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 1iic_1_A DATA FIRST_RESID 34 DATA SEQUENCE AMKDHKFWRT QPVKDFDEKV VEEGPIDKPK TPEDISDKPL PLLSSFEWCS DATA SEQUENCE IDVDNKKQLE DVFVLLNENY VEDRDAGFRF NYTKEFFNWA LKSPGWKKDW DATA SEQUENCE HIGVRVKETQ KLVAFISAIP VTLGVRGKQV PSVEINFLCV HKQLRSKRLT DATA SEQUENCE PVLIKEITRR VNKCDIWHAL YTAGIVLPAP VSTCRYTHRP LNWKKLYEVD DATA SEQUENCE FTGLPDGHTE EDMIAENALP AKTKTAGLRK LKKEDIDQVF ELFKRYQSRF DATA SEQUENCE ELIQIFTKEE FEHNFIGEES LPLDKQVIFS YVVEQPDGKI TDFFSFYSLP DATA SEQUENCE FTILNNTKYK DLGIGYLYYY ATDADFQFKD RFDPKATKAL KTRLCELIYD DATA SEQUENCE ACILAKNANM DVFNALTSQD NTLFLDDLKF GPGDGFLNFY LFNYRAKPIT DATA SEQUENCE GGLNPDNSND IKRRSNVGVV ML 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 34 A HA 0.000 nan 4.320 nan 0.000 0.244 34 A C 0.000 177.576 177.584 -0.014 0.000 1.274 34 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 34 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 35 M N 1.396 121.030 119.600 0.057 0.000 2.363 35 M HA 0.162 4.643 4.480 0.003 0.000 0.243 35 M C 2.096 178.592 176.300 0.327 0.000 1.364 35 M CA 1.046 56.532 55.300 0.310 0.000 1.104 35 M CB 0.297 33.029 32.600 0.220 0.000 1.570 35 M HN 0.742 nan 8.290 nan 0.000 0.564 36 K N 0.829 121.314 120.400 0.141 0.000 2.352 36 K HA 0.038 4.360 4.320 0.003 0.000 0.194 36 K C 0.632 177.266 176.600 0.056 0.000 1.038 36 K CA 0.904 57.259 56.287 0.114 0.000 1.023 36 K CB -0.636 31.906 32.500 0.071 0.000 0.840 36 K HN 0.585 nan 8.250 nan 0.000 0.519 37 D N 0.366 120.729 120.400 -0.061 0.000 2.663 37 D HA -0.043 4.599 4.640 0.003 0.000 0.243 37 D C -0.697 175.473 176.300 -0.216 0.000 1.218 37 D CA -0.200 53.724 54.000 -0.126 0.000 0.846 37 D CB -0.468 40.241 40.800 -0.152 0.000 1.014 37 D HN 0.452 nan 8.370 nan 0.000 0.476 38 H N 1.251 120.423 119.070 0.171 0.000 2.360 38 H HA 0.132 4.689 4.556 0.003 0.000 0.233 38 H C 1.353 176.793 175.328 0.186 0.000 1.473 38 H CA -0.450 55.735 56.048 0.228 0.000 1.352 38 H CB 1.079 31.023 29.762 0.302 0.000 1.493 38 H HN 0.203 nan 8.280 nan 0.000 0.533 39 K N 1.019 121.552 120.400 0.222 0.000 2.207 39 K HA -0.236 4.085 4.320 0.003 0.000 0.208 39 K C 1.185 177.896 176.600 0.185 0.000 1.046 39 K CA 1.670 58.058 56.287 0.168 0.000 0.929 39 K CB 0.072 32.654 32.500 0.136 0.000 0.720 39 K HN 0.289 nan 8.250 nan 0.000 0.463 40 F N -1.261 118.726 119.950 0.061 0.000 2.419 40 F HA 0.127 4.656 4.527 0.003 0.000 0.283 40 F C 1.354 177.089 175.800 -0.109 0.000 1.044 40 F CA 0.274 58.221 58.000 -0.088 0.000 1.376 40 F CB -0.512 38.341 39.000 -0.245 0.000 1.131 40 F HN 0.002 nan 8.300 nan 0.000 0.585 41 W N 2.289 123.430 121.300 -0.264 0.000 2.465 41 W HA -0.052 4.609 4.660 0.003 0.000 0.268 41 W C 2.374 178.737 176.519 -0.260 0.000 1.242 41 W CA 1.162 58.264 57.345 -0.404 0.000 1.248 41 W CB -0.227 29.119 29.460 -0.190 0.000 1.118 41 W HN 0.062 nan 8.180 nan 0.000 0.587 42 R N 0.037 120.587 120.500 0.083 0.000 2.280 42 R HA -0.044 4.298 4.340 0.003 0.000 0.207 42 R C 1.591 177.875 176.300 -0.027 0.000 1.043 42 R CA 1.668 57.807 56.100 0.064 0.000 1.006 42 R CB -1.131 29.233 30.300 0.107 0.000 0.885 42 R HN 0.148 nan 8.270 nan 0.000 0.467 43 T N -2.942 111.531 114.554 -0.135 0.000 3.060 43 T HA 0.124 4.475 4.350 0.003 0.000 0.249 43 T C 0.415 175.007 174.700 -0.180 0.000 1.079 43 T CA -0.416 61.599 62.100 -0.142 0.000 1.013 43 T CB 0.245 69.029 68.868 -0.139 0.000 0.975 43 T HN 0.050 nan 8.240 nan 0.000 0.518 44 Q N 2.271 121.938 119.800 -0.223 0.000 2.215 44 Q HA 0.381 4.722 4.340 0.003 0.000 0.256 44 Q C -2.631 173.296 176.000 -0.121 0.000 0.972 44 Q CA -2.643 53.069 55.803 -0.152 0.000 0.889 44 Q CB 1.270 29.943 28.738 -0.108 0.000 1.281 44 Q HN 0.166 nan 8.270 nan 0.000 0.456 45 P HA 0.086 nan 4.420 nan 0.000 0.238 45 P C -0.625 176.490 177.300 -0.308 0.000 1.794 45 P CA 0.035 62.969 63.100 -0.276 0.000 1.088 45 P CB -0.094 31.409 31.700 -0.328 0.000 1.923 46 V N -0.362 119.461 119.914 -0.153 0.000 3.102 46 V HA 0.556 4.677 4.120 0.003 0.000 0.312 46 V C 0.165 176.194 176.094 -0.108 0.000 1.135 46 V CA -1.659 60.577 62.300 -0.106 0.000 1.022 46 V CB 2.144 33.930 31.823 -0.062 0.000 1.056 46 V HN 0.133 nan 8.190 nan 0.000 0.436 47 K N 0.953 121.292 120.400 -0.102 0.000 2.319 47 K HA 0.165 4.487 4.320 0.003 0.000 0.265 47 K C -0.471 176.018 176.600 -0.186 0.000 1.000 47 K CA -0.225 55.996 56.287 -0.111 0.000 0.943 47 K CB 0.646 33.099 32.500 -0.077 0.000 0.950 47 K HN 0.962 nan 8.250 nan 0.000 0.485 48 D N 2.136 122.448 120.400 -0.146 0.000 2.229 48 D HA 0.179 4.820 4.640 0.003 0.000 0.249 48 D C -0.524 175.694 176.300 -0.138 0.000 1.027 48 D CA -0.476 53.424 54.000 -0.166 0.000 0.923 48 D CB 0.579 41.355 40.800 -0.040 0.000 1.174 48 D HN 0.304 nan 8.370 nan 0.000 0.443 49 F N 1.449 121.413 119.950 0.023 0.000 2.602 49 F HA -0.013 4.516 4.527 0.003 0.000 0.367 49 F C 1.841 177.651 175.800 0.016 0.000 1.126 49 F CA 0.481 58.495 58.000 0.025 0.000 1.321 49 F CB 0.278 39.301 39.000 0.039 0.000 1.094 49 F HN 0.393 nan 8.300 nan 0.000 0.594 50 D N -0.200 120.327 120.400 0.211 0.000 3.070 50 D HA -0.262 4.380 4.640 0.003 0.000 0.220 50 D C 0.286 176.625 176.300 0.065 0.000 1.176 50 D CA 0.884 54.952 54.000 0.112 0.000 0.924 50 D CB -0.920 39.941 40.800 0.101 0.000 1.124 50 D HN 0.716 nan 8.370 nan 0.000 0.411 51 E N 1.147 121.377 120.200 0.049 0.000 2.417 51 E HA -0.009 4.342 4.350 0.003 0.000 0.261 51 E C -0.013 176.591 176.600 0.006 0.000 1.000 51 E CA 0.046 56.456 56.400 0.017 0.000 0.919 51 E CB 0.525 30.219 29.700 -0.010 0.000 0.955 51 E HN -0.111 nan 8.360 nan 0.000 0.455 52 K N 4.225 124.626 120.400 0.002 0.000 2.219 52 K HA 0.185 4.507 4.320 0.003 0.000 0.280 52 K C -0.714 175.877 176.600 -0.014 0.000 1.104 52 K CA -0.373 55.911 56.287 -0.004 0.000 0.925 52 K CB 0.815 33.313 32.500 -0.003 0.000 1.261 52 K HN 0.268 nan 8.250 nan 0.000 0.445 53 V N 3.197 123.100 119.914 -0.018 0.000 2.614 53 V HA 0.028 4.150 4.120 0.003 0.000 0.291 53 V C 1.492 177.570 176.094 -0.027 0.000 1.049 53 V CA -0.142 62.140 62.300 -0.030 0.000 1.038 53 V CB 1.095 32.899 31.823 -0.032 0.000 0.980 53 V HN 0.607 nan 8.190 nan 0.000 0.481 54 V N 0.766 120.660 119.914 -0.033 0.000 3.350 54 V HA 0.423 4.545 4.120 0.003 0.000 0.246 54 V C 0.395 176.469 176.094 -0.034 0.000 1.363 54 V CA 0.171 62.454 62.300 -0.028 0.000 1.162 54 V CB 0.560 32.368 31.823 -0.025 0.000 0.947 54 V HN 0.714 nan 8.190 nan 0.000 0.454 55 E N 1.711 121.881 120.200 -0.049 0.000 2.267 55 E HA 0.355 4.707 4.350 0.003 0.000 0.248 55 E C -0.386 176.155 176.600 -0.098 0.000 0.899 55 E CA -0.311 56.053 56.400 -0.060 0.000 0.764 55 E CB 0.868 30.533 29.700 -0.059 0.000 1.227 55 E HN 0.600 nan 8.360 nan 0.000 0.421 56 E N 2.109 122.253 120.200 -0.093 0.000 2.390 56 E HA 0.571 4.923 4.350 0.003 0.000 0.261 56 E C 0.284 176.697 176.600 -0.311 0.000 1.076 56 E CA 0.169 56.469 56.400 -0.166 0.000 0.905 56 E CB 1.036 30.718 29.700 -0.030 0.000 0.984 56 E HN 0.737 nan 8.360 nan 0.000 0.427 57 G N 1.565 109.893 108.800 -0.788 0.000 2.369 57 G HA2 0.004 3.966 3.960 0.003 0.000 0.307 57 G HA3 0.004 3.966 3.960 0.003 0.000 0.307 57 G C -3.055 171.361 174.900 -0.806 0.000 1.327 57 G CA -1.271 43.315 45.100 -0.857 0.000 0.963 57 G HN 0.289 nan 8.290 nan 0.000 0.590 58 P HA 0.276 nan 4.420 nan 0.000 0.266 58 P C 0.731 177.994 177.300 -0.061 0.000 1.193 58 P CA 0.014 63.160 63.100 0.078 0.000 0.770 58 P CB 0.569 32.419 31.700 0.249 0.000 0.836 59 I N -0.115 120.439 120.570 -0.028 0.000 2.685 59 I HA 0.028 4.200 4.170 0.003 0.000 0.251 59 I C 0.702 176.776 176.117 -0.072 0.000 1.102 59 I CA 0.623 61.877 61.300 -0.078 0.000 1.442 59 I CB -0.165 37.777 38.000 -0.097 0.000 1.194 59 I HN 0.280 nan 8.210 nan 0.000 0.448 60 D N 2.162 122.520 120.400 -0.070 0.000 2.357 60 D HA 0.071 4.713 4.640 0.003 0.000 0.242 60 D C 0.040 176.285 176.300 -0.093 0.000 1.153 60 D CA 0.132 54.085 54.000 -0.078 0.000 0.918 60 D CB 0.733 41.489 40.800 -0.072 0.000 1.181 60 D HN -0.048 nan 8.370 nan 0.000 0.435 61 K N 1.601 121.941 120.400 -0.100 0.000 2.270 61 K HA 0.181 4.502 4.320 0.003 0.000 0.276 61 K C -2.075 174.415 176.600 -0.183 0.000 1.023 61 K CA -1.258 54.961 56.287 -0.113 0.000 0.955 61 K CB 0.426 32.872 32.500 -0.090 0.000 0.975 61 K HN 0.222 nan 8.250 nan 0.000 0.471 62 P HA -0.056 nan 4.420 nan 0.000 0.266 62 P C -1.219 175.836 177.300 -0.409 0.000 1.186 62 P CA 0.513 63.407 63.100 -0.344 0.000 0.767 62 P CB 0.613 32.171 31.700 -0.236 0.000 0.820 63 K N 0.072 120.040 120.400 -0.720 0.000 2.439 63 K HA 0.608 4.929 4.320 0.003 0.000 0.260 63 K C -0.216 176.100 176.600 -0.472 0.000 1.032 63 K CA -0.749 55.181 56.287 -0.595 0.000 0.882 63 K CB 1.987 34.077 32.500 -0.683 0.000 1.420 63 K HN 0.529 nan 8.250 nan 0.000 0.455 64 T N -2.487 112.022 114.554 -0.075 0.000 2.908 64 T HA 0.340 4.692 4.350 0.003 0.000 0.290 64 T C -2.137 172.769 174.700 0.342 0.000 1.034 64 T CA -2.052 60.140 62.100 0.154 0.000 1.010 64 T CB 1.693 70.607 68.868 0.076 0.000 1.068 64 T HN 0.274 nan 8.240 nan 0.000 0.481 65 P HA -0.093 nan 4.420 nan 0.000 0.229 65 P C 0.893 178.279 177.300 0.144 0.000 1.150 65 P CA 0.794 64.038 63.100 0.240 0.000 0.765 65 P CB 0.292 32.076 31.700 0.141 0.000 0.783 66 E N 0.564 120.840 120.200 0.126 0.000 2.216 66 E HA -0.104 4.248 4.350 0.003 0.000 0.192 66 E C 0.585 177.230 176.600 0.075 0.000 0.988 66 E CA 0.581 57.027 56.400 0.078 0.000 0.834 66 E CB -0.078 29.656 29.700 0.058 0.000 0.772 66 E HN 0.182 nan 8.360 nan 0.000 0.479 67 D N 0.688 121.148 120.400 0.100 0.000 2.325 67 D HA 0.047 4.689 4.640 0.003 0.000 0.234 67 D C 0.055 176.417 176.300 0.105 0.000 1.122 67 D CA 0.226 54.277 54.000 0.085 0.000 0.850 67 D CB 0.413 41.254 40.800 0.070 0.000 0.921 67 D HN 0.135 nan 8.370 nan 0.000 0.513 68 I N 0.951 121.585 120.570 0.106 0.000 2.389 68 I HA 0.075 4.247 4.170 0.003 0.000 0.288 68 I C 0.694 176.833 176.117 0.035 0.000 0.999 68 I CA -0.955 60.393 61.300 0.080 0.000 1.129 68 I CB 1.499 39.544 38.000 0.075 0.000 1.288 68 I HN -0.221 nan 8.210 nan 0.000 0.444 69 S N 4.108 119.821 115.700 0.022 0.000 2.558 69 S HA -0.073 4.399 4.470 0.003 0.000 0.293 69 S C 1.021 175.616 174.600 -0.008 0.000 1.292 69 S CA 0.177 58.382 58.200 0.009 0.000 1.063 69 S CB 0.236 63.440 63.200 0.006 0.000 0.831 69 S HN 0.668 nan 8.310 nan 0.000 0.499 70 D N 2.814 123.211 120.400 -0.005 0.000 2.350 70 D HA 0.094 4.736 4.640 0.003 0.000 0.213 70 D C -0.187 176.102 176.300 -0.019 0.000 1.031 70 D CA 0.317 54.309 54.000 -0.014 0.000 0.861 70 D CB 0.226 41.021 40.800 -0.007 0.000 0.926 70 D HN 0.536 nan 8.370 nan 0.000 0.520 71 K N 2.450 122.844 120.400 -0.011 0.000 2.211 71 K HA 0.289 4.611 4.320 0.003 0.000 0.275 71 K C -2.351 174.241 176.600 -0.014 0.000 1.024 71 K CA -1.695 54.592 56.287 -0.000 0.000 0.887 71 K CB 1.638 34.150 32.500 0.020 0.000 1.084 71 K HN 0.046 nan 8.250 nan 0.000 0.463 72 P HA -0.038 nan 4.420 nan 0.000 0.264 72 P C -0.034 177.320 177.300 0.089 0.000 1.193 72 P CA 0.061 63.112 63.100 -0.081 0.000 0.763 72 P CB 0.497 32.150 31.700 -0.079 0.000 0.810 73 L N 4.996 126.259 121.223 0.066 0.000 2.558 73 L HA -0.011 4.330 4.340 0.003 0.000 0.301 73 L C -1.302 175.794 176.870 0.376 0.000 1.267 73 L CA -1.076 53.886 54.840 0.203 0.000 0.854 73 L CB -0.783 41.384 42.059 0.179 0.000 1.103 73 L HN 0.304 nan 8.230 nan 0.000 0.522 74 P HA 0.174 nan 4.420 nan 0.000 0.271 74 P C -0.903 176.457 177.300 0.100 0.000 1.216 74 P CA 0.008 63.191 63.100 0.138 0.000 0.771 74 P CB 1.214 32.957 31.700 0.071 0.000 0.864 75 L N 2.887 124.097 121.223 -0.022 0.000 2.354 75 L HA 0.344 4.685 4.340 0.003 0.000 0.264 75 L C 0.319 177.104 176.870 -0.141 0.000 1.008 75 L CA -1.641 53.100 54.840 -0.165 0.000 0.819 75 L CB 2.083 43.839 42.059 -0.505 0.000 1.339 75 L HN 0.218 nan 8.230 nan 0.000 0.420 76 L N 1.543 122.667 121.223 -0.165 0.000 2.693 76 L HA -0.171 4.171 4.340 0.003 0.000 0.292 76 L C 1.504 178.218 176.870 -0.260 0.000 1.243 76 L CA 1.037 55.716 54.840 -0.268 0.000 0.903 76 L CB 0.885 42.622 42.059 -0.536 0.000 1.160 76 L HN 0.869 nan 8.230 nan 0.000 0.496 77 S N 1.167 116.740 115.700 -0.212 0.000 2.389 77 S HA -0.291 4.181 4.470 0.003 0.000 0.231 77 S C 1.612 176.118 174.600 -0.156 0.000 1.052 77 S CA 1.631 59.739 58.200 -0.154 0.000 1.053 77 S CB -0.926 62.197 63.200 -0.129 0.000 0.886 77 S HN 0.883 nan 8.310 nan 0.000 0.456 78 S N 0.464 116.006 115.700 -0.264 0.000 2.562 78 S HA 0.310 4.781 4.470 0.003 0.000 0.221 78 S C 0.366 174.989 174.600 0.037 0.000 0.975 78 S CA -0.398 57.694 58.200 -0.180 0.000 0.918 78 S CB -0.548 62.495 63.200 -0.262 0.000 0.772 78 S HN 0.549 nan 8.310 nan 0.000 0.531 79 F N 1.981 121.845 119.950 -0.144 0.000 2.509 79 F HA 0.633 5.162 4.527 0.002 0.000 0.334 79 F C 0.423 176.087 175.800 -0.226 0.000 1.060 79 F CA -1.374 56.510 58.000 -0.193 0.000 0.997 79 F CB 1.331 40.172 39.000 -0.264 0.000 1.271 79 F HN 0.197 nan 8.300 nan 0.000 0.488 80 E N -0.062 120.103 120.200 -0.057 0.000 2.375 80 E HA 0.231 4.583 4.350 0.003 0.000 0.280 80 E C -2.208 174.292 176.600 -0.166 0.000 0.972 80 E CA -0.988 55.334 56.400 -0.131 0.000 0.782 80 E CB 1.305 30.997 29.700 -0.012 0.000 1.229 80 E HN 0.527 nan 8.360 nan 0.000 0.439 81 W N 1.406 122.722 121.300 0.026 0.000 2.129 81 W HA 0.491 5.153 4.660 0.002 0.000 0.349 81 W C 0.313 176.839 176.519 0.010 0.000 1.279 81 W CA -0.139 57.210 57.345 0.008 0.000 1.306 81 W CB 1.161 30.623 29.460 0.004 0.000 1.140 81 W HN 0.757 nan 8.180 nan 0.000 0.613 82 C N -0.536 118.955 119.300 0.318 0.000 3.170 82 C HA 0.749 5.211 4.460 0.003 0.000 0.319 82 C C -0.713 174.381 174.990 0.173 0.000 1.260 82 C CA -1.015 58.113 59.018 0.184 0.000 1.374 82 C CB 1.215 29.028 27.740 0.122 0.000 1.739 82 C HN 0.508 nan 8.230 nan 0.000 0.479 83 S N 2.985 118.764 115.700 0.132 0.000 2.520 83 S HA 0.516 4.987 4.470 0.003 0.000 0.324 83 S C -0.107 174.584 174.600 0.152 0.000 1.069 83 S CA -0.377 57.905 58.200 0.137 0.000 1.121 83 S CB 0.327 63.583 63.200 0.094 0.000 0.971 83 S HN 0.653 nan 8.310 nan 0.000 0.463 84 I N 3.284 123.978 120.570 0.207 0.000 2.587 84 I HA 0.073 4.245 4.170 0.003 0.000 0.284 84 I C 0.563 176.798 176.117 0.197 0.000 1.134 84 I CA -0.159 61.243 61.300 0.169 0.000 1.410 84 I CB -0.063 38.043 38.000 0.176 0.000 1.392 84 I HN 0.562 nan 8.210 nan 0.000 0.545 85 D N 6.288 126.769 120.400 0.135 0.000 2.380 85 D HA 0.193 4.835 4.640 0.003 0.000 0.230 85 D C 1.103 177.470 176.300 0.113 0.000 1.154 85 D CA -0.377 53.733 54.000 0.182 0.000 0.859 85 D CB 1.142 42.025 40.800 0.138 0.000 1.045 85 D HN 0.294 nan 8.370 nan 0.000 0.495 86 V N 3.412 123.386 119.914 0.099 0.000 2.546 86 V HA -0.211 3.911 4.120 0.003 0.000 0.254 86 V C 1.334 177.420 176.094 -0.013 0.000 1.076 86 V CA 1.558 63.813 62.300 -0.075 0.000 1.087 86 V CB -0.358 31.272 31.823 -0.322 0.000 0.674 86 V HN 0.620 nan 8.190 nan 0.000 0.470 87 D N -0.065 120.388 120.400 0.088 0.000 2.363 87 D HA 0.006 4.647 4.640 0.003 0.000 0.226 87 D C 0.702 177.045 176.300 0.071 0.000 1.020 87 D CA 0.375 54.435 54.000 0.100 0.000 0.892 87 D CB -0.356 40.554 40.800 0.183 0.000 0.900 87 D HN 0.525 nan 8.370 nan 0.000 0.531 88 N N 0.981 119.712 118.700 0.052 0.000 2.444 88 N HA 0.004 4.745 4.740 0.003 0.000 0.262 88 N C 1.089 176.604 175.510 0.008 0.000 0.974 88 N CA -0.497 52.571 53.050 0.030 0.000 0.933 88 N CB 1.021 39.523 38.487 0.025 0.000 1.137 88 N HN -0.394 nan 8.380 nan 0.000 0.498 89 K N 2.608 123.019 120.400 0.018 0.000 2.000 89 K HA -0.231 4.090 4.320 0.003 0.000 0.218 89 K C 1.506 178.092 176.600 -0.023 0.000 1.053 89 K CA 1.457 57.756 56.287 0.021 0.000 0.946 89 K CB -0.161 32.358 32.500 0.032 0.000 0.723 89 K HN 0.585 nan 8.250 nan 0.000 0.446 90 K N 1.368 121.748 120.400 -0.033 0.000 2.009 90 K HA -0.196 4.126 4.320 0.003 0.000 0.210 90 K C 2.081 178.606 176.600 -0.125 0.000 1.049 90 K CA 1.747 57.993 56.287 -0.067 0.000 0.929 90 K CB -0.280 32.196 32.500 -0.041 0.000 0.714 90 K HN 0.302 nan 8.250 nan 0.000 0.440 91 Q N 0.279 120.021 119.800 -0.097 0.000 2.030 91 Q HA -0.171 4.170 4.340 0.003 0.000 0.204 91 Q C 2.197 178.063 176.000 -0.223 0.000 0.986 91 Q CA 1.621 57.350 55.803 -0.124 0.000 0.843 91 Q CB -0.246 28.459 28.738 -0.056 0.000 0.904 91 Q HN 0.227 nan 8.270 nan 0.000 0.420 92 L N 1.330 122.433 121.223 -0.200 0.000 2.079 92 L HA -0.228 4.114 4.340 0.003 0.000 0.210 92 L C 2.151 178.682 176.870 -0.564 0.000 1.081 92 L CA 1.942 56.618 54.840 -0.273 0.000 0.752 92 L CB -0.513 41.497 42.059 -0.081 0.000 0.896 92 L HN 0.250 nan 8.230 nan 0.000 0.433 93 E N -0.827 119.011 120.200 -0.603 0.000 2.051 93 E HA -0.254 4.097 4.350 0.003 0.000 0.192 93 E C 1.653 177.672 176.600 -0.969 0.000 0.991 93 E CA 1.515 57.240 56.400 -1.124 0.000 0.799 93 E CB -0.088 29.343 29.700 -0.448 0.000 0.748 93 E HN 0.562 nan 8.360 nan 0.000 0.449 94 D N 0.145 120.236 120.400 -0.516 0.000 2.182 94 D HA -0.140 4.501 4.640 0.003 0.000 0.201 94 D C 2.052 178.103 176.300 -0.415 0.000 0.986 94 D CA 0.830 54.616 54.000 -0.356 0.000 0.847 94 D CB -0.067 40.599 40.800 -0.223 0.000 0.942 94 D HN 0.136 nan 8.370 nan 0.000 0.467 95 V N 1.641 121.209 119.914 -0.577 0.000 2.223 95 V HA -0.249 3.873 4.120 0.003 0.000 0.244 95 V C 2.326 178.130 176.094 -0.484 0.000 1.045 95 V CA 1.904 63.769 62.300 -0.725 0.000 1.000 95 V CB -0.857 30.303 31.823 -1.104 0.000 0.635 95 V HN 0.182 nan 8.190 nan 0.000 0.445 96 F N -0.123 119.706 119.950 -0.202 0.000 2.451 96 F HA 0.025 4.553 4.527 0.002 0.000 0.299 96 F C 1.980 177.801 175.800 0.034 0.000 1.101 96 F CA 0.546 58.575 58.000 0.048 0.000 1.436 96 F CB -1.679 37.493 39.000 0.286 0.000 1.074 96 F HN -0.034 nan 8.300 nan 0.000 0.553 97 V N 0.902 120.847 119.914 0.051 0.000 2.323 97 V HA -0.205 3.917 4.120 0.003 0.000 0.244 97 V C 2.512 178.647 176.094 0.069 0.000 1.041 97 V CA 1.556 63.929 62.300 0.122 0.000 1.025 97 V CB -0.573 31.245 31.823 -0.008 0.000 0.656 97 V HN 0.479 nan 8.190 nan 0.000 0.451 98 L N -0.115 121.096 121.223 -0.021 0.000 2.012 98 L HA -0.164 4.177 4.340 0.003 0.000 0.210 98 L C 2.209 179.108 176.870 0.047 0.000 1.073 98 L CA 2.061 56.902 54.840 0.002 0.000 0.748 98 L CB -0.575 41.464 42.059 -0.033 0.000 0.891 98 L HN 0.173 nan 8.230 nan 0.000 0.431 99 L N -0.396 120.854 121.223 0.044 0.000 2.093 99 L HA -0.175 4.167 4.340 0.003 0.000 0.208 99 L C 2.341 179.355 176.870 0.239 0.000 1.085 99 L CA 1.298 56.207 54.840 0.115 0.000 0.755 99 L CB -1.129 40.810 42.059 -0.200 0.000 0.904 99 L HN 0.411 nan 8.230 nan 0.000 0.435 100 N N 0.382 119.238 118.700 0.261 0.000 2.142 100 N HA -0.171 4.571 4.740 0.003 0.000 0.186 100 N C 1.763 177.394 175.510 0.201 0.000 1.023 100 N CA 1.191 54.416 53.050 0.293 0.000 0.852 100 N CB -0.089 38.560 38.487 0.271 0.000 0.998 100 N HN 0.416 nan 8.380 nan 0.000 0.424 101 E N 0.107 120.383 120.200 0.127 0.000 2.152 101 E HA 0.055 4.406 4.350 0.003 0.000 0.192 101 E C 0.713 177.319 176.600 0.010 0.000 0.983 101 E CA 0.579 57.009 56.400 0.051 0.000 0.818 101 E CB 0.121 29.828 29.700 0.012 0.000 0.758 101 E HN 0.382 nan 8.360 nan 0.000 0.467 102 N N -0.790 117.929 118.700 0.031 0.000 2.184 102 N HA -0.012 4.729 4.740 0.003 0.000 0.206 102 N C 0.778 176.354 175.510 0.109 0.000 1.151 102 N CA 0.054 53.101 53.050 -0.005 0.000 0.878 102 N CB 0.376 38.788 38.487 -0.124 0.000 1.014 102 N HN 0.124 nan 8.380 nan 0.000 0.512 103 Y N 1.736 122.075 120.300 0.065 0.000 2.352 103 Y HA -0.002 4.550 4.550 0.003 0.000 0.292 103 Y C 0.855 176.840 175.900 0.141 0.000 1.136 103 Y CA 0.624 58.775 58.100 0.085 0.000 1.227 103 Y CB 0.327 38.804 38.460 0.028 0.000 0.991 103 Y HN -0.259 nan 8.280 nan 0.000 0.545 104 V N 1.106 121.146 119.914 0.210 0.000 2.439 104 V HA 0.145 4.266 4.120 0.003 0.000 0.282 104 V C -0.367 175.713 176.094 -0.023 0.000 1.039 104 V CA -0.907 61.445 62.300 0.087 0.000 0.913 104 V CB 1.512 33.263 31.823 -0.120 0.000 0.983 104 V HN 0.029 nan 8.190 nan 0.000 0.460 105 E N 3.593 123.784 120.200 -0.014 0.000 1.979 105 E HA 0.466 4.817 4.350 0.003 0.000 0.285 105 E C -0.665 175.905 176.600 -0.049 0.000 1.188 105 E CA 0.101 56.486 56.400 -0.024 0.000 1.214 105 E CB -0.080 29.623 29.700 0.006 0.000 1.210 105 E HN 0.677 nan 8.360 nan 0.000 0.477 106 D N 0.012 120.361 120.400 -0.085 0.000 2.403 106 D HA -0.044 4.597 4.640 0.003 0.000 0.122 106 D C 0.182 176.401 176.300 -0.136 0.000 0.837 106 D CA -0.345 53.598 54.000 -0.094 0.000 1.285 106 D CB 0.287 41.030 40.800 -0.095 0.000 4.467 106 D HN 0.088 nan 8.370 nan 0.000 0.708 107 R N 2.041 122.485 120.500 -0.094 0.000 2.189 107 R HA 0.022 4.363 4.340 0.003 0.000 0.223 107 R C 0.645 176.884 176.300 -0.102 0.000 1.092 107 R CA 1.949 57.993 56.100 -0.093 0.000 0.989 107 R CB -0.007 30.262 30.300 -0.052 0.000 0.876 107 R HN 0.359 nan 8.270 nan 0.000 0.457 108 D N -0.200 120.145 120.400 -0.092 0.000 2.349 108 D HA 0.102 4.743 4.640 0.003 0.000 0.224 108 D C 1.394 177.631 176.300 -0.104 0.000 1.029 108 D CA 0.846 54.801 54.000 -0.076 0.000 0.879 108 D CB 0.144 40.915 40.800 -0.048 0.000 0.906 108 D HN 0.337 nan 8.370 nan 0.000 0.528 109 A N 0.585 123.284 122.820 -0.201 0.000 1.917 109 A HA 0.078 4.399 4.320 0.003 0.000 0.219 109 A C 2.200 179.677 177.584 -0.178 0.000 1.182 109 A CA 1.893 53.738 52.037 -0.321 0.000 0.633 109 A CB -0.806 17.695 19.000 -0.833 0.000 0.819 109 A HN 0.368 nan 8.150 nan 0.000 0.448 110 G N -2.733 105.970 108.800 -0.160 0.000 2.159 110 G HA2 -0.190 3.772 3.960 0.003 0.000 0.256 110 G HA3 -0.190 3.772 3.960 0.003 0.000 0.256 110 G C 0.105 175.062 174.900 0.094 0.000 0.977 110 G CA 0.685 45.782 45.100 -0.005 0.000 0.652 110 G HN 1.790 nan 8.290 nan 0.000 0.531 111 F N -1.566 118.369 119.950 -0.026 0.000 2.645 111 F HA 0.913 5.441 4.527 0.003 0.000 0.310 111 F C -0.559 175.132 175.800 -0.181 0.000 1.102 111 F CA -2.075 55.876 58.000 -0.081 0.000 0.952 111 F CB 1.100 40.096 39.000 -0.008 0.000 1.326 111 F HN 0.116 nan 8.300 nan 0.000 0.456 112 R N 1.263 121.772 120.500 0.016 0.000 2.774 112 R HA 0.478 4.819 4.340 0.003 0.000 0.272 112 R C -1.716 174.528 176.300 -0.093 0.000 1.000 112 R CA -0.961 55.110 56.100 -0.047 0.000 0.906 112 R CB 2.411 32.723 30.300 0.021 0.000 1.227 112 R HN 0.665 nan 8.270 nan 0.000 0.468 113 F N 1.035 120.958 119.950 -0.045 0.000 2.444 113 F HA 0.126 4.654 4.527 0.002 0.000 0.331 113 F C 1.227 177.053 175.800 0.043 0.000 1.167 113 F CA 0.595 58.637 58.000 0.071 0.000 1.262 113 F CB 0.500 39.558 39.000 0.097 0.000 1.196 113 F HN 0.391 nan 8.300 nan 0.000 0.583 114 N N 2.183 120.941 118.700 0.097 0.000 2.752 114 N HA 0.150 4.892 4.740 0.003 0.000 0.260 114 N C -1.499 173.891 175.510 -0.201 0.000 1.562 114 N CA -0.358 52.683 53.050 -0.015 0.000 0.788 114 N CB 0.186 38.653 38.487 -0.033 0.000 1.192 114 N HN 0.421 nan 8.380 nan 0.000 0.503 115 Y N 0.864 121.064 120.300 -0.167 0.000 2.397 115 Y HA 0.114 4.665 4.550 0.002 0.000 0.335 115 Y C 1.504 177.115 175.900 -0.483 0.000 1.213 115 Y CA 0.298 58.142 58.100 -0.426 0.000 1.391 115 Y CB 1.026 39.233 38.460 -0.423 0.000 1.293 115 Y HN 0.238 nan 8.280 nan 0.000 0.557 116 T N -1.873 112.485 114.554 -0.327 0.000 2.888 116 T HA 0.326 4.678 4.350 0.003 0.000 0.288 116 T C 0.616 175.182 174.700 -0.224 0.000 1.063 116 T CA -1.045 60.782 62.100 -0.455 0.000 1.010 116 T CB 1.712 70.441 68.868 -0.231 0.000 1.214 116 T HN 0.664 nan 8.240 nan 0.000 0.533 117 K N 0.319 120.616 120.400 -0.171 0.000 2.097 117 K HA -0.086 4.236 4.320 0.003 0.000 0.205 117 K C 1.498 178.174 176.600 0.125 0.000 1.050 117 K CA 1.376 57.767 56.287 0.173 0.000 0.938 117 K CB -0.271 32.351 32.500 0.204 0.000 0.718 117 K HN 0.531 nan 8.250 nan 0.000 0.442 118 E N 0.892 121.120 120.200 0.047 0.000 2.051 118 E HA -0.132 4.220 4.350 0.003 0.000 0.192 118 E C 1.683 178.333 176.600 0.082 0.000 0.991 118 E CA 1.214 57.641 56.400 0.044 0.000 0.799 118 E CB -0.415 29.286 29.700 0.000 0.000 0.748 118 E HN 0.346 nan 8.360 nan 0.000 0.449 119 F N 0.027 119.932 119.950 -0.075 0.000 2.095 119 F HA -0.189 4.339 4.527 0.002 0.000 0.298 119 F C 1.759 177.569 175.800 0.016 0.000 1.104 119 F CA 1.539 59.495 58.000 -0.074 0.000 1.232 119 F CB -0.261 38.578 39.000 -0.269 0.000 0.987 119 F HN 0.006 nan 8.300 nan 0.000 0.475 120 F N -0.133 119.907 119.950 0.150 0.000 2.325 120 F HA -0.126 4.403 4.527 0.002 0.000 0.299 120 F C 2.076 177.813 175.800 -0.105 0.000 1.090 120 F CA 0.729 58.708 58.000 -0.035 0.000 1.392 120 F CB -0.538 38.443 39.000 -0.031 0.000 1.053 120 F HN -0.021 nan 8.300 nan 0.000 0.521 121 N N -0.503 118.272 118.700 0.126 0.000 2.166 121 N HA -0.211 4.530 4.740 0.003 0.000 0.186 121 N C 1.411 176.952 175.510 0.051 0.000 1.019 121 N CA 1.252 54.318 53.050 0.027 0.000 0.856 121 N CB -0.358 38.158 38.487 0.049 0.000 0.993 121 N HN 0.370 nan 8.380 nan 0.000 0.426 122 W N 1.381 122.596 121.300 -0.142 0.000 2.381 122 W HA 0.056 4.717 4.660 0.002 0.000 0.321 122 W C 2.237 178.693 176.519 -0.105 0.000 1.196 122 W CA 1.903 59.141 57.345 -0.178 0.000 1.304 122 W CB -0.893 28.370 29.460 -0.329 0.000 1.166 122 W HN 0.016 nan 8.180 nan 0.000 0.473 123 A N 0.133 122.735 122.820 -0.364 0.000 1.972 123 A HA -0.084 4.238 4.320 0.003 0.000 0.219 123 A C 2.023 179.522 177.584 -0.142 0.000 1.169 123 A CA 1.754 53.499 52.037 -0.486 0.000 0.635 123 A CB -0.833 17.996 19.000 -0.286 0.000 0.810 123 A HN 0.421 nan 8.150 nan 0.000 0.446 124 L N -1.990 119.179 121.223 -0.090 0.000 2.616 124 L HA 0.140 4.482 4.340 0.003 0.000 0.229 124 L C 0.810 177.451 176.870 -0.382 0.000 1.110 124 L CA 0.373 55.134 54.840 -0.132 0.000 0.884 124 L CB 0.064 41.915 42.059 -0.347 0.000 1.115 124 L HN 0.197 nan 8.230 nan 0.000 0.481 125 K N 0.748 120.838 120.400 -0.517 0.000 2.832 125 K HA 0.155 4.477 4.320 0.003 0.000 0.211 125 K C 0.436 176.634 176.600 -0.670 0.000 1.112 125 K CA -0.227 55.467 56.287 -0.988 0.000 1.108 125 K CB 0.688 32.699 32.500 -0.815 0.000 0.899 125 K HN 0.114 nan 8.250 nan 0.000 0.464 126 S N 1.257 116.703 115.700 -0.423 0.000 2.592 126 S HA 0.273 4.744 4.470 0.003 0.000 0.271 126 S C -2.119 172.412 174.600 -0.114 0.000 1.326 126 S CA -1.377 56.526 58.200 -0.494 0.000 1.024 126 S CB 0.264 63.386 63.200 -0.131 0.000 0.921 126 S HN 0.083 nan 8.310 nan 0.000 0.527 127 P HA 0.156 nan 4.420 nan 0.000 0.262 127 P C 0.996 178.328 177.300 0.054 0.000 1.182 127 P CA 1.281 64.401 63.100 0.033 0.000 0.761 127 P CB 0.074 31.781 31.700 0.012 0.000 0.795 128 G N 2.165 110.966 108.800 0.001 0.000 2.176 128 G HA2 -0.161 3.801 3.960 0.003 0.000 0.232 128 G HA3 -0.161 3.801 3.960 0.003 0.000 0.232 128 G C 0.073 174.888 174.900 -0.142 0.000 0.986 128 G CA -0.103 44.940 45.100 -0.095 0.000 0.643 128 G HN 0.688 nan 8.290 nan 0.000 0.522 129 W N 1.689 122.892 121.300 -0.161 0.000 2.112 129 W HA 0.656 5.317 4.660 0.002 0.000 0.349 129 W C 0.005 176.362 176.519 -0.269 0.000 1.289 129 W CA 0.582 57.830 57.345 -0.161 0.000 1.256 129 W CB 0.338 29.794 29.460 -0.007 0.000 1.148 129 W HN 0.355 nan 8.180 nan 0.000 0.590 130 K N 2.158 122.382 120.400 -0.293 0.000 2.501 130 K HA 0.210 4.531 4.320 0.003 0.000 0.252 130 K C 0.391 176.860 176.600 -0.218 0.000 0.934 130 K CA -0.797 55.166 56.287 -0.539 0.000 0.797 130 K CB 2.214 34.233 32.500 -0.801 0.000 1.270 130 K HN 0.598 nan 8.250 nan 0.000 0.431 131 K N 0.452 120.805 120.400 -0.078 0.000 2.211 131 K HA -0.171 4.151 4.320 0.003 0.000 0.204 131 K C 0.433 177.072 176.600 0.064 0.000 1.047 131 K CA 1.686 58.088 56.287 0.191 0.000 0.935 131 K CB -0.072 32.523 32.500 0.159 0.000 0.728 131 K HN 0.394 nan 8.250 nan 0.000 0.452 132 D N -0.240 120.114 120.400 -0.076 0.000 2.350 132 D HA -0.105 4.536 4.640 0.003 0.000 0.216 132 D C 0.358 176.761 176.300 0.171 0.000 0.968 132 D CA 0.688 54.682 54.000 -0.011 0.000 0.894 132 D CB -0.001 40.745 40.800 -0.090 0.000 0.909 132 D HN 0.432 nan 8.370 nan 0.000 0.520 133 W N 0.068 121.219 121.300 -0.248 0.000 3.132 133 W HA 0.138 4.799 4.660 0.002 0.000 0.364 133 W C 0.143 176.478 176.519 -0.307 0.000 1.129 133 W CA -0.336 56.828 57.345 -0.302 0.000 1.815 133 W CB -0.233 29.036 29.460 -0.319 0.000 1.099 133 W HN -0.019 nan 8.180 nan 0.000 0.605 134 H N 1.006 120.186 119.070 0.183 0.000 2.643 134 H HA 0.351 4.909 4.556 0.003 0.000 0.259 134 H C 0.044 175.418 175.328 0.076 0.000 1.298 134 H CA -0.418 55.696 56.048 0.109 0.000 1.301 134 H CB -0.112 29.808 29.762 0.264 0.000 1.422 134 H HN -0.119 nan 8.280 nan 0.000 0.521 135 I N 1.062 121.613 120.570 -0.031 0.000 2.440 135 I HA 0.500 4.671 4.170 0.003 0.000 0.294 135 I C 1.054 177.228 176.117 0.097 0.000 0.995 135 I CA -0.543 60.769 61.300 0.020 0.000 1.306 135 I CB 1.853 39.802 38.000 -0.085 0.000 1.407 135 I HN 0.404 nan 8.210 nan 0.000 0.501 136 G N 3.951 112.902 108.800 0.253 0.000 2.733 136 G HA2 0.690 4.652 3.960 0.003 0.000 0.288 136 G HA3 0.690 4.652 3.960 0.003 0.000 0.288 136 G C -1.630 173.396 174.900 0.209 0.000 1.373 136 G CA -0.491 44.771 45.100 0.271 0.000 0.895 136 G HN 0.342 nan 8.290 nan 0.000 0.479 137 V N 0.645 120.585 119.914 0.044 0.000 2.483 137 V HA 0.551 4.672 4.120 0.003 0.000 0.297 137 V C -0.153 175.805 176.094 -0.228 0.000 1.027 137 V CA -0.732 61.471 62.300 -0.161 0.000 0.855 137 V CB 1.457 33.062 31.823 -0.363 0.000 0.995 137 V HN 0.717 nan 8.190 nan 0.000 0.424 138 R N 2.665 123.052 120.500 -0.189 0.000 2.664 138 R HA 0.682 5.024 4.340 0.003 0.000 0.286 138 R C -0.962 175.235 176.300 -0.173 0.000 0.967 138 R CA -0.876 55.126 56.100 -0.163 0.000 0.933 138 R CB 2.453 32.715 30.300 -0.064 0.000 1.146 138 R HN 0.496 nan 8.270 nan 0.000 0.468 139 V N 4.052 123.884 119.914 -0.137 0.000 2.479 139 V HA -0.051 