0.901 420 T N -2.558 112.155 114.554 0.263 0.000 2.812 420 T HA 0.292 4.658 4.350 0.027 0.000 0.294 420 T C 1.054 175.924 174.700 0.285 0.000 1.159 420 T CA -0.411 61.860 62.100 0.285 0.000 1.008 420 T CB 0.761 69.712 68.868 0.137 0.000 1.289 420 T HN 0.148 nan 8.240 nan 0.000 0.514 421 V N -1.465 118.600 119.914 0.251 0.000 2.970 421 V HA 0.134 4.271 4.120 0.027 0.000 0.260 421 V C 1.722 177.971 176.094 0.257 0.000 1.100 421 V CA 1.319 63.742 62.300 0.205 0.000 1.122 421 V CB -1.295 30.611 31.823 0.137 0.000 0.721 421 V HN 0.841 nan 8.190 nan 0.000 0.483 422 E N 1.864 122.159 120.200 0.158 0.000 2.385 422 E HA 0.101 4.468 4.350 0.027 0.000 0.194 422 E C 0.704 177.329 176.600 0.043 0.000 1.013 422 E CA 0.630 57.077 56.400 0.079 0.000 0.866 422 E CB -0.063 29.665 29.700 0.048 0.000 0.832 422 E HN 1.003 nan 8.360 nan 0.000 0.500 423 N N -0.803 117.950 118.700 0.089 0.000 2.815 423 N HA 0.212 4.968 4.740 0.027 0.000 0.315 423 N C -0.084 175.477 175.510 0.085 0.000 1.320 423 N CA -0.733 52.344 53.050 0.045 0.000 0.846 423 N CB 0.752 39.255 38.487 0.026 0.000 1.344 423 N HN -0.345 nan 8.380 nan 0.000 0.593 424 K N -0.609 119.823 120.400 0.054 0.000 2.593 424 K HA 0.144 4.481 4.320 0.027 0.000 0.208 424 K C -0.389 176.255 176.600 0.074 0.000 1.051 424 K CA -0.153 56.188 56.287 0.090 0.000 1.111 424 K CB -0.006 32.530 32.500 0.061 0.000 0.849 424 K HN 0.680 nan 8.250 nan 0.000 0.479 425 Q N 0.646 120.466 119.800 0.034 0.000 2.327 425 Q HA 0.050 4.406 4.340 0.027 0.000 0.254 425 Q C -0.297 175.715 176.000 0.020 0.000 0.952 425 Q CA -0.175 55.609 55.803 -0.032 0.000 0.884 425 Q CB 1.040 29.721 28.738 -0.097 0.000 1.224 425 Q HN 0.281 nan 8.270 nan 0.000 0.422 426 C N 3.898 123.188 119.300 -0.016 0.000 2.298 426 C HA 0.017 4.493 4.460 0.027 0.000 0.395 426 C C 1.656 176.727 174.990 0.134 0.000 1.526 426 C CA 0.469 59.528 59.018 0.069 0.000 1.458 426 C CB -1.257 26.500 27.740 0.029 0.000 2.506 426 C HN 0.928 nan 8.230 nan 0.000 0.604 427 A N 4.665 127.574 122.820 0.147 0.000 2.019 427 A HA 0.105 4.441 4.320 0.027 0.000 0.219 427 A C 1.982 179.755 177.584 0.314 0.000 1.164 427 A CA 1.717 53.880 52.037 0.210 0.000 0.644 427 A CB -0.587 18.398 19.000 -0.025 0.000 0.805 427 A HN 1.452 nan 8.150 nan 0.000 0.449 428 G N -0.972 108.002 108.800 0.290 0.000 3.523 428 G HA2 0.163 4.139 3.960 0.027 0.000 0.270 428 G HA3 0.163 4.139 3.960 0.027 0.000 0.270 428 G C 1.030 176.216 174.900 0.478 0.000 1.134 428 G CA 0.432 45.752 45.100 0.367 0.000 0.825 428 G HN 0.498 nan 8.290 