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 1sm9_1_C DATA FIRST_RESID 4 DATA SEQUENCE SIPDIKLSSG HLMPSIGFGC WKLANATAGE QVYQAIKAGY RLFDGAEDYG DATA SEQUENCE NEKEVGDGVK RAIDEGLVKR EEIFLTSKLW NNYHDPKNVE TALNKTLADL DATA SEQUENCE KVDYVDLFLI HFPIAFKFVP IEEKYPPGFY CGDGNNFVYE DVPILETWKA DATA SEQUENCE LEKLVAAGKI KSIGVSNFPG ALLLDLLRGA TIKPAVLQVE HHPYLQQPKL DATA SEQUENCE IEFAQKAGVT ITAYSSFGPQ SFVEMNQGRA LNTPTLFAHD TIKAIAAKYN DATA SEQUENCE KTPAEVLLRW AAQRGIAVIP RSDLPERLVQ NRSFNTFDLT KEDFEEIAKL DATA SEQUENCE DIGLRFNDPW DWDNIPIFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.525 174.600 -0.125 0.000 1.055 4 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 4 S CB 0.000 63.140 63.200 -0.101 0.000 0.593 5 I N 4.522 125.005 120.570 -0.144 0.000 2.680 5 I HA 0.163 4.332 4.170 -0.000 0.000 0.286 5 I C -2.317 173.729 176.117 -0.119 0.000 1.144 5 I CA -1.054 60.147 61.300 -0.165 0.000 1.370 5 I CB 0.296 38.185 38.000 -0.185 0.000 1.420 5 I HN 0.287 nan 8.210 nan 0.000 0.540 6 P HA 0.080 nan 4.420 nan 0.000 0.269 6 P C -0.806 176.448 177.300 -0.077 0.000 1.209 6 P CA -0.083 62.965 63.100 -0.086 0.000 0.776 6 P CB 0.580 32.230 31.700 -0.085 0.000 0.876 7 D N 1.439 121.804 120.400 -0.059 0.000 2.268 7 D HA 0.449 5.089 4.640 -0.000 0.000 0.249 7 D C 0.058 176.327 176.300 -0.052 0.000 1.008 7 D CA -0.101 53.866 54.000 -0.055 0.000 0.939 7 D CB 1.451 42.235 40.800 -0.027 0.000 1.170 7 D HN 0.193 nan 8.370 nan 0.000 0.468 8 I N 0.987 121.521 120.570 -0.059 0.000 2.465 8 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 8 I C 0.203 176.303 176.117 -0.028 0.000 1.014 8 I CA -0.823 60.447 61.300 -0.052 0.000 1.093 8 I CB 2.069 40.028 38.000 -0.068 0.000 1.267 8 I HN -0.027 nan 8.210 nan 0.000 0.431 9 K N 7.131 127.520 120.400 -0.018 0.000 2.285 9 K HA 0.460 4.780 4.320 -0.000 0.000 0.286 9 K C -0.667 175.935 176.600 0.003 0.000 1.072 9 K CA -0.425 55.864 56.287 0.002 0.000 0.913 9 K CB 0.632 33.126 32.500 -0.009 0.000 1.067 9 K HN 0.544 nan 8.250 nan 0.000 0.479 10 L N 2.663 123.909 121.223 0.039 0.000 2.475 10 L HA 0.055 4.395 4.340 -0.000 0.000 0.253 10 L C 1.784 178.665 176.870 0.018 0.000 1.198 10 L CA -0.251 54.615 54.840 0.044 0.000 0.814 10 L CB 1.092 43.222 42.059 0.119 0.000 1.134 10 L HN 0.835 nan 8.230 nan 0.000 0.478 11 S N -1.500 114.208 115.700 0.014 0.000 2.500 11 S HA -0.132 4.338 4.470 -0.000 0.000 0.239 11 S C 1.503 176.100 174.600 -0.005 0.000 0.989 11 S CA 0.830 59.028 58.200 -0.003 0.000 0.951 11 S CB -0.414 62.785 63.200 -0.002 0.000 0.759 11 S HN 0.772 nan 8.310 nan 0.000 0.523 12 S N -0.062 115.646 115.700 0.013 0.000 2.593 12 S HA 0.491 4.961 4.470 -0.000 0.000 0.217 12 S C 1.655 176.134 174.600 -0.203 0.000 0.966 12 S CA 0.386 58.568 58.200 -0.030 0.000 0.914 12 S CB -0.386 62.869 63.200 0.092 0.000 0.776 12 S HN 1.283 nan 8.310 nan 0.000 0.523 13 G N 1.022 109.733 108.800 -0.149 0.000 2.258 13 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.233 13 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.233 13 G C 0.027 174.816 174.900 -0.186 0.000 1.006 13 G CA 0.060 45.039 45.100 -0.200 0.000 0.620 13 G HN 0.634 nan 8.290 nan 0.000 0.511 14 H N 0.426 119.529 119.070 0.055 0.000 2.615 14 H HA 0.548 5.104 4.556 -0.000 0.000 0.363 14 H C 0.810 176.207 175.328 0.115 0.000 1.148 14 H CA -0.014 56.089 56.048 0.091 0.000 1.401 14 H CB 0.896 30.732 29.762 0.125 0.000 1.461 14 H HN 0.240 nan 8.280 nan 0.000 0.588 15 L N 2.752 124.130 121.223 0.258 0.000 2.312 15 L HA 0.339 4.679 4.340 -0.000 0.000 0.281 15 L C 0.477 177.446 176.870 0.165 0.000 1.070 15 L CA -0.207 54.725 54.840 0.153 0.000 0.805 15 L CB 0.897 43.017 42.059 0.103 0.000 1.174 15 L HN 0.358 nan 8.230 nan 0.000 0.434 16 M N 5.059 124.639 119.600 -0.034 0.000 2.253 16 M HA 0.486 4.966 4.480 -0.000 0.000 0.314 16 M C -2.586 173.532 176.300 -0.304 0.000 1.019 16 M CA -1.731 53.325 55.300 -0.406 0.000 0.932 16 M CB 2.553 34.847 32.600 -0.510 0.000 1.606 16 M HN 0.166 nan 8.290 nan 0.000 0.430 17 P HA 0.055 nan 4.420 nan 0.000 0.268 17 P C -0.017 177.184 177.300 -0.165 0.000 1.204 17 P CA 0.070 63.062 63.100 -0.180 0.000 0.768 17 P CB 0.781 32.396 31.700 -0.141 0.000 0.842 18 S N 2.923 118.560 115.700 -0.105 0.000 2.515 18 S HA 0.036 4.505 4.470 -0.000 0.000 0.231 18 S C 0.627 175.226 174.600 -0.001 0.000 0.987 18 S CA 0.583 58.746 58.200 -0.060 0.000 0.936 18 S CB -0.566 62.607 63.200 -0.045 0.000 0.766 18 S HN 0.338 nan 8.310 nan 0.000 0.528 19 I N 1.269 121.830 120.570 -0.016 0.000 2.447 19 I HA 0.645 4.815 4.170 -0.000 0.000 0.287 19 I C 0.421 176.578 176.117 0.067 0.000 1.023 19 I CA -0.785 60.554 61.300 0.065 0.000 1.083 19 I CB 1.911 39.923 38.000 0.020 0.000 1.245 19 I HN 0.226 nan 8.210 nan 0.000 0.434 20 G N 4.403 113.302 108.800 0.166 0.000 3.042 20 G HA2 0.647 4.607 3.960 -0.000 0.000 0.278 20 G HA3 0.647 4.607 3.960 -0.000 0.000 0.278 20 G C -1.903 173.197 174.900 0.332 0.000 1.371 20 G CA -0.520 44.697 45.100 0.194 0.000 1.009 20 G HN 0.355 nan 8.290 nan 0.000 0.523 21 F N 1.084 121.004 119.950 -0.050 0.000 2.402 21 F HA 0.608 5.135 4.527 -0.000 0.000 0.355 21 F C 0.626 176.458 175.800 0.054 0.000 1.123 21 F CA -0.744 57.173 58.000 -0.139 0.000 1.021 21 F CB 1.316 40.063 39.000 -0.422 0.000 1.160 21 F HN 0.595 nan 8.300 nan 0.000 0.451 22 G N 4.111 112.789 108.800 -0.203 0.000 2.406 22 G HA2 0.235 4.195 3.960 -0.000 0.000 0.251 22 G HA3 0.235 4.195 3.960 -0.000 0.000 0.251 22 G C -0.092 174.764 174.900 -0.073 0.000 1.271 22 G CA -0.461 44.612 45.100 -0.046 0.000 0.859 22 G HN 0.944 nan 8.290 nan 0.000 0.540 23 C N 2.660 122.075 119.300 0.191 0.000 2.974 23 C HA 0.185 4.645 4.460 -0.000 0.000 0.282 23 C C 0.497 175.480 174.990 -0.012 0.000 1.292 23 C CA -1.289 57.865 59.018 0.226 0.000 1.710 23 C CB -1.367 26.649 27.740 0.461 0.000 2.036 23 C HN 0.736 nan 8.230 nan 0.000 0.629 24 W N 2.628 123.589 121.300 -0.565 0.000 2.303 24 W HA 0.347 5.007 4.660 -0.000 0.000 0.318 24 W C 0.830 177.069 176.519 -0.466 0.000 1.362 24 W CA -0.336 56.392 57.345 -1.028 0.000 1.234 24 W CB -0.080 28.853 29.460 -0.879 0.000 1.248 24 W HN 0.428 nan 8.180 nan 0.000 0.546 25 K N 3.211 123.419 120.400 -0.319 0.000 3.391 25 K HA -0.241 4.079 4.320 -0.000 0.000 0.307 25 K C 0.067 176.566 176.600 -0.167 0.000 1.304 25 K CA 0.390 56.474 56.287 -0.338 0.000 0.904 25 K CB -1.885 30.247 32.500 -0.612 0.000 1.293 25 K HN 0.469 nan 8.250 nan 0.000 0.470 26 L N 1.712 122.896 121.223 -0.065 0.000 2.369 26 L HA 0.232 4.572 4.340 -0.000 0.000 0.279 26 L C 0.953 177.836 176.870 0.021 0.000 1.108 26 L CA -0.172 54.678 54.840 0.018 0.000 0.852 26 L CB 0.493 42.625 42.059 0.122 0.000 1.169 26 L HN 0.276 nan 8.230 nan 0.000 0.452 27 A N 3.838 126.661 122.820 0.004 0.000 2.531 27 A HA -0.001 4.319 4.320 -0.000 0.000 0.236 27 A C 0.991 178.590 177.584 0.026 0.000 1.062 27 A CA -0.163 51.875 52.037 0.003 0.000 0.760 27 A CB 0.126 19.122 19.000 -0.007 0.000 0.995 27 A HN 0.842 nan 8.150 nan 0.000 0.501 28 N N 1.581 120.295 118.700 0.022 0.000 2.166 28 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 28 N C 1.870 177.393 175.510 0.021 0.000 1.019 28 N CA 1.895 54.963 53.050 0.030 0.000 0.856 28 N CB -0.372 38.130 38.487 0.025 0.000 0.993 28 N HN 0.776 nan 8.380 nan 0.000 0.426 29 A N -0.355 122.472 122.820 0.012 0.000 2.019 29 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 29 A C 1.925 179.515 177.584 0.010 0.000 1.164 29 A CA 2.042 54.084 52.037 0.007 0.000 0.644 29 A CB -0.615 18.386 19.000 0.001 0.000 0.805 29 A HN 0.477 nan 8.150 nan 0.000 0.449 30 T N -4.930 109.637 114.554 0.021 0.000 3.040 30 T HA 0.554 4.904 4.350 -0.000 0.000 0.266 30 T C 1.574 176.303 174.700 0.048 0.000 1.005 30 T CA 0.819 62.936 62.100 0.029 0.000 0.906 30 T CB 0.228 69.116 68.868 0.034 0.000 1.082 30 T HN 0.427 nan 8.240 nan 0.000 0.531 31 A N 2.115 124.967 122.820 0.054 0.000 1.892 31 A HA 0.192 4.512 4.320 -0.000 0.000 0.218 31 A C 2.519 180.132 177.584 0.048 0.000 1.188 31 A CA 1.948 54.033 52.037 0.080 0.000 0.631 31 A CB -1.648 17.404 19.000 0.086 0.000 0.822 31 A HN 0.606 nan 8.150 nan 0.000 0.447 32 G N -0.474 108.336 108.800 0.018 0.000 2.514 32 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.217 32 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.217 32 G C 1.476 176.380 174.900 0.008 0.000 1.198 32 G CA 1.536 46.629 45.100 -0.012 0.000 0.780 32 G HN 0.578 nan 8.290 nan 0.000 0.565 33 E N 0.546 120.758 120.200 0.019 0.000 2.077 33 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 33 E C 2.624 179.290 176.600 0.109 0.000 0.989 33 E CA 1.523 57.961 56.400 0.063 0.000 0.800 33 E CB -0.323 29.402 29.700 0.041 0.000 0.746 33 E HN 0.634 nan 8.360 nan 0.000 0.452 34 Q N -0.514 119.333 119.800 0.079 0.000 2.084 34 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 34 Q C 2.310 178.266 176.000 -0.073 0.000 0.978 34 Q CA 1.645 57.495 55.803 0.078 0.000 0.844 34 Q CB -0.043 28.808 28.738 0.188 0.000 0.898 34 Q HN 0.217 nan 8.270 nan 0.000 0.426 35 V N 0.394 120.243 119.914 -0.108 0.000 2.295 35 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 35 V C 1.998 177.965 176.094 -0.212 0.000 1.049 35 V CA 2.056 64.164 62.300 -0.320 0.000 1.024 35 V CB -0.784 30.801 31.823 -0.396 0.000 0.648 35 V HN 0.387 nan 8.190 nan 0.000 0.447 36 Y N 1.123 121.309 120.300 -0.189 0.000 2.114 36 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 36 Y C 2.714 178.579 175.900 -0.059 0.000 1.165 36 Y CA 2.113 60.146 58.100 -0.111 0.000 1.148 36 Y CB -0.336 38.079 38.460 -0.075 0.000 0.972 36 Y HN 0.222 nan 8.280 nan 0.000 0.504 37 Q N 0.197 119.957 119.800 -0.067 0.000 2.084 37 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 37 Q C 2.619 178.554 176.000 -0.109 0.000 0.978 37 Q CA 1.465 57.200 55.803 -0.113 0.000 0.844 37 Q CB -1.001 27.752 28.738 0.025 0.000 0.898 37 Q HN 0.641 nan 8.270 nan 0.000 0.426 38 A N 1.131 123.855 122.820 -0.160 0.000 1.883 38 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 38 A C 2.208 179.846 177.584 0.090 0.000 1.186 38 A CA 1.359 53.294 52.037 -0.170 0.000 0.624 38 A CB -0.801 17.753 19.000 -0.744 0.000 0.822 38 A HN 0.329 nan 8.150 nan 0.000 0.444 39 I N -0.592 120.028 120.570 0.083 0.000 2.208 39 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 39 I C 2.460 178.572 176.117 -0.009 0.000 1.097 39 I CA 1.799 63.166 61.300 0.113 0.000 1.363 39 I CB -0.299 37.719 38.000 0.029 0.000 1.051 39 I HN 0.319 nan 8.210 nan 0.000 0.413 40 K N 0.727 121.036 120.400 -0.150 0.000 2.147 40 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 40 K C 1.989 178.572 176.600 -0.028 0.000 1.049 40 K CA 1.341 57.542 56.287 -0.144 0.000 0.936 40 K CB -0.186 32.167 32.500 -0.245 0.000 0.722 40 K HN 0.312 nan 8.250 nan 0.000 0.446 41 A N 0.124 122.968 122.820 0.041 0.000 2.235 41 A HA 0.140 4.460 4.320 -0.000 0.000 0.208 41 A C 1.425 179.070 177.584 0.102 0.000 1.172 41 A CA 1.062 53.165 52.037 0.111 0.000 0.786 41 A CB -0.256 18.873 19.000 0.216 0.000 0.804 41 A HN 0.442 nan 8.150 nan 0.000 0.479 42 G N -2.821 106.026 108.800 0.078 0.000 2.201 42 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.212 42 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.212 42 G C -0.018 174.856 174.900 -0.044 0.000 0.994 42 G CA -0.032 45.063 45.100 -0.008 0.000 0.644 42 G HN 0.346 