4.070 4.120 0.003 0.000 0.281 139 V C 1.423 177.541 176.094 0.039 0.000 1.031 139 V CA 0.425 62.737 62.300 0.020 0.000 1.038 139 V CB 0.840 32.678 31.823 0.025 0.000 0.981 139 V HN 0.755 nan 8.190 nan 0.000 0.478 140 K N 3.726 124.175 120.400 0.082 0.000 2.015 140 K HA -0.281 4.041 4.320 0.003 0.000 0.216 140 K C 2.338 178.950 176.600 0.020 0.000 1.052 140 K CA 2.250 58.560 56.287 0.038 0.000 0.937 140 K CB -0.126 32.394 32.500 0.033 0.000 0.719 140 K HN 0.895 nan 8.250 nan 0.000 0.446 141 E N 0.516 120.729 120.200 0.022 0.000 2.023 141 E HA -0.195 4.157 4.350 0.003 0.000 0.196 141 E C 1.875 178.477 176.600 0.003 0.000 1.003 141 E CA 2.148 58.553 56.400 0.009 0.000 0.809 141 E CB -1.387 28.317 29.700 0.007 0.000 0.755 141 E HN 0.636 nan 8.360 nan 0.000 0.449 142 T N -3.905 110.650 114.554 0.001 0.000 3.081 142 T HA 0.062 4.413 4.350 0.003 0.000 0.255 142 T C 1.011 175.700 174.700 -0.017 0.000 1.113 142 T CA 0.912 63.007 62.100 -0.010 0.000 1.082 142 T CB 0.279 69.138 68.868 -0.016 0.000 0.939 142 T HN 0.302 nan 8.240 nan 0.000 0.506 143 Q N 0.039 119.829 119.800 -0.017 0.000 2.452 143 Q HA -0.167 4.174 4.340 0.003 0.000 0.248 143 Q C 0.012 175.986 176.000 -0.042 0.000 0.874 143 Q CA 0.998 56.786 55.803 -0.025 0.000 1.208 143 Q CB -1.838 26.890 28.738 -0.017 0.000 1.569 143 Q HN 0.822 nan 8.270 nan 0.000 0.579 144 K N 0.887 121.255 120.400 -0.054 0.000 2.368 144 K HA 0.298 4.620 4.320 0.003 0.000 0.282 144 K C 0.104 176.648 176.600 -0.093 0.000 1.035 144 K CA -0.272 55.974 56.287 -0.068 0.000 0.973 144 K CB 0.370 32.824 32.500 -0.076 0.000 0.957 144 K HN 0.189 nan 8.250 nan 0.000 0.474 145 L N 5.228 126.408 121.223 -0.073 0.000 2.455 145 L HA 0.011 4.353 4.340 0.003 0.000 0.272 145 L C 0.574 177.411 176.870 -0.055 0.000 1.174 145 L CA 0.022 54.821 54.840 -0.068 0.000 0.869 145 L CB 1.187 43.206 42.059 -0.065 0.000 1.130 145 L HN 0.677 nan 8.230 nan 0.000 0.474 146 V N 3.745 123.600 119.914 -0.099 0.000 3.392 146 V HA 0.467 4.589 4.120 0.003 0.000 0.285 146 V C 0.190 176.267 176.094 -0.028 0.000 1.582 146 V CA 0.669 62.921 62.300 -0.081 0.000 1.034 146 V CB 1.061 32.704 31.823 -0.300 0.000 0.846 146 V HN 0.804 nan 8.190 nan 0.000 0.431 147 A N -0.007 122.804 122.820 -0.015 0.000 2.609 147 A HA 0.856 5.178 4.320 0.003 0.000 0.291 147 A C -1.811 175.891 177.584 0.197 0.000 1.096 147 A CA -0.466 51.606 52.037 0.058 0.000 0.684 147 A CB 2.171 21.158 19.000 -0.021 0.000 1.282 147 A HN 0.562 nan 8.150 nan 0.000 0.412 148 F N -0.151 119.816 119.950 0.028 0.000 2.708 148 F HA 0.748 5.277 4.527 0.003 0.000 0.309 148 F C -1.756 174.085 175.800 0.069 0.000 1.120 148 F CA -0.528 57.495 58.000 0.038 0.000 0.978 148 F CB 1.210 40.205 39.000 -0.008 0.000 1.283 148 F HN 0.817 nan 8.300 nan 0.000 0.439 149 I N 3.686 123.709 120.570 -0.911 0.000 2.785 149 I HA 0.616 4.787 4.170 0.003 0.000 0.293 149 I C -1.779 173.874 176.117 -0.774 0.000 1.446 149 I CA -0.109 60.823 61.300 -0.613 0.000 1.028 149 I CB 2.142 39.978 38.000 -0.274 0.000 1.349 149 I HN 0.804 nan 8.210 nan 0.000 0.438 150 S N 5.182 120.635 115.700 -0.411 0.000 2.595 150 S HA 0.986 5.457 4.470 0.003 0.000 0.281 150 S C -0.971 173.593 174.600 -0.061 0.000 1.117 150 S CA -0.520 57.597 58.200 -0.138 0.000 0.873 150 S CB 2.111 65.437 63.200 0.210 0.000 1.108 150 S HN 0.997 nan 8.310 nan 0.000 0.477 151 A N 1.418 124.226 122.820 -0.021 0.000 2.435 151 A HA 0.879 5.201 4.320 0.003 0.000 0.304 151 A C -0.633 177.052 177.584 0.167 0.000 1.064 151 A CA -1.068 50.929 52.037 -0.067 0.000 0.727 151 A CB 0.882 19.639 19.000 -0.406 0.000 1.284 151 A HN 1.396 nan 8.150 nan 0.000 0.415 152 I N -0.208 120.459 120.570 0.161 0.000 2.582 152 I HA 0.639 4.810 4.170 0.003 0.000 0.292 152 I C -2.837 173.414 176.117 0.223 0.000 1.066 152 I CA -2.636 58.815 61.300 0.251 0.000 1.053 152 I CB 2.730 40.831 38.000 0.168 0.000 1.241 152 I HN 0.352 nan 8.210 nan 0.000 0.421 153 P HA 0.294 nan 4.420 nan 0.000 0.275 153 P C -0.699 176.664 177.300 0.106 0.000 1.227 153 P CA -0.060 63.185 63.100 0.243 0.000 0.781 153 P CB 1.892 33.753 31.700 0.268 0.000 0.906 154 V N -0.672 119.284 119.914 0.070 0.000 3.242 154 V HA 0.629 4.751 4.120 0.003 0.000 0.298 154 V C -0.881 175.228 176.094 0.025 0.000 1.352 154 V CA -0.736 61.571 62.300 0.011 0.000 1.052 154 V CB 1.685 33.486 31.823 -0.036 0.000 1.101 154 V HN 0.419 nan 8.190 nan 0.000 0.446 155 T N 3.491 118.048 114.554 0.005 0.000 2.758 155 T HA 0.686 5.037 4.350 0.003 0.000 0.285 155 T C -0.373 174.329 174.700 0.004 0.000 0.981 155 T CA -0.219 61.895 62.100 0.024 0.000 0.965 155 T CB 0.815 69.711 68.868 0.046 0.000 0.927 155 T HN 0.649 nan 8.240 nan 0.000 0.448 156 L N 2.529 123.748 121.223 -0.007 0.000 2.325 156 L HA 0.678 5.020 4.340 0.003 0.000 0.279 156 L C 0.884 177.731 176.870 -0.039 0.000 1.054 156 L CA -0.838 53.989 54.840 -0.023 0.000 0.804 156 L CB 1.306 43.333 42.059 -0.054 0.000 1.200 156 L HN 0.718 nan 8.230 nan 0.000 0.436 157 G N 2.364 111.157 108.800 -0.013 0.000 2.384 157 G HA2 0.533 4.495 3.960 0.003 0.000 0.316 157 G HA3 0.533 4.495 3.960 0.003 0.000 0.316 157 G C -0.883 173.997 174.900 -0.032 0.000 1.160 157 G CA -0.230 44.861 45.100 -0.015 0.000 0.936 157 G HN 0.302 nan 8.290 nan 0.000 0.455 158 V N 3.872 123.745 119.914 -0.068 0.000 2.326 158 V HA 0.385 4.506 4.120 0.003 0.000 0.281 158 V C 0.604 176.701 176.094 0.005 0.000 1.015 158 V CA -0.985 61.281 62.300 -0.056 0.000 0.823 158 V CB 0.763 32.486 31.823 -0.168 0.000 1.009 158 V HN 0.975 nan 8.190 nan 0.000 0.436 159 R N 3.712 124.223 120.500 0.018 0.000 3.251 159 R HA -0.251 4.091 4.340 0.003 0.000 0.249 159 R C 1.328 177.638 176.300 0.017 0.000 0.949 159 R CA 0.666 56.780 56.100 0.024 0.000 0.645 159 R CB -1.674 28.649 30.300 0.038 0.000 1.065 159 R HN 1.534 nan 8.270 nan 0.000 0.452 160 G N -0.665 108.138 108.800 0.005 0.000 2.304 160 G HA2 -0.368 3.594 3.960 0.003 0.000 0.252 160 G HA3 -0.368 3.594 3.960 0.003 0.000 0.252 160 G C 0.211 175.115 174.900 0.007 0.000 1.014 160 G CA 0.671 45.771 45.100 0.001 0.000 0.619 160 G HN 0.313 nan 8.290 nan 0.000 0.525 161 K N 0.962 121.370 120.400 0.013 0.000 2.368 161 K HA 0.303 4.625 4.320 0.003 0.000 0.282 161 K C 0.313 176.904 176.600 -0.015 0.000 1.035 161 K CA -0.170 56.127 56.287 0.017 0.000 0.973 161 K CB 1.282 33.815 32.500 0.055 0.000 0.957 161 K HN 0.426 nan 8.250 nan 0.000 0.474 162 Q N 2.190 121.991 119.800 0.001 0.000 2.314 162 Q HA 0.207 4.548 4.340 0.003 0.000 0.257 162 Q C -1.206 174.786 176.000 -0.014 0.000 0.975 162 Q CA -0.301 55.503 55.803 0.001 0.000 0.933 162 Q CB 0.867 29.621 28.738 0.027 0.000 1.195 162 Q HN 0.248 nan 8.270 nan 0.000 0.426 163 V N 7.903 127.785 119.914 -0.054 0.000 2.357 163 V HA 0.397 4.518 4.120 0.003 0.000 0.281 163 V C -2.235 173.871 176.094 0.019 0.000 1.015 163 V CA -1.817 60.439 62.300 -0.074 0.000 0.827 163 V CB 1.309 32.941 31.823 -0.318 0.000 1.018 163 V HN 0.825 nan 8.190 nan 0.000 0.432 164 P HA 0.214 nan 4.420 nan 0.000 0.262 164 P C -0.224 177.174 177.300 0.162 0.000 1.199 164 P CA 0.642 63.817 63.100 0.125 0.000 0.763 164 P CB 1.175 32.965 31.700 0.150 0.000 0.790 165 S N 1.683 117.451 115.700 0.113 0.000 3.144 165 S HA 0.686 5.157 4.470 0.003 0.000 0.325 165 S C -0.457 174.180 174.600 0.062 0.000 1.161 165 S CA -0.608 57.662 58.200 0.116 0.000 0.920 165 S CB 1.320 64.588 63.200 0.114 0.000 1.340 165 S HN 0.305 nan 8.310 nan 0.000 0.681 166 V N 0.738 120.671 119.914 0.032 0.000 3.087 166 V HA 0.457 4.579 4.120 0.003 0.000 0.306 166 V C -1.618 174.484 176.094 0.012 0.000 1.187 166 V CA -0.603 61.686 62.300 -0.018 0.000 0.999 166 V CB 2.278 33.975 31.823 -0.209 0.000 1.049 166 V HN 0.821 nan 8.190 nan 0.000 0.431 167 E N 3.241 123.450 120.200 0.014 0.000 2.176 167 E HA 0.519 4.870 4.350 0.003 0.000 0.267 167 E C -1.252 175.342 176.600 -0.009 0.000 0.893 167 E CA -0.658 55.763 56.400 0.036 0.000 0.761 167 E CB 1.936 31.663 29.700 0.044 0.000 1.133 167 E HN 0.328 nan 8.360 nan 0.000 0.409 168 I N 3.002 123.571 120.570 -0.001 0.000 2.385 168 I HA 0.384 4.556 4.170 0.003 0.000 0.294 168 I C 0.164 176.248 176.117 -0.055 0.000 0.988 168 I CA -0.310 60.955 61.300 -0.058 0.000 1.265 168 I CB 0.975 38.919 38.000 -0.094 0.000 1.388 168 I HN 0.541 nan 8.210 nan 0.000 0.480 169 N N 4.240 122.867 118.700 -0.122 0.000 2.927 169 N HA 0.383 5.125 4.740 0.003 0.000 0.248 169 N C -0.433 174.998 175.510 -0.131 0.000 1.443 169 N CA -0.387 52.502 53.050 -0.269 0.000 0.870 169 N CB 1.916 40.000 38.487 -0.671 0.000 1.444 169 N HN 0.527 nan 8.380 nan 0.000 0.519 170 F N -1.041 119.071 119.950 0.270 0.000 3.018 170 F HA -0.265 4.264 4.527 0.004 0.000 0.287 170 F C 0.480 176.466 175.800 0.310 0.000 0.813 170 F CA -0.242 57.957 58.000 0.332 0.000 1.209 170 F CB -1.120 38.110 39.000 0.383 0.000 1.321 170 F HN 0.300 nan 8.300 nan 0.000 0.477 171 L N 1.697 123.108 121.223 0.313 0.000 2.455 171 L HA 0.470 4.812 4.340 0.003 0.000 0.272 171 L C 0.008 177.031 176.870 0.255 0.000 1.174 171 L CA -0.129 54.821 54.840 0.183 0.000 0.869 171 L CB 1.152 43.265 42.059 0.089 0.000 1.130 171 L HN 0.352 nan 8.230 nan 0.000 0.474 172 C N 5.397 124.836 119.300 0.232 0.000 2.871 172 C HA 0.677 5.139 4.460 0.003 0.000 0.378 172 C C -1.045 174.031 174.990 0.142 0.000 1.052 172 C CA -0.601 58.540 59.018 0.205 0.000 1.250 172 C CB 0.807 28.759 27.740 0.353 0.000 1.689 172 C HN 0.734 nan 8.230 nan 0.000 0.506 173 V N 5.368 125.331 119.914 0.082 0.000 2.555 173 V HA 0.408 4.529 4.120 0.003 0.000 0.302 173 V C 0.168 176.310 176.094 0.081 0.000 1.038 173 V CA -0.409 61.935 62.300 0.072 0.000 0.887 173 V CB 1.626 33.477 31.823 0.048 0.000 0.991 173 V HN 0.977 nan 8.190 nan 0.000 0.434 174 H N 2.881 121.956 119.070 0.009 0.000 2.972 174 H HA 0.022 4.579 4.556 0.002 0.000 0.343 174 H C 1.172 176.511 175.328 0.017 0.000 1.054 174 H CA 0.433 56.488 56.048 0.012 0.000 1.412 174 H CB 0.789 30.543 29.762 -0.013 0.000 1.385 174 H HN 0.564 nan 8.280 nan 0.000 0.600 175 K N 1.687 122.070 120.400 -0.028 0.000 2.173 175 K HA -0.177 4.144 4.320 0.003 0.000 0.207 175 K C 1.603 178.314 176.600 0.183 0.000 1.046 175 K CA 1.498 57.823 56.287 0.064 0.000 0.929 175 K CB 0.140 32.632 32.500 -0.013 0.000 0.720 175 K HN 0.642 nan 8.250 nan 0.000 0.453 176 Q N -0.649 119.381 119.800 0.382 0.000 2.482 176 Q HA 0.029 4.371 4.340 0.003 0.000 0.209 176 Q C 0.265 176.336 176.000 0.118 0.000 0.961 176 Q CA 0.623 56.537 55.803 0.186 0.000 0.945 176 Q CB 0.396 29.188 28.738 0.089 0.000 1.012 176 Q HN 0.165 nan 8.270 nan 0.000 0.515 177 L N 0.318 121.624 121.223 0.139 0.000 3.168 177 L HA 0.179 4.521 4.340 0.003 0.000 0.277 177 L C 0.090 177.012 176.870 0.086 0.000 1.245 177 L CA 0.038 54.944 54.840 0.110 0.000 1.035 177 L CB 0.420 42.545 42.059 0.110 0.000 1.399 177 L HN -0.163 nan 8.230 nan 0.000 0.580 178 R N -0.295 120.251 120.500 0.077 0.000 2.615 178 R HA 0.328 4.669 4.340 0.003 0.000 0.270 178 R C 0.950 177.279 176.300 0.048 0.000 1.081 178 R CA -0.001 56.133 56.100 0.057 0.000 1.154 178 R CB 0.404 30.735 30.300 0.050 0.000 1.063 178 R HN 0.148 nan 8.270 nan 0.000 0.519 179 S N 0.518 116.243 115.700 0.043 0.000 3.533 179 S HA -0.172 4.300 4.470 0.003 0.000 0.347 179 S C 0.491 175.111 174.600 0.032 0.000 1.101 179 S CA 1.456 59.680 58.200 0.039 0.000 1.009 179 S CB -0.865 62.358 63.200 0.038 0.000 0.916 179 S HN 0.606 nan 8.310 nan 0.000 0.496 180 K N -0.020 120.398 120.400 0.031 0.000 2.374 180 K HA 0.247 4.569 4.320 0.003 0.000 0.202 180 K C 0.577 177.183 176.600 0.010 0.000 1.040 180 K CA -0.442 55.859 56.287 0.023 0.000 1.085 180 K CB 0.356 32.879 32.500 0.038 0.000 0.873 180 K HN 0.339 nan 8.250 nan 0.000 0.539 181 R N 0.595 121.097 120.500 0.003 0.000 3.423 181 R HA -0.164 4.177 4.340 0.003 0.000 0.271 181 R C 0.751 177.016 176.300 -0.059 0.000 1.093 181 R CA 0.197 56.279 56.100 -0.029 0.000 0.730 181 R CB -2.096 28.192 30.300 -0.021 0.000 1.190 181 R HN 0.165 nan 8.270 nan 0.000 0.437 182 L N -0.113 121.089 121.223 -0.034 0.000 2.270 182 L HA 0.023 4.364 4.340 0.003 0.000 0.210 182 L C 1.997 178.817 176.870 -0.083 0.000 1.104 182 L CA 2.120 56.941 54.840 -0.031 0.000 0.804 182 L CB -0.137 41.933 42.059 0.017 0.000 0.937 182 L HN 0.200 nan 8.230 nan 0.000 0.450 183 T N 1.032 115.520 114.554 -0.109 0.000 2.665 183 T HA -0.120 4.232 4.350 0.003 0.000 0.268 183 T C -0.476 174.005 174.700 -0.365 0.000 1.035 183 T CA 2.165 64.166 62.100 -0.165 0.000 1.151 183 T CB -1.023 67.776 68.868 -0.115 0.000 0.862 183 T HN 0.288 nan 8.240 nan 0.000 0.438 184 P HA -0.022 nan 4.420 nan 0.000 0.218 184 P C 1.526 178.427 177.300 -0.665 0.000 1.148 184 P CA 0.609 62.976 63.100 -1.222 0.000 0.822 184 P CB -0.158 30.786 31.700 -1.260 0.000 0.784 185 V N -0.859 118.880 119.914 -0.292 0.000 2.379 185 V HA -0.195 3.926 4.120 0.003 0.000 0.245 185 V C 2.378 178.507 176.094 0.058 0.000 1.044 185 V CA 1.480 63.753 62.300 -0.044 0.000 1.036 185 V CB -1.212 30.653 31.823 0.069 0.000 0.664 185 V HN 0.072 nan 8.190 nan 0.000 0.453 186 L N -0.466 120.773 121.223 0.026 0.000 2.017 186 L HA -0.192 4.150 4.340 0.003 0.000 0.208 186 L C 2.422 179.193 176.870 -0.164 0.000 1.073 186 L CA 1.801 56.665 54.840 0.039 0.000 0.745 186 L CB -0.569 41.488 42.059 -0.003 0.000 0.894 186 L HN 0.243 nan 8.230 nan 0.000 0.432 187 I N -0.233 120.184 120.570 -0.255 0.000 2.163 187 I HA -0.318 3.853 4.170 0.003 0.000 0.243 187 I C 2.560 178.509 176.117 -0.279 0.000 1.085 187 I CA 1.520 62.636 61.300 -0.307 0.000 1.347 187 I CB -0.318 37.461 38.000 -0.368 0.000 1.044 187 I HN 0.232 nan 8.210 nan 0.000 0.408 188 K N 0.191 120.465 120.400 -0.210 0.000 2.148 188 K HA -0.214 4.107 4.320 0.003 0.000 0.204 188 K C 2.047 178.530 176.600 -0.196 0.000 1.050 188 K CA 1.237 57.447 56.287 -0.128 0.000 0.942 188 K CB -0.072 32.411 32.500 -0.028 0.000 0.724 188 K HN 0.132 nan 8.250 nan 0.000 0.446 189 E N 1.429 121.473 120.200 -0.260 0.000 2.107 189 E HA -0.147 4.204 4.350 0.003 0.000 0.191 189 E C 1.684 178.001 176.600 -0.471 0.000 0.982 189 E CA 0.733 56.863 56.400 -0.450 0.000 0.809 189 E CB -0.083 29.069 29.700 -0.914 0.000 0.756 189 E HN 0.160 nan 8.360 nan 0.000 0.459 190 I N 0.071 120.379 120.570 -0.438 0.000 2.353 190 I HA -0.141 4.031 4.170 0.003 0.000 0.248 190 I C 1.872 177.686 176.117 -0.504 0.000 1.119 190 I CA 1.395 62.409 61.300 -0.477 0.000 1.417 190 I CB -0.512 37.220 38.000 -0.446 0.000 1.078 190 I HN 0.052 nan 8.210 nan 0.000 0.421 191 T N 0.902 115.191 114.554 -0.442 0.000 2.833 191 T HA -0.205 4.146 4.350 0.003 0.000 0.269 191 T C 2.040 176.541 174.700 -0.332 0.000 1.054 191 T CA 1.611 63.459 62.100 -0.421 0.000 1.135 191 T CB -0.301 68.362 68.868 -0.342 0.000 0.869 191 T HN 0.380 nan 8.240 nan 0.000 0.466 192 R N 0.941 121.272 120.500 -0.281 0.000 2.066 192 R HA 0.005 