nan 0.000 0.534 429 K N 0.845 121.484 120.400 0.398 0.000 2.032 429 K HA -0.194 4.142 4.320 0.027 0.000 0.218 429 K C 1.619 178.513 176.600 0.489 0.000 1.054 429 K CA 1.975 58.537 56.287 0.459 0.000 0.941 429 K CB -0.053 32.556 32.500 0.182 0.000 0.720 429 K HN 0.185 nan 8.250 nan 0.000 0.449 430 D N -0.342 120.258 120.400 0.333 0.000 2.178 430 D HA -0.156 4.500 4.640 0.027 0.000 0.202 430 D C 1.757 178.221 176.300 0.273 0.000 0.974 430 D CA 0.827 54.985 54.000 0.262 0.000 0.841 430 D CB -0.254 40.653 40.800 0.177 0.000 0.953 430 D HN 0.229 nan 8.370 nan 0.000 0.478 431 F N 1.879 121.948 119.950 0.198 0.000 2.102 431 F HA -0.219 4.324 4.527 0.027 0.000 0.298 431 F C 2.320 178.223 175.800 0.171 0.000 1.105 431 F CA 1.353 59.464 58.000 0.185 0.000 1.239 431 F CB -0.318 38.822 39.000 0.235 0.000 0.991 431 F HN -0.119 nan 8.300 nan 0.000 0.474 432 V N -1.202 118.913 119.914 0.335 0.000 2.427 432 V HA -0.170 3.966 4.120 0.027 0.000 0.248 432 V C 2.018 178.079 176.094 -0.056 0.000 1.051 432 V CA 1.958 64.327 62.300 0.115 0.000 1.048 432 V CB -1.227 30.654 31.823 0.097 0.000 0.666 432 V HN 0.194 nan 8.190 nan 0.000 0.456 433 V N 0.226 120.153 119.914 0.022 0.000 2.343 433 V HA -0.178 3.958 4.120 0.027 0.000 0.247 433 V C 2.584 178.587 176.094 -0.151 0.000 1.051 433 V CA 2.355 64.617 62.300 -0.064 0.000 1.036 433 V CB -0.629 31.238 31.823 0.074 0.000 0.654 433 V HN 0.626 nan 8.190 nan 0.000 0.451 434 L N 1.102 122.239 121.223 -0.142 0.000 1.994 434 L HA -0.129 4.227 4.340 0.027 0.000 0.208 434 L C 2.289 178.931 176.870 -0.380 0.000 1.071 434 L CA 2.354 57.058 54.840 -0.227 0.000 0.745 434 L CB -0.676 41.270 42.059 -0.188 0.000 0.892 434 L HN 0.486 nan 8.230 nan 0.000 0.431 435 I N -3.796 116.497 120.570 -0.461 0.000 2.493 435 I HA -0.162 4.024 4.170 0.027 0.000 0.254 435 I C 1.890 177.734 176.117 -0.455 0.000 1.160 435 I CA 1.669 62.609 61.300 -0.600 0.000 1.445 435 I CB -1.137 36.608 38.000 -0.425 0.000 1.086 435 I HN 0.171 nan 8.210 nan 0.000 0.433 436 T N 0.955 115.378 114.554 -0.218 0.000 2.857 436 T HA -0.014 4.352 4.350 0.027 0.000 0.266 436 T C 2.006 176.545 174.700 -0.268 0.000 1.048 436 T CA 1.232 63.216 62.100 -0.193 0.000 1.139 436 T CB -0.217 68.598 68.868 -0.089 0.000 0.874 436 T HN 0.414 nan 8.240 nan 0.000 0.455 437 R N 0.581 120.908 120.500 -0.288 0.000 2.092 437 R HA 0.107 4.464 4.340 0.027 0.000 0.231 437 R C 2.388 178.504 176.300 -0.307 0.000 1.119 437 R CA 0.918 56.865 56.100 -0.256 0.000 0.970 437 R CB -0.492 29.663 30.300 -0.242 0.000 