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 2j3h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTATNKQVIL KDYVSGFPTE SDFDFTTTTV ELRVPEGTNS VLVKNLYLSC DATA SEQUENCE DPYMRIRMGK XXXXXXXXXQ AYTPGQPIQG YGVSRIIESG HPDYKKGDLL DATA SEQUENCE WGIVAWEEYS VITPMTHAHF KIQHTDVPLS YYTGLLGMPG MTAYAGFYEV DATA SEQUENCE CSPKEGETVY VSAASGAVGQ LVGQLAKMMG CYVVGSAGSK EKVDLLKTKF DATA SEQUENCE GFDDAFNYKE ESDLTAALKR CFPNGIDIYF ENVGGKMLDA VLVNMNMHGR DATA SEQUENCE IAVCGMISQY NLENQEGVHN LSNIIYKRNR IQGFVVSDFY DKYSKFLEFV DATA SEQUENCE LPHIREGKIT YVEDVADGLE KAPEALVGLF HGKNVGKQVV VVARE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 T N 1.875 116.387 114.554 -0.069 0.000 3.223 2 T HA 0.531 4.880 4.350 -0.001 0.000 0.334 2 T C -0.540 174.128 174.700 -0.054 0.000 0.940 2 T CA -0.482 61.578 62.100 -0.067 0.000 1.272 2 T CB 0.887 69.731 68.868 -0.039 0.000 0.982 2 T HN 0.695 nan 8.240 nan 0.000 0.512 3 A N 2.378 125.143 122.820 -0.091 0.000 2.332 3 A HA 0.748 5.068 4.320 -0.001 0.000 0.258 3 A C 0.873 178.485 177.584 0.046 0.000 1.087 3 A CA -0.578 51.444 52.037 -0.025 0.000 0.802 3 A CB 0.143 19.109 19.000 -0.056 0.000 1.042 3 A HN 0.690 nan 8.150 nan 0.000 0.489 4 T N -0.452 114.158 114.554 0.093 0.000 2.882 4 T HA 0.481 4.831 4.350 -0.001 0.000 0.287 4 T C -0.342 174.465 174.700 0.180 0.000 0.992 4 T CA -0.635 61.526 62.100 0.101 0.000 1.076 4 T CB 0.713 69.618 68.868 0.062 0.000 0.961 4 T HN 0.635 nan 8.240 nan 0.000 0.490 5 N N 1.726 120.523 118.700 0.161 0.000 2.524 5 N HA 0.264 5.004 4.740 -0.001 0.000 0.261 5 N C -0.629 174.929 175.510 0.080 0.000 0.998 5 N CA -0.873 52.272 53.050 0.159 0.000 0.915 5 N CB 0.930 39.567 38.487 0.251 0.000 1.187 5 N HN 0.798 nan 8.380 nan 0.000 0.507 6 K N 2.004 122.427 120.400 0.038 0.000 2.205 6 K HA 0.347 4.667 4.320 -0.001 0.000 0.279 6 K C -0.759 175.896 176.600 0.091 0.000 1.027 6 K CA -0.569 55.761 56.287 0.071 0.000 0.932 6 K CB 1.207 33.739 32.500 0.052 0.000 1.032 6 K HN 0.478 nan 8.250 nan 0.000 0.466 7 Q N 1.831 121.714 119.800 0.139 0.000 2.337 7 Q HA 0.326 4.666 4.340 -0.001 0.000 0.266 7 Q C -0.987 175.098 176.000 0.142 0.000 1.023 7 Q CA -1.219 54.660 55.803 0.125 0.000 0.829 7 Q CB 2.580 31.369 28.738 0.085 0.000 1.306 7 Q HN 0.393 nan 8.270 nan 0.000 0.449 8 V N 3.934 123.915 119.914 0.112 0.000 2.408 8 V HA 0.263 4.383 4.120 -0.001 0.000 0.267 8 V C 0.018 176.083 176.094 -0.049 0.000 1.047 8 V CA -0.105 62.154 62.300 -0.069 0.000 0.937 8 V CB 0.440 32.302 31.823 0.066 0.000 0.999 8 V HN 0.672 nan 8.190 nan 0.000 0.472 9 I N 4.741 125.267 120.570 -0.073 0.000 2.498 9 I HA 0.362 4.532 4.170 -0.001 0.000 0.301 9 I C -0.277 175.850 176.117 0.017 0.000 0.984 9 I CA -0.786 60.493 61.300 -0.035 0.000 1.204 9 I CB 1.943 39.930 38.000 -0.022 0.000 1.362 9 I HN 0.470 nan 8.210 nan 0.000 0.471 10 L N 7.110 128.317 121.223 -0.026 0.000 2.278 10 L HA 0.235 4.575 4.340 -0.001 0.000 0.287 10 L C 1.073 177.888 176.870 -0.091 0.000 1.072 10 L CA 0.211 55.032 54.840 -0.033 0.000 0.819 10 L CB 0.390 42.411 42.059 -0.063 0.000 1.176 10 L HN 0.483 nan 8.230 nan 0.000 0.435 11 K N 1.969 122.304 120.400 -0.107 0.000 2.025 11 K HA 0.017 4.337 4.320 -0.001 0.000 0.207 11 K C 0.067 176.584 176.600 -0.139 0.000 1.049 11 K CA 1.013 57.239 56.287 -0.101 0.000 0.933 11 K CB -0.001 32.449 32.500 -0.084 0.000 0.714 11 K HN 0.774 nan 8.250 nan 0.000 0.438 12 D N -3.017 117.280 120.400 -0.171 0.000 2.683 12 D HA 0.116 4.755 4.640 -0.001 0.000 0.246 12 D C -1.269 174.946 176.300 -0.143 0.000 1.238 12 D CA -0.557 53.317 54.000 -0.211 0.000 0.759 12 D CB 0.412 41.147 40.800 -0.108 0.000 1.349 12 D HN -0.079 nan 8.370 nan 0.000 0.426 13 Y N 0.091 120.360 120.300 -0.052 0.000 2.969 13 Y HA 0.086 4.636 4.550 -0.000 0.000 0.339 13 Y C 0.974 176.825 175.900 -0.081 0.000 1.272 13 Y CA -0.027 58.035 58.100 -0.063 0.000 1.577 13 Y CB 0.279 38.708 38.460 -0.051 0.000 1.234 13 Y HN -0.016 nan 8.280 nan 0.000 0.590 14 V N 1.582 121.548 119.914 0.087 0.000 3.096 14 V HA 0.642 4.762 4.120 -0.001 0.000 0.319 14 V C -0.279 175.796 176.094 -0.031 0.000 1.082 14 V CA -0.998 61.297 62.300 -0.007 0.000 1.022 14 V CB 1.845 33.629 31.823 -0.065 0.000 1.103 14 V HN 0.736 nan 8.190 nan 0.000 0.455 15 S N -0.238 115.437 115.700 -0.042 0.000 2.619 15 S HA 0.840 5.310 4.470 -0.001 0.000 0.280 15 S C -0.039 174.530 174.600 -0.052 0.000 1.150 15 S CA -0.020 58.146 58.200 -0.057 0.000 0.978 15 