4.347 4.340 0.003 0.000 0.232 192 R C 2.517 178.671 176.300 -0.244 0.000 1.131 192 R CA 1.107 57.075 56.100 -0.218 0.000 0.955 192 R CB -0.054 30.135 30.300 -0.185 0.000 0.851 192 R HN 0.300 nan 8.270 nan 0.000 0.432 193 R N -0.053 120.276 120.500 -0.285 0.000 2.120 193 R HA -0.067 4.275 4.340 0.003 0.000 0.234 193 R C 2.228 178.431 176.300 -0.162 0.000 1.123 193 R CA 1.384 57.376 56.100 -0.181 0.000 0.975 193 R CB -0.181 30.020 30.300 -0.165 0.000 0.866 193 R HN 0.144 nan 8.270 nan 0.000 0.446 194 V N 1.416 121.030 119.914 -0.499 0.000 2.488 194 V HA -0.167 3.955 4.120 0.003 0.000 0.246 194 V C 1.681 177.492 176.094 -0.471 0.000 1.046 194 V CA 1.580 63.513 62.300 -0.612 0.000 1.053 194 V CB -0.544 30.740 31.823 -0.898 0.000 0.679 194 V HN 0.392 nan 8.190 nan 0.000 0.458 195 N N 0.301 118.671 118.700 -0.549 0.000 2.188 195 N HA -0.216 4.526 4.740 0.003 0.000 0.184 195 N C 1.816 176.979 175.510 -0.578 0.000 1.018 195 N CA 0.977 53.504 53.050 -0.872 0.000 0.858 195 N CB -0.118 38.000 38.487 -0.615 0.000 0.989 195 N HN 0.209 nan 8.380 nan 0.000 0.426 196 K N 1.058 121.301 120.400 -0.261 0.000 2.360 196 K HA 0.014 4.335 4.320 0.003 0.000 0.201 196 K C 0.677 177.234 176.600 -0.072 0.000 1.046 196 K CA 0.769 56.991 56.287 -0.107 0.000 0.945 196 K CB -0.168 32.298 32.500 -0.057 0.000 0.750 196 K HN 0.213 nan 8.250 nan 0.000 0.464 197 C N 0.815 120.062 119.300 -0.088 0.000 2.688 197 C HA 0.211 4.673 4.460 0.003 0.000 0.297 197 C C 0.024 174.973 174.990 -0.069 0.000 1.308 197 C CA -0.349 58.664 59.018 -0.008 0.000 1.726 197 C CB -1.269 26.579 27.740 0.180 0.000 1.982 197 C HN 0.604 nan 8.230 nan 0.000 0.604 198 D N 0.656 120.936 120.400 -0.200 0.000 2.870 198 D HA -0.149 4.493 4.640 0.003 0.000 0.228 198 D C -0.366 175.732 176.300 -0.336 0.000 1.147 198 D CA 0.696 54.616 54.000 -0.135 0.000 0.757 198 D CB -0.794 40.100 40.800 0.156 0.000 1.091 198 D HN 0.316 nan 8.370 nan 0.000 0.429 199 I N -0.152 120.013 120.570 -0.676 0.000 2.378 199 I HA 0.232 4.403 4.170 0.003 0.000 0.291 199 I C 0.673 176.314 176.117 -0.793 0.000 0.992 199 I CA -0.494 60.545 61.300 -0.435 0.000 1.154 199 I CB 1.058 38.948 38.000 -0.185 0.000 1.315 199 I HN 0.070 nan 8.210 nan 0.000 0.448 200 W N 4.000 125.273 121.300 -0.045 0.000 2.862 200 W HA 0.256 4.918 4.660 0.003 0.000 0.376 200 W C 0.286 176.565 176.519 -0.400 0.000 1.028 200 W CA -0.141 57.069 57.345 -0.225 0.000 1.757 200 W CB 0.046 29.315 29.460 -0.318 0.000 1.128 200 W HN 0.488 nan 8.180 nan 0.000 0.566 201 H N -0.389 118.852 119.070 0.285 0.000 2.949 201 H HA 0.856 5.414 4.556 0.003 0.000 0.356 201 H C -0.472 174.985 175.328 0.215 0.000 1.212 201 H CA -1.022 55.216 56.048 0.317 0.000 1.136 201 H CB 1.875 31.788 29.762 0.251 0.000 1.869 201 H HN -0.171 nan 8.280 nan 0.000 0.556 202 A N 0.910 123.987 122.820 0.428 0.000 2.608 202 A HA 0.538 4.860 4.320 0.003 0.000 0.292 202 A C -2.123 175.684 177.584 0.371 0.000 1.066 202 A CA -0.566 51.644 52.037 0.288 0.000 0.676 202 A CB 1.407 20.493 19.000 0.142 0.000 1.277 202 A HN 0.490 nan 8.150 nan 0.000 0.413 203 L N 1.694 123.087 121.223 0.284 0.000 2.341 203 L HA 0.927 5.268 4.340 0.003 0.000 0.278 203 L C -1.226 175.847 176.870 0.339 0.000 1.005 203 L CA -0.445 54.555 54.840 0.268 0.000 0.818 203 L CB 1.322 43.484 42.059 0.171 0.000 1.259 203 L HN 0.982 nan 8.230 nan 0.000 0.418 204 Y N 0.822 121.215 120.300 0.155 0.000 2.571 204 Y HA 0.869 5.420 4.550 0.003 0.000 0.341 204 Y C -0.738 175.246 175.900 0.140 0.000 1.076 204 Y CA -0.785 57.386 58.100 0.119 0.000 1.029 204 Y CB 0.998 39.530 38.460 0.119 0.000 1.308 204 Y HN 0.708 nan 8.280 nan 0.000 0.461 205 T N -0.263 114.359 114.554 0.114 0.000 2.924 205 T HA 0.998 5.349 4.350 0.003 0.000 0.291 205 T C -0.689 174.106 174.700 0.158 0.000 1.045 205 T CA -0.391 61.668 62.100 -0.068 0.000 1.015 205 T CB 1.796 70.430 68.868 -0.390 0.000 1.103 205 T HN 1.738 nan 8.240 nan 0.000 0.496 206 A N 0.172 123.104 122.820 0.188 0.000 2.594 206 A HA 0.771 5.093 4.320 0.003 0.000 0.296 206 A C 0.823 178.557 177.584 0.251 0.000 1.061 206 A CA -0.400 51.793 52.037 0.260 0.000 0.689 206 A CB 0.842 20.025 19.000 0.305 0.000 1.280 206 A HN 1.223 nan 8.150 nan 0.000 0.406 207 G N 0.793 109.747 108.800 0.255 0.000 2.448 207 G HA2 0.238 4.200 3.960 0.003 0.000 0.218 207 G HA3 0.238 4.200 3.960 0.003 0.000 0.218 207 G C 0.813 175.868 174.900 0.258 0.000 1.135 207 G CA 1.136 46.405 45.100 0.281 0.000 0.784 207 G HN 1.229 nan 8.290 nan 0.000 0.543 208 I N -0.952 119.760 120.570 0.236 0.000 2.662 208 I HA 0.501 4.673 4.170 0.003 0.000 0.291 208 I C -0.337 175.931 176.117 0.252 0.000 1.046 208 I CA -1.016 60.414 61.300 0.218 0.000 1.361 208 I CB 1.569 39.684 38.000 0.192 0.000 1.429 208 I HN -0.281 nan 8.210 nan 0.000 0.558 209 V N 6.526 126.582 119.914 0.237 0.000 2.408 209 V HA 0.337 4.459 4.120 0.003 0.000 0.267 209 V C 0.408 176.668 176.094 0.276 0.000 1.047 209 V CA -0.090 62.386 62.300 0.292 0.000 0.937 209 V CB 0.373 32.328 31.823 0.220 0.000 0.999 209 V HN 0.530 nan 8.190 nan 0.000 0.472 210 L N 5.860 127.198 121.223 0.191 0.000 2.279 210 L HA 0.561 4.902 4.340 0.003 0.000 0.262 210 L C -2.432 174.271 176.870 -0.278 0.000 1.019 210 L CA -2.490 52.196 54.840 -0.258 0.000 0.823 210 L CB 2.080 43.598 42.059 -0.901 0.000 1.358 210 L HN 0.313 nan 8.230 nan 0.000 0.432 211 P HA -0.116 nan 4.420 nan 0.000 0.252 211 P C -0.424 176.397 177.300 -0.798 0.000 1.147 211 P CA 0.665 63.013 63.100 -1.254 0.000 0.779 211 P CB 0.047 31.319 31.700 -0.715 0.000 0.733 212 A N 4.593 126.824 122.820 -0.982 0.000 1.759 212 A HA -0.145 4.176 4.320 0.003 0.000 0.234 212 A C -1.824 175.746 177.584 -0.022 0.000 1.288 212 A CA -0.442 51.428 52.037 -0.278 0.000 0.717 212 A CB -1.488 17.372 19.000 -0.233 0.000 1.193 212 A HN 0.376 nan 8.150 nan 0.000 0.250 213 P HA 0.224 nan 4.420 nan 0.000 0.279 213 P C 0.909 178.112 177.300 -0.161 0.000 1.239 213 P CA 0.016 62.936 63.100 -0.301 0.000 0.789 213 P CB 1.719 33.144 31.700 -0.459 0.000 0.933 214 V N 1.383 121.198 119.914 -0.165 0.000 3.306 214 V HA 0.036 4.158 4.120 0.003 0.000 0.264 214 V C 0.707 176.750 176.094 -0.084 0.000 1.149 214 V CA 1.548 63.804 62.300 -0.073 0.000 1.143 214 V CB -0.251 31.555 31.823 -0.028 0.000 0.767 214 V HN 0.793 nan 8.190 nan 0.000 0.476 215 S N -1.896 113.744 115.700 -0.101 0.000 2.611 215 S HA 0.525 4.997 4.470 0.003 0.000 0.270 215 S C -0.850 173.760 174.600 0.016 0.000 1.131 215 S CA -0.175 57.972 58.200 -0.087 0.000 0.826 215 S CB 2.073 65.140 63.200 -0.222 0.000 1.095 215 S HN 0.282 nan 8.310 nan 0.000 0.461 216 T N 1.941 116.511 114.554 0.026 0.000 2.916 216 T HA 0.668 5.019 4.350 0.003 0.000 0.298 216 T C -1.108 173.668 174.700 0.126 0.000 1.031 216 T CA -0.379 61.792 62.100 0.118 0.000 0.993 216 T CB 0.994 69.896 68.868 0.056 0.000 1.045 216 T HN 0.740 nan 8.240 nan 0.000 0.454 217 C N 1.799 121.223 119.300 0.207 0.000 2.779 217 C HA 0.757 5.219 4.460 0.003 0.000 0.314 217 C C 0.146 175.189 174.990 0.089 0.000 1.231 217 C CA -1.022 58.064 59.018 0.113 0.000 1.652 217 C CB 1.962 29.750 27.740 0.081 0.000 2.198 217 C HN 0.942 nan 8.230 nan 0.000 0.483 218 R N 0.341 120.835 120.500 -0.011 0.000 2.604 218 R HA 0.560 4.902 4.340 0.003 0.000 0.287 218 R C -1.568 174.561 176.300 -0.286 0.000 0.970 218 R CA -0.328 55.634 56.100 -0.230 0.000 0.946 218 R CB 0.816 30.995 30.300 -0.201 0.000 1.127 218 R HN 0.757 nan 8.270 nan 0.000 0.473 219 Y N 0.802 120.948 120.300 -0.256 0.000 2.301 219 Y HA 0.246 4.798 4.550 0.003 0.000 0.325 219 Y C 0.692 176.367 175.900 -0.376 0.000 1.203 219 Y CA 0.196 58.153 58.100 -0.239 0.000 1.255 219 Y CB 1.899 40.259 38.460 -0.167 0.000 1.232 219 Y HN 0.599 nan 8.280 nan 0.000 0.501 220 T N -0.801 113.581 114.554 -0.288 0.000 2.903 220 T HA 0.533 4.884 4.350 0.003 0.000 0.299 220 T C -1.391 172.997 174.700 -0.520 0.000 1.093 220 T CA -1.036 60.881 62.100 -0.306 0.000 1.002 220 T CB 1.607 70.460 68.868 -0.024 0.000 1.127 220 T HN 0.603 nan 8.240 nan 0.000 0.488 221 H N 1.232 120.372 119.070 0.117 0.000 2.744 221 H HA 0.474 5.032 4.556 0.003 0.000 0.339 221 H C -0.651 174.623 175.328 -0.090 0.000 1.004 221 H CA -0.810 55.246 56.048 0.013 0.000 1.257 221 H CB 1.832 31.566 29.762 -0.047 0.000 1.552 221 H HN 0.389 nan 8.280 nan 0.000 0.522 222 R N 3.788 124.169 120.500 -0.198 0.000 2.215 222 R HA 0.296 4.638 4.340 0.003 0.000 0.336 222 R C -2.905 173.261 176.300 -0.224 0.000 0.996 222 R CA -2.173 53.653 56.100 -0.456 0.000 0.847 222 R CB 0.539 30.142 30.300 -1.162 0.000 1.127 222 R HN 0.368 nan 8.270 nan 0.000 0.465 223 P HA 0.090 nan 4.420 nan 0.000 0.271 223 P C 0.267 177.499 177.300 -0.114 0.000 1.233 223 P CA 0.131 63.190 63.100 -0.068 0.000 0.764 223 P CB 0.676 32.429 31.700 0.087 0.000 0.825 224 L N 2.044 123.172 121.223 -0.158 0.000 2.388 224 L HA 0.209 4.550 4.340 0.003 0.000 0.209 224 L C 1.022 177.811 176.870 -0.135 0.000 1.061 224 L CA 0.658 55.380 54.840 -0.197 0.000 0.834 224 L CB -0.004 41.885 42.059 -0.284 0.000 1.029 224 L HN 0.329 nan 8.230 nan 0.000 0.473 225 N N -0.526 118.098 118.700 -0.127 0.000 2.904 225 N HA 0.008 4.750 4.740 0.003 0.000 0.257 225 N C 0.323 175.797 175.510 -0.060 0.000 1.363 225 N CA -0.438 52.556 53.050 -0.093 0.000 0.856 225 N CB 0.461 38.855 38.487 -0.155 0.000 1.166 225 N HN 0.188 nan 8.380 nan 0.000 0.499 226 W N 3.458 124.691 121.300 -0.113 0.000 2.315 226 W HA -0.199 4.463 4.660 0.003 0.000 0.323 226 W C 2.142 178.638 176.519 -0.038 0.000 1.233 226 W CA 1.927 59.222 57.345 -0.082 0.000 1.267 226 W CB 0.109 29.519 29.460 -0.084 0.000 1.160 226 W HN 0.390 nan 8.180 nan 0.000 0.474 227 K N 0.507 121.062 120.400 0.259 0.000 2.059 227 K HA -0.337 3.985 4.320 0.003 0.000 0.212 227 K C 2.259 178.781 176.600 -0.130 0.000 1.050 227 K CA 2.396 58.772 56.287 0.148 0.000 0.927 227 K CB -0.506 32.133 32.500 0.232 0.000 0.714 227 K HN 0.160 nan 8.250 nan 0.000 0.447 228 K N 0.576 120.854 120.400 -0.203 0.000 2.103 228 K HA -0.098 4.223 4.320 0.003 0.000 0.204 228 K C 2.163 178.441 176.600 -0.536 0.000 1.052 228 K CA 1.014 57.018 56.287 -0.471 0.000 0.945 228 K CB -0.043 32.115 32.500 -0.570 0.000 0.722 228 K HN 0.153 nan 8.250 nan 0.000 0.443 229 L N 0.264 121.207 121.223 -0.467 0.000 2.042 229 L HA -0.217 4.125 4.340 0.003 0.000 0.210 229 L C 2.535 179.176 176.870 -0.382 0.000 1.076 229 L CA 1.348 55.935 54.840 -0.421 0.000 0.749 229 L CB -0.584 41.244 42.059 -0.384 0.000 0.893 229 L HN 0.280 nan 8.230 nan 0.000 0.432 230 Y N 1.076 120.920 120.300 -0.761 0.000 2.163 230 Y HA -0.246 4.306 4.550 0.003 0.000 0.288 230 Y C 2.479 178.171 175.900 -0.346 0.000 1.136 230 Y CA 1.640 59.322 58.100 -0.697 0.000 1.147 230 Y CB -0.229 37.498 38.460 -1.221 0.000 0.987 230 Y HN 0.164 nan 8.280 nan 0.000 0.509 231 E N -0.675 119.312 120.200 -0.355 0.000 2.204 231 E HA -0.123 4.229 4.350 0.003 0.000 0.195 231 E C 1.667 178.144 176.600 -0.204 0.000 0.990 231 E CA 1.403 57.646 56.400 -0.260 0.000 0.821 231 E CB -0.112 29.587 29.700 -0.002 0.000 0.750 231 E HN 0.453 nan 8.360 nan 0.000 0.477 232 V N -2.030 117.739 119.914 -0.242 0.000 3.421 232 V HA 0.142 4.264 4.120 0.003 0.000 0.316 232 V C 0.008 176.115 176.094 0.021 0.000 1.347 232 V CA 0.289 62.514 62.300 -0.126 0.000 1.183 232 V CB -0.137 31.533 31.823 -0.254 0.000 1.092 232 V HN 0.093 nan 8.190 nan 0.000 0.433 233 D N -0.661 119.682 120.400 -0.095 0.000 2.723 233 D HA -0.262 4.380 4.640 0.003 0.000 0.236 233 D C 0.118 176.424 176.300 0.011 0.000 1.138 233 D CA 0.878 54.833 54.000 -0.075 0.000 0.676 233 D CB -1.563 39.201 40.800 -0.060 0.000 1.069 233 D HN 0.545 nan 8.370 nan 0.000 0.430 234 F N -0.548 119.258 119.950 -0.240 0.000 2.746 234 F HA 0.280 4.808 4.527 0.003 0.000 0.297 234 F C 1.214 176.882 175.800 -0.219 0.000 1.113 234 F CA 0.723 58.572 58.000 -0.252 0.000 1.367 234 F CB 0.781 39.587 39.000 -0.322 0.000 1.111 234 F HN -0.074 nan 8.300 nan 0.000 0.590 235 T N -1.440 113.079 114.554 -0.058 0.000 2.883 235 T HA 0.630 4.981 4.350 0.003 0.000 0.301 235 T C 0.130 174.890 174.700 0.099 0.000 1.158 235 T CA -0.593 61.488 62.100 -0.031 0.000 1.007 235 T CB 1.743 70.556 68.868 -0.092 0.000 1.186 235 T HN 0.051 nan 8.240 nan 0.000 0.499 236 G N 0.105 108.997 108.800 0.153 0.000 2.642 236 G HA2 0.644 4.606 3.960 0.003 0.000 0.291 236 G HA3 0.644 4.606 3.960 0.003 0.000 0.291 236 G C -1.459 173.593 174.900 0.253 0.000 1.345 236 G CA -0.529 44.716 45.100 0.242 0.000 1.043 236 G HN 0.584 nan 8.290 nan 0.000 0.528 237 L N 0.987 122.323 121.223 0.189 0.000 2.417 237 L HA 0.488 4.830 4.340 0.003 0.000 0.259 237 L C -2.232 174.674 176.870 0.061 0.000 1.023 237 L CA -1.747 53.131 54.840 0.064 0.000 0.901 237 L CB 0.913 42.924 42.059 -0.080 0.000 1.227 237 L HN 0.189 nan 8.230 nan 0.000 0.454 238 P HA 0.044 nan 4.420 nan 0.000 0.264 238 P C -0.821 176.553 177.300 0.123 0.000 1.179 238 P CA 0.109 63.225 63.100 0.026 0.000 0.763 238 P CB 0.384 32.017 31.700 -0.112 0.000 0.806 239 D N 1.710 122.177 120.400 0.112 0.000 2.488 239 D HA 0.177 4.818 4.640 0.003 0.000 0.238 239 D C 1.558 177.935 176.300 0.127 0.000 1.138 239 D CA 1.663 55.723 54.000 0.100 0.000 0.873 239 D CB 0.422 41.264 40.800 0.069 0.000 1.183 239 D HN 0.699 nan 8.370 nan 0.000 0.458 240 G N 1.812 110.647 108.800 0.059 0.000 2.217 240 G HA2 -0.227 3.735 3.960 0.003 0.000 0.246 240 G HA3 -0.227 3.735 3.960 0.003 0.000 0.246 240 G C 0.083 174.891 174.900 -0.154 0.000 0.990 240 G CA 0.005 45.081 45.100 -0.040 0.000 0.627 240 G HN 0.644 nan 8.290 nan 0.000 0.522 241 H N 0.230 119.266 119.070 -0.056 0.000 2.472 241 H HA 0.708 5.266 4.556 0.003 0.000 0.338 241 H C 0.448 175.709 175.328 -0.111 0.000 1.133 241 H CA 0.477 56.466 56.048 -0.099 0.000 1.216 241 H CB 1.805 31.485 29.762 -0.136 0.000 1.497 241 H HN 0.201 nan 8.280 nan 0.000 0.500 242 T N 0.324 114.859 114.554 -0.033 0.000 2.927 242 T HA 0.102 4.453 4.350 0.003 0.000 0.281 242 T C 1.212 175.817 174.700 -0.159 0.000 0.998 242 T CA -0.579 61.481 62.100 -0.066 0.000 1.019 242 T CB 0.770 69.599 68.868 -0.065 0.000 1.061 242 T HN 0.755 nan 8.240 nan 0.000 0.518 243 E N 0.641 120.761 120.200 -0.134 0.000 2.265 243 E HA -0.111 4.240 4.350 0.003 0.000 0.196 243 E C 1.748 178.169 176.600 -0.299 0.000 0.996 243 E CA 0.984 57.245 56.400 -0.232 0.000 0.832 243 E CB 0.195 29.946 29.700 0.085 0.000 0.756 243 E HN 0.689 nan 8.360 nan 0.000 0.491 244 E N 0.631 120.727 120.200 -0.173 0.000 2.158 244 E HA -0.142 4.210 4.350 0.003 0.000 0.191 244 E C 1.484 177.964 176.600 -0.200 0.000 0.982 244 E CA 0.656 56.968 56.400 -0.147 0.000 0.823 244 E CB 0.086 29.737 29.700 -0.082 0.000 0.766 244 E HN 0.237 nan 8.360 nan 0.000 0.468 245 D N 0.987 121.263 120.400 -0.207 0.000 2.092 245 D HA -0.173 4.468 4.640 0.003 0.000 0.193 245 D C 2.005 178.132 176.300 -0.288 0.000 0.994 245 D CA 1.167 55.063 54.000 -0.173 0.000 0.828 245 D CB -0.146 40.619 40.800 -0.058 0.000 0.963 245 D HN 0.126 nan 8.370 nan 0.000 0.450 246 M N 0.415 119.689 119.600 -0.543 0.000 2.080 246 M HA -0.106 4.375 4.480 0.003 0.000 0.260 246 M C 2.615 178.468 176.300 -0.744 0.000 1.068 246 M CA 1.004 55.753 55.300 -0.919 0.000 1.109 246 M CB -1.096 30.313 32.600 -1.985 0.000 1.342 246 M HN 0.058 nan 8.290 nan 0.000 0.405 247 I N 0.328 120.548 120.570 -0.583 0.000 2.163 247 I HA -0.267 3.905 4.170 0.003 0.000 0.243 247 I C 2.676 178.700 176.117 -0.155 0.000 1.085 247 I CA 1.362 62.528 61.300 -0.224 0.000 1.347 247 I CB -0.638 37.310 38.000 -0.087 0.000 1.044 247 I HN 0.247 nan 8.210 nan 0.000 0.408 248 A N 0.384 123.108 122.820 -0.159 0.000 1.898 248 A HA -0.251 4.070 4.320 0.003 0.000 0.216 248 A C 2.203 179.724 177.584 -0.105 0.000 1.181 248 A CA 1.936 53.909 52.037 -0.107 0.000 0.620 248 A CB -0.541 18.402 19.000 -0.094 0.000 0.819 248 A HN 0.429 nan 8.150 nan 0.000 0.442 249 E N 0.988 121.101 120.200 -0.144 0.000 2.118 249 E HA -0.158 4.193 4.350 0.003 0.000 0.195 249 E C 1.330 177.871 176.600 -0.100 0.000 0.992 249 E CA 1.795 58.122 56.400 -0.121 0.000 0.804 249 E CB -0.238 29.366 29.700 -0.159 0.000 0.741 249 E HN 0.609 nan 8.360 nan 0.000 0.458 250 N N 0.106 118.734 118.700 -0.120 0.000 2.280 250 N HA 0.153 4.894 4.740 0.003 0.000 0.192 250 N C -0.401 175.070 175.510 -0.065 0.000 1.109 250 N CA 0.596 53.601 53.050 -0.075 0.000 0.855 250 N CB 0.369 38.834 38.487 -0.038 0.000 0.974 250 N HN 0.165 nan 8.380 nan 0.000 0.482 251 A N 1.117 123.899 122.820 -0.063 0.000 2.531 251 A HA 0.245 4.566 4.320 0.003 0.000 0.236 251 A C -0.095 177.450 177.584 -0.065 0.000 1.062 251 A CA 0.316 52.318 52.037 -0.059 0.000 0.760 251 A CB 0.175 19.145 19.000 -0.050 0.000 0.995 251 A HN 0.144 nan 8.150 nan 0.000 0.501 252 L N 2.595 123.759 121.223 -0.099 0.000 2.354 252 L HA 0.642 4.984 4.340 0.003 0.000 0.264 252 L C -2.031 174.758 176.870 -0.136 0.000 1.008 252 L CA -1.609 53.140 54.840 -0.152 0.000 0.819 252 L CB 1.459 43.364 42.059 -0.258 0.000 1.339 252 L HN 0.528 nan 8.230 nan 0.000 0.420 253 P HA 0.319 nan 4.420 nan 0.000 0.272 253 P C -0.320 176.900 177.300 -0.132 0.000 1.230 253 P CA -0.277 62.765 63.100 -0.096 0.000 0.788 253 P CB 0.763 32.431 31.700 -0.053 0.000 0.949 254 A N 1.041 123.807 122.820 -0.090 0.000 2.021 254 A HA 0.023 4.344 4.320 0.003 0.000 0.216 254 A C 0.737 178.268 177.584 -0.087 0.000 1.163 254 A CA 1.218 53.202 52.037 -0.089 0.000 0.676 254 A CB -0.165 18.800 19.000 -0.058 0.000 0.818 254 A HN 0.355 nan 8.150 nan 0.000 0.453 255 K N 0.664 121.022 120.400 -0.071 0.000 2.267 255 K HA 0.418 4.739 4.320 0.003 0.000 0.246 255 K C -0.112 176.451 176.600 -0.061 0.000 0.954 255 K CA -0.199 56.055 56.287 -0.055 0.000 0.824 255 K CB 1.346 33.830 32.500 -0.025 0.000 1.167 255 K HN 0.345 nan 8.250 nan 0.000 0.431 256 T N -1.266 113.258 114.554 -0.050 0.000 2.766 256 T HA 0.243 4.594 4.350 0.003 0.000 0.295 256 T C 0.804 175.509 174.700 0.009 0.000 1.024 256 T CA -0.184 61.893 62.100 -0.037 0.000 1.018 256 T CB 0.876 69.733 68.868 -0.018 0.000 1.002 256 T HN 0.491 nan 8.240 nan 0.000 0.532 257 K N -0.552 119.871 120.400 0.038 0.000 2.425 257 K HA 0.136 4.457 4.320 0.003 0.000 0.201 257 K C 0.188 176.816 176.600 0.048 0.000 1.128 257 K CA -0.060 56.257 56.287 0.050 0.000 1.000 257 K CB 0.588 33.134 32.500 0.077 0.000 0.961 257 K HN 0.554 nan 8.250 nan 0.000 0.555 258 T N 2.575 117.163 114.554 0.058 0.000 2.779 258 T HA 0.271 4.622 4.350 0.003 0.000 0.296 258 T C 0.070 174.805 174.700 0.058 0.000 0.938 258 T CA -0.354 61.783 62.100 0.061 0.000 1.119 258 T CB 1.075 69.995 68.868 0.088 0.000 0.891 258 T HN 0.164 nan 8.240 nan 0.000 0.526 259 A N 2.733 125.580 122.820 0.045 0.000 2.477 259 A HA 0.557 4.879 4.320 0.003 0.000 0.246 259 A C 1.589 179.201 177.584 0.046 0.000 1.078 259 A CA 0.161 52.222 52.037 0.040 0.000 0.770 259 A CB -0.602 18.416 19.000 0.030 0.000 1.011 259 A HN 1.540 nan 8.150 nan 0.000 0.494 260 G N 0.811 109.638 108.800 0.045 0.000 2.199 260 G HA2 -0.181 3.780 3.960 0.003 0.000 0.254 260 G HA3 -0.181 3.780 3.960 0.003 0.000 0.254 260 G C 0.287 175.222 174.900 0.059 0.000 0.982 260 G CA 0.154 45.282 45.100 0.046 0.000 0.632 260 G HN 1.102 nan 8.290 nan 0.000 0.529 261 L N 1.708 122.975 121.223 0.073 0.000 2.410 261 L HA 0.600 4.942 4.340 0.003 0.000 0.273 261 L C 0.875 177.806 176.870 0.102 0.000 1.144 261 L CA 0.539 55.436 54.840 0.095 0.000 0.863 261 L CB 0.265 42.396 42.059 0.120 0.000 1.140 261 L HN 0.688 nan 8.230 nan 0.000 0.463 262 R N 3.712 124.280 120.500 0.114 0.000 2.781 262 R HA 0.499 4.840 4.340 0.003 0.000 0.268 262 R C -1.243 175.136 176.300 0.132 0.000 1.047 262 R CA -1.153 55.023 56.100 0.127 0.000 0.925 262 R CB 1.283 31.625 30.300 0.069 0.000 1.246 262 R HN 0.351 nan 8.270 nan 0.000 0.456 263 K N 0.698 121.133 120.400 0.058 0.000 2.258 263 K HA 0.150 4.471 4.320 0.003 0.000 0.264 263 K C -0.129 176.394 176.600 -0.129 0.000 1.007 263 K CA -0.600 55.596 56.287 -0.151 0.000 0.941 263 K CB 0.506 32.913 32.500 -0.154 0.000 0.966 263 K HN 0.380 nan 8.250 nan 0.000 0.480 264 L N 2.187 123.294 121.223 -0.193 0.000 2.426 264 L HA 0.124 4.466 4.340 0.003 0.000 0.271 264 L C -0.739 176.096 176.870 -0.058 0.000 1.169 264 L CA 0.793 55.590 54.840 -0.071 0.000 0.836 264 L CB 0.271 42.319 42.059 -0.017 0.000 1.112 264 L HN 0.486 nan 8.230 nan 0.000 0.465 265 K N 2.835 123.224 120.400 -0.019 0.000 2.443 265 K HA 0.551 4.873 4.320 0.003 0.000 0.251 265 K C 0.763 177.367 176.600 0.008 0.000 0.972 265 K CA -0.253 56.025 56.287 -0.014 0.000 0.833 265 K CB 1.439 33.931 32.500 -0.013 0.000 1.317 265 K HN 0.392 nan 8.250 nan 0.000 0.441 266 K N 1.036 121.441 120.400 0.009 0.000 2.113 266 K HA -0.197 4.125 4.320 0.003 0.000 0.208 266 K C 1.573 178.183 176.600 0.016 0.000 1.047 266 K CA 2.222 58.522 56.287 0.021 0.000 0.928 266 K CB -0.734 31.775 32.500 0.015 0.000 0.716 266 K HN 0.648 nan 8.250 nan 0.000 0.446 267 E N 1.351 121.556 120.200 0.009 0.000 2.209 267 E HA -0.123 4.228 4.350 0.003 0.000 0.196 267 E C 1.656 178.260 176.600 0.007 0.000 0.993 267 E CA 1.391 57.795 56.400 0.007 0.000 0.819 267 E CB -0.014 29.689 29.700 0.005 0.000 0.745 267 E HN 0.685 nan 8.360 nan 0.000 0.477 268 D N -0.177 120.228 120.400 0.009 0.000 2.289 268 D HA -0.042 4.600 4.640 0.003 0.000 0.207 268 D C 1.733 178.033 176.300 -0.000 0.000 0.966 268 D CA 0.168 54.172 54.000 0.006 0.000 0.868 268 D CB 0.021 40.826 40.800 0.009 0.000 0.943 268 D HN 0.111 nan 8.370 nan 0.000 0.514 269 I N 2.081 122.660 120.570 0.016 0.000 2.113 269 I HA -0.300 3.872 4.170 0.003 0.000 0.242 269 I C 1.828 177.922 176.117 -0.038 0.000 1.057 269 I CA 1.531 62.838 61.300 0.012 0.000 1.314 269 I CB -0.972 37.049 38.000 0.034 0.000 1.022 269 I HN 0.017 nan 8.210 nan 0.000 0.408 270 D N 0.336 120.722 120.400 -0.024 0.000 2.092 270 D HA -0.206 4.436 4.640 0.003 0.000 0.193 270 D C 2.286 178.596 176.300 0.016 0.000 0.994 270 D CA 1.268 55.266 54.000 -0.004 0.000 0.828 270 D CB -0.261 40.540 40.800 0.001 0.000 0.963 270 D HN 0.502 nan 8.370 nan 0.000 0.450 271 Q N 0.161 119.959 119.800 -0.003 0.000 2.016 271 Q HA -0.094 4.247 4.340 0.003 0.000 0.200 271 Q C 2.495 178.468 176.000 -0.046 0.000 0.978 271 Q CA 0.878 56.678 55.803 -0.005 0.000 0.833 271 Q CB -0.009 28.730 28.738 0.002 0.000 0.895 271 Q HN 0.144 nan 8.270 nan 0.000 0.427 272 V N 0.726 120.581 119.914 -0.098 0.000 2.332 272 V HA -0.258 3.864 4.120 0.003 0.000 0.248 272 V C 1.965 177.823 176.094 -0.393 0.000 1.055 272 V CA 1.800 63.965 62.300 -0.224 0.000 1.038 272 V CB -0.673 30.979 31.823 -0.285 0.000 0.651 272 V HN 0.318 nan 8.190 nan 0.000 0.450 273 F N 1.318 120.873 119.950 -0.658 0.000 2.134 273 F HA -0.186 4.342 4.527 0.003 0.000 0.299 273 F C 2.354 177.941 175.800 -0.355 0.000 1.097 273 F CA 2.266 59.746 58.000 -0.867 0.000 1.264 273 F CB -0.159 38.428 39.000 -0.688 0.000 1.001 273 F HN 0.145 nan 8.300 nan 0.000 0.479 274 E N 0.149 120.240 120.200 -0.181 0.000 2.107 274 E HA -0.149 4.202 4.350 0.003 0.000 0.191 274 E C 2.023 178.567 176.600 -0.093 0.000 0.982 274 E CA 1.053 57.358 56.400 -0.159 0.000 0.809 274 E CB -0.535 29.157 29.700 -0.012 0.000 0.756 274 E HN 0.406 nan 8.360 nan 0.000 0.459 275 L N -0.137 121.077 121.223 -0.017 0.000 2.046 275 L HA -0.092 4.249 4.340 0.003 0.000 0.208 275 L C 2.022 178.996 176.870 0.172 0.000 1.077 275 L CA 1.715 56.631 54.840 0.126 0.000 0.747 275 L CB -0.770 41.343 42.059 0.090 0.000 0.896 275 L HN 0.224 nan 8.230 nan 0.000 0.432 276 F N 0.844 120.718 119.950 -0.128 0.000 2.075 276 F HA -0.226 4.303 4.527 0.003 0.000 0.297 276 F C 2.624 178.403 175.800 -0.034 0.000 1.113 276 F CA 2.373 60.340 58.000 -0.056 0.000 1.218 276 F CB -0.554 38.275 39.000 -0.285 0.000 0.984 276 F HN 0.178 nan 8.300 nan 0.000 0.472 277 K N 0.008 120.195 120.400 -0.355 0.000 2.074 277 K HA -0.247 4.074 4.320 0.003 0.000 0.209 277 K C 2.474 178.911 176.600 -0.272 0.000 1.048 277 K CA 1.314 57.357 56.287 -0.408 0.000 0.926 277 K CB -0.268 31.944 32.500 -0.481 0.000 0.713 277 K HN 0.085 nan 8.250 nan 0.000 0.444 278 R N 0.154 120.560 120.500 -0.156 0.000 2.070 278 R HA -0.176 4.166 4.340 0.003 0.000 0.233 278 R C 2.254 178.481 176.300 -0.121 0.000 1.137 278 R CA 1.918 57.928 56.100 -0.149 0.000 0.945 278 R CB -1.005 29.248 30.300 -0.078 0.000 0.845 278 R HN 0.432 nan 8.270 nan 0.000 0.430 279 Y N 1.585 121.908 120.300 0.039 0.000 2.097 279 Y HA -0.243 4.308 4.550 0.003 0.000 0.282 279 Y C 2.439 178.208 175.900 -0.218 0.000 1.152 279 Y CA 1.941 60.089 58.100 0.079 0.000 1.136 279 Y CB -0.241 38.350 38.460 0.218 0.000 0.975 279 Y HN 0.164 nan 8.280 nan 0.000 0.498 280 Q N -0.108 119.497 119.800 -0.324 0.000 2.197 280 Q HA -0.215 4.127 4.340 0.003 0.000 0.207 280 Q C 2.370 178.167 176.000 -0.339 0.000 0.984 280 Q CA 1.882 57.492 55.803 -0.322 0.000 0.869 280 Q CB -0.351 28.141 28.738 -0.410 0.000 0.906 280 Q HN 0.688 nan 8.270 nan 0.000 0.426 281 S N 0.723 116.222 115.700 -0.335 0.000 2.493 281 S HA -0.197 4.275 4.470 0.003 0.000 0.243 281 S C 1.725 176.133 174.600 -0.319 0.000 0.991 281 S CA 1.146 59.189 58.200 -0.262 0.000 0.957 281 S CB -0.422 62.636 63.200 -0.235 0.000 0.756 281 S HN 0.468 nan 8.310 nan 0.000 0.521 282 R N 0.210 120.373 120.500 -0.562 0.000 2.148 282 R HA 0.152 4.493 4.340 0.003 0.000 0.223 282 R C 0.189 176.211 176.300 -0.464 0.000 1.088 282 R CA 0.271 56.017 56.100 -0.590 0.000 0.985 282 R CB -0.579 29.200 30.300 -0.868 0.000 0.880 282 R HN 0.455 nan 8.270 nan 0.000 0.451 283 F N 1.795 121.645 119.950 -0.167 0.000 2.406 283 F HA 0.159 4.688 4.527 0.003 0.000 0.327 283 F C 1.453 177.211 175.800 -0.069 0.000 1.153 283 F CA -0.648 57.290 58.000 -0.102 0.000 1.218 283 F CB 0.971 39.914 39.000 -0.094 0.000 1.215 283 F HN -0.077 nan 8.300 nan 0.000 0.570 284 E N 0.355 120.649 120.200 0.157 0.000 2.364 284 E HA 0.071 4.423 4.350 0.003 0.000 0.196 284 E C -0.543 176.086 176.600 0.048 0.000 0.990 284 E CA 0.183 56.624 56.400 0.069 0.000 0.886 284 E CB 0.583 30.310 29.700 0.046 0.000 0.866 284 E HN 0.211 nan 8.360 nan 0.000 0.493 285 L N 1.969 123.221 121.223 0.050 0.000 2.372 285 L HA 0.440 4.782 4.340 0.003 0.000 0.273 285 L C -0.865 176.044 176.870 0.065 0.000 0.989 285 L CA -0.603 54.250 54.840 0.021 0.000 0.841 285 L CB 0.915 42.953 42.059 -0.035 0.000 1.225 285 L HN -0.013 nan 8.230 nan 0.000 0.414 286 I N 0.525 121.150 120.570 0.092 0.000 3.191 286 I HA 0.544 4.715 4.170 0.003 0.000 0.313 286 I C -1.398 174.800 176.117 0.136 0.000 1.193 286 I CA -0.886 60.510 61.300 0.160 0.000 0.968 286 I CB 2.209 40.315 38.000 0.177 0.000 1.262 286 I HN 0.616 nan 8.210 nan 0.000 0.456 287 Q N 2.716 122.626 119.800 0.183 0.000 2.290 287 Q HA 0.531 4.872 4.340 0.003 0.000 0.259 287 Q C -1.307 174.747 176.000 0.090 0.000 0.941 287 Q CA -0.742 55.075 55.803 0.023 0.000 0.912 287 Q CB 1.788 30.403 28.738 -0.204 0.000 1.244 287 Q HN 0.697 nan 8.270 nan 0.000 0.441 288 I N 5.422 126.031 120.570 0.065 0.000 2.256 288 I HA 0.145 4.316 4.170 0.003 0.000 0.294 288 I C -0.407 175.854 176.117 0.240 0.000 1.127 288 I CA -0.333 61.078 61.300 0.184 0.000 1.247 288 I CB -0.087 37.986 38.000 0.121 0.000 1.460 288 I HN 0.506 nan 8.210 nan 0.000 0.511 289 F N 3.606 123.745 119.950 0.316 0.000 2.485 289 F HA 0.187 4.715 4.527 0.002 0.000 0.327 289 F C 1.428 177.510 175.800 0.470 0.000 1.203 289 F CA -0.204 58.045 58.000 0.415 0.000 1.295 289 F CB 0.526 39.908 39.000 0.637 0.000 1.191 289 F HN 0.354 nan 8.300 nan 0.000 0.588 290 T N -2.173 112.713 114.554 0.553 0.000 2.952 290 T HA 0.353 4.705 4.350 0.003 0.000 0.286 290 T C 0.768 175.523 174.700 0.092 0.000 1.024 290 T CA -1.025 61.256 62.100 0.302 0.000 1.029 290 T CB 1.672 70.637 68.868 0.162 0.000 1.094 290 T HN 0.549 nan 8.240 nan 0.000 0.515 291 K N 0.155 120.293 120.400 -0.437 0.000 2.152 291 K HA -0.165 4.156 4.320 0.003 0.000 0.206 291 K C 2.174 178.702 176.600 -0.119 0.000 1.048 291 K CA 1.643 57.492 56.287 -0.730 0.000 0.933 291 K CB -0.085 31.980 32.500 -0.725 0.000 0.721 291 K HN 0.839 nan 8.250 nan 0.000 0.447 292 E N 1.306 121.498 120.200 -0.013 0.000 2.031 292 E HA -0.223 4.128 4.350 0.003 0.000 0.193 292 E C 1.645 178.356 176.600 0.185 0.000 0.994 292 E CA 1.388 57.835 56.400 0.078 0.000 0.800 292 E CB 0.134 29.868 29.700 0.057 0.000 0.752 292 E HN 0.286 nan 8.360 nan 0.000 0.447 293 E N -0.163 120.181 120.200 0.240 0.000 2.058 293 E HA -0.205 4.146 4.350 0.003 0.000 0.194 293 E C 1.919 178.786 176.600 0.446 0.000 0.997 293 E CA 1.244 57.843 56.400 0.331 0.000 0.801 293 E CB -0.305 29.608 29.700 0.354 0.000 0.746 293 E HN 0.298 nan 8.360 nan 0.000 0.450 294 F N 1.942 122.119 119.950 0.380 0.000 2.095 294 F HA -0.257 4.272 4.527 0.003 0.000 0.298 294 F C 2.401 178.349 175.800 0.246 0.000 1.104 294 F CA 2.066 60.239 58.000 0.288 0.000 1.232 294 F CB 0.004 39.166 39.000 0.270 0.000 0.987 294 F HN -0.050 nan 8.300 nan 0.000 0.475 295 E N -1.194 119.218 120.200 0.355 0.000 2.077 295 E HA -0.332 4.020 4.350 0.003 0.000 0.193 295 E C 2.184 178.856 176.600 0.120 0.000 0.989 295 E CA 1.463 57.999 56.400 0.227 0.000 0.800 295 E CB -0.407 29.399 29.700 0.177 0.000 0.746 295 E HN 0.668 nan 8.360 nan 0.000 0.452 296 H N 0.444 119.558 119.070 0.073 0.000 2.387 296 H HA -0.030 4.527 4.556 0.002 0.000 0.299 296 H C 1.903 177.249 175.328 0.030 0.000 1.090 296 H CA 2.102 58.180 56.048 0.050 0.000 1.332 296 H CB -0.135 29.653 29.762 0.043 0.000 1.386 296 H HN 0.166 nan 8.280 nan 0.000 0.516 297 N N -1.289 117.328 118.700 -0.139 0.000 2.331 297 N HA -0.097 4.645 4.740 0.003 0.000 0.180 297 N C 0.471 175.722 175.510 -0.432 0.000 1.019 297 N CA 0.799 53.658 53.050 -0.318 0.000 0.881 297 N CB 0.115 