0.864 437 R HN 0.341 nan 8.270 nan 0.000 0.440 438 L N -0.305 120.609 121.223 -0.515 0.000 2.131 438 L HA -0.176 4.180 4.340 0.027 0.000 0.210 438 L C 2.266 178.820 176.870 -0.528 0.000 1.092 438 L CA 0.902 55.326 54.840 -0.695 0.000 0.759 438 L CB -0.397 40.841 42.059 -1.368 0.000 0.903 438 L HN 0.139 nan 8.230 nan 0.000 0.435 439 F N 0.483 120.006 119.950 -0.712 0.000 2.102 439 F HA -0.202 4.341 4.527 0.028 0.000 0.298 439 F C 2.263 177.944 175.800 -0.197 0.000 1.105 439 F CA 1.601 59.363 58.000 -0.397 0.000 1.239 439 F CB -0.436 37.972 39.000 -0.986 0.000 0.991 439 F HN -0.254 nan 8.300 nan 0.000 0.474 440 V N 0.759 120.523 119.914 -0.250 0.000 2.343 440 V HA -0.303 3.833 4.120 0.027 0.000 0.247 440 V C 2.510 178.580 176.094 -0.040 0.000 1.051 440 V CA 2.065 64.266 62.300 -0.164 0.000 1.036 440 V CB -0.659 31.166 31.823 0.004 0.000 0.654 440 V HN 0.365 nan 8.190 nan 0.000 0.451 441 I N -0.338 120.198 120.570 -0.057 0.000 2.179 441 I HA -0.191 3.995 4.170 0.027 0.000 0.242 441 I C 2.677 178.796 176.117 0.003 0.000 1.088 441 I CA 1.372 62.669 61.300 -0.006 0.000 1.357 441 I CB -0.402 37.566 38.000 -0.054 0.000 1.051 441 I HN 0.288 nan 8.210 nan 0.000 0.409 442 E N 0.429 120.645 120.200 0.026 0.000 2.110 442 E HA -0.218 4.148 4.350 0.027 0.000 0.193 442 E C 2.103 178.679 176.600 -0.041 0.000 0.988 442 E CA 1.052 57.533 56.400 0.135 0.000 0.804 442 E CB -0.375 29.568 29.700 0.405 0.000 0.745 442 E HN 0.326 nan 8.360 nan 0.000 0.458 443 L N -0.194 120.852 121.223 -0.295 0.000 2.017 443 L HA -0.129 4.227 4.340 0.027 0.000 0.208 443 L C 1.899 178.364 176.870 -0.675 0.000 1.073 443 L CA 1.586 55.959 54.840 -0.778 0.000 0.745 443 L CB -0.403 41.029 42.059 -1.045 0.000 0.894 443 L HN -0.028 nan 8.230 nan 0.000 0.432 444 F N -0.838 118.994 119.950 -0.197 0.000 2.797 444 F HA 0.123 4.666 4.527 0.027 0.000 0.302 444 F C 2.278 178.010 175.800 -0.114 0.000 1.130 444 F CA 0.287 58.216 58.000 -0.117 0.000 1.387 444 F CB -0.322 38.633 39.000 -0.073 0.000 1.107 444 F HN -0.013 nan 8.300 nan 0.000 0.577 445 R N -0.464 120.018 120.500 -0.030 0.000 2.161 445 R HA 0.031 4.387 4.340 0.027 0.000 0.213 445 R C 2.199 178.409 176.300 -0.149 0.000 1.055 445 R CA 0.589 56.663 56.100 -0.044 0.000 0.996 445 R CB -0.035 30.247 30.300 -0.028 0.000 0.901 445 R HN 0.198 nan 8.270 nan 0.000 0.456 446 R N -0.516 119.782 120.500 -0.337 0.000 2.128 446 R HA 0.065 4.422 4.340 0.027 0.000 0.211 446 R C -0.315 175.533 176.300 -0.755 0.000 1.067 446 R CA 0.668 56.393 56.100 -0.626 0.000 1.010 