S CB 1.150 64.329 63.200 -0.034 0.000 1.041 15 S HN 2.365 nan 8.310 nan 0.000 0.485 16 G N 1.901 110.641 108.800 -0.101 0.000 2.593 16 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.237 16 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.237 16 G C -0.690 174.104 174.900 -0.177 0.000 1.312 16 G CA -0.567 44.468 45.100 -0.109 0.000 0.896 16 G HN 0.889 nan 8.290 nan 0.000 0.574 17 F N 3.372 123.327 119.950 0.009 0.000 2.495 17 F HA 0.439 4.966 4.527 -0.001 0.000 0.365 17 F C -0.601 175.225 175.800 0.044 0.000 1.090 17 F CA -0.398 57.610 58.000 0.013 0.000 1.235 17 F CB 0.958 40.026 39.000 0.114 0.000 1.119 17 F HN 0.342 nan 8.300 nan 0.000 0.562 18 P HA 0.183 nan 4.420 nan 0.000 0.282 18 P C -0.599 176.876 177.300 0.292 0.000 1.249 18 P CA -0.358 62.840 63.100 0.164 0.000 0.806 18 P CB 1.842 33.602 31.700 0.099 0.000 0.984 19 T N 0.164 114.822 114.554 0.173 0.000 2.930 19 T HA 0.212 4.561 4.350 -0.001 0.000 0.290 19 T C 1.045 175.854 174.700 0.182 0.000 1.052 19 T CA -0.353 61.875 62.100 0.213 0.000 1.017 19 T CB 0.860 69.822 68.868 0.156 0.000 1.137 19 T HN 0.184 nan 8.240 nan 0.000 0.511 20 E N 0.687 121.038 120.200 0.252 0.000 2.284 20 E HA -0.106 4.243 4.350 -0.001 0.000 0.200 20 E C 1.930 178.683 176.600 0.255 0.000 1.008 20 E CA 1.692 58.284 56.400 0.319 0.000 0.829 20 E CB -0.141 29.698 29.700 0.231 0.000 0.744 20 E HN 0.598 nan 8.360 nan 0.000 0.491 21 S N -0.261 115.508 115.700 0.113 0.000 2.593 21 S HA -0.006 4.463 4.470 -0.001 0.000 0.217 21 S C 0.857 175.422 174.600 -0.058 0.000 0.966 21 S CA 0.147 58.376 58.200 0.048 0.000 0.914 21 S CB 0.185 63.409 63.200 0.041 0.000 0.776 21 S HN 0.053 nan 8.310 nan 0.000 0.523 22 D N 0.684 120.945 120.400 -0.232 0.000 2.340 22 D HA 0.250 4.890 4.640 -0.001 0.000 0.220 22 D C -0.696 175.277 176.300 -0.545 0.000 1.039 22 D CA 0.298 54.054 54.000 -0.407 0.000 0.866 22 D CB 0.079 40.570 40.800 -0.515 0.000 0.913 22 D HN 0.425 nan 8.370 nan 0.000 0.523 23 F N 0.277 120.194 119.950 -0.056 0.000 2.563 23 F HA 0.408 4.935 4.527 -0.001 0.000 0.316 23 F C 0.284 175.987 175.800 -0.162 0.000 1.076 23 F CA -1.118 56.802 58.000 -0.133 0.000 0.921 23 F CB 2.124 41.014 39.000 -0.184 0.000 1.209 23 F HN -0.379 nan 8.300 nan 0.000 0.462 24 D N 0.768 121.162 120.400 -0.010 0.000 2.645 24 D HA 0.406 5.046 4.640 -0.001 0.000 0.228 24 D C -1.538 174.657 176.300 -0.175 0.000 1.148 24 D CA -0.383 53.579 54.000 -0.064 0.000 0.860 24 D CB 2.336 43.152 40.800 0.025 0.000 1.548 24 D HN 0.233 nan 8.370 nan 0.000 0.460 25 F N 0.932 120.929 119.950 0.078 0.000 2.394 25 F HA 0.322 4.849 4.527 -0.001 0.000 0.340 25 F C 1.392 177.217 175.800 0.041 0.000 1.105 25 F CA -0.136 57.897 58.000 0.055 0.000 1.124 25 F CB 1.722 40.745 39.000 0.038 0.000 1.145 25 F HN 0.132 nan 8.300 nan 0.000 0.505 26 T N -1.383 113.308 114.554 0.227 0.000 2.724 26 T HA 0.791 5.141 4.350 -0.001 0.000 0.274 26 T C -0.646 174.132 174.700 0.130 0.000 0.984 26 T CA -0.785 61.400 62.100 0.142 0.000 1.024 26 T CB 1.902 70.823 68.868 0.087 0.000 1.320 26 T HN 0.431 nan 8.240 nan 0.000 0.555 27 T N 1.240 115.847 114.554 0.088 0.000 2.956 27 T HA 0.723 5.073 4.350 -0.001 0.000 0.312 27 T C -0.762 173.976 174.700 0.064 0.000 1.151 27 T CA -0.678 61.467 62.100 0.074 0.000 1.024 27 T CB 1.765 70.668 68.868 0.058 0.000 1.140 27 T HN 1.141 nan 8.240 nan 0.000 0.473 28 T N -0.649 113.946 114.554 0.068 0.000 2.916 28 T HA 0.731 5.080 4.350 -0.001 0.000 0.292 28 T C -0.488 174.251 174.700 0.065 0.000 1.064 28 T CA -0.817 61.319 62.100 0.059 0.000 1.011 28 T CB 1.640 70.543 68.868 0.057 0.000 1.152 28 T HN 0.388 nan 8.240 nan 0.000 0.510 29 T N 1.602 116.184 114.554 0.047 0.000 2.767 29 T HA 0.545 4.895 4.350 -0.001 0.000 0.284 29 T C -0.336 174.381 174.700 0.028 0.000 0.973 29 T CA -0.536 61.587 62.100 0.039 0.000 0.996 29 T CB 1.035 69.915 68.868 0.022 0.000 0.927 29 T HN 0.571 nan 8.240 nan 0.000 0.456 30 V N 4.181 124.105 119.914 0.017 0.000 2.370 30 V HA 0.238 4.357 4.120 -0.001 0.000 0.283 30 V C 0.339 176.379 176.094 -0.091 0.000 1.023 30 V CA -0.791 61.490 62.300 -0.031 0.000 0.857 30 V CB 1.220 33.026 31.823 -0.027 0.000 0.985 30 V HN 0.856 nan 8.190 nan 0.000 0.443 31 E N 3.988 124.148 120.200 -0.066 0.000 2.257 31 E HA 0.155 4.505 4.350 -0.001 0.000 0.278 31 E C -0.305 176.232 176.600 -0.105 0.000 1.049 31 E CA -0.481 55.875 56.400 -0.074 0.000 0.876 31 E CB 0.999 30.672 29.700 -0.045 0.000 1.035 31 E HN 0.406 nan 8.360 nan 0.000 0.419 32 L N 4.455 125.594 121.223 -0.139 0.000 2.821 32 L HA 0.052 4.392 4.340 -0.001 0.000 0.239 32 L C 0.481 177.294 176.870 -0.095 0.000 1.391 32 L CA 0.579 55.322 54.840 -0.162 0.000 1.231 32 L CB -0.740 41.190 42.059 -0.216 0.000 1.598 32 L HN 0.296 nan 8.230 nan 0.000 0.428 33 R N -0.731 119.728 120.500 -0.068 0.000 2.546 33 R HA 0.441 4.780 4.340 -0.001 0.000 0.266 33 R C -0.588 175.692 176.300 -0.033 0.000 1.086 33 R CA -0.680 55.395 56.100 -0.043 0.000 1.160 33 R CB 1.398 31.679 30.300 -0.032 0.000 1.138 33 R HN -0.081 nan 8.270 nan 0.000 0.567 34 V N 3.917 123.819 119.914 -0.021 0.000 2.470 34 V HA 0.148 4.268 4.120 -0.001 0.000 0.276 34 V C -1.864 174.225 176.094 -0.008 0.000 1.040 34 V CA -1.236 61.058 62.300 -0.010 0.000 1.008 34 V CB 0.486 32.306 31.823 -0.005 0.000 0.990 34 V HN 0.641 nan 8.190 nan 0.000 0.477 35 P HA 0.300 nan 4.420 nan 0.000 0.276 35 P C -0.366 176.932 177.300 -0.003 0.000 1.261 35 P CA -0.693 62.403 63.100 -0.007 0.000 0.800 35 P CB 0.569 32.264 31.700 -0.008 0.000 1.066 36 E N 0.174 120.372 120.200 -0.003 0.000 2.467 36 E HA 0.459 4.809 4.350 -0.001 0.000 0.321 36 E C 0.561 177.163 176.600 0.003 0.000 1.388 36 E CA -0.007 56.393 56.400 -0.000 0.000 1.508 36 E CB -0.875 28.825 29.700 0.001 0.000 1.250 36 E HN 0.625 nan 8.360 nan 0.000 0.500 37 G N -0.740 108.063 108.800 0.004 0.000 2.325 37 G HA2 0.109 4.068 3.960 -0.001 0.000 0.295 37 G HA3 0.109 4.068 3.960 -0.001 0.000 0.295 37 G C 0.561 175.466 174.900 0.008 0.000 1.274 37 G CA -0.113 44.991 45.100 0.006 0.000 0.857 37 G HN 0.209 nan 8.290 nan 0.000 0.499 38 T N -1.325 113.235 114.554 0.011 0.000 2.849 38 T HA 0.081 4.431 4.350 -0.001 0.000 0.230 38 T C 0.994 175.706 174.700 0.020 0.000 1.071 38 T CA 1.445 63.553 62.100 0.012 0.000 1.559 38 T CB -0.262 68.614 68.868 0.013 0.000 1.141 38 T HN 0.328 nan 8.240 nan 0.000 0.417 39 N N 1.343 120.066 118.700 0.038 0.000 2.761 39 N HA 0.441 5.181 4.740 -0.001 0.000 0.317 39 N C -1.019 174.581 175.510 0.150 0.000 1.546 39 N CA -0.240 52.855 53.050 0.075 0.000 1.015 39 N CB 0.709 39.224 38.487 0.046 0.000 1.343 39 N HN 0.258 nan 8.380 nan 0.000 0.504 40 S N -0.171 115.569 115.700 0.068 0.000 2.632 40 S HA 0.521 4.991 4.470 -0.001 0.000 0.267 40 S C -0.072 174.535 174.600 0.011 0.000 1.276 40 S CA -0.512 57.699 58.200 0.018 0.000 0.998 40 S CB 1.704 64.905 63.200 0.002 0.000 0.953 40 S HN 0.002 nan 8.310 nan 0.000 0.547 41 V N 1.824 121.703 119.914 -0.058 0.000 2.808 41 V HA 0.442 4.562 4.120 -0.001 0.000 0.308 41 V C -1.111 174.938 176.094 -0.074 0.000 1.099 41 V CA -0.750 61.503 62.300 -0.079 0.000 0.920 41 V CB 2.030 33.731 31.823 -0.204 0.000 1.014 41 V HN 0.703 nan 8.190 nan 0.000 0.425 42 L N 5.895 127.094 121.223 -0.040 0.000 2.325 42 L HA 0.833 5.173 4.340 -0.001 0.000 0.279 42 L C -0.598 176.267 176.870 -0.009 0.000 1.054 42 L CA 0.279 55.108 54.840 -0.018 0.000 0.804 42 L CB 1.689 43.739 42.059 -0.015 0.000 1.200 42 L HN 0.481 nan 8.230 nan 0.000 0.436 43 V N 4.602 124.535 119.914 0.033 0.000 3.007 43 V HA 0.474 4.594 4.120 -0.001 0.000 0.311 43 V C -0.952 175.224 176.094 0.137 0.000 1.120 43 V CA -0.931 61.394 62.300 0.041 0.000 0.980 43 V CB 2.353 34.158 31.823 -0.031 0.000 1.033 43 V HN 0.831 nan 8.190 nan 0.000 0.429 44 K N 3.960 124.431 120.400 0.118 0.000 2.316 44 K HA 0.414 4.733 4.320 -0.001 0.000 0.267 44 K C -0.545 176.052 176.600 -0.004 0.000 1.025 44 K CA -0.590 55.758 56.287 0.100 0.000 0.896 44 K CB 0.510 33.089 32.500 0.131 0.000 1.124 44 K HN 0.693 nan 8.250 nan 0.000 0.451 45 N N 4.953 123.610 118.700 -0.071 0.000 2.438 45 N HA -0.019 4.720 4.740 -0.001 0.000 0.267 45 N C 0.686 176.129 175.510 -0.112 0.000 1.222 45 N CA 0.021 53.033 53.050 -0.063 0.000 0.930 45 N CB 0.845 39.281 38.487 -0.086 0.000 1.083 45 N HN 0.469 nan 8.380 nan 0.000 0.476 46 L N 2.604 123.789 121.223 -0.064 0.000 2.121 46 L HA 0.175 4.514 4.340 -0.001 0.000 0.200 46 L C 0.166 176.825 176.870 -0.352 0.000 1.077 46 L CA 1.393 56.119 54.840 -0.190 0.000 0.766 46 L CB -0.485 41.544 42.059 -0.050 0.000 0.931 46 L HN 0.505 nan 8.230 nan 0.000 0.452 47 Y N -2.199 118.101 120.300 0.001 0.000 2.633 47 Y HA 0.667 5.217 4.550 -0.001 0.000 0.339 47 Y C -0.693 175.198 175.900 -0.015 0.000 1.045 47 Y CA -1.193 56.902 58.100 -0.007 0.000 1.098 47 Y CB 1.530 40.019 38.460 0.049 0.000 1.296 47 Y HN -0.290 