38.309 38.487 -0.489 0.000 0.972 297 N HN 0.339 nan 8.380 nan 0.000 0.435 298 F N 0.062 119.973 119.950 -0.065 0.000 2.720 298 F HA 0.378 4.907 4.527 0.003 0.000 0.301 298 F C 0.320 176.066 175.800 -0.090 0.000 1.103 298 F CA -0.108 57.845 58.000 -0.079 0.000 1.291 298 F CB 0.881 39.686 39.000 -0.325 0.000 1.086 298 F HN -0.144 nan 8.300 nan 0.000 0.592 299 I N 0.701 121.280 120.570 0.015 0.000 2.405 299 I HA 0.335 4.506 4.170 0.003 0.000 0.280 299 I C 0.807 176.855 176.117 -0.114 0.000 1.027 299 I CA -0.626 60.644 61.300 -0.050 0.000 1.161 299 I CB 0.607 38.600 38.000 -0.012 0.000 1.300 299 I HN 0.005 nan 8.210 nan 0.000 0.463 300 G N 4.694 113.377 108.800 -0.195 0.000 2.631 300 G HA2 0.151 4.113 3.960 0.003 0.000 0.271 300 G HA3 0.151 4.113 3.960 0.003 0.000 0.271 300 G C -0.144 174.664 174.900 -0.154 0.000 1.302 300 G CA -0.464 44.497 45.100 -0.230 0.000 1.002 300 G HN 0.641 nan 8.290 nan 0.000 0.519 301 E N 0.627 120.749 120.200 -0.131 0.000 2.415 301 E HA 0.409 4.761 4.350 0.003 0.000 0.263 301 E C 0.882 177.427 176.600 -0.092 0.000 0.995 301 E CA 0.397 56.751 56.400 -0.076 0.000 0.915 301 E CB 0.349 30.019 29.700 -0.050 0.000 0.951 301 E HN 0.624 nan 8.360 nan 0.000 0.449 302 E N 1.447 121.610 120.200 -0.062 0.000 2.373 302 E HA 0.204 4.555 4.350 0.003 0.000 0.263 302 E C 0.382 176.950 176.600 -0.053 0.000 1.073 302 E CA -0.090 56.272 56.400 -0.063 0.000 0.894 302 E CB 0.572 30.247 29.700 -0.041 0.000 1.008 302 E HN 0.534 nan 8.360 nan 0.000 0.420 303 S N -1.088 114.579 115.700 -0.056 0.000 3.576 303 S HA -0.138 4.334 4.470 0.003 0.000 0.294 303 S C 0.071 174.643 174.600 -0.047 0.000 1.224 303 S CA 0.580 58.755 58.200 -0.042 0.000 0.866 303 S CB -2.239 60.945 63.200 -0.026 0.000 1.017 303 S HN 0.656 nan 8.310 nan 0.000 0.597 304 L N 1.539 122.719 121.223 -0.071 0.000 2.282 304 L HA 0.479 4.820 4.340 0.003 0.000 0.288 304 L C -1.788 175.043 176.870 -0.065 0.000 1.033 304 L CA -2.163 52.634 54.840 -0.071 0.000 0.807 304 L CB 0.780 42.777 42.059 -0.103 0.000 1.209 304 L HN -0.050 nan 8.230 nan 0.000 0.423 305 P HA -0.063 nan 4.420 nan 0.000 0.270 305 P C 0.592 177.884 177.300 -0.014 0.000 1.221 305 P CA -0.463 62.624 63.100 -0.021 0.000 0.788 305 P CB 0.665 32.359 31.700 -0.011 0.000 0.904 306 L N 2.024 123.256 121.223 0.014 0.000 2.012 306 L HA -0.166 4.176 4.340 0.003 0.000 0.210 306 L C 1.514 178.441 176.870 0.095 0.000 1.073 306 L CA 2.126 57.004 54.840 0.064 0.000 0.748 306 L CB -1.254 40.852 42.059 0.078 0.000 0.891 306 L HN 0.454 nan 8.230 nan 0.000 0.431 307 D N -1.451 118.980 120.400 0.053 0.000 2.378 307 D HA -0.172 4.470 4.640 0.003 0.000 0.227 307 D C 1.472 177.791 176.300 0.032 0.000 1.012 307 D CA 0.812 54.838 54.000 0.043 0.000 0.905 307 D CB -0.077 40.732 40.800 0.015 0.000 0.895 307 D HN 0.445 nan 8.370 nan 0.000 0.532 308 K N -0.793 119.622 120.400 0.024 0.000 2.491 308 K HA 0.064 4.385 4.320 0.003 0.000 0.211 308 K C 0.647 177.237 176.600 -0.016 0.000 1.210 308 K CA -0.361 55.926 56.287 -0.001 0.000 1.003 308 K CB 0.954 33.441 32.500 -0.022 0.000 1.009 308 K HN 0.025 nan 8.250 nan 0.000 0.577 309 Q N 1.428 121.207 119.800 -0.034 0.000 2.286 309 Q HA -0.024 4.318 4.340 0.003 0.000 0.290 309 Q C 0.560 176.502 176.000 -0.097 0.000 1.049 309 Q CA -0.052 55.634 55.803 -0.194 0.000 0.923 309 Q CB 0.912 29.385 28.738 -0.442 0.000 1.183 309 Q HN -0.025 nan 8.270 nan 0.000 0.383 310 V N 4.584 124.342 119.914 -0.260 0.000 2.490 310 V HA 0.050 4.171 4.120 0.003 0.000 0.238 310 V C 0.542 176.437 176.094 -0.331 0.000 1.056 310 V CA 0.289 62.452 62.300 -0.228 0.000 1.075 310 V CB 0.111 31.670 31.823 -0.440 0.000 0.746 310 V HN 0.708 nan 8.190 nan 0.000 0.479 311 I N 0.157 120.307 120.570 -0.699 0.000 2.385 311 I HA 0.475 4.647 4.170 0.003 0.000 0.294 311 I C -1.355 174.484 176.117 -0.464 0.000 0.988 311 I CA -0.630 60.348 61.300 -0.538 0.000 1.265 311 I CB 1.067 38.647 38.000 -0.699 0.000 1.388 311 I HN 0.019 nan 8.210 nan 0.000 0.480 312 F N 5.930 125.634 119.950 -0.410 0.000 2.513 312 F HA 0.477 5.006 4.527 0.003 0.000 0.358 312 F C 0.109 175.626 175.800 -0.473 0.000 1.118 312 F CA -0.417 57.254 58.000 -0.549 0.000 1.037 312 F CB 1.314 39.709 39.000 -1.009 0.000 1.276 312 F HN 0.283 nan 8.300 nan 0.000 0.446 313 S N 2.769 118.222 115.700 -0.412 0.000 2.472 313 S HA 0.733 5.204 4.470 0.003 0.000 0.303 313 S C -1.230 172.885 174.600 -0.809 0.000 1.099 313 S CA -0.625 57.392 58.200 -0.306 0.000 1.077 313 S CB 1.075 64.323 63.200 0.081 0.000 1.031 313 S HN 0.370 nan 8.310 nan 0.000 0.487 314 Y N 0.355 120.459 120.300 -0.327 0.000 2.570 314 Y HA 0.758 5.310 4.550 0.003 0.000 0.345 314 Y C -0.030 175.671 175.900 -0.331 0.000 1.014 314 Y CA -0.949 56.891 58.100 -0.434 0.000 1.063 314 Y CB 1.340 39.303 38.460 -0.828 0.000 1.272 314 Y HN 0.358 nan 8.280 nan 0.000 0.477 315 V N 1.429 121.322 119.914 -0.034 0.000 3.078 315 V HA 0.604 4.726 4.120 0.003 0.000 0.311 315 V C -1.274 174.850 176.094 0.049 0.000 1.138 315 V CA -0.984 61.346 62.300 0.051 0.000 1.007 315 V CB 2.729 34.599 31.823 0.078 0.000 1.045 315 V HN 0.487 nan 8.190 nan 0.000 0.432 316 V N 2.363 122.320 119.914 0.072 0.000 2.444 316 V HA 0.490 4.612 4.120 0.003 0.000 0.294 316 V C -0.340 175.786 176.094 0.054 0.000 1.022 316 V CA -0.474 61.868 62.300 0.069 0.000 0.850 316 V CB 1.576 33.448 31.823 0.082 0.000 0.992 316 V HN 0.921 nan 8.190 nan 0.000 0.426 317 E N 4.029 124.256 120.200 0.045 0.000 2.158 317 E HA 0.442 4.794 4.350 0.003 0.000 0.271 317 E C -0.849 175.769 176.600 0.030 0.000 0.911 317 E CA -0.763 55.657 56.400 0.035 0.000 0.767 317 E CB 1.263 30.982 29.700 0.031 0.000 1.120 317 E HN 0.573 nan 8.360 nan 0.000 0.405 318 Q N 3.483 123.299 119.800 0.025 0.000 2.312 318 Q HA 0.182 4.524 4.340 0.003 0.000 0.236 318 Q C -1.810 174.202 176.000 0.020 0.000 0.965 318 Q CA -2.134 53.682 55.803 0.022 0.000 0.894 318 Q CB 0.597 29.346 28.738 0.019 0.000 1.225 318 Q HN 0.481 nan 8.270 nan 0.000 0.478 319 P HA -0.197 nan 4.420 nan 0.000 0.218 319 P C 0.173 177.481 177.300 0.014 0.000 1.147 319 P CA 1.551 64.661 63.100 0.016 0.000 0.827 319 P CB 0.180 31.888 31.700 0.014 0.000 0.778 320 D N -2.549 117.860 120.400 0.015 0.000 2.325 320 D HA 0.138 4.780 4.640 0.003 0.000 0.225 320 D C 1.400 177.709 176.300 0.015 0.000 1.096 320 D CA 0.326 54.334 54.000 0.014 0.000 0.844 320 D CB -0.957 39.851 40.800 0.014 0.000 0.925 320 D HN 0.206 nan 8.370 nan 0.000 0.513 321 G N -0.121 108.688 108.800 0.016 0.000 2.179 321 G HA2 -0.329 3.633 3.960 0.003 0.000 0.260 321 G HA3 -0.329 3.633 3.960 0.003 0.000 0.260 321 G C 0.261 175.172 174.900 0.018 0.000 0.977 321 G CA 0.128 45.238 45.100 0.016 0.000 0.641 321 G HN 0.391 nan 8.290 nan 0.000 0.533 322 K N 0.569 120.981 120.400 0.019 0.000 2.350 322 K HA 0.594 4.915 4.320 0.003 0.000 0.279 322 K C 0.663 177.276 176.600 0.022 0.000 1.027 322 K CA -0.167 56.132 56.287 0.021 0.000 0.969 322 K CB 0.540 33.053 32.500 0.021 0.000 0.954 322 K HN 0.322 nan 8.250 nan 0.000 0.474 323 I N 3.309 123.893 120.570 0.023 0.000 2.297 323 I HA 0.075 4.246 4.170 0.003 0.000 0.291 323 I C 0.983 177.115 176.117 0.024 0.000 1.033 323 I CA -0.156 61.161 61.300 0.029 0.000 1.253 323 I CB 1.244 39.261 38.000 0.027 0.000 1.396 323 I HN 0.769 nan 8.210 nan 0.000 0.476 324 T N 0.001 114.567 114.554 0.021 0.000 3.001 324 T HA 0.259 4.610 4.350 0.003 0.000 0.251 324 T C 0.340 175.038 174.700 -0.003 0.000 1.040 324 T CA -0.100 61.992 62.100 -0.012 0.000 0.985 324 T CB 0.271 69.128 68.868 -0.020 0.000 1.011 324 T HN 0.417 nan 8.240 nan 0.000 0.509 325 D N 0.044 120.483 120.400 0.065 0.000 2.596 325 D HA 0.555 5.196 4.640 0.003 0.000 0.234 325 D C -1.895 174.545 176.300 0.233 0.000 1.181 325 D CA -0.556 53.517 54.000 0.122 0.000 0.856 325 D CB 2.816 43.688 40.800 0.120 0.000 1.498 325 D HN 0.262 nan 8.370 nan 0.000 0.446 326 F N 2.118 122.127 119.950 0.099 0.000 2.639 326 F HA 0.543 5.071 4.527 0.002 0.000 0.320 326 F C -2.172 173.781 175.800 0.255 0.000 1.128 326 F CA -0.775 57.267 58.000 0.070 0.000 1.037 326 F CB 1.296 40.332 39.000 0.060 0.000 1.288 326 F HN 0.358 nan 8.300 nan 0.000 0.463 327 F N 2.724 122.311 119.950 -0.605 0.000 2.678 327 F HA 0.838 5.367 4.527 0.003 0.000 0.308 327 F C -1.533 174.099 175.800 -0.279 0.000 1.118 327 F CA -0.586 57.148 58.000 -0.443 0.000 0.959 327 F CB 1.564 40.532 39.000 -0.053 0.000 1.305 327 F HN 0.615 nan 8.300 nan 0.000 0.443 328 S N 1.612 117.487 115.700 0.292 0.000 2.607 328 S HA 0.923 5.394 4.470 0.003 0.000 0.273 328 S C -1.414 173.641 174.600 0.758 0.000 1.148 328 S CA -0.751 57.723 58.200 0.456 0.000 0.833 328 S CB 2.369 65.831 63.200 0.437 0.000 1.130 328 S HN 1.509 nan 8.310 nan 0.000 0.470 329 F N -1.263 119.075 119.950 0.646 0.000 2.654 329 F HA 0.848 5.376 4.527 0.003 0.000 0.308 329 F C -1.399 174.680 175.800 0.465 0.000 1.108 329 F CA -1.514 56.805 58.000 0.531 0.000 0.957 329 F CB 0.564 39.886 39.000 0.536 0.000 1.309 329 F HN 0.832 nan 8.300 nan 0.000 0.446 330 Y N -0.391 120.202 120.300 0.488 0.000 2.562 330 Y HA 0.808 5.360 4.550 0.003 0.000 0.343 330 Y C -0.742 175.384 175.900 0.378 0.000 1.025 330 Y CA -1.631 56.610 58.100 0.235 0.000 1.082 330 Y CB 1.454 39.826 38.460 -0.146 0.000 1.264 330 Y HN 0.839 nan 8.280 nan 0.000 0.478 331 S N 2.920 118.917 115.700 0.494 0.000 2.451 331 S HA 0.643 5.114 4.470 0.003 0.000 0.301 331 S C -1.293 173.486 174.600 0.298 0.000 1.116 331 S CA -0.731 57.670 58.200 0.336 0.000 1.093 331 S CB 0.435 63.805 63.200 0.283 0.000 1.017 331 S HN 0.816 nan 8.310 nan 0.000 0.482 332 L N 7.011 128.319 121.223 0.141 0.000 2.563 332 L HA 0.446 4.788 4.340 0.003 0.000 0.259 332 L C -2.494 174.253 176.870 -0.204 0.000 1.034 332 L CA -1.665 53.092 54.840 -0.139 0.000 0.899 332 L CB 2.202 44.141 42.059 -0.200 0.000 1.159 332 L HN 0.567 nan 8.230 nan 0.000 0.456 333 P HA 0.206 nan 4.420 nan 0.000 0.274 333 P C -0.935 176.287 177.300 -0.130 0.000 1.246 333 P CA -0.079 62.888 63.100 -0.223 0.000 0.795 333 P CB 1.025 32.641 31.700 -0.140 0.000 1.006 334 F N -1.043 118.732 119.950 -0.291 0.000 2.507 334 F HA 0.282 4.811 4.527 0.002 0.000 0.327 334 F C 0.906 176.608 175.800 -0.162 0.000 1.068 334 F CA -0.833 57.005 58.000 -0.269 0.000 0.965 334 F CB 2.325 41.109 39.000 -0.360 0.000 1.192 334 F HN 0.067 nan 8.300 nan 0.000 0.476 335 T N 4.261 118.880 114.554 0.107 0.000 2.799 335 T HA 0.395 4.747 4.350 0.003 0.000 0.286 335 T C -0.107 174.633 174.700 0.067 0.000 0.973 335 T CA -0.455 61.677 62.100 0.054 0.000 1.035 335 T CB 0.829 69.725 68.868 0.046 0.000 0.932 335 T HN 0.139 nan 8.240 nan 0.000 0.469 336 I N 4.003 124.599 120.570 0.043 0.000 2.428 336 I HA 0.427 4.598 4.170 0.003 0.000 0.296 336 I C 0.024 176.176 176.117 0.057 0.000 0.985 336 I CA -0.610 60.725 61.300 0.059 0.000 1.260 336 I CB 1.172 39.186 38.000 0.024 0.000 1.389 336 I HN 0.452 nan 8.210 nan 0.000 0.484 337 L N 4.991 126.253 121.223 0.065 0.000 2.333 337 L HA 0.454 4.796 4.340 0.003 0.000 0.269 337 L C 0.541 177.432 176.870 0.035 0.000 1.010 337 L CA -0.732 54.130 54.840 0.037 0.000 0.818 337 L CB 1.185 43.254 42.059 0.016 0.000 1.306 337 L HN 0.639 nan 8.230 nan 0.000 0.430 338 N N 0.610 119.323 118.700 0.021 0.000 2.714 338 N HA -0.240 4.501 4.740 0.003 0.000 0.250 338 N C -0.431 175.091 175.510 0.020 0.000 1.117 338 N CA 0.385 53.444 53.050 0.016 0.000 0.719 338 N CB -0.919 37.575 38.487 0.011 0.000 1.081 338 N HN 0.600 nan 8.380 nan 0.000 0.557 339 N N -0.066 118.652 118.700 0.029 0.000 2.354 339 N HA 0.251 4.992 4.740 0.003 0.000 0.287 339 N C 0.460 175.975 175.510 0.009 0.000 1.016 339 N CA -0.252 52.819 53.050 0.036 0.000 0.871 339 N CB 1.345 39.885 38.487 0.089 0.000 1.299 339 N HN -0.033 nan 8.380 nan 0.000 0.482 340 T N 2.327 116.871 114.554 -0.017 0.000 2.951 340 T HA -0.046 4.306 4.350 0.003 0.000 0.268 340 T C 1.554 176.191 174.700 -0.106 0.000 1.073 340 T CA 1.066 63.137 62.100 -0.049 0.000 1.134 340 T CB 0.354 69.194 68.868 -0.047 0.000 0.884 340 T HN 0.504 nan 8.240 nan 0.000 0.479 341 K N -0.515 119.785 120.400 -0.165 0.000 2.202 341 K HA 0.089 4.410 4.320 0.003 0.000 0.201 341 K C -0.549 175.713 176.600 -0.564 0.000 1.051 341 K CA 0.483 56.516 56.287 -0.422 0.000 0.977 341 K CB 0.415 32.536 32.500 -0.630 0.000 0.792 341 K HN 0.322 nan 8.250 nan 0.000 0.469 342 Y N -0.463 119.807 120.300 -0.050 0.000 2.545 342 Y HA 0.352 4.904 4.550 0.002 0.000 0.348 342 Y C 0.263 176.132 175.900 -0.052 0.000 1.002 342 Y CA -0.949 57.115 58.100 -0.060 0.000 1.039 342 Y CB 2.089 40.498 38.460 -0.087 0.000 1.271 342 Y HN -0.282 nan 8.280 nan 0.000 0.467 343 K N 0.561 121.026 120.400 0.109 0.000 2.517 343 K HA 0.235 4.557 4.320 0.003 0.000 0.210 343 K C -1.098 175.518 176.600 0.027 0.000 1.166 343 K CA 0.080 56.398 56.287 0.051 0.000 1.030 343 K CB 1.056 33.571 32.500 0.025 0.000 0.974 343 K HN 0.661 nan 8.250 nan 0.000 0.585 344 D N 0.839 121.248 120.400 0.015 0.000 2.753 344 D HA 0.251 4.893 4.640 0.003 0.000 0.224 344 D C -1.691 174.542 176.300 -0.112 0.000 1.213 344 D CA -0.627 53.351 54.000 -0.036 0.000 0.833 344 D CB 2.767 43.548 40.800 -0.031 0.000 1.607 344 D HN -0.153 nan 8.370 nan 0.000 0.463 345 L N 1.071 122.185 121.223 -0.182 0.000 2.406 345 L HA 0.563 4.905 4.340 0.003 0.000 0.272 345 L C -0.139 176.539 176.870 -0.320 0.000 0.980 345 L CA -0.227 54.419 54.840 -0.323 0.000 0.831 345 L CB 1.778 43.525 42.059 -0.519 0.000 1.253 345 L HN 0.447 nan 8.230 nan 0.000 0.406 346 G N 6.032 114.657 108.800 -0.291 0.000 2.364 346 G HA2 0.523 4.485 3.960 0.003 0.000 0.267 346 G HA3 0.523 4.485 3.960 0.003 0.000 0.267 346 G C -0.591 174.110 174.900 -0.332 0.000 1.233 346 G CA -0.229 44.715 45.100 -0.260 0.000 0.885 346 G HN 0.604 nan 8.290 nan 0.000 0.490 347 I N 2.323 122.703 120.570 -0.317 0.000 2.468 347 I HA 0.377 4.548 4.170 0.003 0.000 0.284 347 I C 0.606 176.604 176.117 -0.199 0.000 1.038 347 I CA -0.737 60.342 61.300 -0.369 0.000 1.083 347 I CB 2.179 39.830 38.000 -0.581 0.000 1.223 347 I HN 0.551 nan 8.210 nan 0.000 0.443 348 G N 4.957 113.652 108.800 -0.174 0.000 2.371 348 G HA2 0.590 4.551 3.960 0.003 0.000 0.326 348 G HA3 0.590 4.551 3.960 0.003 0.000 0.326 348 G C -1.556 173.298 174.900 -0.076 0.000 1.127 348 G CA -0.237 44.873 45.100 0.018 0.000 0.885 348 G HN 0.393 nan 8.290 nan 0.000 0.477 349 Y N 1.376 121.557 120.300 -0.198 0.000 2.345 349 Y HA 0.299 4.851 4.550 0.003 0.000 0.331 349 Y C 0.264 176.023 175.900 -0.234 0.000 0.959 349 Y CA -0.930 56.919 58.100 -0.418 0.000 1.204 349 Y CB 1.911 39.782 38.460 -0.982 0.000 1.135 349 Y HN 0.473 nan 8.280 nan 0.000 0.477 350 L N 4.551 125.619 121.223 -0.258 0.000 2.540 350 L HA -0.022 4.319 4.340 0.003 0.000 0.276 350 L C -0.681 176.403 176.870 0.356 0.000 1.212 350 L CA 0.569 55.407 54.840 -0.004 0.000 0.893 350 