446 R CB 0.471 30.183 30.300 -0.979 0.000 0.922 446 R HN -0.013 nan 8.270 nan 0.000 0.457 447 Y N -0.487 119.681 120.300 -0.220 0.000 2.524 447 Y HA 0.257 4.824 4.550 0.027 0.000 0.344 447 Y C 0.370 176.268 175.900 -0.003 0.000 1.012 447 Y CA -1.298 56.706 58.100 -0.161 0.000 1.068 447 Y CB 1.649 39.931 38.460 -0.297 0.000 1.249 447 Y HN -0.144 nan 8.280 nan 0.000 0.468 448 D N -0.198 120.349 120.400 0.245 0.000 2.240 448 D HA 0.061 4.718 4.640 0.027 0.000 0.206 448 D C 0.374 176.881 176.300 0.344 0.000 0.963 448 D CA 0.964 55.122 54.000 0.264 0.000 0.863 448 D CB 0.659 41.570 40.800 0.186 0.000 0.973 448 D HN 0.329 nan 8.370 nan 0.000 0.501 449 S N -1.618 114.255 115.700 0.289 0.000 2.636 449 S HA 0.582 5.068 4.470 0.027 0.000 0.268 449 S C -2.022 172.709 174.600 0.218 0.000 1.159 449 S CA -0.898 57.467 58.200 0.275 0.000 0.815 449 S CB 0.650 64.041 63.200 0.320 0.000 1.130 449 S HN 0.061 nan 8.310 nan 0.000 0.471 450 F N -0.235 119.725 119.950 0.016 0.000 2.741 450 F HA 0.810 5.353 4.527 0.027 0.000 0.311 450 F C -1.229 174.612 175.800 0.068 0.000 1.149 450 F CA -0.796 57.170 58.000 -0.056 0.000 0.930 450 F CB 1.021 39.828 39.000 -0.322 0.000 1.312 450 F HN 0.527 nan 8.300 nan 0.000 0.450 451 E N 2.326 122.659 120.200 0.222 0.000 2.288 451 E HA 0.761 5.128 4.350 0.027 0.000 0.268 451 E C -1.115 175.599 176.600 0.189 0.000 0.885 451 E CA -1.063 55.409 56.400 0.119 0.000 0.767 451 E CB 3.342 33.104 29.700 0.104 0.000 1.220 451 E HN 0.749 nan 8.360 nan 0.000 0.427 452 I N -1.751 118.890 120.570 0.118 0.000 3.174 452 I HA 0.587 4.774 4.170 0.027 0.000 0.313 452 I C -1.177 174.969 176.117 0.048 0.000 1.155 452 I CA -1.024 60.340 61.300 0.106 0.000 0.977 452 I CB 2.399 40.475 38.000 0.127 0.000 1.248 452 I HN 0.498 nan 8.210 nan 0.000 0.453 453 E N 3.083 123.306 120.200 0.038 0.000 2.293 453 E HA 0.667 5.033 4.350 0.027 0.000 0.270 453 E C -1.889 174.717 176.600 0.009 0.000 0.879 453 E CA -0.996 55.415 56.400 0.018 0.000 0.756 453 E CB 2.788 32.504 29.700 0.026 0.000 1.208 453 E HN 0.641 nan 8.360 nan 0.000 0.428 454 L N 1.967 123.185 121.223 -0.009 0.000 2.325 454 L HA 0.701 5.057 4.340 0.027 0.000 0.278 454 L C 0.374 177.243 176.870 -0.002 0.000 1.023 454 L CA -0.849 53.980 54.840 -0.018 0.000 0.811 454 L CB 1.853 43.879 42.059 -0.056 0.000 1.249 454 L HN 0.805 nan 8.230 nan 0.000 0.431 455 G N 0.536 109.340 108.800 0.007 0.000 2.511 455 G HA2 0.386 4.363 3.960 0.027 0.000 0.318 455 G HA3 0.386 4.363 3.960 0.027 0.000 0.318 455 G C -1.183 173.728 174.900 