nan 8.280 nan 0.000 0.494 48 L N 0.566 121.880 121.223 0.153 0.000 2.505 48 L HA 0.493 4.833 4.340 -0.001 0.000 0.259 48 L C -0.804 176.130 176.870 0.107 0.000 0.952 48 L CA -0.413 54.451 54.840 0.041 0.000 0.840 48 L CB 2.458 44.321 42.059 -0.326 0.000 1.358 48 L HN 0.580 nan 8.230 nan 0.000 0.409 49 S N 1.155 116.991 115.700 0.227 0.000 2.475 49 S HA 0.579 5.049 4.470 -0.001 0.000 0.298 49 S C -0.884 173.904 174.600 0.314 0.000 1.119 49 S CA -0.387 57.959 58.200 0.243 0.000 1.085 49 S CB 0.627 63.996 63.200 0.281 0.000 1.028 49 S HN 0.669 nan 8.310 nan 0.000 0.489 50 C N 4.891 124.319 119.300 0.215 0.000 2.203 50 C HA 0.500 4.960 4.460 -0.001 0.000 0.325 50 C C -0.347 174.716 174.990 0.121 0.000 1.156 50 C CA -1.161 57.970 59.018 0.188 0.000 1.597 50 C CB -1.069 26.725 27.740 0.090 0.000 2.148 50 C HN 0.729 nan 8.230 nan 0.000 0.472 51 D N 4.434 124.902 120.400 0.113 0.000 2.217 51 D HA 0.227 4.867 4.640 -0.001 0.000 0.243 51 D C -1.777 174.549 176.300 0.044 0.000 1.054 51 D CA -1.251 52.801 54.000 0.087 0.000 0.838 51 D CB 1.894 42.746 40.800 0.087 0.000 1.162 51 D HN 0.139 nan 8.370 nan 0.000 0.472 52 P HA -0.204 nan 4.420 nan 0.000 0.216 52 P C 1.481 178.845 177.300 0.107 0.000 1.153 52 P CA 1.265 64.553 63.100 0.315 0.000 0.858 52 P CB -0.143 31.768 31.700 0.352 0.000 0.789 53 Y N -1.671 118.637 120.300 0.013 0.000 2.384 53 Y HA -0.119 4.430 4.550 -0.001 0.000 0.289 53 Y C 1.962 177.718 175.900 -0.239 0.000 1.152 53 Y CA 0.823 58.752 58.100 -0.285 0.000 1.258 53 Y CB -1.740 36.655 38.460 -0.109 0.000 0.979 53 Y HN -0.116 nan 8.280 nan 0.000 0.549 54 M N 0.209 119.427 119.600 -0.638 0.000 2.267 54 M HA -0.174 4.306 4.480 -0.001 0.000 0.263 54 M C 2.259 178.432 176.300 -0.212 0.000 1.063 54 M CA 1.832 56.899 55.300 -0.387 0.000 1.090 54 M CB -0.232 32.292 32.600 -0.126 0.000 1.392 54 M HN 0.230 nan 8.290 nan 0.000 0.422 55 R N 1.358 121.641 120.500 -0.361 0.000 2.115 55 R HA -0.046 4.294 4.340 -0.001 0.000 0.230 55 R C 1.487 177.527 176.300 -0.432 0.000 1.111 55 R CA 1.563 57.319 56.100 -0.573 0.000 0.976 55 R CB -0.855 28.826 30.300 -1.033 0.000 0.870 55 R HN 0.419 nan 8.270 nan 0.000 0.445 56 I N 0.397 120.691 120.570 -0.460 0.000 2.226 56 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 56 I C 2.180 178.119 176.117 -0.296 0.000 1.100 56 I CA 1.297 62.385 61.300 -0.353 0.000 1.374 56 I CB -0.341 37.447 38.000 -0.354 0.000 1.057 56 I HN 0.100 nan 8.210 nan 0.000 0.413 57 R N 0.474 120.748 120.500 -0.378 0.000 2.152 57 R HA -0.095 4.245 4.340 -0.001 0.000 0.232 57 R C 2.109 178.090 176.300 -0.531 0.000 1.117 57 R CA 1.279 57.012 56.100 -0.612 0.000 0.981 57 R CB -0.388 29.219 30.300 -1.155 0.000 0.870 57 R HN 0.442 nan 8.270 nan 0.000 0.451 58 M N -0.160 119.282 119.600 -0.263 0.000 2.492 58 M HA 0.034 4.514 4.480 -0.001 0.000 0.262 58 M C 1.161 177.504 176.300 0.072 0.000 1.090 58 M CA 0.479 55.784 55.300 0.007 0.000 1.110 58 M CB 0.165 32.773 32.600 0.013 0.000 1.407 58 M HN 0.029 nan 8.290 nan 0.000 0.470 59 G N 1.205 109.969 108.800 -0.060 0.000 2.451 59 G HA2 0.368 4.328 3.960 -0.001 0.000 0.303 59 G HA3 0.368 4.328 3.960 -0.001 0.000 0.303 59 G C -0.327 174.402 174.900 -0.284 0.000 1.166 59 G CA -0.756 44.278 45.100 -0.111 0.000 0.884 59 G HN 0.270 nan 8.290 nan 0.000 0.514 71 A N 1.007 123.817 122.820 -0.017 0.000 2.239 71 A HA 0.660 4.979 4.320 -0.001 0.000 0.303 71 A C -1.012 176.596 177.584 0.040 0.000 1.114 71 A CA -0.344 51.656 52.037 -0.061 0.000 0.871 71 A CB 0.144 19.146 19.000 0.004 0.000 1.201 71 A HN 0.591 nan 8.150 nan 0.000 0.506 72 Y N -0.182 120.165 120.300 0.079 0.000 2.480 72 Y HA 0.213 4.763 4.550 -0.000 0.000 0.338 72 Y C 1.065 176.958 175.900 -0.013 0.000 1.220 72 Y CA 0.037 58.147 58.100 0.016 0.000 1.430 72 Y CB 0.604 39.046 38.460 -0.031 0.000 1.311 72 Y HN 0.516 nan 8.280 nan 0.000 0.575 73 T N 4.891 119.515 114.554 0.116 0.000 2.806 73 T HA 0.207 4.557 4.350 -0.001 0.000 0.290 73 T C -2.523 172.104 174.700 -0.121 0.000 0.966 73 T CA -1.550 60.536 62.100 -0.023 0.000 1.060 73 T CB 0.927 69.798 68.868 0.004 0.000 0.927 73 T HN 0.262 nan 8.240 nan 0.000 0.485 74 P HA 0.304 nan 4.420 nan 0.000 0.271 74 P C 0.951 178.168 177.300 -0.139 0.000 1.233 74 P CA 0.609 63.552 63.100 -0.262 0.000 0.764 74 P CB 0.531 31.982 31.700 -0.415 0.000 0.825 75 G N 1.668 110.410 108.800 -0.097 0.000 2.259 75 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 