nan 8.290 nan 0.000 0.508 43 Y N 0.707 120.999 120.300 -0.013 0.000 2.346 43 Y HA 0.623 5.173 4.550 -0.000 0.000 0.330 43 Y C 1.755 177.616 175.900 -0.066 0.000 1.178 43 Y CA -0.054 57.993 58.100 -0.089 0.000 1.331 43 Y CB 0.779 39.120 38.460 -0.199 0.000 1.253 43 Y HN -0.009 nan 8.280 nan 0.000 0.529 44 R N 1.470 121.979 120.500 0.015 0.000 2.492 44 R HA 0.213 4.553 4.340 -0.000 0.000 0.219 44 R C -0.548 175.816 176.300 0.106 0.000 0.886 44 R CA -0.152 56.025 56.100 0.128 0.000 1.003 44 R CB 0.207 30.573 30.300 0.110 0.000 1.345 44 R HN 0.621 nan 8.270 nan 0.000 0.631 45 L N 1.416 122.585 121.223 -0.090 0.000 2.289 45 L HA 0.492 4.832 4.340 -0.000 0.000 0.285 45 L C -1.316 175.387 176.870 -0.277 0.000 1.049 45 L CA -0.497 54.356 54.840 0.021 0.000 0.804 45 L CB 0.608 42.656 42.059 -0.018 0.000 1.195 45 L HN -0.199 nan 8.230 nan 0.000 0.428 46 F N 3.031 123.177 119.950 0.326 0.000 2.445 46 F HA 0.251 4.778 4.527 -0.000 0.000 0.348 46 F C -0.150 175.839 175.800 0.315 0.000 1.125 46 F CA -0.773 57.422 58.000 0.326 0.000 0.983 46 F CB 1.428 40.581 39.000 0.256 0.000 1.198 46 F HN 0.454 nan 8.300 nan 0.000 0.436 47 D N 2.680 123.319 120.400 0.397 0.000 2.393 47 D HA 0.484 5.124 4.640 -0.000 0.000 0.232 47 D C 0.288 176.826 176.300 0.396 0.000 1.192 47 D CA 0.203 54.406 54.000 0.338 0.000 0.882 47 D CB 0.486 41.447 40.800 0.267 0.000 1.038 47 D HN 0.672 nan 8.370 nan 0.000 0.499 48 G N 1.843 110.836 108.800 0.322 0.000 3.016 48 G HA2 0.854 4.814 3.960 -0.000 0.000 0.270 48 G HA3 0.854 4.814 3.960 -0.000 0.000 0.270 48 G C -1.253 173.599 174.900 -0.081 0.000 1.352 48 G CA -0.528 44.749 45.100 0.295 0.000 1.060 48 G HN 0.690 nan 8.290 nan 0.000 0.538 49 A N -1.480 121.159 122.820 -0.302 0.000 2.590 49 A HA 0.587 4.907 4.320 -0.000 0.000 0.296 49 A C 0.298 177.749 177.584 -0.221 0.000 1.050 49 A CA -0.198 51.544 52.037 -0.492 0.000 0.697 49 A CB 0.735 18.976 19.000 -1.265 0.000 1.277 49 A HN 0.576 nan 8.150 nan 0.000 0.411 50 E N 0.393 120.612 120.200 0.032 0.000 2.085 50 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 50 E C 0.969 177.504 176.600 -0.107 0.000 0.994 50 E CA 1.847 58.330 56.400 0.138 0.000 0.801 50 E CB 0.032 29.975 29.700 0.405 0.000 0.743 50 E HN 0.810 nan 8.360 nan 0.000 0.453 51 D N -0.658 119.611 120.400 -0.219 0.000 2.309 51 D HA -0.169 4.471 4.640 -0.000 0.000 0.212 51 D C 1.100 177.317 176.300 -0.139 0.000 0.968 51 D CA 0.768 54.468 54.000 -0.501 0.000 0.882 51 D CB 0.058 40.291 40.800 -0.945 0.000 0.918 51 D HN 0.188 nan 8.370 nan 0.000 0.503 52 Y N -0.063 120.197 120.300 -0.067 0.000 2.509 52 Y HA 0.197 4.747 4.550 -0.000 0.000 0.293 52 Y C 2.261 178.161 175.900 0.000 0.000 1.133 52 Y CA 0.588 58.710 58.100 0.037 0.000 1.283 52 Y CB -0.817 37.725 38.460 0.136 0.000 1.001 52 Y HN 0.067 nan 8.280 nan 0.000 0.555 53 G N 1.483 110.331 108.800 0.081 0.000 2.233 53 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.270 53 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.270 53 G C 0.339 175.301 174.900 0.103 0.000 1.011 53 G CA 0.787 45.904 45.100 0.028 0.000 0.762 53 G HN 0.554 nan 8.290 nan 0.000 0.511 54 N N -1.069 117.725 118.700 0.157 0.000 2.305 54 N HA 0.159 4.899 4.740 -0.000 0.000 0.248 54 N C 0.922 176.518 175.510 0.143 0.000 1.290 54 N CA 0.318 53.453 53.050 0.140 0.000 0.873 54 N CB 0.159 38.735 38.487 0.148 0.000 1.261 54 N HN 0.419 nan 8.380 nan 0.000 0.504 55 E N 0.958 121.249 120.200 0.152 0.000 2.106 55 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 55 E C 1.307 177.955 176.600 0.079 0.000 0.984 55 E CA 0.792 57.269 56.400 0.127 0.000 0.806 55 E CB 0.193 29.977 29.700 0.141 0.000 0.750 55 E HN 0.436 nan 8.360 nan 0.000 0.458 56 K N 1.129 121.576 120.400 0.077 0.000 2.032 56 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 56 K C 1.863 178.476 176.600 0.023 0.000 1.048 56 K CA 1.589 57.900 56.287 0.040 0.000 0.927 56 K CB 0.132 32.658 32.500 0.043 0.000 0.712 56 K HN -0.075 nan 8.250 nan 0.000 0.441 57 E N 0.080 120.302 120.200 0.037 0.000 2.106 57 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 57 E C 1.864 178.468 176.600 0.007 0.000 0.984 57 E CA 0.820 57.232 56.400 0.021 0.000 0.806 57 E CB -0.042 29.679 29.700 0.035 0.000 0.750 57 E HN 0.059 nan 8.360 nan 0.000 0.458 58 V N 0.496 120.426 119.914 0.028 0.000 2.407 58 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 58 V C 2.201 178.250 176.094 -0.075 0.000 1.055 58 V CA 2.004 64.297 62.300 -0.011 0.000 1.049 58 V CB -0.998 30.857 31.823 0.053 0.000 0.662 58 V HN 0.443 nan 8.190 nan 0.000 0.455 59 G N -0.416 108.359 108.800 -0.041 0.000 2.418 59 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 59 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 59 G C 1.244 176.103 174.900 -0.068 0.000 1.158 59 G CA 0.974 46.038 45.100 -0.061 0.000 0.771 59 G HN 0.500 nan 8.290 nan 0.000 0.545 60 D N 0.844 121.213 120.400 -0.052 0.000 2.104 60 D HA -0.092 4.548 4.640 -0.000 0.000 0.194 60 D C 2.662 178.923 176.300 -0.066 0.000 0.994 60 D CA 1.376 55.343 54.000 -0.055 0.000 0.830 60 D CB -0.823 39.950 40.800 -0.045 0.000 0.959 60 D HN 0.310 nan 8.370 nan 0.000 0.452 61 G N 0.868 109.623 108.800 -0.075 0.000 2.446 61 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 61 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 61 G C 1.905 176.763 174.900 -0.070 0.000 1.168 61 G CA 0.981 46.041 45.100 -0.067 0.000 0.771 61 G HN 0.239 nan 8.290 nan 0.000 0.551 62 V N 0.960 120.785 119.914 -0.148 0.000 2.261 62 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 62 V C 2.656 178.716 176.094 -0.057 0.000 1.047 62 V CA 2.335 64.553 62.300 -0.137 0.000 1.015 62 V CB -0.524 31.200 31.823 -0.165 0.000 0.642 62 V HN 0.464 nan 8.190 nan 0.000 0.446 63 K N 0.367 120.732 120.400 -0.059 0.000 2.044 63 K HA -0.269 4.051 4.320 -0.000 0.000 0.210 63 K C 2.403 178.990 176.600 -0.020 0.000 1.049 63 K CA 2.058 58.320 56.287 -0.042 0.000 0.927 63 K CB -0.245 32.225 32.500 -0.050 0.000 0.713 63 K HN 0.339 nan 8.250 nan 0.000 0.443 64 R N 0.086 120.573 120.500 -0.023 0.000 2.096 64 R HA -0.132 4.207 4.340 -0.000 0.000 0.235 64 R C 2.084 178.434 176.300 0.083 0.000 1.127 64 R CA 1.429 57.516 56.100 -0.021 0.000 0.968 64 R CB -0.316 29.916 30.300 -0.114 0.000 0.861 64 R HN 0.303 nan 8.270 nan 0.000 0.440 65 A N 0.986 123.896 122.820 0.150 0.000 1.930 65 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 65 A C 2.143 179.780 177.584 0.088 0.000 1.175 65 A CA 1.204 53.350 52.037 0.181 0.000 0.627 65 A CB -0.374 18.687 19.000 0.102 0.000 0.815 65 A HN 0.360 nan 8.150 nan 0.000 0.443 66 I N -0.183 120.413 120.570 0.044 0.000 2.202 66 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 66 I C 1.860 177.992 176.117 0.025 0.000 1.091 66 I CA 1.379 62.695 61.300 0.026 0.000 1.368 66 I CB -0.505 37.498 38.000 0.003 0.000 1.058 66 I HN 0.228 nan 8.210 nan 0.000 0.410 67 D N 1.052 121.463 120.400 0.019 0.000 2.133 67 D HA -0.211 4.429 4.640 -0.000 0.000 0.195 67 D C 1.825 178.140 176.300 0.025 0.000 0.997 67 D CA 1.352 55.359 54.000 0.012 0.000 0.840 67 D CB -0.290 40.509 40.800 -0.003 0.000 0.947 67 D HN 0.416 nan 8.370 nan 0.000 0.452 68 E N -0.418 119.811 120.200 0.049 0.000 2.511 68 E HA 0.153 4.503 4.350 -0.000 0.000 0.196 68 E C 1.084 177.716 176.600 0.053 0.000 1.066 68 E CA 0.301 56.738 56.400 0.061 0.000 0.871 68 E CB 0.048 29.817 29.700 0.114 0.000 0.863 68 E HN 0.309 nan 8.360 nan 0.000 0.520 69 G N 1.199 110.024 108.800 0.042 0.000 2.168 69 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 69 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 69 G C 0.797 175.718 174.900 0.034 0.000 0.997 69 G CA 0.397 45.517 45.100 0.033 0.000 0.708 69 G HN 0.313 nan 8.290 nan 0.000 0.520 70 L N -1.011 120.237 121.223 0.042 0.000 2.093 70 L HA 0.186 4.526 4.340 -0.000 0.000 0.208 70 L C 1.573 178.457 176.870 0.024 0.000 1.085 70 L CA 1.787 56.642 54.840 0.025 0.000 0.755 70 L CB -0.428 41.637 42.059 0.009 0.000 0.904 70 L HN 0.562 nan 8.230 nan 0.000 0.435 71 V N -4.835 115.099 119.914 0.033 0.000 3.206 71 V HA 0.454 4.574 4.120 -0.000 0.000 0.305 71 V C -0.951 175.166 176.094 0.037 0.000 1.257 71 V CA -1.278 61.045 62.300 0.040 0.000 1.057 71 V CB 2.139 33.995 31.823 0.055 0.000 1.075 71 V HN -0.067 nan 8.190 nan 0.000 0.443 72 K N 0.279 120.704 120.400 0.042 0.000 2.156 72 K HA 0.518 4.838 4.320 -0.000 0.000 0.250 72 K C 0.661 177.287 176.600 0.043 0.000 0.955 72 K CA -0.925 55.384 56.287 0.037 0.000 0.855 72 K CB 2.338 34.861 32.500 0.039 0.000 1.101 72 K HN 0.783 nan 8.250 nan 0.000 0.434 73 R N 1.848 122.365 120.500 0.027 0.000 2.103 73 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 73 R C 0.904 177.240 176.300 0.060 0.000 1.142 73 R CA 2.099 58.208 56.100 0.014 0.000 0.960 73 R CB -0.174 30.111 30.300 -0.025 0.000 0.858 73 R HN 0.609 nan 8.270 nan 0.000 0.439 74 E N 0.350 120.601 120.200 0.086 0.000 2.333 74 E HA -0.137 4.213 4.350 -0.000 0.000 0.198 74 E C 1.310 177.977 176.600 0.112 0.000 1.007 74 E CA 1.426 57.895 56.400 0.114 0.000 0.845 74 E CB -0.053 29.703 29.700 0.092 0.000 0.766 74 E HN 0.606 nan 8.360 nan 0.000 0.507 75 E N -0.183 120.078 120.200 0.102 0.000 2.447 75 E HA 0.054 4.404 4.350 -0.000 0.000 0.195 75 E C 0.052 176.745 176.600 0.154 0.000 1.028 75 E CA 0.001 56.468 56.400 0.113 0.000 0.876 75 E CB 0.469 30.221 29.700 0.087 0.000 0.885 75 E HN 0.151 nan 8.360 nan 0.000 0.500 76 I N 1.164 121.831 120.570 0.162 0.000 2.359 76 I HA 0.176 4.346 4.170 -0.000 0.000 0.294 76 I C -0.538 175.732 176.117 0.255 0.000 0.987 76 I CA -0.626 60.812 61.300 0.230 0.000 1.225 76 I CB 0.748 38.857 38.000 0.182 0.000 1.366 76 I HN -0.078 nan 8.210 nan 0.000 0.466 77 F N 7.548 127.605 119.950 0.180 0.000 2.332 77 F HA 0.476 5.002 4.527 -0.000 0.000 0.368 77 F C -0.670 175.251 175.800 0.202 0.000 1.110 77 F CA -0.577 57.518 58.000 0.158 0.000 1.087 77 F CB 0.669 39.741 39.000 0.120 0.000 1.235 77 F HN 0.207 nan 8.300 nan 0.000 0.470 78 L N 5.904 127.166 121.223 0.066 0.000 2.282 78 L HA 0.468 4.808 4.340 -0.000 0.000 0.288 78 L C -0.027 176.924 176.870 0.135 0.000 1.033 78 L CA -0.454 54.488 54.840 0.171 0.000 0.807 78 L CB 1.604 43.692 42.059 0.049 0.000 1.209 78 L HN 0.491 nan 8.230 nan 0.000 0.423 79 T N 1.609 116.350 114.554 0.312 0.000 2.797 79 T HA 0.464 4.814 4.350 -0.000 0.000 0.279 79 T C -0.253 174.591 174.700 0.240 0.000 0.991 79 T CA -0.325 61.955 62.100 0.301 0.000 0.979 79 T CB 1.860 70.945 68.868 0.361 0.000 0.943 79 T HN 0.590 nan 8.240 nan 0.000 0.444 80 S N 2.219 118.083 115.700 0.273 0.000 2.740 80 S HA 0.782 5.252 4.470 -0.000 0.000 0.300 80 S C -1.633 173.096 174.600 0.214 0.000 1.147 80 S CA -0.874 57.493 58.200 0.279 0.000 0.871 80 S CB 1.081 64.508 63.200 0.379 0.000 1.173 80 S HN 0.629 nan 8.310 nan 0.000 0.510 81 K N 1.153 121.593 120.400 0.066 0.000 2.525 81 K HA 0.414 4.734 4.320 -0.000 0.000 0.254 81 K C -1.746 174.762 176.600 -0.153 0.000 0.934 81 K CA -0.770 55.364 56.287 -0.254 0.000 0.802 81 K CB 1.871 34.122 32.500 -0.414 0.000 1.295 81 K HN 0.416 nan 8.250 nan 0.000 0.433 82 L N 3.726 124.656 121.223 -0.488 0.000 2.385 82 L HA 0.186 4.526 4.340 -0.000 0.000 0.281 82 L C -0.218 176.886 176.870 0.390 0.000 1.106 82 L CA 0.070 54.871 54.840 -0.065 0.000 0.856 82 L CB 0.069 41.945 42.059 -0.305 