0.018 0.000 1.210 455 G CA -0.401 44.709 45.100 0.016 0.000 0.969 455 G HN 0.612 nan 8.290 nan 0.000 0.484 456 E N 0.323 120.537 120.200 0.023 0.000 1.996 456 E HA 0.367 4.733 4.350 0.027 0.000 0.280 456 E C 0.101 176.722 176.600 0.035 0.000 1.092 456 E CA -0.341 56.076 56.400 0.029 0.000 0.862 456 E CB 0.157 29.876 29.700 0.032 0.000 1.066 456 E HN 0.435 nan 8.360 nan 0.000 0.396 457 S N 3.703 119.426 115.700 0.038 0.000 2.532 457 S HA 0.488 4.974 4.470 0.027 0.000 0.301 457 S C -1.505 173.126 174.600 0.052 0.000 1.083 457 S CA -1.193 57.033 58.200 0.043 0.000 1.025 457 S CB 1.768 64.994 63.200 0.044 0.000 1.056 457 S HN 0.426 nan 8.310 nan 0.000 0.494 458 P HA 0.111 nan 4.420 nan 0.000 0.216 458 P C 0.052 177.398 177.300 0.077 0.000 1.156 458 P CA 0.565 63.704 63.100 0.066 0.000 0.855 458 P CB -0.100 31.635 31.700 0.058 0.000 0.786 459 L N 0.324 121.587 121.223 0.066 0.000 2.598 459 L HA 0.515 4.872 4.340 0.027 0.000 0.241 459 L C 1.238 178.145 176.870 0.062 0.000 1.244 459 L CA 0.517 55.397 54.840 0.067 0.000 1.198 459 L CB -0.226 41.864 42.059 0.052 0.000 1.448 459 L HN 0.299 nan 8.230 nan 0.000 0.406 460 G N 0.349 109.194 108.800 0.074 0.000 2.384 460 G HA2 0.211 4.187 3.960 0.027 0.000 0.200 460 G HA3 0.211 4.187 3.960 0.027 0.000 0.200 460 G C -0.992 173.942 174.900 0.057 0.000 1.205 460 G CA -0.347 44.795 45.100 0.071 0.000 1.116 460 G HN 0.640 nan 8.290 nan 0.000 0.547 461 A N -0.525 122.321 122.820 0.043 0.000 2.331 461 A HA 0.979 5.315 4.320 0.027 0.000 0.320 461 A C 0.281 177.885 177.584 0.034 0.000 1.138 461 A CA 0.866 52.912 52.037 0.015 0.000 0.790 461 A CB 1.322 20.298 19.000 -0.040 0.000 1.206 461 A HN 2.463 nan 8.150 nan 0.000 0.470 462 A N 2.435 125.274 122.820 0.032 0.000 2.310 462 A HA 0.573 4.909 4.320 0.027 0.000 0.300 462 A C -0.326 177.287 177.584 0.049 0.000 1.269 462 A CA -0.226 51.843 52.037 0.053 0.000 0.909 462 A CB -0.108 18.919 19.000 0.045 0.000 1.144 462 A HN 0.994 nan 8.150 nan 0.000 0.540 463 V N 3.135 123.102 119.914 0.089 0.000 2.417 463 V HA 0.537 4.673 4.120 0.027 0.000 0.291 463 V C 0.170 176.335 176.094 0.119 0.000 1.024 463 V CA -0.250 62.095 62.300 0.075 0.000 0.861 463 V CB 1.758 33.604 31.823 0.038 0.000 0.985 463 V HN 0.882 nan 8.190 nan 0.000 0.436 464 T N 5.993 120.596 114.554 0.083 0.000 2.812 464 T HA 0.575 4.942 4.350 0.027 0.000 0.282 464 T C -0.335 174.412 174.700 0.078 0.000 0.990 464 T CA -0.403 61.750 62.100 0.088 0.000 0.960 464 T CB 1.192 70.099 68.868 0.065 0.000 0.948 464 T HN 0.350 nan 