75 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 75 G C 0.156 175.033 174.900 -0.038 0.000 1.001 75 G CA -0.401 44.666 45.100 -0.055 0.000 0.627 75 G HN 0.602 nan 8.290 nan 0.000 0.501 76 Q N 1.310 121.083 119.800 -0.045 0.000 2.205 76 Q HA 0.550 4.889 4.340 -0.001 0.000 0.249 76 Q C -2.422 173.544 176.000 -0.057 0.000 0.948 76 Q CA -1.799 53.985 55.803 -0.032 0.000 0.895 76 Q CB 1.709 30.436 28.738 -0.017 0.000 1.249 76 Q HN 0.196 nan 8.270 nan 0.000 0.458 77 P HA 0.025 nan 4.420 nan 0.000 0.271 77 P C -0.621 176.533 177.300 -0.244 0.000 1.238 77 P CA 0.304 63.350 63.100 -0.090 0.000 0.794 77 P CB 0.259 31.952 31.700 -0.011 0.000 0.959 78 I N -1.945 118.384 120.570 -0.401 0.000 2.566 78 I HA 0.578 4.748 4.170 -0.001 0.000 0.303 78 I C -0.106 175.655 176.117 -0.594 0.000 0.983 78 I CA -0.990 59.771 61.300 -0.898 0.000 1.235 78 I CB 1.210 38.491 38.000 -1.198 0.000 1.386 78 I HN 0.118 nan 8.210 nan 0.000 0.494 79 Q N 2.364 121.798 119.800 -0.611 0.000 2.309 79 Q HA 0.826 5.166 4.340 -0.001 0.000 0.264 79 Q C -0.438 175.558 176.000 -0.008 0.000 1.008 79 Q CA -0.322 55.418 55.803 -0.105 0.000 0.853 79 Q CB 2.200 30.992 28.738 0.089 0.000 1.314 79 Q HN 1.032 nan 8.270 nan 0.000 0.448 80 G N 0.762 109.668 108.800 0.177 0.000 2.548 80 G HA2 0.335 4.295 3.960 -0.001 0.000 0.301 80 G HA3 0.335 4.295 3.960 -0.001 0.000 0.301 80 G C -1.893 173.177 174.900 0.284 0.000 1.349 80 G CA -0.616 44.664 45.100 0.301 0.000 0.792 80 G HN 0.427 nan 8.290 nan 0.000 0.481 81 Y N -0.220 120.325 120.300 0.408 0.000 2.299 81 Y HA 0.558 5.108 4.550 -0.001 0.000 0.326 81 Y C 1.013 177.105 175.900 0.321 0.000 1.164 81 Y CA 1.116 59.439 58.100 0.371 0.000 1.234 81 Y CB 2.031 40.709 38.460 0.363 0.000 1.219 81 Y HN 0.833 nan 8.280 nan 0.000 0.497 82 G N 0.751 109.840 108.800 0.481 0.000 2.632 82 G HA2 0.461 4.421 3.960 -0.001 0.000 0.292 82 G HA3 0.461 4.421 3.960 -0.001 0.000 0.292 82 G C -2.178 172.948 174.900 0.377 0.000 1.465 82 G CA -0.839 44.474 45.100 0.355 0.000 0.824 82 G HN 0.443 nan 8.290 nan 0.000 0.509 83 V N 0.879 120.996 119.914 0.338 0.000 2.465 83 V HA 0.719 4.838 4.120 -0.001 0.000 0.279 83 V C 0.325 176.570 176.094 0.252 0.000 1.045 83 V CA -0.140 62.363 62.300 0.338 0.000 0.938 83 V CB 1.069 33.113 31.823 0.369 0.000 0.986 83 V HN 0.807 nan 8.190 nan 0.000 0.467 84 S N 3.288 119.103 115.700 0.192 0.000 2.697 84 S HA 0.776 5.246 4.470 -0.001 0.000 0.289 84 S C -0.712 173.934 174.600 0.076 0.000 1.149 84 S CA -0.895 57.370 58.200 0.108 0.000 0.850 84 S CB 2.308 65.552 63.200 0.073 0.000 1.151 84 S HN 0.803 nan 8.310 nan 0.000 0.491 85 R N 0.832 121.361 120.500 0.047 0.000 2.532 85 R HA 0.589 4.929 4.340 -0.001 0.000 0.297 85 R C -1.764 174.551 176.300 0.025 0.000 0.984 85 R CA -0.536 55.589 56.100 0.042 0.000 0.884 85 R CB 0.516 30.847 30.300 0.051 0.000 1.182 85 R HN 0.548 nan 8.270 nan 0.000 0.442 86 I N 5.914 126.492 120.570 0.013 0.000 2.533 86 I HA 0.058 4.228 4.170 -0.001 0.000 0.284 86 I C 0.983 177.114 176.117 0.024 0.000 1.109 86 I CA 0.283 61.583 61.300 0.001 0.000 1.412 86 I CB 1.003 39.010 38.000 0.011 0.000 1.396 86 I HN 0.705 nan 8.210 nan 0.000 0.543 87 I N 3.385 123.967 120.570 0.019 0.000 2.834 87 I HA 0.136 4.305 4.170 -0.001 0.000 0.239 87 I C 0.426 176.545 176.117 0.005 0.000 1.073 87 I CA 0.488 61.797 61.300 0.015 0.000 1.459 87 I CB 0.069 38.073 38.000 0.007 0.000 1.288 87 I HN 0.440 nan 8.210 nan 0.000 0.455 88 E N 1.138 121.335 120.200 -0.004 0.000 2.222 88 E HA 0.419 4.768 4.350 -0.001 0.000 0.267 88 E C -1.246 175.360 176.600 0.011 0.000 0.884 88 E CA -0.225 56.176 56.400 0.001 0.000 0.764 88 E CB 2.234 31.927 29.700 -0.012 0.000 1.169 88 E HN -0.055 nan 8.360 nan 0.000 0.413 89 S N 0.717 116.437 115.700 0.033 0.000 2.473 89 S HA 0.611 5.081 4.470 -0.001 0.000 0.307 89 S C 0.705 175.343 174.600 0.064 0.000 1.094 89 S CA -0.158 58.078 58.200 0.061 0.000 1.070 89 S CB 1.150 64.419 63.200 0.115 0.000 1.019 89 S HN 0.556 nan 8.310 nan 0.000 0.480 90 G N 2.266 111.111 108.800 0.076 0.000 2.608 90 G HA2 0.066 4.026 3.960 -0.001 0.000 0.210 90 G HA3 0.066 4.026 3.960 -0.001 0.000 0.210 90 G C 0.532 175.491 174.900 0.098 0.000 1.139 90 G CA 0.041 45.180 45.100 0.065 0.000 0.812 90 G HN 0.782 nan 8.290 nan 0.000 0.529 91 H N 2.243 121.345 119.070 0.054 0.000 2.803 91 H HA 0.133 4.688 4.556 -0.001 0.000 0.330 91 H C -1.269 174.097 175.328 0.063 0.000 