L CB -0.181 41.732 42.059 -0.243 0.000 1.138 350 L HN 0.680 nan 8.230 nan 0.000 0.491 351 Y N 4.406 124.926 120.300 0.366 0.000 2.986 351 Y HA 0.399 4.951 4.550 0.003 0.000 0.266 351 Y C -0.534 175.529 175.900 0.271 0.000 1.419 351 Y CA -0.634 57.693 58.100 0.378 0.000 1.147 351 Y CB -0.127 38.714 38.460 0.636 0.000 1.106 351 Y HN 0.473 nan 8.280 nan 0.000 0.678 352 Y N 1.068 121.489 120.300 0.202 0.000 2.335 352 Y HA 0.423 4.974 4.550 0.002 0.000 0.323 352 Y C -0.729 175.237 175.900 0.109 0.000 1.224 352 Y CA -0.158 58.011 58.100 0.114 0.000 1.241 352 Y CB 0.727 39.233 38.460 0.077 0.000 1.235 352 Y HN 0.291 nan 8.280 nan 0.000 0.492 353 Y N -1.143 119.422 120.300 0.442 0.000 2.725 353 Y HA 0.905 5.456 4.550 0.003 0.000 0.333 353 Y C -1.591 174.545 175.900 0.393 0.000 1.242 353 Y CA -2.035 56.165 58.100 0.168 0.000 1.059 353 Y CB 0.936 39.467 38.460 0.119 0.000 1.306 353 Y HN 0.720 nan 8.280 nan 0.000 0.454 354 A N 0.694 123.815 122.820 0.502 0.000 2.599 354 A HA 0.726 5.048 4.320 0.003 0.000 0.294 354 A C -1.260 176.318 177.584 -0.009 0.000 1.055 354 A CA -0.039 52.027 52.037 0.048 0.000 0.683 354 A CB 1.394 20.674 19.000 0.467 0.000 1.278 354 A HN 1.437 nan 8.150 nan 0.000 0.412 355 T N -0.454 113.949 114.554 -0.251 0.000 2.840 355 T HA 0.512 4.863 4.350 0.003 0.000 0.317 355 T C -1.048 173.385 174.700 -0.445 0.000 1.401 355 T CA 0.358 62.342 62.100 -0.194 0.000 1.028 355 T CB 1.457 70.250 68.868 -0.124 0.000 1.317 355 T HN 0.987 nan 8.240 nan 0.000 0.495 356 D N 1.585 121.625 120.400 -0.600 0.000 2.340 356 D HA 0.283 4.924 4.640 0.003 0.000 0.217 356 D C 1.820 177.836 176.300 -0.473 0.000 1.081 356 D CA 0.461 53.738 54.000 -1.204 0.000 0.842 356 D CB -0.232 40.069 40.800 -0.831 0.000 0.934 356 D HN 0.565 nan 8.370 nan 0.000 0.511 357 A N 1.630 124.333 122.820 -0.196 0.000 1.997 357 A HA -0.239 4.083 4.320 0.003 0.000 0.221 357 A C 1.603 179.273 177.584 0.143 0.000 1.172 357 A CA 2.062 54.098 52.037 -0.002 0.000 0.645 357 A CB -0.460 18.552 19.000 0.019 0.000 0.813 357 A HN 0.432 nan 8.150 nan 0.000 0.454 358 D N -2.890 117.637 120.400 0.212 0.000 2.479 358 D HA 0.112 4.753 4.640 0.003 0.000 0.218 358 D C 0.868 177.499 176.300 0.550 0.000 1.177 358 D CA -0.491 53.755 54.000 0.411 0.000 0.830 358 D CB -1.168 39.776 40.800 0.241 0.000 1.014 358 D HN 0.499 nan 8.370 nan 0.000 0.503 359 F N 0.612 120.661 119.950 0.166 0.000 2.641 359 F HA -0.047 4.482 4.527 0.003 0.000 0.298 359 F C 2.338 178.159 175.800 0.034 0.000 1.146 359 F CA 0.244 58.296 58.000 0.087 0.000 1.464 359 F CB 0.220 39.255 39.000 0.058 0.000 1.101 359 F HN 0.129 nan 8.300 nan 0.000 0.585 360 Q N 0.126 120.041 119.800 0.192 0.000 2.302 360 Q HA -0.025 4.316 4.340 0.003 0.000 0.202 360 Q C -0.118 175.692 176.000 -0.317 0.000 0.936 360 Q CA 0.417 56.134 55.803 -0.143 0.000 0.886 360 Q CB 0.286 28.809 28.738 -0.359 0.000 0.986 360 Q HN 0.194 nan 8.270 nan 0.000 0.487 361 F N -0.552 119.433 119.950 0.058 0.000 2.397 361 F HA 0.354 4.883 4.527 0.003 0.000 0.331 361 F C 1.244 177.045 175.800 0.002 0.000 1.090 361 F CA -0.050 57.965 58.000 0.026 0.000 1.065 361 F CB 1.029 40.043 39.000 0.024 0.000 1.184 361 F HN -0.194 nan 8.300 nan 0.000 0.499 362 K N 0.600 121.087 120.400 0.145 0.000 2.044 362 K HA 0.134 4.456 4.320 0.003 0.000 0.204 362 K C 0.568 177.197 176.600 0.048 0.000 1.049 362 K CA 1.386 57.708 56.287 0.058 0.000 0.945 362 K CB -1.463 31.057 32.500 0.033 0.000 0.724 362 K HN 0.825 nan 8.250 nan 0.000 0.440 363 D N 0.448 120.897 120.400 0.080 0.000 2.359 363 D HA 0.387 5.029 4.640 0.003 0.000 0.230 363 D C 0.880 177.169 176.300 -0.017 0.000 1.118 363 D CA -0.100 53.926 54.000 0.045 0.000 0.844 363 D CB 0.767 41.615 40.800 0.080 0.000 1.059 363 D HN 0.428 nan 8.370 nan 0.000 0.493 364 R N 1.099 121.512 120.500 -0.145 0.000 2.133 364 R HA -0.146 4.196 4.340 0.003 0.000 0.247 364 R C 0.623 176.630 176.300 -0.489 0.000 1.151 364 R CA 1.802 57.678 56.100 -0.373 0.000 0.971 364 R CB -0.265 29.654 30.300 -0.636 0.000 0.866 364 R HN 0.624 nan 8.270 nan 0.000 0.447 365 F N 0.884 120.816 119.950 -0.031 0.000 2.773 365 F HA 0.104 4.633 4.527 0.003 0.000 0.304 365 F C 0.496 176.270 175.800 -0.043 0.000 1.129 365 F CA -0.536 57.443 58.000 -0.035 0.000 1.378 365 F CB -0.039 38.946 39.000 -0.025 0.000 1.095 365 F HN -0.006 nan 8.300 nan 0.000 0.565 366 D N 2.952 123.377 120.400 0.043 0.000 2.450 366 D HA -0.027 4.615 4.640 0.003 0.000 0.247 366 D C -1.348 174.909 176.300 -0.071 0.000 1.162 366 D CA -1.972 52.033 54.000 0.009 0.000 0.879 366 D CB 1.200 42.007 40.800 0.011 0.000 1.163 366 D HN 0.007 nan 8.370 nan 0.000 0.472 367 P HA -0.177 nan 4.420 nan 0.000 0.220 367 P C 0.844 178.058 177.300 -0.143 0.000 1.144 367 P CA 1.208 64.275 63.100 -0.056 0.000 0.800 367 P CB 0.397 32.088 31.700 -0.014 0.000 0.772 368 K N -0.318 119.946 120.400 -0.226 0.000 2.076 368 K HA 0.054 4.376 4.320 0.003 0.000 0.204 368 K C 2.345 178.404 176.600 -0.901 0.000 1.051 368 K CA 1.079 57.134 56.287 -0.387 0.000 0.949 368 K CB -0.396 31.994 32.500 -0.184 0.000 0.726 368 K HN 0.008 nan 8.250 nan 0.000 0.443 369 A N 1.110 123.228 122.820 -1.170 0.000 1.902 369 A HA -0.145 4.176 4.320 0.003 0.000 0.217 369 A C 2.198 179.518 177.584 -0.440 0.000 1.181 369 A CA 1.977 53.354 52.037 -1.099 0.000 0.623 369 A CB -0.952 17.718 19.000 -0.551 0.000 0.818 369 A HN 0.224 nan 8.150 nan 0.000 0.443 370 T N -0.292 114.090 114.554 -0.287 0.000 2.684 370 T HA -0.166 4.186 4.350 0.003 0.000 0.267 370 T C 1.998 176.638 174.700 -0.101 0.000 1.036 370 T CA 1.687 63.706 62.100 -0.135 0.000 1.148 370 T CB -0.194 68.636 68.868 -0.064 0.000 0.863 370 T HN 0.584 nan 8.240 nan 0.000 0.436 371 K N 0.976 121.300 120.400 -0.126 0.000 2.026 371 K HA -0.056 4.265 4.320 0.003 0.000 0.208 371 K C 2.547 179.115 176.600 -0.054 0.000 1.048 371 K CA 1.280 57.523 56.287 -0.072 0.000 0.929 371 K CB -0.336 32.124 32.500 -0.065 0.000 0.713 371 K HN 0.284 nan 8.250 nan 0.000 0.439 372 A N 1.751 124.518 122.820 -0.089 0.000 1.902 372 A HA -0.160 4.161 4.320 0.003 0.000 0.217 372 A C 2.136 179.728 177.584 0.013 0.000 1.181 372 A CA 1.211 53.244 52.037 -0.006 0.000 0.623 372 A CB -0.636 18.401 19.000 0.062 0.000 0.818 372 A HN 0.422 nan 8.150 nan 0.000 0.443 373 L N -0.557 120.667 121.223 0.001 0.000 2.056 373 L HA -0.175 4.166 4.340 0.003 0.000 0.207 373 L C 2.588 179.490 176.870 0.054 0.000 1.078 373 L CA 2.318 57.188 54.840 0.050 0.000 0.749 373 L CB -0.443 41.661 42.059 0.075 0.000 0.901 373 L HN 0.556 nan 8.230 nan 0.000 0.433 374 K N -0.824 119.599 120.400 0.039 0.000 2.057 374 K HA -0.186 4.135 4.320 0.003 0.000 0.207 374 K C 1.802 178.424 176.600 0.036 0.000 1.049 374 K CA 2.021 58.341 56.287 0.054 0.000 0.931 374 K CB -0.028 32.492 32.500 0.034 0.000 0.714 374 K HN 0.271 nan 8.250 nan 0.000 0.440 375 T N 0.550 115.112 114.554 0.014 0.000 2.788 375 T HA -0.120 4.232 4.350 0.003 0.000 0.268 375 T C 1.818 176.512 174.700 -0.010 0.000 1.044 375 T CA 1.369 63.468 62.100 -0.001 0.000 1.139 375 T CB -0.174 68.694 68.868 -0.001 0.000 0.867 375 T HN 0.203 nan 8.240 nan 0.000 0.454 376 R N 1.030 121.528 120.500 -0.003 0.000 2.073 376 R HA 0.177 4.519 4.340 0.003 0.000 0.229 376 R C 2.247 178.511 176.300 -0.059 0.000 1.120 376 R CA 1.165 57.254 56.100 -0.018 0.000 0.967 376 R CB -0.937 29.359 30.300 -0.007 0.000 0.862 376 R HN 0.370 nan 8.270 nan 0.000 0.436 377 L N -0.744 120.446 121.223 -0.055 0.000 2.046 377 L HA -0.236 4.105 4.340 0.003 0.000 0.208 377 L C 2.457 179.195 176.870 -0.220 0.000 1.077 377 L CA 1.358 56.105 54.840 -0.155 0.000 0.747 377 L CB -0.553 41.522 42.059 0.027 0.000 0.896 377 L HN 0.282 nan 8.230 nan 0.000 0.432 378 C N 0.034 119.295 119.300 -0.066 0.000 2.411 378 C HA -0.145 4.316 4.460 0.003 0.000 0.279 378 C C 2.631 177.563 174.990 -0.098 0.000 1.288 378 C CA 0.746 59.731 59.018 -0.056 0.000 1.764 378 C CB -0.756 26.978 27.740 -0.009 0.000 1.974 378 C HN 0.519 nan 8.230 nan 0.000 0.498 379 E N 0.515 120.662 120.200 -0.090 0.000 2.016 379 E HA -0.122 4.229 4.350 0.003 0.000 0.190 379 E C 2.154 178.709 176.600 -0.075 0.000 0.985 379 E CA 0.963 57.330 56.400 -0.055 0.000 0.802 379 E CB -0.225 29.456 29.700 -0.033 0.000 0.762 379 E HN 0.576 nan 8.360 nan 0.000 0.448 380 L N 0.963 122.097 121.223 -0.147 0.000 2.012 380 L HA -0.193 4.148 4.340 0.003 0.000 0.210 380 L C 2.368 178.881 176.870 -0.595 0.000 1.073 380 L CA 0.694 55.385 54.840 -0.249 0.000 0.748 380 L CB -0.390 41.560 42.059 -0.180 0.000 0.891 380 L HN 0.232 nan 8.230 nan 0.000 0.431 381 I N -1.310 118.901 120.570 -0.598 0.000 2.676 381 I HA -0.257 3.915 4.170 0.003 0.000 0.259 381 I C 2.349 178.284 176.117 -0.304 0.000 1.194 381 I CA 1.228 62.143 61.300 -0.641 0.000 1.473 381 I CB -1.154 36.221 38.000 -1.042 0.000 1.096 381 I HN 0.258 nan 8.210 nan 0.000 0.443 382 Y N 2.312 122.423 120.300 -0.316 0.000 2.263 382 Y HA -0.201 4.351 4.550 0.003 0.000 0.292 382 Y C 2.131 177.879 175.900 -0.252 0.000 1.130 382 Y CA 1.548 59.523 58.100 -0.209 0.000 1.179 382 Y CB -0.099 38.274 38.460 -0.145 0.000 0.998 382 Y HN 0.145 nan 8.280 nan 0.000 0.532 383 D N -0.185 120.085 120.400 -0.218 0.000 2.183 383 D HA -0.091 4.550 4.640 0.003 0.000 0.203 383 D C 2.246 178.316 176.300 -0.383 0.000 0.969 383 D CA 1.209 55.053 54.000 -0.260 0.000 0.842 383 D CB -0.431 40.317 40.800 -0.086 0.000 0.957 383 D HN 0.440 nan 8.370 nan 0.000 0.484 384 A N 0.170 122.647 122.820 -0.572 0.000 1.902 384 A HA -0.187 4.135 4.320 0.003 0.000 0.217 384 A C 2.452 179.574 177.584 -0.769 0.000 1.181 384 A CA 1.207 52.895 52.037 -0.580 0.000 0.623 384 A CB -0.888 17.749 19.000 -0.606 0.000 0.818 384 A HN 0.349 nan 8.150 nan 0.000 0.443 385 C N -0.806 118.063 119.300 -0.718 0.000 2.440 385 C HA -0.012 4.449 4.460 0.003 0.000 0.278 385 C C 2.533 177.080 174.990 -0.739 0.000 1.295 385 C CA 0.785 59.272 59.018 -0.887 0.000 1.738 385 C CB -1.316 26.089 27.740 -0.559 0.000 1.987 385 C HN 0.622 nan 8.230 nan 0.000 0.492 386 I N 0.498 120.707 120.570 -0.602 0.000 2.252 386 I HA -0.186 3.985 4.170 0.003 0.000 0.245 386 I C 2.328 178.214 176.117 -0.386 0.000 1.102 386 I CA 1.517 62.537 61.300 -0.466 0.000 1.385 386 I CB -0.310 37.447 38.000 -0.406 0.000 1.064 386 I HN 0.305 nan 8.210 nan 0.000 0.414 387 L N 0.283 121.279 121.223 -0.379 0.000 2.093 387 L HA -0.146 4.196 4.340 0.003 0.000 0.208 387 L C 2.769 179.457 176.870 -0.304 0.000 1.085 387 L CA 1.206 55.899 54.840 -0.245 0.000 0.755 387 L CB -0.630 41.310 42.059 -0.198 0.000 0.904 387 L HN 0.211 nan 8.230 nan 0.000 0.435 388 A N -0.007 122.358 122.820 -0.759 0.000 1.898 388 A HA -0.226 4.096 4.320 0.003 0.000 0.216 388 A C 2.393 179.614 177.584 -0.606 0.000 1.181 388 A CA 1.775 53.201 52.037 -1.019 0.000 0.620 388 A CB -0.376 17.557 19.000 -1.780 0.000 0.819 388 A HN 0.319 nan 8.150 nan 0.000 0.442 389 K N -0.303 119.771 120.400 -0.544 0.000 2.057 389 K HA -0.164 4.157 4.320 0.003 0.000 0.206 389 K C 1.394 177.845 176.600 -0.248 0.000 1.050 389 K CA 1.545 57.611 56.287 -0.369 0.000 0.935 389 K CB -0.205 32.091 32.500 -0.340 0.000 0.715 389 K HN 0.378 nan 8.250 nan 0.000 0.439 390 N N 0.630 119.200 118.700 -0.217 0.000 2.381 390 N HA -0.105 4.637 4.740 0.003 0.000 0.182 390 N C 1.026 176.494 175.510 -0.070 0.000 1.025 390 N CA 1.090 54.067 53.050 -0.121 0.000 0.888 390 N CB -0.070 38.363 38.487 -0.090 0.000 0.965 390 N HN 0.274 nan 8.380 nan 0.000 0.438 391 A N 0.352 123.114 122.820 -0.096 0.000 2.337 391 A HA 0.128 4.450 4.320 0.003 0.000 0.227 391 A C 0.221 177.763 177.584 -0.070 0.000 1.259 391 A CA -0.218 51.806 52.037 -0.023 0.000 0.870 391 A CB -0.147 18.821 19.000 -0.054 0.000 0.927 391 A HN 0.205 nan 8.150 nan 0.000 0.497 392 N N -0.985 117.645 118.700 -0.116 0.000 2.815 392 N HA -0.111 4.631 4.740 0.003 0.000 0.249 392 N C -0.418 174.992 175.510 -0.168 0.000 1.114 392 N CA 0.928 53.907 53.050 -0.119 0.000 0.717 392 N CB -1.301 37.148 38.487 -0.064 0.000 1.074 392 N HN 0.386 nan 8.380 nan 0.000 0.555 393 M N 0.472 119.927 119.600 -0.242 0.000 2.235 393 M HA 0.167 4.648 4.480 0.003 0.000 0.351 393 M C 1.326 177.459 176.300 -0.278 0.000 1.178 393 M CA 0.187 55.320 55.300 -0.279 0.000 1.143 393 M CB 0.566 32.939 32.600 -0.379 0.000 1.530 393 M HN -0.075 nan 8.290 nan 0.000 0.461 394 D N 0.820 121.051 120.400 -0.281 0.000 2.355 394 D HA 0.141 4.783 4.640 0.003 0.000 0.206 394 D C 0.014 176.152 176.300 -0.271 0.000 1.010 394 D CA 0.601 54.433 54.000 -0.280 0.000 0.875 394 D CB 1.073 41.677 40.800 -0.327 0.000 0.966 394 D HN 0.340 nan 8.370 nan 0.000 0.512 395 V N 0.106 119.858 119.914 -0.271 0.000 3.120 395 V HA 0.448 4.569 4.120 0.003 0.000 0.303 395 V C -2.109 173.902 176.094 -0.139 0.000 1.238 395 V CA -0.899 61.276 62.300 -0.209 0.000 1.008 395 V CB 2.804 34.495 31.823 -0.221 0.000 1.064 395 V HN -0.176 nan 8.190 nan 0.000 0.434 396 F N 4.772 124.533 119.950 -0.314 0.000 2.449 396 F HA 0.608 5.136 4.527 0.002 0.000 0.342 396 F C 0.056 175.784 175.800 -0.120 0.000 1.127 396 F CA -0.938 56.888 58.000 -0.289 0.000 0.975 396 F CB 1.506 40.301 39.000 -0.341 0.000 1.146 396 F HN 0.637 nan 8.300 nan 0.000 0.444 397 N N 3.488 121.991 118.700 -0.329 0.000 2.443 397 N HA 0.807 5.549 4.740 0.003 0.000 0.295 397 N C -1.368 173.995 175.510 -0.244 0.000 1.076 397 N CA -0.631 52.255 53.050 -0.274 0.000 0.919 397 N CB 1.637 39.813 38.487 -0.518 0.000 1.176 397 N HN 0.652 nan 8.380 nan 0.000 0.487 398 A N 1.861 124.630 122.820 -0.084 0.000 2.566 398 A HA 0.511 4.832 4.320 0.003 0.000 0.297 398 A C -1.147 176.387 177.584 -0.084 0.000 1.059 398 A CA -0.586 51.383 52.037 -0.114 0.000 0.691 398 A CB 0.903 19.706 19.000 -0.329 0.000 1.282 398 A HN 0.519 nan 8.150 nan 0.000 0.401 399 L N 0.472 121.661 121.223 -0.057 0.000 2.448 399 L HA 0.525 4.866 4.340 0.003 0.000 0.258 399 L C 1.694 178.477 176.870 -0.144 0.000 1.104 399 L CA -0.103 54.673 54.840 -0.106 0.000 0.800 399 L CB 1.482 43.505 42.059 -0.060 0.000 1.241 399 L HN 0.915 nan 8.230 nan 0.000 0.472 400 T N -3.656 110.813 114.554 -0.141 0.000 3.324 400 T HA 0.107 4.459 4.350 0.003 0.000 0.250 400 T C 0.608 175.227 174.700 -0.136 0.000 1.059 400 T CA -0.293 61.716 62.100 -0.150 0.000 0.951 400 T CB -0.554 68.253 68.868 -0.103 0.000 1.030 400 T HN 0.573 nan 8.240 nan 0.000 0.576 401 S N 0.533 116.152 115.700 -0.135 0.000 2.652 401 S HA 0.484 4.955 4.470 0.003 0.000 0.267 401 S C 0.441 174.931 174.600 -0.183 0.000 1.201 401 S CA -0.802 57.284 58.200 -0.190 0.000 0.996 401 S CB 0.529 63.604 63.200 -0.209 0.000 1.054 401 S HN 0.611 nan 8.310 nan 0.000 0.561 402 Q N -0.283 119.301 119.800 -0.359 0.000 1.362 402 Q HA -0.219 4.123 4.340 0.003 0.000 0.377 402 Q C -0.455 175.632 176.000 0.146 0.000 0.972 402 Q CA 1.624 57.179 55.803 -0.413 0.000 0.658 402 Q CB -1.088 27.487 