0.000 1.186 82 L HN 0.648 nan 8.230 nan 0.000 0.453 83 W N 5.342 126.897 121.300 0.424 0.000 2.093 83 W HA -0.007 4.653 4.660 -0.000 0.000 0.352 83 W C 0.788 177.450 176.519 0.238 0.000 1.294 83 W CA -0.772 56.772 57.345 0.331 0.000 1.290 83 W CB 0.760 30.372 29.460 0.254 0.000 1.149 83 W HN 0.677 nan 8.180 nan 0.000 0.606 84 N N 2.413 120.459 118.700 -1.091 0.000 2.348 84 N HA -0.217 4.523 4.740 -0.000 0.000 0.185 84 N C 0.741 175.939 175.510 -0.521 0.000 1.019 84 N CA 1.564 54.021 53.050 -0.989 0.000 0.880 84 N CB -0.350 37.009 38.487 -1.881 0.000 0.965 84 N HN 0.437 nan 8.380 nan 0.000 0.437 85 N N -0.340 118.109 118.700 -0.418 0.000 2.467 85 N HA -0.030 4.710 4.740 -0.000 0.000 0.184 85 N C -0.171 175.371 175.510 0.053 0.000 1.106 85 N CA 0.376 53.332 53.050 -0.157 0.000 0.892 85 N CB 0.011 38.372 38.487 -0.211 0.000 0.969 85 N HN 0.355 nan 8.380 nan 0.000 0.454 86 Y N -1.031 119.531 120.300 0.438 0.000 2.751 86 Y HA 0.296 4.846 4.550 -0.000 0.000 0.289 86 Y C 1.060 177.161 175.900 0.334 0.000 1.110 86 Y CA -0.820 57.532 58.100 0.419 0.000 1.251 86 Y CB -0.886 37.826 38.460 0.420 0.000 1.178 86 Y HN 0.285 nan 8.280 nan 0.000 0.540 87 H N -0.923 118.275 119.070 0.213 0.000 2.470 87 H HA -0.065 4.491 4.556 -0.000 0.000 0.289 87 H C 0.383 175.791 175.328 0.132 0.000 1.033 87 H CA 0.409 56.549 56.048 0.154 0.000 1.331 87 H CB 0.490 30.312 29.762 0.099 0.000 1.414 87 H HN 0.240 nan 8.280 nan 0.000 0.545 88 D N 1.000 121.542 120.400 0.236 0.000 2.458 88 D HA -0.039 4.601 4.640 -0.000 0.000 0.243 88 D C -1.652 174.695 176.300 0.079 0.000 1.146 88 D CA -1.645 52.430 54.000 0.126 0.000 0.877 88 D CB 1.463 42.304 40.800 0.069 0.000 1.176 88 D HN 0.066 nan 8.370 nan 0.000 0.461 89 P HA -0.210 nan 4.420 nan 0.000 0.216 89 P C 1.097 178.399 177.300 0.004 0.000 1.154 89 P CA 2.030 65.151 63.100 0.036 0.000 0.865 89 P CB -0.005 31.714 31.700 0.032 0.000 0.789 90 K N -1.406 118.979 120.400 -0.025 0.000 2.519 90 K HA -0.080 4.240 4.320 -0.000 0.000 0.196 90 K C 0.906 177.434 176.600 -0.119 0.000 1.041 90 K CA 1.350 57.598 56.287 -0.066 0.000 0.954 90 K CB -0.486 31.966 32.500 -0.080 0.000 0.774 90 K HN 0.140 nan 8.250 nan 0.000 0.480 91 N N 0.334 118.968 118.700 -0.110 0.000 2.210 91 N HA 0.026 4.766 4.740 -0.000 0.000 0.203 91 N C 1.481 177.021 175.510 0.049 0.000 1.175 91 N CA 0.154 53.129 53.050 -0.125 0.000 0.894 91 N CB 0.620 38.936 38.487 -0.284 0.000 1.041 91 N HN -0.042 nan 8.380 nan 0.000 0.506 92 V N 1.864 121.828 119.914 0.083 0.000 2.255 92 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 92 V C 2.434 178.588 176.094 0.100 0.000 1.051 92 V CA 1.911 64.294 62.300 0.138 0.000 1.018 92 V CB -0.402 31.485 31.823 0.108 0.000 0.641 92 V HN 0.346 nan 8.190 nan 0.000 0.445 93 E N -0.228 119.993 120.200 0.035 0.000 2.153 93 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 93 E C 2.145 178.731 176.600 -0.024 0.000 0.988 93 E CA 1.717 58.116 56.400 -0.003 0.000 0.811 93 E CB -0.119 29.567 29.700 -0.022 0.000 0.746 93 E HN 0.654 nan 8.360 nan 0.000 0.466 94 T N 0.375 114.913 114.554 -0.026 0.000 2.746 94 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 94 T C 1.818 176.461 174.700 -0.095 0.000 1.039 94 T CA 1.322 63.394 62.100 -0.046 0.000 1.142 94 T CB -0.261 68.596 68.868 -0.017 0.000 0.866 94 T HN 0.348 nan 8.240 nan 0.000 0.444 95 A N 1.182 123.937 122.820 -0.109 0.000 1.897 95 A HA 0.060 4.380 4.320 -0.000 0.000 0.215 95 A C 2.221 179.806 177.584 0.001 0.000 1.181 95 A CA 1.041 52.978 52.037 -0.166 0.000 0.620 95 A CB -0.783 18.115 19.000 -0.170 0.000 0.821 95 A HN 0.386 nan 8.150 nan 0.000 0.443 96 L N 0.584 121.821 121.223 0.023 0.000 2.079 96 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 96 L C 1.763 178.533 176.870 -0.167 0.000 1.081 96 L CA 2.168 56.905 54.840 -0.172 0.000 0.752 96 L CB -0.886 41.008 42.059 -0.276 0.000 0.896 96 L HN 0.325 nan 8.230 nan 0.000 0.433 97 N N -0.093 118.537 118.700 -0.116 0.000 2.166 97 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 97 N C 1.830 177.273 175.510 -0.112 0.000 1.019 97 N CA 1.259 54.244 53.050 -0.109 0.000 0.856 97 N CB -0.262 38.173 38.487 -0.086 0.000 0.993 97 N HN 0.285 nan 8.380 nan 0.000 0.426 98 K N 0.692 121.016 120.400 -0.126 0.000 2.057 98 K HA 0.026 4.346 4.320 -0.000 0.000 0.207 98 K C 1.847 178.395 176.600 -0.087 0.000 1.049 98 K CA 1.430 57.621 56.287 -0.161 0.000 0.931 98 K CB -0.832 31.488 32.500 -0.301 0.000 0.714 98 K HN 0.007 nan 8.250 nan 0.000 0.440 99 T N 1.289 115.824 114.554 -0.033 0.000 2.708 99 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 99 T C 1.685 176.350 174.700 -0.058 0.000 1.037 99 T CA 1.594 63.701 62.100 0.011 0.000 1.146 99 T CB -0.209 68.674 68.868 0.025 0.000 0.865 99 T HN 0.134 nan 8.240 nan 0.000 0.435 100 L N 0.561 121.714 121.223 -0.116 0.000 2.046 100 L HA -0.089 4.250 4.340 -0.000 0.000 0.208 100 L C 3.009 179.821 176.870 -0.096 0.000 1.077 100 L CA 1.218 55.982 54.840 -0.126 0.000 0.747 100 L CB -0.660 41.315 42.059 -0.140 0.000 0.896 100 L HN 0.237 nan 8.230 nan 0.000 0.432 101 A N 0.076 122.845 122.820 -0.085 0.000 1.858 101 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 101 A C 1.944 179.495 177.584 -0.056 0.000 1.190 101 A CA 2.030 54.024 52.037 -0.071 0.000 0.617 101 A CB -0.622 18.333 19.000 -0.076 0.000 0.827 101 A HN 0.347 nan 8.150 nan 0.000 0.443 102 D N 0.085 120.460 120.400 -0.041 0.000 2.104 102 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 102 D C 1.810 178.100 176.300 -0.017 0.000 0.994 102 D CA 1.176 55.170 54.000 -0.010 0.000 0.830 102 D CB -0.398 40.425 40.800 0.038 0.000 0.959 102 D HN 0.438 nan 8.370 nan 0.000 0.452 103 L N -0.193 121.012 121.223 -0.030 0.000 2.376 103 L HA -0.005 4.335 4.340 -0.000 0.000 0.219 103 L C 0.370 177.195 176.870 -0.076 0.000 1.133 103 L CA 0.332 55.144 54.840 -0.047 0.000 0.816 103 L CB -0.245 41.779 42.059 -0.058 0.000 0.933 103 L HN 0.019 nan 8.230 nan 0.000 0.449 104 K N 0.092 120.446 120.400 -0.077 0.000 3.239 104 K HA -0.141 4.179 4.320 -0.000 0.000 0.270 104 K C -0.730 175.802 176.600 -0.114 0.000 1.049 104 K CA 0.495 56.733 56.287 -0.083 0.000 0.769 104 K CB -1.795 30.665 32.500 -0.067 0.000 1.305 104 K HN 0.313 nan 8.250 nan 0.000 0.469 105 V N -4.203 115.623 119.914 -0.146 0.000 3.160 105 V HA 0.446 4.566 4.120 -0.000 0.000 0.310 105 V C 0.498 176.474 176.094 -0.195 0.000 1.181 105 V CA -0.873 61.297 62.300 -0.217 0.000 1.047 105 V CB 2.172 33.794 31.823 -0.336 0.000 1.068 105 V HN -0.018 nan 8.190 nan 0.000 0.441 106 D N -0.032 120.244 120.400 -0.207 0.000 2.333 106 D HA 0.202 4.842 4.640 -0.000 0.000 0.208 106 D C -0.135 176.163 176.300 -0.003 0.000 0.984 106 D CA 1.717 55.676 54.000 -0.070 0.000 0.873 106 D CB 0.276 41.100 40.800 0.040 0.000 0.935 106 D HN 0.786 nan 8.370 nan 0.000 0.521 107 Y N -1.866 118.360 120.300 -0.123 0.000 2.641 107 Y HA 0.464 5.014 4.550 -0.000 0.000 0.333 107 Y C -1.032 174.763 175.900 -0.176 0.000 1.174 107 Y CA -1.799 56.206 58.100 -0.159 0.000 1.057 107 Y CB 0.634 39.004 38.460 -0.151 0.000 1.322 107 Y HN -0.246 nan 8.280 nan 0.000 0.457 108 V N -1.206 118.709 119.914 0.001 0.000 2.732 108 V HA 0.533 4.653 4.120 -0.000 0.000 0.310 108 V C -0.396 175.707 176.094 0.015 0.000 1.053 108 V CA -0.454 61.800 62.300 -0.077 0.000 0.957 108 V CB 1.876 33.623 31.823 -0.128 0.000 1.018 108 V HN 0.923 nan 8.190 nan 0.000 0.452 109 D N 1.354 121.637 120.400 -0.196 0.000 2.234 109 D HA 0.199 4.839 4.640 -0.000 0.000 0.205 109 D C 0.031 176.094 176.300 -0.395 0.000 0.962 109 D CA 1.140 54.833 54.000 -0.511 0.000 0.855 109 D CB 0.253 40.217 40.800 -1.394 0.000 0.951 109 D HN 0.449 nan 8.370 nan 0.000 0.500 110 L N -0.301 120.832 121.223 -0.149 0.000 2.505 110 L HA 0.462 4.802 4.340 -0.000 0.000 0.266 110 L C -2.149 174.879 176.870 0.263 0.000 0.954 110 L CA -0.880 54.040 54.840 0.134 0.000 0.852 110 L CB 1.715 43.996 42.059 0.371 0.000 1.282 110 L HN -0.234 nan 8.230 nan 0.000 0.403 111 F N 5.638 125.608 119.950 0.032 0.000 2.507 111 F HA 0.712 5.239 4.527 -0.000 0.000 0.328 111 F C -1.350 174.475 175.800 0.042 0.000 1.136 111 F CA -0.914 57.100 58.000 0.024 0.000 0.930 111 F CB 1.415 40.409 39.000 -0.009 0.000 1.166 111 F HN 0.349 nan 8.300 nan 0.000 0.436 112 L N 6.144 127.273 121.223 -0.157 0.000 2.334 112 L HA 0.534 4.874 4.340 -0.000 0.000 0.273 112 L C -0.256 176.465 176.870 -0.247 0.000 1.013 112 L CA -1.059 53.700 54.840 -0.136 0.000 0.816 112 L CB 2.213 44.230 42.059 -0.069 0.000 1.278 112 L HN 0.415 nan 8.230 nan 0.000 0.431 113 I N 1.706 122.226 120.570 -0.084 0.000 2.421 113 I HA -0.025 4.145 4.170 -0.000 0.000 0.291 113 I C 1.313 177.504 176.117 0.122 0.000 1.089 113 I CA 0.164 61.463 61.300 -0.002 0.000 1.354 113 I CB 0.605 38.683 38.000 0.130 0.000 1.413 113 I HN 0.722 nan 8.210 nan 0.000 0.513 114 H N 5.911 125.016 119.070 0.058 0.000 2.319 114 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 114 H C -0.281 174.964 175.328 -0.139 0.000 1.092 114 H CA 1.407 57.481 56.048 0.044 0.000 1.302 114 H CB 0.390 30.337 29.762 0.308 0.000 1.373 114 H HN 0.410 nan 8.280 nan 0.000 0.497 115 F N -1.210 118.933 119.950 0.322 0.000 2.601 115 F HA 0.282 4.809 4.527 -0.000 0.000 0.309 115 F C -2.173 173.711 175.800 0.140 0.000 1.089 115 F CA -2.562 55.539 58.000 0.169 0.000 0.940 115 F CB 2.077 41.048 39.000 -0.048 0.000 1.273 115 F HN -0.094 nan 8.300 nan 0.000 0.450 116 P HA 0.288 nan 4.420 nan 0.000 0.218 116 P C -0.752 176.452 177.300 -0.160 0.000 1.793 116 P CA 0.609 63.635 63.100 -0.124 0.000 0.941 116 P CB -0.129 31.098 31.700 -0.788 0.000 1.919 117 I N 0.306 120.765 120.570 -0.185 0.000 2.619 117 I HA 0.543 4.713 4.170 -0.000 0.000 0.292 117 I C -0.283 175.380 176.117 -0.757 0.000 1.100 117 I CA -1.190 59.872 61.300 -0.397 0.000 1.043 117 I CB 2.667 40.408 38.000 -0.433 0.000 1.239 117 I HN -0.050 nan 8.210 nan 0.000 0.420 118 A N 6.063 128.605 122.820 -0.463 0.000 2.508 118 A HA 0.679 4.999 4.320 -0.000 0.000 0.336 118 A C -0.742 176.857 177.584 0.025 0.000 1.360 118 A CA -0.340 51.446 52.037 -0.419 0.000 0.841 118 A CB -0.094 18.810 19.000 -0.160 0.000 1.136 118 A HN 0.420 nan 8.150 nan 0.000 0.489 119 F N 0.838 120.714 119.950 -0.122 0.000 2.444 119 F HA 0.364 4.891 4.527 -0.000 0.000 0.331 119 F C 1.030 176.781 175.800 -0.081 0.000 1.167 119 F CA -0.693 57.230 58.000 -0.127 0.000 1.262 119 F CB 0.721 39.607 39.000 -0.190 0.000 1.196 119 F HN 0.532 nan 8.300 nan 0.000 0.583 120 K N 1.910 122.355 120.400 0.075 0.000 2.451 120 K HA 0.047 4.367 4.320 -0.000 0.000 0.280 120 K C -0.634 176.029 176.600 0.104 0.000 1.020 120 K CA -0.013 56.306 56.287 0.053 0.000 1.008 120 K CB -0.238 32.215 32.500 -0.079 0.000 0.917 120 K HN 0.351 nan 8.250 nan 0.000 0.478 121 F N 4.728 124.713 119.950 0.057 0.000 2.602 121 F HA 0.258 4.785 4.527 -0.000 0.000 0.367 121 F C -0.651 175.209 175.800 0.100 0.000 1.126 121 F CA 0.154 58.223 58.000 0.116 0.000 1.321 121 F CB 0.504 39.602 39.000 0.164 0.000 1.094 121 F HN 0.200 nan 8.300 nan 0.000 0.594 122 V N 7.158 126.585 119.914 -0.812 0.000 2.569 122 V HA 0.304 4.424 4.120 -0.000 0.000 0.301 122 V C -2.253 173.321 176.094 -0.868 0.000 1.044 122 V CA -1.852 60.094 62.300 -0.589 0.000 0.874 122 V CB 1.764 33.509 31.823 -0.131 0.000 1.002 122 V HN 0.671 nan 8.190 nan 0.000 