1.057 91 H CA -1.290 54.807 56.048 0.081 0.000 1.458 91 H CB 2.136 32.004 29.762 0.176 0.000 1.470 91 H HN 0.050 nan 8.280 nan 0.000 0.560 92 P HA -0.086 nan 4.420 nan 0.000 0.231 92 P C 0.230 177.523 177.300 -0.012 0.000 1.158 92 P CA 0.774 63.850 63.100 -0.040 0.000 0.763 92 P CB 0.534 32.166 31.700 -0.113 0.000 0.805 93 D N -1.818 118.631 120.400 0.082 0.000 2.327 93 D HA 0.042 4.682 4.640 -0.001 0.000 0.205 93 D C 0.062 176.071 176.300 -0.485 0.000 0.989 93 D CA 0.688 54.572 54.000 -0.193 0.000 0.873 93 D CB -0.181 40.461 40.800 -0.264 0.000 0.955 93 D HN 0.193 nan 8.370 nan 0.000 0.515 94 Y N 0.519 120.874 120.300 0.091 0.000 2.352 94 Y HA 0.470 5.020 4.550 -0.001 0.000 0.339 94 Y C 0.425 176.338 175.900 0.023 0.000 0.992 94 Y CA -0.763 57.350 58.100 0.022 0.000 1.100 94 Y CB 1.376 39.821 38.460 -0.025 0.000 1.192 94 Y HN -0.406 nan 8.280 nan 0.000 0.458 95 K N 1.097 121.590 120.400 0.156 0.000 2.312 95 K HA 0.566 4.885 4.320 -0.001 0.000 0.236 95 K C -1.019 175.635 176.600 0.090 0.000 1.079 95 K CA -1.337 55.005 56.287 0.092 0.000 0.900 95 K CB 0.750 33.280 32.500 0.050 0.000 1.297 95 K HN 0.269 nan 8.250 nan 0.000 0.498 96 K N 0.287 120.720 120.400 0.056 0.000 2.350 96 K HA 0.368 4.688 4.320 -0.001 0.000 0.279 96 K C 0.843 177.470 176.600 0.044 0.000 1.027 96 K CA 0.742 57.055 56.287 0.043 0.000 0.969 96 K CB 0.262 32.778 32.500 0.027 0.000 0.954 96 K HN 0.753 nan 8.250 nan 0.000 0.474 97 G N 1.406 110.232 108.800 0.044 0.000 2.199 97 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.254 97 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.254 97 G C -0.273 174.659 174.900 0.053 0.000 0.982 97 G CA -0.098 45.028 45.100 0.043 0.000 0.632 97 G HN 0.609 nan 8.290 nan 0.000 0.529 98 D N 0.598 121.043 120.400 0.075 0.000 2.341 98 D HA 0.511 5.151 4.640 -0.001 0.000 0.245 98 D C 0.661 177.017 176.300 0.092 0.000 1.106 98 D CA -0.138 53.920 54.000 0.096 0.000 0.905 98 D CB 1.021 41.922 40.800 0.169 0.000 1.202 98 D HN 0.016 nan 8.370 nan 0.000 0.426 99 L N 2.164 123.436 121.223 0.082 0.000 2.360 99 L HA 0.470 4.810 4.340 -0.001 0.000 0.271 99 L C -0.012 176.918 176.870 0.100 0.000 1.057 99 L CA -0.592 54.293 54.840 0.075 0.000 0.803 99 L CB 0.956 43.044 42.059 0.048 0.000 1.207 99 L HN 0.243 nan 8.230 nan 0.000 0.445 100 L N 3.839 125.121 121.223 0.098 0.000 2.464 100 L HA 0.501 4.841 4.340 -0.001 0.000 0.266 100 L C -1.330 175.688 176.870 0.248 0.000 0.965 100 L CA -0.457 54.444 54.840 0.102 0.000 0.833 100 L CB 2.145 44.142 42.059 -0.104 0.000 1.296 100 L HN 0.830 nan 8.230 nan 0.000 0.405 101 W N 5.228 126.628 121.300 0.166 0.000 2.639 101 W HA 0.830 5.489 4.660 -0.001 0.000 0.347 101 W C -0.381 176.330 176.519 0.321 0.000 1.067 101 W CA -0.304 57.190 57.345 0.247 0.000 1.218 101 W CB 1.658 31.281 29.460 0.272 0.000 1.393 101 W HN 0.867 nan 8.180 nan 0.000 0.557 102 G N 1.378 110.612 108.800 0.723 0.000 2.368 102 G HA2 0.139 4.099 3.960 -0.001 0.000 0.269 102 G HA3 0.139 4.099 3.960 -0.001 0.000 0.269 102 G C -1.976 173.051 174.900 0.212 0.000 1.291 102 G CA -1.129 44.178 45.100 0.345 0.000 0.903 102 G HN 0.475 nan 8.290 nan 0.000 0.483 103 I N 2.247 122.734 120.570 -0.139 0.000 2.312 103 I HA 0.457 4.626 4.170 -0.001 0.000 0.291 103 I C 0.757 176.983 176.117 0.180 0.000 1.031 103 I CA -0.365 60.897 61.300 -0.063 0.000 1.293 103 I CB 0.369 38.260 38.000 -0.182 0.000 1.403 103 I HN 0.626 nan 8.210 nan 0.000 0.484 104 V N 3.968 123.988 119.914 0.176 0.000 3.019 104 V HA 0.926 5.046 4.120 -0.001 0.000 0.317 104 V C 0.216 176.421 176.094 0.185 0.000 1.094 104 V CA -0.873 61.533 62.300 0.177 0.000 1.000 104 V CB 1.606 33.533 31.823 0.174 0.000 1.060 104 V HN 0.722 nan 8.190 nan 0.000 0.443 105 A N 1.441 124.353 122.820 0.154 0.000 2.287 105 A HA 0.604 4.924 4.320 -0.001 0.000 0.273 105 A C -0.743 177.005 177.584 0.273 0.000 1.091 105 A CA -0.439 51.698 52.037 0.166 0.000 0.817 105 A CB 0.274 19.334 19.000 0.100 0.000 1.069 105 A HN 0.936 nan 8.150 nan 0.000 0.492 106 W N 1.446 122.708 121.300 -0.064 0.000 1.912 106 W HA 0.469 5.129 4.660 -0.000 0.000 0.399 106 W C 0.166 176.652 176.519 -0.055 0.000 0.800 106 W CA -0.046 57.257 57.345 -0.070 0.000 1.593 106 W CB -0.302 29.082 29.460 -0.126 0.000 1.769 106 W HN 0.726 nan 8.180 nan 0.000 0.281 107 E N -0.316 119.912 120.200 0.047 0.000 2.460 107 E HA 0.197 4.546 4.350 -0.001 0.000 0.277 107 E C 0.438 176.962 176.600 -0.127 0.000 1.010 107 E CA -0.786 55.610 56.400 -0.006 0.000 0.838 107 E CB 1.894 31.608 29.700 0.023 0.000 1.448 107 E HN 0.075 nan 8.360 nan 0.000 0.462 108 E N -0.202 119.859 120.200 -0.232 0.000 2.086 108 E HA 0.011 4.361 4.350 -0.001 0.000 0.190 108 E C -0.285 175.881 176.600 -0.723 0.000 0.975 108 E CA 0.905 56.995 56.400 -0.518 0.000 0.813 108 E CB 0.287 29.552 29.700 -0.725 0.000 0.768 108 E HN 0.295 nan 8.360 nan 0.000 0.457 109 Y N -0.022 120.277 120.300 -0.002 0.000 2.409 109 Y HA 0.411 4.961 4.550 -0.001 0.000 0.343 109 Y C -0.296 175.607 175.900 0.005 0.000 0.973 109 Y CA -0.961 57.137 58.100 -0.004 0.000 1.064 109 Y CB 2.238 40.694 38.460 -0.006 0.000 1.207 109 Y HN -0.258 nan 8.280 nan 0.000 0.452 110 S N 1.682 117.465 115.700 0.138 0.000 2.526 110 S HA 0.589 5.058 4.470 -0.001 0.000 0.293 110 S C -1.039 173.592 174.600 0.052 0.000 1.092 110 S CA -0.862 57.386 58.200 0.081 0.000 0.980 110 S CB 1.844 65.077 63.200 0.056 0.000 1.048 110 S HN 0.346 nan 8.310 nan 0.000 0.483 111 V N 4.329 124.261 119.914 0.031 0.000 2.348 111 V HA 0.470 4.589 4.120 -0.001 0.000 0.270 111 V C -0.039 176.038 176.094 -0.027 0.000 1.037 111 V CA -0.487 61.811 62.300 -0.003 0.000 0.872 111 V CB 0.044 31.869 31.823 0.003 0.000 1.002 111 V HN 0.773 nan 8.190 nan 0.000 0.464 112 I N 1.481 121.999 120.570 -0.087 0.000 2.603 112 I HA 0.680 4.850 4.170 -0.001 0.000 0.300 112 I C -0.073 175.933 176.117 -0.185 0.000 1.017 112 I CA -0.429 60.787 61.300 -0.140 0.000 1.098 112 I CB 2.405 40.252 38.000 -0.255 0.000 1.279 112 I HN 0.343 nan 8.210 nan 0.000 0.437 113 T N 5.587 120.059 114.554 -0.136 0.000 2.811 113 T HA 0.387 4.737 4.350 -0.001 0.000 0.309 113 T C -2.441 172.150 174.700 -0.183 0.000 1.005 113 T CA -1.038 61.006 62.100 -0.093 0.000 0.955 113 T CB 0.392 69.258 68.868 -0.003 0.000 0.970 113 T HN 0.464 nan 8.240 nan 0.000 0.496 114 P HA 0.359 nan 4.420 nan 0.000 0.271 114 P C -0.638 176.584 177.300 -0.129 0.000 1.216 114 P CA -0.211 62.605 63.100 -0.473 0.000 0.771 114 P CB 0.446 31.726 31.700 -0.700 0.000 0.864 115 M N 1.877 121.493 119.600 0.026 0.000 2.206 115 M HA 0.147 4.626 4.480 -0.001 0.000 0.272 115 M C 1.064 177.276 176.300 -0.148 0.000 1.012 115 M CA -0.335 54.961 55.300 -0.007 0.000 0.986 115 M CB 1.958 34.572 32.600 0.024 0.000 1.740 115 M HN 0.594 nan 8.290 nan 0.000 0.472 116 T N -0.790 113.639 114.554 -0.209 0.000 11.002 116 T HA -0.354 3.995 4.350 -0.001 0.000 0.378 116 T C 0.925 175.257 174.700 -0.614 0.000 1.487 116 T CA 2.507 64.366 62.100 -0.403 0.000 2.214 116 T CB -1.041 67.553 68.868 -0.456 0.000 2.641 116 T HN 0.789 nan 8.240 nan 0.000 0.842 117 H N 1.069 119.955 119.070 -0.307 0.000 2.674 117 H HA 0.790 5.345 4.556 -0.001 0.000 0.274 117 H C 1.939 177.099 175.328 -0.280 0.000 1.121 117 H CA 0.153 56.048 56.048 -0.254 0.000 1.132 117 H CB 0.223 30.137 29.762 0.253 0.000 1.606 117 H HN 0.740 nan 8.280 nan 0.000 0.558 118 A N -0.120 122.478 122.820 -0.371 0.000 1.920 118 A HA 0.096 4.415 4.320 -0.001 0.000 0.209 118 A C 0.051 177.126 177.584 -0.848 0.000 1.229 118 A CA 0.477 52.279 52.037 -0.392 0.000 0.671 118 A CB 0.087 18.909 19.000 -0.296 0.000 0.886 118 A HN 0.306 nan 8.150 nan 0.000 0.461 119 H N -1.932 116.701 119.070 -0.727 0.000 2.529 119 H HA 0.609 5.164 4.556 -0.001 0.000 0.348 119 H C -1.488 173.201 175.328 -1.066 0.000 1.079 119 H CA -0.447 55.166 56.048 -0.725 0.000 1.198 119 H CB 1.215 30.738 29.762 -0.399 0.000 1.521 119 H HN 0.284 nan 8.280 nan 0.000 0.514 120 F N 1.040 120.681 119.950 -0.515 0.000 2.522 120 F HA 0.404 4.930 4.527 -0.001 0.000 0.324 120 F C 0.286 175.975 175.800 -0.185 0.000 1.077 120 F CA -1.030 56.666 58.000 -0.506 0.000 0.944 120 F CB 1.646 39.939 39.000 -1.178 0.000 1.175 120 F HN 0.276 nan 8.300 nan 0.000 0.468 121 K N 3.011 123.512 120.400 0.167 0.000 2.185 121 K HA 0.580 4.900 4.320 -0.001 0.000 0.269 121 K C -0.983 175.719 176.600 0.170 0.000 0.987 121 K CA -0.430 55.979 56.287 0.205 0.000 0.865 121 K CB 0.852 33.458 32.500 0.177 0.000 1.090 121 K HN 0.645 nan 8.250 nan 0.000 0.450 122 I N 4.533 125.156 120.570 0.087 0.000 2.371 122 I HA 0.031 4.201 4.170 -0.001 0.000 0.290 122 I C 0.796 176.897 176.117 -0.028 0.000 1.028 122 I CA -0.059 61.207 61.300 -0.057 0.000 1.345 122 I CB 1.556 39.370 38.000 -0.309 0.000 1.407 122 I HN 0.762 nan 8.210 nan 0.000 0.501 123 Q N 3.250 123.033 119.800 -0.029 0.000 2.511 123 Q