8.240 nan 0.000 0.438 465 L N 3.123 124.391 121.223 0.076 0.000 2.367 465 L HA 0.334 4.691 4.340 0.027 0.000 0.275 465 L C 1.682 178.588 176.870 0.059 0.000 1.129 465 L CA -0.234 54.638 54.840 0.054 0.000 0.839 465 L CB 0.923 42.977 42.059 -0.009 0.000 1.133 465 L HN 0.887 nan 8.230 nan 0.000 0.453 466 T N -0.898 113.713 114.554 0.094 0.000 2.975 466 T HA 0.277 4.644 4.350 0.027 0.000 0.257 466 T C -0.087 174.740 174.700 0.213 0.000 1.003 466 T CA -0.124 62.047 62.100 0.119 0.000 0.932 466 T CB 0.244 69.179 68.868 0.111 0.000 1.087 466 T HN 0.248 nan 8.240 nan 0.000 0.512 467 F N 0.345 120.292 119.950 -0.005 0.000 2.690 467 F HA 0.585 5.128 4.527 0.027 0.000 0.311 467 F C -2.380 173.383 175.800 -0.061 0.000 1.111 467 F CA -1.337 56.650 58.000 -0.022 0.000 1.003 467 F CB 1.575 40.571 39.000 -0.006 0.000 1.283 467 F HN -0.052 nan 8.300 nan 0.000 0.442 468 L N 5.386 126.265 121.223 -0.573 0.000 2.446 468 L HA 0.439 4.795 4.340 0.027 0.000 0.268 468 L C -1.022 175.648 176.870 -0.333 0.000 0.975 468 L CA -0.753 53.799 54.840 -0.481 0.000 0.848 468 L CB 2.049 43.653 42.059 -0.759 0.000 1.225 468 L HN 0.492 nan 8.230 nan 0.000 0.410 469 K N 4.273 124.695 120.400 0.037 0.000 2.284 469 K HA 0.380 4.716 4.320 0.027 0.000 0.287 469 K C -0.252 176.487 176.600 0.232 0.000 1.081 469 K CA -0.593 55.808 56.287 0.190 0.000 0.910 469 K CB 0.982 33.653 32.500 0.286 0.000 1.088 469 K HN 0.448 nan 8.250 nan 0.000 0.478 470 R N 1.197 121.811 120.500 0.190 0.000 2.643 470 R HA 0.021 4.378 4.340 0.027 0.000 0.270 470 R C 1.093 177.444 176.300 0.085 0.000 1.061 470 R CA -0.062 56.134 56.100 0.160 0.000 1.107 470 R CB 0.685 31.030 30.300 0.076 0.000 0.999 470 R HN 0.737 nan 8.270 nan 0.000 0.460 471 A N 1.845 124.672 122.820 0.012 0.000 1.968 471 A HA 0.002 4.338 4.320 0.027 0.000 0.217 471 A C 0.291 177.879 177.584 0.006 0.000 1.169 471 A CA 1.047 53.092 52.037 0.013 0.000 0.638 471 A CB 0.342 19.326 19.000 -0.026 0.000 0.812 471 A HN 0.558 nan 8.150 nan 0.000 0.446 472 S N -2.824 112.868 115.700 -0.014 0.000 2.540 472 S HA 0.564 5.050 4.470 0.027 0.000 0.275 472 S C 0.032 174.629 174.600 -0.005 0.000 1.123 472 S CA 0.123 58.319 58.200 -0.007 0.000 0.907 472 S CB 1.095 64.285 63.200 -0.017 0.000 1.081 472 S HN 1.936 nan 8.310 nan 0.000 0.476 473 I N 0.000 120.573 120.570 0.005 0.000 2.984 473 I HA 0.000 4.186 4.170 0.027 0.000 0.288 473 I CA 0.000 61.304 61.300 0.007 0.000 1.566 473 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 473 I HN 0.000 nan 8.210 nan 0.000 0.494