0.424 123 P HA 0.231 nan 4.420 nan 0.000 0.267 123 P C 1.130 178.433 177.300 0.005 0.000 1.200 123 P CA 0.137 63.078 63.100 -0.265 0.000 0.772 123 P CB 0.776 32.467 31.700 -0.016 0.000 0.855 124 I N 1.408 122.051 120.570 0.122 0.000 2.264 124 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 124 I C 1.635 177.811 176.117 0.097 0.000 1.111 124 I CA 1.675 63.057 61.300 0.136 0.000 1.382 124 I CB -0.411 37.556 38.000 -0.055 0.000 1.060 124 I HN 0.409 nan 8.210 nan 0.000 0.418 125 E N 0.523 120.757 120.200 0.058 0.000 2.150 125 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 125 E C 1.879 178.508 176.600 0.050 0.000 0.985 125 E CA 0.919 57.345 56.400 0.043 0.000 0.814 125 E CB -0.194 29.528 29.700 0.036 0.000 0.752 125 E HN 0.397 nan 8.360 nan 0.000 0.466 126 E N 0.919 121.151 120.200 0.053 0.000 2.028 126 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 126 E C 0.206 176.827 176.600 0.035 0.000 0.988 126 E CA 1.181 57.608 56.400 0.044 0.000 0.799 126 E CB 0.274 30.009 29.700 0.058 0.000 0.755 126 E HN 0.010 nan 8.360 nan 0.000 0.447 127 K N -1.183 119.271 120.400 0.089 0.000 2.561 127 K HA 0.235 4.555 4.320 -0.000 0.000 0.254 127 K C -2.205 174.521 176.600 0.211 0.000 0.942 127 K CA -0.736 55.597 56.287 0.075 0.000 0.818 127 K CB 0.930 33.411 32.500 -0.032 0.000 1.306 127 K HN 0.070 nan 8.250 nan 0.000 0.435 128 Y N 4.436 124.755 120.300 0.031 0.000 2.358 128 Y HA 0.369 4.919 4.550 -0.000 0.000 0.324 128 Y C -2.427 173.487 175.900 0.024 0.000 1.123 128 Y CA -1.338 56.801 58.100 0.065 0.000 1.067 128 Y CB 1.421 39.931 38.460 0.082 0.000 1.230 128 Y HN 0.531 nan 8.280 nan 0.000 0.429 129 P HA 0.326 nan 4.420 nan 0.000 0.277 129 P C -2.505 174.624 177.300 -0.286 0.000 1.240 129 P CA -1.348 61.289 63.100 -0.771 0.000 0.798 129 P CB 1.543 32.779 31.700 -0.773 0.000 0.979 130 P HA -0.094 nan 4.420 nan 0.000 0.222 130 P C 1.043 178.349 177.300 0.011 0.000 1.153 130 P CA 1.404 64.542 63.100 0.064 0.000 0.798 130 P CB -0.117 31.720 31.700 0.227 0.000 0.796 131 G N 0.960 109.644 108.800 -0.192 0.000 2.583 131 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.292 131 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.292 131 G C 0.330 175.391 174.900 0.270 0.000 1.203 131 G CA 0.390 45.328 45.100 -0.270 0.000 0.987 131 G HN 0.156 nan 8.290 nan 0.000 0.554 132 F N 0.843 120.796 119.950 0.005 0.000 2.773 132 F HA 0.350 4.877 4.527 -0.000 0.000 0.304 132 F C 1.055 176.519 175.800 -0.561 0.000 1.129 132 F CA -0.486 57.342 58.000 -0.288 0.000 1.378 132 F CB -0.806 37.991 39.000 -0.338 0.000 1.095 132 F HN 0.382 nan 8.300 nan 0.000 0.565 133 Y N -0.029 120.137 120.300 -0.224 0.000 2.465 133 Y HA 0.183 4.733 4.550 -0.000 0.000 0.331 133 Y C 0.426 176.128 175.900 -0.331 0.000 1.102 133 Y CA -0.810 57.118 58.100 -0.286 0.000 1.358 133 Y CB 0.600 38.959 38.460 -0.169 0.000 1.213 133 Y HN 0.057 nan 8.280 nan 0.000 0.525 134 C N 5.050 123.747 119.300 -1.005 0.000 2.849 134 C HA 0.383 4.843 4.460 -0.000 0.000 0.271 134 C C 1.345 175.821 174.990 -0.857 0.000 1.519 134 C CA -0.058 58.461 59.018 -0.831 0.000 1.783 134 C CB -0.592 26.700 27.740 -0.746 0.000 2.869 134 C HN 1.246 nan 8.230 nan 0.000 0.527 135 G N 1.966 109.865 108.800 -1.502 0.000 2.148 135 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 135 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 135 G C -0.305 174.350 174.900 -0.408 0.000 0.981 135 G CA 0.743 45.360 45.100 -0.805 0.000 0.670 135 G HN 0.577 nan 8.290 nan 0.000 0.528 136 D N -0.994 119.150 120.400 -0.426 0.000 2.668 136 D HA 0.567 5.207 4.640 -0.000 0.000 0.247 136 D C 1.152 177.390 176.300 -0.103 0.000 1.268 136 D CA 1.439 55.337 54.000 -0.169 0.000 0.842 136 D CB -0.063 40.639 40.800 -0.165 0.000 1.399 136 D HN 1.396 nan 8.370 nan 0.000 0.530 137 G N 2.887 111.716 108.800 0.049 0.000 2.596 137 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.295 137 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.295 137 G C 0.766 175.670 174.900 0.006 0.000 1.240 137 G CA 0.245 45.377 45.100 0.052 0.000 0.985 137 G HN 0.487 nan 8.290 nan 0.000 0.555 138 N N 2.152 120.822 118.700 -0.050 0.000 2.322 138 N HA 0.041 4.781 4.740 -0.000 0.000 0.194 138 N C 0.285 175.664 175.510 -0.218 0.000 1.126 138 N CA 0.126 53.108 53.050 -0.113 0.000 0.845 138 N CB -0.157 38.303 38.487 -0.044 0.000 0.976 138 N HN 0.440 nan 8.380 nan 0.000 0.475 139 N N 0.897 119.480 118.700 -0.194 0.000 2.530 139 N HA 0.104 4.844 4.740 -0.000 0.000 0.273 139 N C -0.303 174.984 175.510 -0.372 0.000 1.173 139 N CA 0.122 53.068 53.050 -0.173 0.000 0.967 139 N CB 0.493 38.916 38.487 -0.108 0.000 1.109 139 N HN -0.060 nan 8.380 nan 0.000 0.453 140 F N 0.510 120.283 119.950 -0.296 0.000 2.396 140 F HA 0.341 4.868 4.527 -0.000 0.000 0.343 140 F C 0.569 176.026 175.800 -0.572 0.000 1.104 140 F CA -0.469 57.216 58.000 -0.524 0.000 1.161 140 F CB 0.928 39.667 39.000 -0.435 0.000 1.146 140 F HN -0.003 nan 8.300 nan 0.000 0.522 141 V N 3.771 123.302 119.914 -0.638 0.000 2.760 141 V HA 0.422 4.542 4.120 -0.000 0.000 0.309 141 V C -1.006 174.749 176.094 -0.565 0.000 1.077 141 V CA -1.196 60.828 62.300 -0.460 0.000 0.910 141 V CB 1.640 33.304 31.823 -0.265 0.000 1.008 141 V HN 0.543 nan 8.190 nan 0.000 0.424 142 Y N 1.121 121.461 120.300 0.068 0.000 2.602 142 Y HA 0.701 5.251 4.550 -0.000 0.000 0.330 142 Y C 0.381 176.316 175.900 0.057 0.000 1.114 142 Y CA -1.028 57.125 58.100 0.089 0.000 1.182 142 Y CB 1.471 39.972 38.460 0.068 0.000 1.305 142 Y HN 0.559 nan 8.280 nan 0.000 0.502 143 E N -0.004 120.331 120.200 0.225 0.000 2.256 143 E HA 0.233 4.583 4.350 -0.000 0.000 0.267 143 E C -1.578 175.091 176.600 0.114 0.000 0.892 143 E CA -0.984 55.503 56.400 0.144 0.000 0.775 143 E CB 1.520 31.303 29.700 0.137 0.000 1.207 143 E HN 0.457 nan 8.360 nan 0.000 0.420 144 D N 1.667 122.119 120.400 0.087 0.000 2.608 144 D HA 0.131 4.771 4.640 -0.000 0.000 0.224 144 D C -1.062 175.280 176.300 0.069 0.000 1.123 144 D CA 0.213 54.251 54.000 0.063 0.000 1.030 144 D CB 0.189 41.018 40.800 0.049 0.000 1.093 144 D HN -0.010 nan 8.370 nan 0.000 0.497 145 V N 3.377 123.341 119.914 0.082 0.000 2.304 145 V HA 0.283 4.403 4.120 -0.000 0.000 0.278 145 V C -1.975 174.186 176.094 0.111 0.000 1.018 145 V CA -1.742 60.622 62.300 0.107 0.000 0.814 145 V CB 1.324 33.240 31.823 0.155 0.000 1.021 145 V HN 0.201 nan 8.190 nan 0.000 0.440 146 P HA 0.170 nan 4.420 nan 0.000 0.266 146 P C 1.280 178.658 177.300 0.130 0.000 1.195 146 P CA -0.296 62.852 63.100 0.080 0.000 0.768 146 P CB 0.670 32.408 31.700 0.063 0.000 0.838 147 I N 1.829 122.478 120.570 0.133 0.000 2.145 147 I HA -0.235 3.935 4.170 -0.000 0.000 0.244 147 I C 2.042 178.298 176.117 0.231 0.000 1.075 147 I CA 1.630 63.054 61.300 0.207 0.000 1.332 147 I CB -1.458 36.663 38.000 0.201 0.000 1.033 147 I HN 0.404 nan 8.210 nan 0.000 0.410 148 L N 0.876 122.207 121.223 0.180 0.000 2.079 148 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 148 L C 2.471 179.470 176.870 0.215 0.000 1.081 148 L CA 1.813 56.778 54.840 0.207 0.000 0.752 148 L CB -0.653 41.486 42.059 0.132 0.000 0.896 148 L HN 0.174 nan 8.230 nan 0.000 0.433 149 E N -0.678 119.616 120.200 0.157 0.000 2.077 149 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 149 E C 2.116 178.794 176.600 0.129 0.000 0.989 149 E CA 1.828 58.303 56.400 0.126 0.000 0.800 149 E CB -0.639 29.123 29.700 0.103 0.000 0.746 149 E HN 0.528 nan 8.360 nan 0.000 0.452 150 T N 1.016 115.661 114.554 0.151 0.000 2.746 150 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 150 T C 1.447 176.220 174.700 0.123 0.000 1.039 150 T CA 1.028 63.193 62.100 0.107 0.000 1.142 150 T CB -0.358 68.539 68.868 0.049 0.000 0.866 150 T HN 0.385 nan 8.240 nan 0.000 0.444 151 W N 2.309 123.623 121.300 0.024 0.000 2.333 151 W HA -0.152 4.508 4.660 -0.000 0.000 0.316 151 W C 2.036 178.571 176.519 0.027 0.000 1.215 151 W CA 1.299 58.657 57.345 0.020 0.000 1.278 151 W CB -0.207 29.271 29.460 0.030 0.000 1.154 151 W HN 0.252 nan 8.180 nan 0.000 0.486 152 K N 0.053 120.520 120.400 0.112 0.000 2.103 152 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 152 K C 2.211 178.772 176.600 -0.066 0.000 1.048 152 K CA 1.688 57.983 56.287 0.014 0.000 0.930 152 K CB -0.545 32.003 32.500 0.080 0.000 0.716 152 K HN 0.108 nan 8.250 nan 0.000 0.444 153 A N 1.156 123.953 122.820 -0.038 0.000 1.972 153 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 153 A C 2.048 179.573 177.584 -0.098 0.000 1.169 153 A CA 1.146 53.158 52.037 -0.042 0.000 0.635 153 A CB -0.461 18.540 19.000 0.001 0.000 0.810 153 A HN 0.168 nan 8.150 nan 0.000 0.446 154 L N -0.902 120.202 121.223 -0.198 0.000 2.156 154 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 154 L C 2.494 179.159 176.870 -0.341 0.000 1.095 154 L CA 1.245 55.917 54.840 -0.279 0.000 0.770 154 L CB -0.455 41.305 42.059 -0.498 0.000 0.914 154 L HN 0.485 nan 8.230 nan 0.000 0.439 155 E N 0.068 120.027 120.200 -0.402 0.000 2.106 155 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 155 E C 2.061 178.575 176.600 -0.144 0.000 0.984 155 E CA 0.883 57.116 56.400 -0.280 0.000 0.806 155 E CB 0.049 29.622 29.700 -0.212 0.000 0.750 155 E HN 0.307 nan 8.360 nan 0.000 0.458 156 K N 0.955 121.289 120.400 -0.112 0.000 2.097 156 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 156 K C 1.979 178.538 176.600 -0.069 0.000 1.049 156 K CA 0.829 57.075 56.287 -0.068 0.000 0.933 156 K CB 0.038 32.510 32.500 -0.047 0.000 0.717 156 K HN 0.074 nan 8.250 nan 0.000 0.442 157 L N 0.252 121.426 121.223 -0.081 0.000 2.291 157 L HA -0.101 4.238 4.340 -0.000 0.000 0.214 157 L C 2.078 178.899 176.870 -0.082 0.000 1.120 157 L CA 0.257 55.052 54.840 -0.075 0.000 0.799 157 L CB -0.031 41.987 42.059 -0.068 0.000 0.925 157 L HN 0.002 nan 8.230 nan 0.000 0.446 158 V N -0.059 119.798 119.914 -0.094 0.000 2.453 158 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 158 V C 2.670 178.726 176.094 -0.064 0.000 1.048 158 V CA 1.597 63.849 62.300 -0.080 0.000 1.049 158 V CB -0.552 31.223 31.823 -0.081 0.000 0.672 158 V HN 0.458 nan 8.190 nan 0.000 0.457 159 A N 0.030 122.815 122.820 -0.059 0.000 2.015 159 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 159 A C 2.215 179.773 177.584 -0.044 0.000 1.163 159 A CA 1.539 53.549 52.037 -0.045 0.000 0.646 159 A CB -0.465 18.513 19.000 -0.038 0.000 0.806 159 A HN 0.554 nan 8.150 nan 0.000 0.448 160 A N -1.644 121.147 122.820 -0.049 0.000 2.235 160 A HA 0.397 4.717 4.320 -0.000 0.000 0.208 160 A C 1.842 179.398 177.584 -0.048 0.000 1.172 160 A CA 1.187 53.197 52.037 -0.045 0.000 0.786 160 A CB -1.002 17.970 19.000 -0.046 0.000 0.804 160 A HN 1.807 nan 8.150 nan 0.000 0.479 161 G N -0.406 108.358 108.800 -0.059 0.000 2.162 161 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 161 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 161 G C 0.873 175.737 174.900 -0.060 0.000 0.976 161 G CA 0.855 45.911 45.100 -0.073 0.000 0.655 161 G HN 0.571 nan 8.290 nan 0.000 0.533 162 K N -0.564 119.804 120.400 -0.053 0.000 2.426 162 K HA 0.403 4.723 4.320 -0.000 0.000 0.193 162 K C 0.691 177.259 176.600 -0.053 0.000 1.028 162 K CA 0.599 56.861 56.287 -0.040 0.000 1.047 162 K CB 0.443 32.890 32.500 -0.088 0.000 0.821 162 K HN 0.523 nan 8.250 nan 0.000 0.513 163 I N 0.480 121.004 