28.738 -0.271 0.000 4.537 402 Q HN 0.845 nan 8.270 nan 0.000 0.581 403 D N 0.000 120.667 120.400 0.445 0.000 2.358 403 D HA 0.143 4.785 4.640 0.003 0.000 0.224 403 D C 0.556 176.925 176.300 0.114 0.000 1.123 403 D CA 0.122 54.344 54.000 0.371 0.000 0.833 403 D CB -0.432 40.693 40.800 0.541 0.000 0.946 403 D HN 0.303 nan 8.370 nan 0.000 0.505 404 N N 0.193 118.855 118.700 -0.063 0.000 2.137 404 N HA -0.167 4.574 4.740 0.003 0.000 0.190 404 N C 1.782 176.684 175.510 -1.014 0.000 1.017 404 N CA 1.627 54.201 53.050 -0.793 0.000 0.859 404 N CB -0.004 38.195 38.487 -0.481 0.000 1.002 404 N HN 0.225 nan 8.380 nan 0.000 0.428 405 T N -0.418 113.868 114.554 -0.447 0.000 3.025 405 T HA -0.033 4.319 4.350 0.003 0.000 0.270 405 T C 1.781 176.331 174.700 -0.250 0.000 1.126 405 T CA 0.557 62.468 62.100 -0.314 0.000 1.105 405 T CB -0.335 68.449 68.868 -0.140 0.000 0.884 405 T HN 0.185 nan 8.240 nan 0.000 0.522 406 L N -0.180 120.902 121.223 -0.234 0.000 2.217 406 L HA 0.150 4.491 4.340 0.003 0.000 0.211 406 L C 2.201 179.065 176.870 -0.010 0.000 1.107 406 L CA 1.197 55.998 54.840 -0.065 0.000 0.783 406 L CB -0.359 41.726 42.059 0.044 0.000 0.919 406 L HN 0.491 nan 8.230 nan 0.000 0.442 407 F N -4.696 115.228 119.950 -0.043 0.000 2.740 407 F HA 0.244 4.772 4.527 0.003 0.000 0.304 407 F C 1.699 177.481 175.800 -0.029 0.000 1.098 407 F CA -0.411 57.561 58.000 -0.046 0.000 1.258 407 F CB -0.652 38.298 39.000 -0.082 0.000 1.061 407 F HN -0.285 nan 8.300 nan 0.000 0.598 408 L N 1.974 123.006 121.223 -0.318 0.000 1.976 408 L HA -0.266 4.076 4.340 0.003 0.000 0.223 408 L C 2.077 179.055 176.870 0.180 0.000 1.081 408 L CA 2.030 56.791 54.840 -0.131 0.000 0.784 408 L CB -1.191 40.675 42.059 -0.323 0.000 0.896 408 L HN 0.226 nan 8.230 nan 0.000 0.438 409 D N -0.760 119.687 120.400 0.078 0.000 2.117 409 D HA -0.159 4.483 4.640 0.003 0.000 0.198 409 D C 1.745 178.118 176.300 0.122 0.000 0.982 409 D CA 1.312 55.372 54.000 0.099 0.000 0.828 409 D CB -0.192 40.635 40.800 0.045 0.000 0.967 409 D HN 0.392 nan 8.370 nan 0.000 0.464 410 D N 0.410 120.881 120.400 0.117 0.000 2.178 410 D HA -0.074 4.567 4.640 0.003 0.000 0.201 410 D C 1.809 178.190 176.300 0.135 0.000 0.980 410 D CA 0.420 54.479 54.000 0.098 0.000 0.842 410 D CB -0.054 40.792 40.800 0.075 0.000 0.948 410 D HN 0.271 nan 8.370 nan 0.000 0.472 411 L N -0.115 121.264 121.223 0.261 0.000 2.653 411 L HA 0.149 4.491 4.340 0.003 0.000 0.231 411 L C 0.197 177.202 176.870 0.224 0.000 1.153 411 L CA -0.013 55.014 54.840 0.311 0.000 0.933 411 L CB -0.100 42.273 42.059 0.523 0.000 1.175 411 L HN -0.075 nan 8.230 nan 0.000 0.473 412 K N -0.791 119.719 120.400 0.184 0.000 3.192 412 K HA -0.203 4.119 4.320 0.003 0.000 0.278 412 K C -0.502 176.116 176.600 0.030 0.000 1.164 412 K CA 0.390 56.723 56.287 0.077 0.000 0.816 412 K CB -2.039 30.461 32.500 0.000 0.000 1.256 412 K HN 0.054 nan 8.250 nan 0.000 0.497 413 F N 1.769 121.754 119.950 0.059 0.000 2.434 413 F HA 0.239 4.767 4.527 0.003 0.000 0.358 413 F C 1.651 177.455 175.800 0.008 0.000 1.136 413 F CA 0.165 58.185 58.000 0.033 0.000 1.157 413 F CB 0.794 39.806 39.000 0.020 0.000 1.167 413 F HN 0.114 nan 8.300 nan 0.000 0.539 414 G N 4.339 113.210 108.800 0.119 0.000 2.467 414 G HA2 0.374 4.336 3.960 0.003 0.000 0.257 414 G HA3 0.374 4.336 3.960 0.003 0.000 0.257 414 G C -2.783 172.163 174.900 0.077 0.000 1.227 414 G CA -1.516 43.640 45.100 0.092 0.000 0.835 414 G HN 0.294 nan 8.290 nan 0.000 0.556 415 P HA 0.149 nan 4.420 nan 0.000 0.262 415 P C 0.635 177.960 177.300 0.041 0.000 1.199 415 P CA 0.306 63.420 63.100 0.022 0.000 0.763 415 P CB 0.887 32.607 31.700 0.034 0.000 0.790 416 G N 2.210 111.003 108.800 -0.011 0.000 2.502 416 G HA2 0.108 4.070 3.960 0.003 0.000 0.305 416 G HA3 0.108 4.070 3.960 0.003 0.000 0.305 416 G C 0.350 175.249 174.900 -0.001 0.000 1.190 416 G CA -0.420 44.742 45.100 0.103 0.000 0.933 416 G HN 0.325 nan 8.290 nan 0.000 0.503 417 D N -0.286 120.145 120.400 0.051 0.000 2.348 417 D HA 0.073 4.714 4.640 0.003 0.000 0.211 417 D C 1.464 177.774 176.300 0.018 0.000 0.998 417 D CA 0.461 54.479 54.000 0.030 0.000 0.873 417 D CB 0.496 41.332 40.800 0.060 0.000 0.925 417 D HN 0.378 nan 8.370 nan 0.000 0.524 418 G N -0.328 108.490 108.800 0.029 0.000 2.462 418 G HA2 0.513 4.474 3.960 0.003 0.000 0.319 418 G HA3 0.513 4.474 3.960 0.003 0.000 0.319 418 G C -0.936 173.971 174.900 0.012 0.000 1.171 418 G CA -0.407 44.801 45.100 0.181 0.000 0.920 418 G HN -0.096 nan 8.290 nan 0.000 0.499 419 F N -1.001 119.165 119.950 0.360 0.000 2.588 419 F HA 0.593 5.121 4.527 0.003 0.000 0.314 419 F C -0.382 175.495 175.800 0.128 0.000 1.069 419 F CA -0.889 57.209 58.000 0.163 0.000 0.931 419 F CB 2.596 41.664 39.000 0.112 0.000 1.260 419 F HN 0.357 nan 8.300 nan 0.000 0.465 420 L N 2.539 123.831 121.223 0.115 0.000 2.376 420 L HA 0.541 4.882 4.340 0.003 0.000 0.275 420 L C -1.296 175.575 176.870 0.002 0.000 0.987 420 L CA -0.537 54.305 54.840 0.003 0.000 0.828 420 L CB 1.386 43.292 42.059 -0.254 0.000 1.249 420 L HN 0.553 nan 8.230 nan 0.000 0.409 421 N N 4.457 123.113 118.700 -0.073 0.000 2.456 421 N HA 0.559 5.301 4.740 0.003 0.000 0.288 421 N C -1.420 173.726 175.510 -0.608 0.000 1.059 421 N CA -0.219 52.687 53.050 -0.241 0.000 0.946 421 N CB 0.967 39.300 38.487 -0.258 0.000 1.150 421 N HN 0.319 nan 8.380 nan 0.000 0.479 422 F N 1.972 121.558 119.950 -0.606 0.000 2.421 422 F HA 0.453 4.982 4.527 0.003 0.000 0.337 422 F C -0.336 174.982 175.800 -0.803 0.000 1.105 422 F CA -0.449 57.246 58.000 -0.508 0.000 1.049 422 F CB 0.607 39.451 39.000 -0.261 0.000 1.139 422 F HN 0.366 nan 8.300 nan 0.000 0.479 423 Y N 2.167 122.270 120.300 -0.328 0.000 2.576 423 Y HA 0.711 5.262 4.550 0.003 0.000 0.346 423 Y C -0.800 174.884 175.900 -0.360 0.000 1.018 423 Y CA -1.233 56.540 58.100 -0.544 0.000 1.050 423 Y CB 1.890 39.572 38.460 -1.297 0.000 1.280 423 Y HN 0.251 nan 8.280 nan 0.000 0.474 424 L N 2.625 123.893 121.223 0.075 0.000 2.372 424 L HA 0.363 4.705 4.340 0.003 0.000 0.274 424 L C -1.158 175.975 176.870 0.439 0.000 0.988 424 L CA -0.597 54.400 54.840 0.261 0.000 0.833 424 L CB 1.468 43.667 42.059 0.234 0.000 1.236 424 L HN 0.524 nan 8.230 nan 0.000 0.410 425 F N 4.340 124.568 119.950 0.463 0.000 2.456 425 F HA 0.137 4.666 4.527 0.003 0.000 0.358 425 F C 1.491 177.516 175.800 0.375 0.000 1.095 425 F CA 0.431 58.683 58.000 0.420 0.000 1.216 425 F CB 0.302 39.501 39.000 0.333 0.000 1.125 425 F HN 0.740 nan 8.300 nan 0.000 0.549 426 N N 4.162 122.677 118.700 -0.308 0.000 2.725 426 N HA -0.324 4.417 4.740 0.003 0.000 0.249 426 N C -1.596 174.123 175.510 0.348 0.000 1.103 426 N CA 0.433 53.429 53.050 -0.091 0.000 0.707 426 N CB -0.970 37.488 38.487 -0.048 0.000 1.043 426 N HN 0.651 nan 8.380 nan 0.000 0.553 427 Y N 0.186 120.567 120.300 0.136 0.000 2.401 427 Y HA 0.352 4.904 4.550 0.003 0.000 0.330 427 Y C -0.671 175.251 175.900 0.036 0.000 1.071 427 Y CA -0.906 57.263 58.100 0.115 0.000 1.049 427 Y CB 1.054 39.578 38.460 0.106 0.000 1.239 427 Y HN 0.092 nan 8.280 nan 0.000 0.437 428 R N 4.421 124.737 120.500 -0.307 0.000 2.207 428 R HA 0.860 5.202 4.340 0.003 0.000 0.334 428 R C -1.547 174.662 176.300 -0.151 0.000 1.013 428 R CA -0.247 55.748 56.100 -0.175 0.000 0.858 428 R CB 0.502 30.687 30.300 -0.192 0.000 1.094 428 R HN 0.718 nan 8.270 nan 0.000 0.457 429 A N 4.391 127.226 122.820 0.025 0.000 2.475 429 A HA 0.408 4.730 4.320 0.003 0.000 0.301 429 A C -0.987 176.617 177.584 0.033 0.000 1.059 429 A CA -0.966 51.117 52.037 0.077 0.000 0.710 429 A CB 1.323 20.453 19.000 0.217 0.000 1.288 429 A HN 0.755 nan 8.150 nan 0.000 0.408 430 K N 1.900 122.313 120.400 0.022 0.000 2.336 430 K HA 0.270 4.591 4.320 0.003 0.000 0.262 430 K C -2.254 174.347 176.600 0.003 0.000 0.992 430 K CA -1.045 55.246 56.287 0.006 0.000 0.927 430 K CB 0.132 32.633 32.500 0.002 0.000 0.956 430 K HN 0.519 nan 8.250 nan 0.000 0.495 431 P HA 0.032 nan 4.420 nan 0.000 0.268 431 P C -0.676 176.609 177.300 -0.026 0.000 1.204 431 P CA 0.534 63.623 63.100 -0.019 0.000 0.768 431 P CB 0.414 32.104 31.700 -0.017 0.000 0.842 432 I N 2.345 122.889 120.570 -0.044 0.000 2.406 432 I HA 0.168 4.339 4.170 0.003 0.000 0.290 432 I C 0.996 177.069 176.117 -0.074 0.000 0.999 432 I CA -0.795 60.473 61.300 -0.053 0.000 1.124 432 I CB 1.649 39.605 38.000 -0.073 0.000 1.289 432 I HN 0.305 nan 8.210 nan 0.000 0.441 433 T N 1.824 116.347 114.554 -0.050 0.000 2.891 433 T HA 0.016 4.367 4.350 0.003 0.000 0.296 433 T C 1.089 175.738 174.700 -0.085 0.000 1.025 433 T CA -0.090 61.980 62.100 -0.050 0.000 1.149 433 T CB 0.818 69.674 68.868 -0.020 0.000 1.007 433 T HN 0.904 nan 8.240 nan 0.000 0.528 434 G N 0.459 109.212 108.800 -0.078 0.000 3.159 434 G HA2 0.481 4.442 3.960 0.003 0.000 0.232 434 G HA3 0.481 4.442 3.960 0.003 0.000 0.232 434 G C 1.092 175.952 174.900 -0.067 0.000 1.116 434 G CA -0.083 44.956 45.100 -0.103 0.000 0.767 434 G HN 1.838 nan 8.290 nan 0.000 0.547 435 G N -0.273 108.503 108.800 -0.040 0.000 2.137 435 G HA2 -0.226 3.736 3.960 0.003 0.000 0.237 435 G HA3 -0.226 3.736 3.960 0.003 0.000 0.237 435 G C 0.058 174.950 174.900 -0.013 0.000 1.002 435 G CA 0.278 45.360 45.100 -0.029 0.000 0.702 435 G HN 0.495 nan 8.290 nan 0.000 0.515 436 L N -0.457 120.768 121.223 0.004 0.000 2.354 436 L HA 0.498 4.840 4.340 0.003 0.000 0.269 436 L C 0.405 177.284 176.870 0.014 0.000 1.005 436 L CA -1.093 53.765 54.840 0.030 0.000 0.819 436 L CB 1.827 43.931 42.059 0.075 0.000 1.311 436 L HN 0.155 nan 8.230 nan 0.000 0.423 437 N N 1.641 120.353 118.700 0.021 0.000 2.434 437 N HA 0.259 5.001 4.740 0.003 0.000 0.266 437 N C -1.886 173.628 175.510 0.007 0.000 1.223 437 N CA -1.237 51.818 53.050 0.008 0.000 0.972 437 N CB 1.039 39.532 38.487 0.011 0.000 1.207 437 N HN 0.357 nan 8.380 nan 0.000 0.525 438 P HA -0.155 nan 4.420 nan 0.000 0.219 438 P C 0.133 177.428 177.300 -0.008 0.000 1.146 438 P CA 1.176 64.268 63.100 -0.013 0.000 0.808 438 P CB 0.046 31.737 31.700 -0.014 0.000 0.779 439 D N -2.328 118.078 120.400 0.010 0.000 2.319 439 D HA -0.038 4.604 4.640 0.003 0.000 0.230 439 D C 0.255 176.588 176.300 0.055 0.000 1.094 439 D CA -0.141 53.873 54.000 0.023 0.000 0.856 439 D CB -0.991 39.825 40.800 0.025 0.000 0.915 439 D HN -0.028 nan 8.370 nan 0.000 0.517 440 N N -0.633 118.107 118.700 0.066 0.000 2.948 440 N HA -0.167 4.574 4.740 0.003 0.000 0.239 440 N C -0.270 175.329 175.510 0.149 0.000 0.954 440 N CA 1.095 54.239 53.050 0.157 0.000 0.941 440 N CB -1.877 36.767 38.487 0.262 0.000 1.101 440 N HN 0.566 nan 8.380 nan 0.000 0.579 441 S N 0.181 115.931 115.700 0.084 0.000 2.645 441 S HA 0.437 4.908 4.470 0.003 0.000 0.266 441 S C 0.325 174.949 174.600 0.040 0.000 1.258 441 S CA -0.712 57.523 58.200 0.058 0.000 0.990 441 S CB 1.345 64.568 63.200 0.039 0.000 0.967 441 S HN 0.133 nan 8.310 nan 0.000 0.556 442 N N 2.299 121.009 118.700 0.016 0.000 2.468 442 N HA 0.096 4.838 4.740 0.003 0.000 0.265 442 N C -0.847 174.658 175.510 -0.009 0.000 1.199 442 N CA 0.105 53.149 53.050 -0.009 0.000 0.928 442 N CB 0.286 38.749 38.487 -0.041 0.000 1.059 442 N HN 0.689 nan 8.380 nan 0.000 0.467 443 D N 2.701 123.095 120.400 -0.010 0.000 2.453 443 D HA 0.057 4.698 4.640 0.003 0.000 0.223 443 D C 1.142 177.441 176.300 -0.002 0.000 1.183 443 D CA -0.559 53.438 54.000 -0.005 0.000 0.933 443 D CB 0.278 41.074 40.800 -0.005 0.000 1.038 443 D HN 0.418 nan 8.370 nan 0.000 0.513 444 I N 2.155 122.723 120.570 -0.002 0.000 3.001 444 I HA -0.062 4.110 4.170 0.003 0.000 0.268 444 I C 1.891 178.030 176.117 0.037 0.000 1.267 444 I CA 0.780 62.083 61.300 0.004 0.000 1.472 444 I CB -0.469 37.529 38.000 -0.003 0.000 1.089 444 I HN 0.260 nan 8.210 nan 0.000 0.468 445 K N 1.122 121.545 120.400 0.038 0.000 2.276 445 K HA 0.155 4.477 4.320 0.003 0.000 0.198 445 K C 1.960 178.627 176.600 0.111 0.000 1.052 445 K CA 0.299 56.624 56.287 0.064 0.000 0.984 445 K CB -0.105 32.408 32.500 0.021 0.000 0.836 445 K HN 0.249 nan 8.250 nan 0.000 0.490 446 R N 0.277 120.813 120.500 0.060 0.000 2.254 446 R HA 0.212 4.554 4.340 0.003 0.000 0.193 446 R C 0.129 176.567 176.300 0.231 0.000 0.929 446 R CA -0.094 56.034 56.100 0.048 0.000 1.038 446 R CB 0.167 30.412 30.300 -0.091 0.000 1.009 446 R HN 0.041 nan 8.270 nan 0.000 0.512 447 R N -0.127 120.455 120.500 0.138 0.000 3.895 447 R HA -0.233 4.108 4.340 0.003 0.000 0.431 447 R C -0.139 176.217 176.300 0.093 0.000 0.241 447 R CA 1.564 57.732 56.100 0.113 0.000 1.369 447 R CB -1.435 28.967 30.300 0.170 0.000 1.017 447 R HN 0.234 nan 8.270 nan 0.000 0.556 448 S N -1.368 114.404 115.700 0.119 0.000 2.569 448 S HA 0.544 5.016 4.470 0.003 0.000 0.280 448 S C -0.606 174.083 174.600 0.148 0.000 1.111 448 S CA -0.531 57.702 58.200 0.055 0.000 0.887 448 S CB 1.826 64.981 63.200 -0.076 0.000 1.095 448 S HN 0.483 nan 8.310 nan 0.000 0.476 449 N N 0.849 119.596 118.700 0.079 0.000 2.203 449 N HA 0.216 4.957 4.740 0.003 0.000 0.207 449 N C -0.905 174.612 175.510 0.012 0.000 1.130 449 N CA -0.045 53.106 53.050 0.169 0.000 0.861 449 N CB 0.766 39.321 38.487 0.113 0.000 1.005 449 N HN 0.271 nan 8.380 nan 0.000 0.507 450 V N 0.985 120.770 119.914 -0.215 0.000 2.389 450 V HA 0.234 4.355 4.120 0.003 0.000 0.264 450 V C 1.206 176.968 176.094 -0.555 0.000 1.049 450 V CA 0.004 62.073 62.300 -0.386 0.000 0.932 450 V CB 1.026 32.466 31.823 -0.639 0.000 1.011 450 V HN 0.268 nan 8.190 nan 0.000 0.475 451 G N 3.636 112.179 108.800 -0.428 0.000 2.833 451 G HA2 0.098 4.059 3.960 0.003 0.000 0.210 451 G HA3 0.098 4.059 3.960 0.003 0.000 0.210 451 G C 0.478 175.350 174.900 -0.048 0.000 1.139 451 G CA 0.177 44.920 45.100 -0.594 0.000 0.771 451 G HN 0.510 nan 8.290 nan 0.000 0.535 452 V N 1.173 121.128 119.914 0.068 0.000 2.732 452 V HA 0.539 4.660 4.120 0.003 0.000 0.297 452 V C -0.510 175.695 176.094 0.185 0.000 1.060 452 V CA -0.368 62.109 62.300 0.296 0.000 1.038 452 V CB 1.846 33.837 31.823 0.279 0.000 1.003 452 V HN -0.053 nan 8.190 nan 0.000 0.481 453 V N 7.588 127.596 119.914 0.157 0.000 2.409 453 V HA 0.444 4.566 4.120 0.003 0.000 0.290 453 V C 0.049 176.355 176.094 0.353 0.000 1.017 453 V CA -0.662 61.710 62.300 0.120 0.000 0.841 453 V CB 1.423 33.121 31.823 -0.208 0.000 1.003 453 V HN 0.779 nan 8.190 nan 0.000 0.426 454 M N 4.495 124.303 119.600 0.347 0.000 2.342 454 M HA 0.550 5.031 4.480 0.003 0.000 0.332 454 M C -0.017 176.470 176.300 0.312 0.000 1.166 454 M CA -0.290 55.179 55.300 0.282 0.000 1.086 454 M CB 1.626 34.319 32.600 0.156 0.000 1.541 454 M HN 0.415 nan 8.290 nan 0.000 0.462 455 L N 0.000 121.353 121.223 0.217 0.000 2.949 455 L HA 0.000 4.342 4.340 0.003 0.000 0.249 455 L CA 0.000 54.985 54.840 0.242 0.000 0.813 455 L CB 0.000 42.151 42.059 0.153 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502