120.570 -0.077 0.000 2.607 163 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 163 I C 0.412 176.467 176.117 -0.105 0.000 1.129 163 I CA -0.747 60.506 61.300 -0.078 0.000 1.042 163 I CB 2.211 40.170 38.000 -0.068 0.000 1.242 163 I HN -0.265 nan 8.210 nan 0.000 0.421 164 K N 2.119 122.429 120.400 -0.149 0.000 2.067 164 K HA 0.243 4.562 4.320 -0.000 0.000 0.203 164 K C 0.270 176.866 176.600 -0.007 0.000 1.048 164 K CA 0.849 56.999 56.287 -0.228 0.000 0.954 164 K CB 0.166 32.331 32.500 -0.558 0.000 0.737 164 K HN 0.559 nan 8.250 nan 0.000 0.444 165 S N 0.437 116.153 115.700 0.027 0.000 2.549 165 S HA 0.589 5.059 4.470 -0.000 0.000 0.280 165 S C -0.242 174.431 174.600 0.121 0.000 1.109 165 S CA -0.920 57.363 58.200 0.138 0.000 0.905 165 S CB 2.056 65.398 63.200 0.237 0.000 1.081 165 S HN 0.237 nan 8.310 nan 0.000 0.477 166 I N -0.756 119.889 120.570 0.126 0.000 2.740 166 I HA 1.045 5.215 4.170 -0.000 0.000 0.303 166 I C 0.178 176.479 176.117 0.307 0.000 1.044 166 I CA -0.835 60.535 61.300 0.117 0.000 1.064 166 I CB 1.964 39.852 38.000 -0.187 0.000 1.249 166 I HN 0.752 nan 8.210 nan 0.000 0.433 167 G N 2.696 111.683 108.800 0.312 0.000 2.706 167 G HA2 0.695 4.655 3.960 -0.000 0.000 0.307 167 G HA3 0.695 4.655 3.960 -0.000 0.000 0.307 167 G C -1.231 173.741 174.900 0.121 0.000 1.307 167 G CA -0.269 44.985 45.100 0.257 0.000 0.790 167 G HN 1.073 nan 8.290 nan 0.000 0.503 168 V N -2.849 116.991 119.914 -0.123 0.000 3.102 168 V HA 0.941 5.061 4.120 -0.000 0.000 0.312 168 V C -0.390 175.612 176.094 -0.154 0.000 1.135 168 V CA -0.623 61.477 62.300 -0.333 0.000 1.022 168 V CB 1.416 32.517 31.823 -1.203 0.000 1.056 168 V HN 1.345 nan 8.190 nan 0.000 0.436 169 S N 1.716 117.407 115.700 -0.015 0.000 2.541 169 S HA 0.578 5.048 4.470 -0.000 0.000 0.280 169 S C -0.115 174.648 174.600 0.272 0.000 1.112 169 S CA -0.158 58.114 58.200 0.119 0.000 0.925 169 S CB 1.009 64.236 63.200 0.044 0.000 1.067 169 S HN 1.300 nan 8.310 nan 0.000 0.479 170 N N 1.139 120.032 118.700 0.323 0.000 2.754 170 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 170 N C -1.422 174.340 175.510 0.421 0.000 1.093 170 N CA 0.814 54.126 53.050 0.437 0.000 0.699 170 N CB -1.500 37.118 38.487 0.218 0.000 1.016 170 N HN 0.474 nan 8.380 nan 0.000 0.552 171 F N 1.508 121.545 119.950 0.145 0.000 2.404 171 F HA 0.429 4.956 4.527 -0.000 0.000 0.354 171 F C -1.394 174.476 175.800 0.117 0.000 1.122 171 F CA -1.961 56.081 58.000 0.070 0.000 1.080 171 F CB 1.102 40.120 39.000 0.031 0.000 1.131 171 F HN -0.077 nan 8.300 nan 0.000 0.471 172 P HA 0.183 nan 4.420 nan 0.000 0.279 172 P C 0.689 178.053 177.300 0.108 0.000 1.282 172 P CA -0.184 63.014 63.100 0.163 0.000 0.788 172 P CB 0.862 32.612 31.700 0.083 0.000 1.139 173 G N 0.247 109.074 108.800 0.046 0.000 2.459 173 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 173 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 173 G C 1.670 176.492 174.900 -0.130 0.000 1.183 173 G CA 1.323 46.389 45.100 -0.057 0.000 0.776 173 G HN 0.594 nan 8.290 nan 0.000 0.552 174 A N 0.128 122.874 122.820 -0.123 0.000 1.940 174 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 174 A C 2.394 179.933 177.584 -0.074 0.000 1.176 174 A CA 1.827 53.789 52.037 -0.124 0.000 0.631 174 A CB -0.443 18.492 19.000 -0.108 0.000 0.814 174 A HN 0.410 nan 8.150 nan 0.000 0.446 175 L N -1.047 120.147 121.223 -0.049 0.000 2.056 175 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 175 L C 2.268 179.219 176.870 0.135 0.000 1.078 175 L CA 1.826 56.652 54.840 -0.023 0.000 0.749 175 L CB -0.548 41.403 42.059 -0.180 0.000 0.901 175 L HN 0.393 nan 8.230 nan 0.000 0.433 176 L N -1.120 120.233 121.223 0.216 0.000 2.083 176 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 176 L C 2.275 179.230 176.870 0.142 0.000 1.083 176 L CA 1.676 56.653 54.840 0.228 0.000 0.752 176 L CB -0.783 41.434 42.059 0.264 0.000 0.899 176 L HN 0.347 nan 8.230 nan 0.000 0.433 177 L N -0.267 121.012 121.223 0.093 0.000 2.012 177 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 177 L C 2.128 179.016 176.870 0.031 0.000 1.073 177 L CA 2.323 57.202 54.840 0.065 0.000 0.748 177 L CB -1.013 40.973 42.059 -0.122 0.000 0.891 177 L HN 0.445 nan 8.230 nan 0.000 0.431 178 D N -1.162 119.240 120.400 0.002 0.000 2.117 178 D HA -0.217 4.423 4.640 -0.000 0.000 0.197 178 D C 2.132 178.423 176.300 -0.014 0.000 0.987 178 D CA 1.280 55.276 54.000 -0.007 0.000 0.829 178 D CB -0.129 40.662 40.800 -0.015 0.000 0.961 178 D HN 0.313 nan 8.370 nan 0.000 0.460 179 L N 0.291 121.501 121.223 -0.022 0.000 2.046 179 L HA -0.068 4.271 4.340 -0.000 0.000 0.208 179 L C 2.045 178.817 176.870 -0.164 0.000 1.077 179 L CA 1.483 56.249 54.840 -0.124 0.000 0.747 179 L CB -0.618 41.309 42.059 -0.220 0.000 0.896 179 L HN 0.174 nan 8.230 nan 0.000 0.432 180 L N -0.718 120.444 121.223 -0.102 0.000 2.129 180 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 180 L C 2.704 179.553 176.870 -0.035 0.000 1.087 180 L CA 1.416 56.212 54.840 -0.072 0.000 0.757 180 L CB -0.478 41.584 42.059 0.004 0.000 0.896 180 L HN 0.311 nan 8.230 nan 0.000 0.434 181 R N -0.666 119.824 120.500 -0.017 0.000 2.148 181 R HA -0.034 4.306 4.340 -0.000 0.000 0.223 181 R C 2.138 178.440 176.300 0.003 0.000 1.088 181 R CA 1.035 57.134 56.100 -0.001 0.000 0.985 181 R CB -0.346 29.956 30.300 0.003 0.000 0.880 181 R HN 0.372 nan 8.270 nan 0.000 0.451 182 G N 0.321 109.118 108.800 -0.006 0.000 2.921 182 G HA2 0.202 4.162 3.960 -0.000 0.000 0.213 182 G HA3 0.202 4.162 3.960 -0.000 0.000 0.213 182 G C 0.252 175.187 174.900 0.058 0.000 1.143 182 G CA 0.034 45.150 45.100 0.026 0.000 0.764 182 G HN 0.301 nan 8.290 nan 0.000 0.542 183 A N 0.188 123.015 122.820 0.012 0.000 2.440 183 A HA 0.550 4.870 4.320 -0.000 0.000 0.251 183 A C 1.357 179.035 177.584 0.156 0.000 1.089 183 A CA 0.396 52.499 52.037 0.110 0.000 0.779 183 A CB 0.594 19.543 19.000 -0.084 0.000 1.022 183 A HN 0.091 nan 8.150 nan 0.000 0.492 184 T N 2.348 117.038 114.554 0.227 0.000 2.866 184 T HA 0.140 4.490 4.350 -0.000 0.000 0.250 184 T C 0.758 175.554 174.700 0.160 0.000 1.033 184 T CA 0.838 63.024 62.100 0.145 0.000 1.145 184 T CB -0.184 68.752 68.868 0.112 0.000 0.866 184 T HN 0.540 nan 8.240 nan 0.000 0.434 185 I N 2.600 123.317 120.570 0.246 0.000 2.325 185 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 185 I C -0.009 176.324 176.117 0.360 0.000 1.019 185 I CA -0.815 60.626 61.300 0.236 0.000 1.302 185 I CB 0.862 38.968 38.000 0.178 0.000 1.401 185 I HN -0.105 nan 8.210 nan 0.000 0.485 186 K N 8.050 128.568 120.400 0.198 0.000 2.270 186 K HA 0.279 4.599 4.320 -0.000 0.000 0.276 186 K C -2.235 174.472 176.600 0.180 0.000 1.023 186 K CA -1.919 54.440 56.287 0.119 0.000 0.955 186 K CB 0.283 32.797 32.500 0.024 0.000 0.975 186 K HN 0.281 nan 8.250 nan 0.000 0.471 187 P HA -0.030 nan 4.420 nan 0.000 0.262 187 P C -0.051 177.285 177.300 0.061 0.000 1.199 187 P CA 0.206 63.349 63.100 0.072 0.000 0.763 187 P CB 0.565 32.064 31.700 -0.336 0.000 0.790 188 A N 4.148 127.050 122.820 0.137 0.000 2.016 188 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 188 A C 0.897 178.509 177.584 0.047 0.000 1.162 188 A CA 1.118 53.208 52.037 0.088 0.000 0.662 188 A CB 0.078 19.160 19.000 0.137 0.000 0.812 188 A HN 0.440 nan 8.150 nan 0.000 0.450 189 V N -0.822 119.121 119.914 0.049 0.000 3.007 189 V HA 0.529 4.649 4.120 -0.000 0.000 0.311 189 V C -1.348 174.732 176.094 -0.023 0.000 1.120 189 V CA -0.690 61.620 62.300 0.018 0.000 0.980 189 V CB 1.945 33.806 31.823 0.063 0.000 1.033 189 V HN 0.315 nan 8.190 nan 0.000 0.429 190 L N 2.999 124.204 121.223 -0.031 0.000 2.372 190 L HA 0.579 4.919 4.340 -0.000 0.000 0.273 190 L C -0.548 176.331 176.870 0.016 0.000 0.989 190 L CA 0.138 54.960 54.840 -0.029 0.000 0.841 190 L CB 1.562 43.602 42.059 -0.031 0.000 1.225 190 L HN 0.804 nan 8.230 nan 0.000 0.414 191 Q N 4.458 124.298 119.800 0.066 0.000 2.340 191 Q HA 0.720 5.060 4.340 -0.000 0.000 0.259 191 Q C -1.279 174.860 176.000 0.232 0.000 0.964 191 Q CA -0.608 55.282 55.803 0.145 0.000 0.900 191 Q CB 1.484 30.326 28.738 0.174 0.000 1.228 191 Q HN 0.688 nan 8.270 nan 0.000 0.449 192 V N 0.179 120.165 119.914 0.121 0.000 3.130 192 V HA 0.522 4.642 4.120 -0.000 0.000 0.310 192 V C -0.581 175.106 176.094 -0.678 0.000 1.158 192 V CA -1.225 61.047 62.300 -0.045 0.000 1.029 192 V CB 1.774 33.587 31.823 -0.015 0.000 1.057 192 V HN 0.835 nan 8.190 nan 0.000 0.436 193 E N 1.196 120.744 120.200 -1.087 0.000 2.415 193 E HA 0.251 4.601 4.350 -0.000 0.000 0.263 193 E C -1.142 175.204 176.600 -0.424 0.000 0.995 193 E CA 0.219 55.978 56.400 -1.068 0.000 0.915 193 E CB 0.250 29.687 29.700 -0.439 0.000 0.951 193 E HN 0.947 nan 8.360 nan 0.000 0.449 194 H N 3.620 122.467 119.070 -0.371 0.000 3.149 194 H HA 0.317 4.873 4.556 -0.000 0.000 0.334 194 H C -1.634 173.688 175.328 -0.009 0.000 1.000 194 H CA -0.484 55.416 56.048 -0.247 0.000 1.415 194 H CB 0.594 30.263 29.762 -0.155 0.000 1.819 194 H HN 0.687 nan 8.280 nan 0.000 0.486 195 H N 1.496 120.475 119.070 -0.153 0.000 2.987 195 H HA 0.257 4.813 4.556 -0.000 0.000 0.316 195 H C -2.777 172.397 175.328 -0.257 0.000 1.380 195 H CA -2.288 53.723 56.048 -0.062 0.000 1.160 195 H CB 0.238 29.980 29.762 -0.033 0.000 1.865 195 H HN 0.271 nan 8.280 nan 0.000 0.521 196 P HA -0.198 nan 4.420 nan 0.000 0.219 196 P C 0.283 177.427 177.300 -0.260 0.000 1.145 196 P CA 1.630 64.312 63.100 -0.698 0.000 0.813 196 P CB -0.068 31.043 31.700 -0.983 0.000 0.771 197 Y N -2.349 118.057 120.300 0.176 0.000 2.503 197 Y HA 0.273 4.823 4.550 -0.000 0.000 0.278 197 Y C 1.189 177.114 175.900 0.042 0.000 1.111 197 Y CA -0.236 57.940 58.100 0.127 0.000 1.270 197 Y CB -0.136 38.425 38.460 0.168 0.000 1.063 197 Y HN -0.139 nan 8.280 nan 0.000 0.548 198 L N 0.506 121.744 121.223 0.025 0.000 2.470 198 L HA 0.351 4.691 4.340 -0.000 0.000 0.253 198 L C 0.379 177.114 176.870 -0.224 0.000 1.163 198 L CA 0.127 54.846 54.840 -0.202 0.000 0.932 198 L CB 0.745 42.555 42.059 -0.415 0.000 1.213 198 L HN 0.022 nan 8.230 nan 0.000 0.485 199 Q N 0.782 120.550 119.800 -0.053 0.000 2.212 199 Q HA 0.078 4.418 4.340 -0.000 0.000 0.199 199 Q C -0.063 175.998 176.000 0.101 0.000 0.950 199 Q CA 0.369 56.199 55.803 0.044 0.000 0.863 199 Q CB 0.136 28.986 28.738 0.187 0.000 0.944 199 Q HN 0.651 nan 8.270 nan 0.000 0.465 200 Q N 0.418 120.241 119.800 0.037 0.000 2.406 200 Q HA -0.191 4.149 4.340 -0.000 0.000 0.339 200 Q C -1.787 174.243 176.000 0.050 0.000 1.337 200 Q CA 0.236 56.057 55.803 0.030 0.000 0.985 200 Q CB -0.953 27.792 28.738 0.013 0.000 1.216 200 Q HN 0.418 nan 8.270 nan 0.000 0.415 201 P HA -0.235 nan 4.420 nan 0.000 0.216 201 P C 0.717 178.026 177.300 0.015 0.000 1.150 201 P CA 1.415 64.534 63.100 0.032 0.000 0.843 201 P CB 0.114 31.835 31.700 0.035 0.000 0.787 202 K N -0.800 119.613 120.400 0.021 0.000 2.097 202 K HA -0.087 4.232 4.320 -0.000 0.000 0.205 202 K C 2.278 178.917 176.600 0.066 0.000 1.050 202 K CA 0.746 57.052 56.287 0.030 0.000 0.938 202 K CB -0.670 31.839 32.500 0.014 0.000 0.718 202 K HN 0.070 nan 8.250 nan 0.000 0.442 203 L N 1.475 122.733 121.223 0.058 0.000 2.017 203 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 203 L C 1.904 178.828 176.870 0.090 0.000 1.073 203 L CA 1.530 56.430 54.840 0.100 0.000 0.745 203 L CB -0.292 41.809 42.059 0.071 0.000 0.894 203 L HN 0.059 nan 8.230 nan 0.000 0.432 204 I N 0.012 120.586 120.570 0.007 0.000 2.163 204 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 204 I C 2.565 178.643 176.117 -0.064 0.000 1.085 204 I CA 1.588 62.844 61.300 -0.074 0.000 1.347 204 I CB -1.372 36.545 38.000 -0.139 0.000 1.044 204 I HN 0.528 nan 8.210 nan 0.000 0.408 205 E N 0.549 120.734 120.200 -0.025 0.000 2.031 205 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 205 E C 2.352 178.950 176.600 -0.002 0.000 0.994 205 E CA 1.353 57.738 56.400 -0.026 0.000 0.800 205 E CB -0.263 29.437 29.700 -0.001 0.000 0.752 205 E HN 0.314 nan 8.360 nan 0.000 0.447 206 F N 1.340 121.256 119.950 -0.056 0.000 2.069 206 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 206 F C 2.070 177.838 175.800 -0.053 0.000 1.113 206 F CA 1.935 59.907 58.000 -0.048 0.000 1.214 206 F CB -0.795 38.183 39.000 -0.037 0.000 0.978 206 F HN 0.082 nan 8.300 nan 0.000 0.474 207 A N 0.153 122.786 122.820 -0.310 0.000 1.883 207 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 207 A C 2.171 179.549 177.584 -0.344 0.000 1.186 207 A CA 1.925 53.720 52.037 -0.405 0.000 0.624 207 A CB -0.986 17.932 19.000 -0.137 0.000 0.822 207 A HN 0.654 nan 8.150 nan 0.000 0.444 208 Q N -0.740 118.920 119.800 -0.232 0.000 2.050 208 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 208 Q C 2.218 178.095 176.000 -0.204 0.000 0.980 208 Q CA 1.677 57.365 55.803 -0.192 0.000 0.840 208 Q CB -0.239 28.405 28.738 -0.157 0.000 0.898 208 Q HN 0.716 nan 8.270 nan 0.000 0.424 209 K N 0.526 120.796 120.400 -0.218 0.000 2.152 209 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 209 K C 1.645 178.101 176.600 -0.240 0.000 1.048 209 K CA 1.115 57.289 56.287 -0.189 0.000 0.933 209 K CB -0.039 32.378 32.500 -0.138 0.000 0.721 209 K HN 0.151 nan 8.250 nan 0.000 0.447 210 A N 0.056 122.638 122.820 -0.395 0.000 2.238 210 A HA 0.180 4.500 4.320 -0.000 0.000 0.208 210 A C 1.238 178.681 177.584 -0.235 0.000 1.177 210 A CA 0.828 52.643 52.037 -0.371 0.000 0.804 210 A CB -0.332 18.293 19.000 -0.625 0.000 0.823 210 A HN 0.538 nan 8.150 nan 0.000 0.482 211 G N -1.574 107.106 108.800 -0.200 0.000 2.143 211 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.249 211 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.249 211 G C 0.104 174.928 174.900 -0.125 0.000 0.981 211 G CA 0.164 45.181 45.100 -0.137 0.000 0.665 211 G HN 0.783 nan 8.290 nan 0.000 0.528 212 V N 1.529 121.345 119.914 -0.163 0.000 2.432 212 V HA 0.506 4.626 4.120 -0.000 0.000 0.275 212 V C 0.970 176.996 176.094 -0.113 0.000 1.043 212 V CA 0.048 62.270 62.300 -0.129 0.000 0.925 212 V CB 1.497 33.225 31.823 -0.158 0.000 0.985 212 V HN 0.294 nan 8.190 nan 0.000 0.466 213 T N 6.617 121.125 114.554 -0.076 0.000 2.851 213 T HA 0.371 4.721 4.350 -0.000 0.000 0.298 213 T C 0.071 174.724 174.700 -0.078 0.000 0.977 213 T CA -0.149 61.906 62.100 -0.076 0.000 1.126 213 T CB 0.238 69.076 68.868 -0.049 0.000 0.916 213 T HN 0.280 nan 8.240 nan 0.000 0.529 214 I N 3.776 124.280 120.570 -0.109 0.000 2.371 214 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 214 I C 0.787 176.843 176.117 -0.103 0.000 1.028 214 I CA -0.171 61.055 61.300 -0.123 0.000 1.345 214 I CB 0.636 38.513 38.000 -0.206 0.000 1.407 214 I HN 0.533 nan 8.210 nan 0.000 0.501 215 T N 6.094 120.617 114.554 -0.052 0.000 2.770 215 T HA 0.600 4.950 4.350 -0.000 0.000 0.283 215 T C 0.203 174.915 174.700 0.019 0.000 0.988 215 T CA -0.436 61.660 62.100 -0.006 0.000 0.957 215 T CB 1.456 70.351 68.868 0.046 0.000 0.930 215 T HN 0.713 nan 8.240 nan 0.000 0.443 216 A N 3.642 126.468 122.820 0.010 0.000 2.327 216 A HA 0.746 5.066 4.320 -0.000 0.000 0.283 216 A C -0.796 176.891 177.584 0.172 0.000 1.127 216 A CA -0.544 51.520 52.037 0.046 0.000 0.810 216 A CB 0.153 19.197 19.000 0.073 0.000 1.066 216 A HN 0.863 nan 8.150 nan 0.000 0.492 217 Y N -0.884 119.514 120.300 0.164 0.000 2.545 217 Y HA 0.604 5.154 4.550 -0.000 0.000 0.348 217 Y C 0.247 176.308 175.900 0.268 0.000 1.002 217 Y CA -1.251 56.963 58.100 0.189 0.000 1.039 217 Y CB 1.013 39.600 38.460 0.212 0.000 1.271 217 Y HN 0.891 nan 8.280 nan 0.000 0.467 218 S N 0.758 116.771 115.700 0.522 0.000 3.749 218 S HA -0.254 4.216 4.470 -0.000 0.000 0.348 218 S C 1.005 175.778 174.600 0.287 0.000 1.045 218 S CA 0.872 59.360 58.200 0.481 0.000 1.051 218 S CB -1.880 61.821 63.200 0.835 0.000 0.898 218 S HN 0.794 nan 8.310 nan 0.000 0.472 219 S N -0.295 115.414 115.700 0.016 0.000 2.420 219 S HA -0.077 4.393 4.470 -0.000 0.000 0.237 219 S C 0.986 175.500 174.600 -0.143 0.000 1.023 219 S CA 1.283 59.417 58.200 -0.110 0.000 0.991 219 S CB -0.279 62.693 63.200 -0.381 0.000 0.792 219 S HN 0.759 nan 8.310 nan 0.000 0.488 220 F N 1.321 121.330 119.950 0.098 0.000 2.664 220 F HA 0.301 4.828 4.527 -0.000 0.000 0.301 220 F C 1.839 177.501 175.800 -0.231 0.000 1.126 220 F CA -0.249 57.687 58.000 -0.106 0.000 1.373 220 F CB -0.441 38.553 39.000 -0.009 0.000 1.042 220 F HN 0.314 nan 8.300 nan 0.000 0.535 221 G N 2.479 111.251 108.800 -0.047 0.000 2.591 221 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.298 221 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.298 221 G C -1.269 173.466 174.900 -0.274 0.000 1.195 221 G CA 0.176 45.053 45.100 -0.370 0.000 0.989 221 G HN 0.231 nan 8.290 nan 0.000 0.551 222 P HA -0.071 nan 4.420 nan 0.000 0.225 222 P C 1.504 178.672 177.300 -0.219 0.000 1.148 222 P CA 1.901 64.487 63.100 -0.856 0.000 0.779 222 P CB -0.051 31.235 31.700 -0.691 0.000 0.780 223 Q N 1.226 120.968 119.800 -0.097 0.000 2.029 223 Q HA -0.198 4.142 4.340 -0.000 0.000 0.209 223 Q C 2.498 178.504 176.000 0.009 0.000 0.999 223 Q CA 2.642 58.460 55.803 0.025 0.000 0.857 223 Q CB -1.466 27.361 28.738 0.149 0.000 0.926 223 Q HN 0.160 nan 8.270 nan 0.000 0.415 224 S N -1.429 114.267 115.700 -0.006 0.000 2.400 224 S HA -0.106 4.364 4.470 -0.000 0.000 0.232 224 S C 1.520 175.863 174.600 -0.429 0.000 1.025 224 S CA 1.296 59.355 58.200 -0.235 0.000 0.993 224 S CB -0.353 62.685 63.200 -0.270 0.000 0.808 224 S HN 0.469 nan 8.310 nan 0.000 0.478 225 F N 1.221 121.150 119.950 -0.036 0.000 2.473 225 F HA 0.120 4.647 4.527 -0.000 0.000 0.294 225 F C 2.298 178.083 175.800 -0.024 0.000 1.103 225 F CA 0.666 58.672 58.000 0.009 0.000 1.442 225 F CB -0.643 38.391 39.000 0.057 0.000 1.097 225 F HN 0.154 nan 8.300 nan 0.000 0.547 226 V N -1.709 118.248 119.914 0.072 0.000 2.626 226 V HA -0.194 3.926 4.120 -0.000 0.000 0.252 226 V C 1.737 177.834 176.094 0.005 0.000 1.067 226 V CA 1.661 63.986 62.300 0.042 0.000 1.081 226 V CB -0.956 30.877 31.823 0.017 0.000 0.686 226 V HN 0.340 nan 8.190 nan 0.000 0.468 227 E N 0.575 120.744 120.200 -0.051 0.000 2.153 227 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 227 E C 1.870 178.415 176.600 -0.092 0.000 0.988 227 E CA 1.604 57.947 56.400 -0.095 0.000 0.811 227 E CB -0.249 29.345 29.700 -0.177 0.000 0.746 227 E HN 0.613 nan 8.360 nan 0.000 0.466 228 M N 0.510 120.067 119.600 -0.071 0.000 2.493 228 M HA 0.090 4.570 4.480 -0.000 0.000 0.244 228 M C 0.107 176.441 176.300 0.057 0.000 1.182 228 M CA -0.174 55.112 55.300 -0.023 0.000 0.981 228 M CB 0.045 32.642 32.600 -0.004 0.000 1.551 228 M HN -0.065 nan 8.290 nan 0.000 0.476 229 N N 2.383 121.114 118.700 0.052 0.000 2.735 229 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 229 N C -0.252 175.328 175.510 0.116 0.000 1.083 229 N CA 0.502 53.594 53.050 0.070 0.000 0.703 229 N CB -0.563 37.955 38.487 0.052 0.000 1.005 229 N HN 0.594 nan 8.380 nan 0.000 0.550 230 Q N -0.685 119.213 119.800 0.164 0.000 2.286 230 Q HA 0.353 4.692 4.340 -0.000 0.000 0.257 230 Q C 1.570 177.674 176.000 0.175 0.000 0.941 230 Q CA 0.342 56.274 55.803 0.215 0.000 0.912 230 Q CB 0.498 29.436 28.738 0.332 0.000 1.192 230 Q HN 0.431 nan 8.270 nan 0.000 0.410 231 G N 4.314 113.209 108.800 0.159 0.000 2.446 231 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 231 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 231 G C 1.258 176.241 174.900 0.139 0.000 1.168 231 G CA 0.924 46.102 45.100 0.129 0.000 0.771 231 G HN 0.801 nan 8.290 nan 0.000 0.551 232 R N 0.598 121.204 120.500 0.178 0.000 2.080 232 R HA -0.009 4.331 4.340 -0.000 0.000 0.236 232 R C 2.869 179.334 176.300 0.275 0.000 1.137 232 R CA 1.711 57.932 56.100 0.202 0.000 0.943 232 R CB -0.510 29.920 30.300 0.216 0.000 0.846 232 R HN 0.277 nan 8.270 nan 0.000 0.431 233 A N 1.040 124.036 122.820 0.292 0.000 1.902 233 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 233 A C 2.237 179.859 177.584 0.062 0.000 1.181 233 A CA 1.211 53.303 52.037 0.092 0.000 0.623 233 A CB -0.553 18.398 19.000 -0.082 0.000 0.818 233 A HN 0.395 nan 8.150 nan 0.000 0.443 234 L N -0.151 121.125 121.223 0.087 0.000 2.191 234 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 234 L C 1.521 178.426 176.870 0.058 0.000 1.103 234 L CA 0.843 55.721 54.840 0.063 0.000 0.769 234 L CB -0.328 41.771 42.059 0.067 0.000 0.908 234 L HN 0.383 nan 8.230 nan 0.000 0.438 235 N N -1.022 117.722 118.700 0.074 0.000 2.398 235 N HA 0.021 4.761 4.740 -0.000 0.000 0.188 235 N C -0.058 175.478 175.510 0.043 0.000 1.122 235 N CA 0.320 53.403 53.050 0.054 0.000 0.866 235 N CB 0.321 38.840 38.487 0.055 0.000 0.970 235 N HN 0.169 nan 8.380 nan 0.000 0.462 236 T N 2.250 116.839 114.554 0.058 0.000 2.771 236 T HA 0.355 4.705 4.350 -0.000 0.000 0.281 236 T C -2.503 172.216 174.700 0.030 0.000 0.982 236 T CA -1.311 60.807 62.100 0.030 0.000 0.978 236 T CB 2.066 71.002 68.868 0.114 0.000 0.930 236 T HN -0.085 nan 8.240 nan 0.000 0.447 237 P HA 0.116 nan 4.420 nan 0.000 0.263 237 P C 0.410 177.805 177.300 0.158 0.000 1.195 237 P CA -0.231 62.914 63.100 0.077 0.000 0.762 237 P CB 0.075 31.822 31.700 0.079 0.000 0.799 238 T N 0.716 115.339 114.554 0.115 0.000 2.932 238 T HA 0.083 4.433 4.350 -0.000 0.000 0.312 238 T C 1.324 176.067 174.700 0.072 0.000 1.071 238 T CA -0.355 61.789 62.100 0.072 0.000 1.128 238 T CB 0.227 69.137 68.868 0.070 0.000 0.984 238 T HN 0.178 nan 8.240 nan 0.000 0.549 239 L N 1.081 122.214 121.223 -0.150 0.000 2.156 239 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 239 L C 2.440 179.238 176.870 -0.119 0.000 1.095 239 L CA 1.126 55.825 54.840 -0.234 0.000 0.770 239 L CB -0.536 41.230 42.059 -0.488 0.000 0.914 239 L HN 0.732 nan 8.230 nan 0.000 0.439 240 F N -0.052 119.902 119.950 0.007 0.000 2.202 240 F HA -0.225 4.302 4.527 -0.000 0.000 0.301 240 F C 2.318 178.121 175.800 0.005 0.000 1.082 240 F CA 0.677 58.663 58.000 -0.023 0.000 1.313 240 F CB -0.223 38.739 39.000 -0.064 0.000 1.024 240 F HN 0.076 nan 8.300 nan 0.000 0.495 241 A N -2.116 120.822 122.820 0.197 0.000 2.390 241 A HA 0.033 4.353 4.320 -0.000 0.000 0.232 241 A C 0.534 178.176 177.584 0.097 0.000 1.233 241 A CA -0.218 51.892 52.037 0.121 0.000 0.907 241 A CB -0.635 18.419 19.000 0.090 0.000 0.967 241 A HN 0.251 nan 8.150 nan 0.000 0.512 242 H N 1.253 120.345 119.070 0.036 0.000 3.004 242 H HA 0.003 4.559 4.556 -0.000 0.000 0.316 242 H C 0.170 175.504 175.328 0.010 0.000 1.014 242 H CA 0.310 56.372 56.048 0.024 0.000 1.454 242 H CB 0.679 30.441 29.762 0.001 0.000 1.472 242 H HN 0.252 nan 8.280 nan 0.000 0.571 243 D N 3.256 123.583 120.400 -0.121 0.000 2.149 243 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 243 D C 1.641 178.016 176.300 0.124 0.000 1.001 243 D CA 1.881 55.879 54.000 -0.003 0.000 0.849 243 D CB -0.052 40.701 40.800 -0.078 0.000 0.939 243 D HN 0.619 nan 8.370 nan 0.000 0.449 244 T N 1.068 115.815 114.554 0.321 0.000 2.777 244 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 244 T C 1.988 176.741 174.700 0.090 0.000 1.040 244 T CA 0.431 62.640 62.100 0.181 0.000 1.141 244 T CB 0.100 69.049 68.868 0.136 0.000 0.868 244 T HN 0.097 nan 8.240 nan 0.000 0.444 245 I N 1.243 121.872 120.570 0.099 0.000 2.286 245 I HA -0.037 4.133 4.170 -0.000 0.000 0.245 245 I C 2.297 178.451 176.117 0.062 0.000 1.104 245 I CA 1.310 62.628 61.300 0.030 0.000 1.397 245 I CB -0.946 37.054 38.000 -0.001 0.000 1.072 245 I HN 0.259 nan 8.210 nan 0.000 0.417 246 K N 1.053 121.499 120.400 0.076 0.000 2.057 246 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 246 K C 2.266 178.883 176.600 0.028 0.000 1.049 246 K CA 1.587 57.904 56.287 0.049 0.000 0.931 246 K CB -0.196 32.328 32.500 0.040 0.000 0.714 246 K HN 0.275 nan 8.250 nan 0.000 0.440 247 A N 1.672 124.510 122.820 0.030 0.000 1.865 247 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 247 A C 2.124 179.707 177.584 -0.002 0.000 1.191 247 A CA 1.539 53.581 52.037 0.009 0.000 0.623 247 A CB -0.682 18.328 19.000 0.017 0.000 0.826 247 A HN 0.203 nan 8.150 nan 0.000 0.444 248 I N -0.493 120.098 120.570 0.035 0.000 2.315 248 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 248 I C 2.926 179.106 176.117 0.104 0.000 1.117 248 I CA 0.898 62.249 61.300 0.085 0.000 1.404 248 I CB -0.379 37.713 38.000 0.153 0.000 1.071 248 I HN 0.380 nan 8.210 nan 0.000 0.419 249 A N 0.879 123.734 122.820 0.059 0.000 1.933 249 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 249 A C 2.539 180.106 177.584 -0.028 0.000 1.175 249 A CA 1.811 53.859 52.037 0.019 0.000 0.628 249 A CB -0.647 18.366 19.000 0.022 0.000 0.814 249 A HN 0.424 nan 8.150 nan 0.000 0.444 250 A N -0.142 122.655 122.820 -0.037 0.000 1.897 250 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 250 A C 2.094 179.610 177.584 -0.114 0.000 1.181 250 A CA 1.771 53.771 52.037 -0.062 0.000 0.620 250 A CB -0.442 18.529 19.000 -0.049 0.000 0.821 250 A HN 0.535 nan 8.150 nan 0.000 0.443 251 K N -2.041 118.253 120.400 -0.177 0.000 2.360 251 K HA -0.168 4.152 4.320 -0.000 0.000 0.201 251 K C 0.667 176.937 176.600 -0.550 0.000 1.046 251 K CA 1.535 57.608 56.287 -0.358 0.000 0.940 251 K CB -0.187 32.041 32.500 -0.453 0.000 0.748 251 K HN 0.586 nan 8.250 nan 0.000 0.465 252 Y N -0.214 120.008 120.300 -0.130 0.000 2.453 252 Y HA 0.242 4.792 4.550 -0.000 0.000 0.247 252 Y C -0.115 175.654 175.900 -0.218 0.000 1.124 252 Y CA -0.561 57.417 58.100 -0.203 0.000 1.243 252 Y CB 0.748 38.936 38.460 -0.453 0.000 1.213 252 Y HN 0.050 nan 8.280 nan 0.000 0.523 253 N N 1.044 119.704 118.700 -0.066 0.000 2.783 253 N HA -0.155 4.585 4.740 -0.000 0.000 0.247 253 N C -0.895 174.564 175.510 -0.086 0.000 1.089 253 N CA 0.674 53.687 53.050 -0.061 0.000 0.690 253 N CB -0.752 37.714 38.487 -0.035 0.000 0.991 253 N HN 0.226 nan 8.380 nan 0.000 0.552 254 K N -0.006 120.316 120.400 -0.130 0.000 2.346 254 K HA 0.528 4.848 4.320 -0.000 0.000 0.238 254 K C 0.805 177.368 176.600 -0.062 0.000 1.039 254 K CA -0.409 55.795 56.287 -0.138 0.000 0.861 254 K CB 0.969 33.255 32.500 -0.358 0.000 1.278 254 K HN 0.201 nan 8.250 nan 0.000 0.460 255 T N -2.142 112.402 114.554 -0.018 0.000 2.899 255 T HA 0.260 4.610 4.350 -0.000 0.000 0.284 255 T C -1.886 172.836 174.700 0.036 0.000 1.004 255 T CA -1.578 60.517 62.100 -0.008 0.000 1.043 255 T CB 1.185 70.037 68.868 -0.026 0.000 1.013 255 T HN 0.088 nan 8.240 nan 0.000 0.518 256 P HA -0.083 nan 4.420 nan 0.000 0.216 256 P C 1.689 179.115 177.300 0.211 0.000 1.150 256 P CA 1.629 64.813 63.100 0.141 0.000 0.843 256 P CB -0.280 31.552 31.700 0.220 0.000 0.787 257 A N -0.052 122.867 122.820 0.165 0.000 1.908 257 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 257 A C 2.142 179.910 177.584 0.307 0.000 1.181 257 A CA 1.852 54.021 52.037 0.219 0.000 0.627 257 A CB -1.259 17.665 19.000 -0.127 0.000 0.818 257 A HN 0.204 nan 8.150 nan 0.000 0.445 258 E N -0.489 119.839 120.200 0.214 0.000 2.077 258 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 258 E C 1.980 178.763 176.600 0.306 0.000 0.989 258 E CA 1.298 57.857 56.400 0.264 0.000 0.800 258 E CB -0.258 29.609 29.700 0.278 0.000 0.746 258 E HN 0.429 nan 8.360 nan 0.000 0.452 259 V N 1.415 121.506 119.914 0.295 0.000 2.358 259 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 259 V C 2.297 178.527 176.094 0.227 0.000 1.047 259 V CA 1.364 63.864 62.300 0.334 0.000 1.035 259 V CB -0.425 31.525 31.823 0.212 0.000 0.658 259 V HN 0.258 nan 8.190 nan 0.000 0.452 260 L N -0.746 120.599 121.223 0.203 0.000 2.042 260 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 260 L C 2.379 179.353 176.870 0.174 0.000 1.076 260 L CA 1.546 56.500 54.840 0.190 0.000 0.749 260 L CB -0.486 41.758 42.059 0.309 0.000 0.893 260 L HN 0.307 nan 8.230 nan 0.000 0.432 261 L N -1.018 120.198 121.223 -0.011 0.000 2.095 261 L HA -0.140 4.200 4.340 -0.000 0.000 0.204 261 L C 2.780 179.421 176.870 -0.381 0.000 1.080 261 L CA 0.584 55.179 54.840 -0.408 0.000 0.759 261 L CB -0.416 40.983 42.059 -1.099 0.000 0.914 261 L HN 0.178 nan 8.230 nan 0.000 0.439 262 R N 0.130 120.496 120.500 -0.222 0.000 2.091 262 R HA -0.257 4.082 4.340 -0.000 0.000 0.238 262 R C 2.015 178.376 176.300 0.103 0.000 1.136 262 R CA 1.677 57.794 56.100 0.029 0.000 0.959 262 R CB -1.070 29.189 30.300 -0.068 0.000 0.856 262 R HN 0.438 nan 8.270 nan 0.000 0.437 263 W N 0.469 121.753 121.300 -0.027 0.000 2.325 263 W HA -0.223 4.437 4.660 -0.000 0.000 0.299 263 W C 1.809 178.439 176.519 0.184 0.000 1.215 263 W CA 2.630 60.023 57.345 0.080 0.000 1.244 263 W CB -0.583 28.907 29.460 0.049 0.000 1.140 263 W HN 0.201 nan 8.180 nan 0.000 0.523 264 A N 0.306 123.162 122.820 0.060 0.000 1.861 264 A HA 0.140 4.460 4.320 -0.000 0.000 0.212 264 A C 2.126 179.664 177.584 -0.077 0.000 1.199 264 A CA 2.060 54.016 52.037 -0.135 0.000 0.613 264 A CB -1.533 17.477 19.000 0.016 0.000 0.846 264 A HN 0.382 nan 8.150 nan 0.000 0.446 265 A N -0.617 122.229 122.820 0.043 0.000 1.883 265 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 265 A C 2.135 179.739 177.584 0.033 0.000 1.186 265 A CA 1.912 54.008 52.037 0.097 0.000 0.624 265 A CB -0.710 18.494 19.000 0.339 0.000 0.822 265 A HN 0.626 nan 8.150 nan 0.000 0.444 266 Q N -0.877 118.954 119.800 0.052 0.000 2.508 266 Q HA -0.063 4.277 4.340 -0.000 0.000 0.214 266 Q C 1.285 177.276 176.000 -0.015 0.000 0.979 266 Q CA 0.785 56.617 55.803 0.048 0.000 0.911 266 Q CB -0.017 28.807 28.738 0.144 0.000 0.969 266 Q HN 0.625 nan 8.270 nan 0.000 0.504 267 R N -1.681 118.759 120.500 -0.099 0.000 2.546 267 R HA 0.163 4.503 4.340 -0.000 0.000 0.320 267 R C 0.530 176.722 176.300 -0.179 0.000 1.021 267 R CA 0.464 56.441 56.100 -0.205 0.000 1.088 267 R CB 0.894 30.991 30.300 -0.338 0.000 1.278 267 R HN 0.320 nan 8.270 nan 0.000 0.557 268 G N 1.451 110.177 108.800 -0.124 0.000 2.143 268 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.249 268 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.249 268 G C 0.133 174.958 174.900 -0.125 0.000 0.981 268 G CA -0.157 44.876 45.100 -0.113 0.000 0.665 268 G HN 0.260 nan 8.290 nan 0.000 0.528 269 I N 1.485 121.970 120.570 -0.142 0.000 2.331 269 I HA 0.558 4.728 4.170 -0.000 0.000 0.292 269 I C 1.041 177.111 176.117 -0.077 0.000 0.998 269 I CA -0.435 60.770 61.300 -0.157 0.000 1.267 269 I CB 1.535 39.376 38.000 -0.266 0.000 1.386 269 I HN 0.280 nan 8.210 nan 0.000 0.476 270 A N 6.691 129.472 122.820 -0.064 0.000 2.445 270 A HA 0.545 4.865 4.320 -0.000 0.000 0.242 270 A C -0.140 177.454 177.584 0.016 0.000 1.075 270 A CA -0.291 51.733 52.037 -0.021 0.000 0.777 270 A CB 0.506 19.480 19.000 -0.043 0.000 1.013 270 A HN 0.648 nan 8.150 nan 0.000 0.493 271 V N -0.055 119.899 119.914 0.066 0.000 2.823 271 V HA 0.769 4.889 4.120 -0.000 0.000 0.312 271 V C -0.280 175.882 176.094 0.113 0.000 1.072 271 V CA -0.564 61.785 62.300 0.082 0.000 0.937 271 V CB 1.681 33.545 31.823 0.069 0.000 1.013 271 V HN 1.018 nan 8.190 nan 0.000 0.430 272 I N -0.084 120.551 120.570 0.109 0.000 2.953 272 I HA 0.495 4.665 4.170 -0.000 0.000 0.325 272 I C -2.465 173.706 176.117 0.090 0.000 1.421 272 I CA -1.613 59.764 61.300 0.129 0.000 0.845 272 I CB 1.098 39.185 38.000 0.145 0.000 2.186 272 I HN 0.454 nan 8.210 nan 0.000 0.604 273 P HA -0.055 nan 4.420 nan 0.000 0.265 273 P C -0.321 176.966 177.300 -0.021 0.000 1.187 273 P CA -0.018 63.107 63.100 0.042 0.000 0.766 273 P CB 0.890 32.675 31.700 0.141 0.000 0.820 274 R N 2.377 122.863 120.500 -0.024 0.000 2.220 274 R HA 0.283 4.623 4.340 -0.000 0.000 0.340 274 R C -0.602 175.610 176.300 -0.145 0.000 1.076 274 R CA -0.012 55.968 56.100 -0.200 0.000 0.920 274 R CB -0.350 29.884 30.300 -0.111 0.000 1.062 274 R HN 0.294 nan 8.270 nan 0.000 0.469 275 S N 3.945 119.457 115.700 -0.314 0.000 2.422 275 S HA 0.103 4.573 4.470 -0.000 0.000 0.298 275 S C -0.179 174.390 174.600 -0.052 0.000 1.118 275 S CA -0.757 57.395 58.200 -0.080 0.000 1.083 275 S CB 1.134 64.354 63.200 0.032 0.000 0.971 275 S HN 0.780 nan 8.310 nan 0.000 0.478 276 D N 2.279 122.675 120.400 -0.006 0.000 2.407 276 D HA 0.147 4.787 4.640 -0.000 0.000 0.208 276 D C 0.101 176.422 176.300 0.034 0.000 1.083 276 D CA 0.086 54.090 54.000 0.008 0.000 0.844 276 D CB 0.167 40.949 40.800 -0.030 0.000 0.967 276 D HN 0.351 nan 8.370 nan 0.000 0.506 277 L N 0.285 121.533 121.223 0.042 0.000 2.401 277 L HA 0.334 4.674 4.340 -0.000 0.000 0.266 277 L C -1.883 175.028 176.870 0.069 0.000 0.991 277 L CA -2.316 52.548 54.840 0.041 0.000 0.818 277 L CB 2.922 44.987 42.059 0.011 0.000 1.321 277 L HN -0.399 nan 8.230 nan 0.000 0.413 278 P HA -0.209 nan 4.420 nan 0.000 0.216 278 P C 0.738 178.091 177.300 0.089 0.000 1.154 278 P CA 1.351 64.502 63.100 0.084 0.000 0.865 278 P CB 0.324 32.062 31.700 0.064 0.000 0.789 279 E N -0.706 119.532 120.200 0.063 0.000 2.153 279 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 279 E C 2.036 178.684 176.600 0.080 0.000 0.988 279 E CA 1.089 57.524 56.400 0.058 0.000 0.811 279 E CB -0.561 29.155 29.700 0.027 0.000 0.746 279 E HN 0.269 nan 8.360 nan 0.000 0.466 280 R N -0.169 120.379 120.500 0.079 0.000 2.119 280 R HA 0.044 4.384 4.340 -0.000 0.000 0.222 280 R C 2.178 178.592 176.300 0.189 0.000 1.088 280 R CA 0.387 56.550 56.100 0.105 0.000 0.984 280 R CB -0.290 30.046 30.300 0.060 0.000 0.884 280 R HN 0.108 nan 8.270 nan 0.000 0.447 281 L N 0.787 122.125 121.223 0.191 0.000 2.013 281 L HA -0.187 4.152 4.340 -0.000 0.000 0.212 281 L C 1.978 179.077 176.870 0.380 0.000 1.073 281 L CA 1.738 56.744 54.840 0.277 0.000 0.753 281 L CB -0.344 41.851 42.059 0.226 0.000 0.890 281 L HN -0.081 nan 8.230 nan 0.000 0.432 282 V N -0.688 119.377 119.914 0.252 0.000 2.323 282 V HA -0.278 3.842 4.120 -0.000 0.000 0.244 282 V C 2.517 178.728 176.094 0.195 0.000 1.041 282 V CA 1.908 64.330 62.300 0.203 0.000 1.025 282 V CB -0.637 31.262 31.823 0.127 0.000 0.656 282 V HN 0.537 nan 8.190 nan 0.000 0.451 283 Q N 0.083 119.997 119.800 0.190 0.000 2.124 283 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 283 Q C 1.902 178.097 176.000 0.326 0.000 0.977 283 Q CA 1.462 57.390 55.803 0.208 0.000 0.850 283 Q CB -0.297 28.536 28.738 0.159 0.000 0.901 283 Q HN 0.569 nan 8.270 nan 0.000 0.429 284 N N 0.808 119.730 118.700 0.371 0.000 2.609 284 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 284 N C 0.735 176.587 175.510 0.571 0.000 1.157 284 N CA 0.831 54.182 53.050 0.502 0.000 0.918 284 N CB 0.100 38.867 38.487 0.467 0.000 0.978 284 N HN 0.355 nan 8.380 nan 0.000 0.448 285 R N -2.257 118.435 120.500 0.321 0.000 2.572 285 R HA 0.381 4.721 4.340 -0.000 0.000 0.370 285 R C -0.005 176.184 176.300 -0.184 0.000 1.005 285 R CA -0.199 55.895 56.100 -0.010 0.000 1.146 285 R CB 0.016 30.116 30.300 -0.333 0.000 1.390 285 R HN -0.173 nan 8.270 nan 0.000 0.553 286 S N 0.790 116.467 115.700 -0.038 0.000 2.809 286 S HA 0.151 4.621 4.470 -0.000 0.000 0.248 286 S C -0.139 174.472 174.600 0.018 0.000 1.071 286 S CA -0.820 57.337 58.200 -0.073 0.000 1.059 286 S CB -0.138 63.075 63.200 0.022 0.000 0.923 286 S HN 0.479 nan 8.310 nan 0.000 0.516 287 F N -0.185 119.834 119.950 0.116 0.000 2.765 287 F HA 0.459 4.986 4.527 -0.000 0.000 0.302 287 F C 0.326 176.212 175.800 0.144 0.000 1.111 287 F CA -0.667 57.445 58.000 0.187 0.000 1.359 287 F CB -0.380 38.751 39.000 0.219 0.000 1.097 287 F HN 0.011 nan 8.300 nan 0.000 0.577 288 N N 1.808 120.392 118.700 -0.194 0.000 3.298 288 N HA 0.072 4.812 4.740 -0.000 0.000 0.292 288 N C 0.586 176.076 175.510 -0.033 0.000 1.271 288 N CA 0.708 53.683 53.050 -0.125 0.000 1.184 288 N CB 0.187 38.525 38.487 -0.249 0.000 1.452 288 N HN 0.497 nan 8.380 nan 0.000 0.534 289 T N -2.817 111.810 114.554 0.122 0.000 3.111 289 T HA 0.272 4.622 4.350 -0.000 0.000 0.284 289 T C -0.026 174.840 174.700 0.277 0.000 0.983 289 T CA -0.412 61.790 62.100 0.171 0.000 0.900 289 T CB -0.410 68.575 68.868 0.195 0.000 1.132 289 T HN 0.171 nan 8.240 nan 0.000 0.531 290 F N -1.011 118.916 119.950 -0.038 0.000 2.693 290 F HA 0.810 5.337 4.527 -0.000 0.000 0.309 290 F C -2.188 173.504 175.800 -0.180 0.000 1.129 290 F CA -1.558 56.370 58.000 -0.120 0.000 0.948 290 F CB 0.808 39.674 39.000 -0.223 0.000 1.315 290 F HN -0.220 nan 8.300 nan 0.000 0.447 291 D N 2.669 122.906 120.400 -0.273 0.000 2.375 291 D HA 0.460 5.100 4.640 -0.000 0.000 0.247 291 D C -0.571 175.543 176.300 -0.309 0.000 1.061 291 D CA -0.210 53.600 54.000 -0.317 0.000 0.834 291 D CB 2.859 43.604 40.800 -0.092 0.000 1.247 291 D HN 0.562 nan 8.370 nan 0.000 0.489 292 L N 1.619 122.622 121.223 -0.366 0.000 2.380 292 L HA 0.192 4.532 4.340 -0.000 0.000 0.273 292 L C 1.408 178.213 176.870 -0.108 0.000 1.138 292 L CA -0.135 54.504 54.840 -0.334 0.000 0.832 292 L CB 0.706 42.284 42.059 -0.802 0.000 1.124 292 L HN 0.425 nan 8.230 nan 0.000 0.454 293 T N -1.262 113.320 114.554 0.046 0.000 2.881 293 T HA 0.170 4.520 4.350 -0.000 0.000 0.278 293 T C 0.962 175.791 174.700 0.214 0.000 0.982 293 T CA -0.780 61.409 62.100 0.148 0.000 0.989 293 T CB 1.385 70.352 68.868 0.164 0.000 1.058 293 T HN 0.673 nan 8.240 nan 0.000 0.529 294 K N 0.273 120.820 120.400 0.246 0.000 2.113 294 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 294 K C 1.803 178.543 176.600 0.233 0.000 1.047 294 K CA 1.926 58.377 56.287 0.274 0.000 0.928 294 K CB -0.204 32.396 32.500 0.166 0.000 0.716 294 K HN 0.648 nan 8.250 nan 0.000 0.446 295 E N 1.162 121.459 120.200 0.161 0.000 2.077 295 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 295 E C 1.734 178.410 176.600 0.127 0.000 0.989 295 E CA 1.499 57.975 56.400 0.127 0.000 0.800 295 E CB -0.254 29.503 29.700 0.095 0.000 0.746 295 E HN 0.391 nan 8.360 nan 0.000 0.452 296 D N -0.208 120.256 120.400 0.107 0.000 2.092 296 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 296 D C 1.785 178.119 176.300 0.057 0.000 0.994 296 D CA 0.926 54.955 54.000 0.049 0.000 0.828 296 D CB -0.386 40.412 40.800 -0.004 0.000 0.963 296 D HN 0.160 nan 8.370 nan 0.000 0.450 297 F N 1.621 121.671 119.950 0.166 0.000 2.161 297 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 297 F C 2.445 178.336 175.800 0.151 0.000 1.089 297 F CA 0.919 59.041 58.000 0.202 0.000 1.282 297 F CB -0.433 38.667 39.000 0.167 0.000 1.010 297 F HN -0.001 nan 8.300 nan 0.000 0.485 298 E N -0.349 120.026 120.200 0.291 0.000 2.106 298 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 298 E C 2.093 178.772 176.600 0.131 0.000 0.984 298 E CA 1.094 57.605 56.400 0.184 0.000 0.806 298 E CB -0.127 29.656 29.700 0.138 0.000 0.750 298 E HN 0.318 nan 8.360 nan 0.000 0.458 299 E N 0.546 120.809 120.200 0.106 0.000 2.152 299 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 299 E C 2.096 178.707 176.600 0.018 0.000 0.983 299 E CA 0.604 57.040 56.400 0.060 0.000 0.818 299 E CB -0.004 29.726 29.700 0.049 0.000 0.758 299 E HN 0.360 nan 8.360 nan 0.000 0.467 300 I N 0.809 121.384 120.570 0.009 0.000 2.439 300 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 300 I C 2.329 178.403 176.117 -0.072 0.000 1.139 300 I CA 0.713 61.932 61.300 -0.134 0.000 1.438 300 I CB -0.294 37.547 38.000 -0.265 0.000 1.085 300 I HN -0.037 nan 8.210 nan 0.000 0.427 301 A N 1.109 123.992 122.820 0.105 0.000 2.024 301 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 301 A C 2.217 179.838 177.584 0.062 0.000 1.164 301 A CA 1.515 53.633 52.037 0.135 0.000 0.643 301 A CB -0.450 18.652 19.000 0.171 0.000 0.806 301 A HN 0.365 nan 8.150 nan 0.000 0.451 302 K N -0.161 120.262 120.400 0.038 0.000 2.283 302 K HA 0.051 4.371 4.320 -0.000 0.000 0.202 302 K C 1.396 178.012 176.600 0.027 0.000 1.048 302 K CA 0.771 57.080 56.287 0.037 0.000 0.948 302 K CB -0.250 32.278 32.500 0.045 0.000 0.742 302 K HN 0.480 nan 8.250 nan 0.000 0.458 303 L N 0.966 122.170 121.223 -0.032 0.000 2.376 303 L HA -0.043 4.297 4.340 -0.000 0.000 0.219 303 L C 0.651 177.568 176.870 0.078 0.000 1.133 303 L CA 0.424 55.251 54.840 -0.022 0.000 0.816 303 L CB -0.743 41.156 42.059 -0.268 0.000 0.933 303 L HN 0.172 nan 8.230 nan 0.000 0.449 304 D N 1.427 121.852 120.400 0.042 0.000 2.487 304 D HA 0.021 4.661 4.640 -0.000 0.000 0.243 304 D C 0.848 177.186 176.300 0.063 0.000 1.154 304 D CA 0.479 54.518 54.000 0.064 0.000 0.876 304 D CB 0.619 41.452 40.800 0.056 0.000 1.161 304 D HN 0.329 nan 8.370 nan 0.000 0.478 305 I N 0.109 120.716 120.570 0.063 0.000 4.453 305 I HA 0.366 4.536 4.170 -0.000 0.000 0.342 305 I C 0.974 177.072 176.117 -0.033 0.000 1.341 305 I CA -0.428 60.878 61.300 0.009 0.000 1.217 305 I CB 0.155 38.149 38.000 -0.011 0.000 1.545 305 I HN 0.475 nan 8.210 nan 0.000 0.557 306 G N 3.190 111.973 108.800 -0.029 0.000 2.323 306 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.292 306 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.292 306 G C -0.388 174.428 174.900 -0.140 0.000 1.040 306 G CA 0.508 45.557 45.100 -0.084 0.000 0.942 306 G HN 0.472 nan 8.290 nan 0.000 0.506 307 L N 0.516 121.655 121.223 -0.141 0.000 2.261 307 L HA 0.700 5.039 4.340 -0.000 0.000 0.289 307 L C 0.501 177.099 176.870 -0.454 0.000 1.059 307 L CA -1.044 53.613 54.840 -0.305 0.000 0.816 307 L CB 0.864 42.722 42.059 -0.336 0.000 1.191 307 L HN 0.311 nan 8.230 nan 0.000 0.431 308 R N 4.005 124.205 120.500 -0.500 0.000 2.338 308 R HA 0.310 4.650 4.340 -0.000 0.000 0.317 308 R C -0.341 175.614 176.300 -0.575 0.000 0.968 308 R CA -0.415 55.408 56.100 -0.461 0.000 0.849 308 R CB 0.710 30.802 30.300 -0.346 0.000 1.128 308 R HN 0.669 nan 8.270 nan 0.000 0.448 309 F N 1.253 121.102 119.950 -0.167 0.000 2.530 309 F HA 0.161 4.688 4.527 -0.000 0.000 0.292 309 F C 1.167 176.721 175.800 -0.410 0.000 1.109 309 F CA 0.239 57.946 58.000 -0.489 0.000 1.450 309 F CB 0.212 38.507 39.000 -1.175 0.000 1.114 309 F HN 0.474 nan 8.300 nan 0.000 0.560 310 N N 1.014 119.751 118.700 0.062 0.000 2.817 310 N HA 0.035 4.775 4.740 -0.000 0.000 0.234 310 N C -1.549 174.193 175.510 0.388 0.000 1.066 310 N CA -0.028 53.289 53.050 0.445 0.000 0.926 310 N CB 0.041 39.009 38.487 0.801 0.000 1.176 310 N HN -0.070 nan 8.380 nan 0.000 0.506 311 D N 3.132 123.698 120.400 0.278 0.000 2.471 311 D HA 0.294 4.934 4.640 -0.000 0.000 0.245 311 D C -1.986 174.206 176.300 -0.181 0.000 1.116 311 D CA -2.243 51.873 54.000 0.194 0.000 0.853 311 D CB 2.167 43.065 40.800 0.164 0.000 1.123 311 D HN 0.241 nan 8.370 nan 0.000 0.540 312 P HA -0.059 nan 4.420 nan 0.000 0.226 312 P C 1.279 178.133 177.300 -0.742 0.000 1.146 312 P CA 0.424 62.579 63.100 -1.576 0.000 0.773 312 P CB 0.036 30.864 31.700 -1.454 0.000 0.772 313 W N 1.087 122.140 121.300 -0.412 0.000 2.392 313 W HA -0.138 4.522 4.660 -0.000 0.000 0.279 313 W C 0.553 176.972 176.519 -0.167 0.000 1.225 313 W CA 1.314 58.513 57.345 -0.244 0.000 1.233 313 W CB -0.228 29.154 29.460 -0.130 0.000 1.122 313 W HN 0.032 nan 8.180 nan 0.000 0.561 314 D N -0.500 119.877 120.400 -0.037 0.000 2.224 314 D HA -0.158 4.482 4.640 -0.000 0.000 0.205 314 D C 1.852 178.191 176.300 0.067 0.000 0.965 314 D CA 1.255 55.296 54.000 0.068 0.000 0.852 314 D CB -0.937 40.011 40.800 0.247 0.000 0.947 314 D HN 0.199 nan 8.370 nan 0.000 0.494 315 W N 1.010 122.161 121.300 -0.249 0.000 2.413 315 W HA 0.011 4.671 4.660 -0.000 0.000 0.315 315 W C 1.126 177.206 176.519 -0.731 0.000 1.186 315 W CA 0.540 57.601 57.345 -0.474 0.000 1.326 315 W CB -0.904 28.122 29.460 -0.723 0.000 1.153 315 W HN -0.010 nan 8.180 nan 0.000 0.489 316 D N -2.106 117.940 120.400 -0.591 0.000 2.996 316 D HA 0.065 4.705 4.640 -0.000 0.000 0.343 316 D C -0.664 175.222 176.300 -0.689 0.000 1.574 316 D CA -0.130 53.431 54.000 -0.731 0.000 0.773 316 D CB -1.118 38.956 40.800 -1.211 0.000 1.241 316 D HN 0.053 nan 8.370 nan 0.000 0.469 317 N N 0.288 118.407 118.700 -0.968 0.000 2.721 317 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 317 N C -0.566 174.384 175.510 -0.932 0.000 1.072 317 N CA 0.484 52.531 53.050 -1.673 0.000 0.710 317 N CB -0.922 36.702 38.487 -1.439 0.000 0.993 317 N HN 0.440 nan 8.380 nan 0.000 0.547 318 I N 1.340 121.582 120.570 -0.547 0.000 2.396 318 I HA 0.117 4.287 4.170 -0.000 0.000 0.289 318 I C -1.148 174.932 176.117 -0.062 0.000 1.056 318 I CA -1.705 59.393 61.300 -0.336 0.000 1.365 318 I CB 0.641 38.401 38.000 -0.400 0.000 1.407 318 I HN -0.053 nan 8.210 nan 0.000 0.509 319 P HA -0.007 nan 4.420 nan 0.000 0.271 319 P C 1.144 178.358 177.300 -0.143 0.000 1.535 319 P CA 0.146 63.288 63.100 0.070 0.000 0.820 319 P CB 0.031 31.758 31.700 0.045 0.000 1.606 320 I N -0.692 119.700 120.570 -0.296 0.000 2.163 320 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 320 I C 1.479 177.229 176.117 -0.613 0.000 1.085 320 I CA 1.534 62.488 61.300 -0.577 0.000 1.347 320 I CB -1.497 35.946 38.000 -0.928 0.000 1.044 320 I HN -0.020 nan 8.210 nan 0.000 0.408 321 F N 0.508 120.413 119.950 -0.076 0.000 2.730 321 F HA 0.261 4.788 4.527 -0.000 0.000 0.295 321 F C 0.603 176.320 175.800 -0.139 0.000 1.143 321 F CA -0.621 57.325 58.000 -0.090 0.000 1.367 321 F CB -0.597 38.361 39.000 -0.070 0.000 0.970 321 F HN -0.173 nan 8.300 nan 0.000 0.514 322 V N 0.000 119.883 119.914 -0.051 0.000 2.409 322 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 322 V CA 0.000 62.219 62.300 -0.134 0.000 1.235 322 V CB 0.000 31.657 31.823 -0.277 0.000 1.184 322 V HN 0.000 nan 8.190 nan 0.000 0.556