HA 0.166 4.506 4.340 -0.001 0.000 0.236 123 Q C -0.040 175.780 176.000 -0.301 0.000 0.893 123 Q CA 0.771 56.468 55.803 -0.177 0.000 0.947 123 Q CB 0.629 29.207 28.738 -0.266 0.000 1.110 123 Q HN 0.501 nan 8.270 nan 0.000 0.591 124 H N 0.244 119.381 119.070 0.111 0.000 2.690 124 H HA 0.251 4.807 4.556 -0.001 0.000 0.289 124 H C -0.197 175.224 175.328 0.155 0.000 1.089 124 H CA 0.193 56.311 56.048 0.117 0.000 1.299 124 H CB 1.255 31.090 29.762 0.122 0.000 1.405 124 H HN 0.097 nan 8.280 nan 0.000 0.463 125 T N 0.742 115.391 114.554 0.157 0.000 3.145 125 T HA -0.072 4.278 4.350 -0.001 0.000 0.255 125 T C 1.073 175.830 174.700 0.094 0.000 1.039 125 T CA -0.202 61.973 62.100 0.124 0.000 0.928 125 T CB 0.050 68.957 68.868 0.065 0.000 1.029 125 T HN 0.604 nan 8.240 nan 0.000 0.554 126 D N 1.798 122.256 120.400 0.097 0.000 2.434 126 D HA 0.109 4.749 4.640 -0.001 0.000 0.232 126 D C 0.385 176.678 176.300 -0.012 0.000 1.166 126 D CA -0.204 53.820 54.000 0.039 0.000 0.830 126 D CB -0.226 40.601 40.800 0.045 0.000 0.960 126 D HN 0.357 nan 8.370 nan 0.000 0.497 127 V N -4.348 115.551 119.914 -0.025 0.000 3.007 127 V HA 0.591 4.711 4.120 -0.001 0.000 0.311 127 V C -2.992 172.954 176.094 -0.247 0.000 1.120 127 V CA -2.560 59.635 62.300 -0.175 0.000 0.980 127 V CB 1.387 33.118 31.823 -0.154 0.000 1.033 127 V HN -0.300 nan 8.190 nan 0.000 0.429 128 P HA 0.114 nan 4.420 nan 0.000 0.261 128 P C 0.529 177.651 177.300 -0.298 0.000 1.173 128 P CA 0.065 62.878 63.100 -0.477 0.000 0.760 128 P CB 0.440 31.675 31.700 -0.775 0.000 0.783 129 L N 3.354 124.521 121.223 -0.093 0.000 2.456 129 L HA -0.132 4.208 4.340 -0.001 0.000 0.224 129 L C 1.811 178.550 176.870 -0.218 0.000 1.148 129 L CA 1.747 56.611 54.840 0.039 0.000 0.825 129 L CB -0.912 41.249 42.059 0.170 0.000 0.937 129 L HN 0.369 nan 8.230 nan 0.000 0.450 130 S N -3.338 112.062 115.700 -0.500 0.000 2.575 130 S HA -0.019 4.450 4.470 -0.001 0.000 0.215 130 S C 1.879 176.437 174.600 -0.069 0.000 0.966 130 S CA -0.100 57.756 58.200 -0.573 0.000 0.911 130 S CB -0.583 62.239 63.200 -0.631 0.000 0.780 130 S HN 0.468 nan 8.310 nan 0.000 0.514 131 Y N 0.330 120.424 120.300 -0.343 0.000 2.314 131 Y HA -0.049 4.501 4.550 -0.001 0.000 0.293 131 Y C 1.538 177.092 175.900 -0.578 0.000 1.129 131 Y CA 0.670 58.437 58.100 -0.554 0.000 1.201 131 Y CB -0.266 37.806 38.460 -0.647 0.000 0.999 131 Y HN 0.304 nan 8.280 nan 0.000 0.541 132 Y N -0.243 119.984 120.300 -0.123 0.000 2.680 132 Y HA -0.157 4.393 4.550 -0.001 0.000 0.303 132 Y C 2.293 177.942 175.900 -0.419 0.000 1.166 132 Y CA 1.134 59.051 58.100 -0.304 0.000 1.344 132 Y CB -0.250 38.132 38.460 -0.129 0.000 1.002 132 Y HN 0.142 nan 8.280 nan 0.000 0.537 133 T N -4.952 109.519 114.554 -0.138 0.000 3.014 133 T HA 0.357 4.707 4.350 -0.001 0.000 0.250 133 T C 1.454 176.078 174.700 -0.127 0.000 1.060 133 T CA 0.525 62.572 62.100 -0.088 0.000 1.040 133 T CB 0.221 69.121 68.868 0.053 0.000 0.971 133 T HN 0.269 nan 8.240 nan 0.000 0.497 134 G N 1.266 109.966 108.800 -0.167 0.000 2.581 134 G HA2 0.370 4.329 3.960 -0.001 0.000 0.194 134 G HA3 0.370 4.329 3.960 -0.001 0.000 0.194 134 G C 0.744 175.459 174.900 -0.309 0.000 1.814 134 G CA 0.014 45.045 45.100 -0.114 0.000 0.745 134 G HN 0.209 nan 8.290 nan 0.000 0.802 135 L N 0.269 121.100 121.223 -0.654 0.000 2.197 135 L HA 0.132 4.472 4.340 -0.001 0.000 0.215 135 L C 1.736 178.427 176.870 -0.299 0.000 1.095 135 L CA 1.689 56.154 54.840 -0.625 0.000 0.764 135 L CB -0.105 41.163 42.059 -1.318 0.000 0.897 135 L HN 0.289 nan 8.230 nan 0.000 0.436 136 L N -1.801 119.197 121.223 -0.375 0.000 3.229 136 L HA 0.396 4.736 4.340 -0.001 0.000 0.286 136 L C 0.848 177.633 176.870 -0.141 0.000 1.239 136 L CA -0.081 54.634 54.840 -0.208 0.000 1.035 136 L CB 0.258 41.930 42.059 -0.646 0.000 1.408 136 L HN 0.201 nan 8.230 nan 0.000 0.593 137 G N -0.759 107.786 108.800 -0.426 0.000 3.122 137 G HA2 0.188 4.147 3.960 -0.001 0.000 0.180 137 G HA3 0.188 4.147 3.960 -0.001 0.000 0.180 137 G C 0.632 175.118 174.900 -0.690 0.000 1.279 137 G CA -0.372 44.071 45.100 -1.095 0.000 0.987 137 G HN -0.150 nan 8.290 nan 0.000 0.589 138 M N 0.379 119.513 119.600 -0.775 0.000 2.202 138 M HA -0.000 4.479 4.480 -0.001 0.000 0.262 138 M C -0.649 175.551 176.300 -0.166 0.000 1.063 138 M CA 1.550 56.668 55.300 -0.304 0.000 1.097 138 M CB -1.579 30.637 32.600 -0.640 0.000 1.382 138 M HN 0.125 nan 8.290 nan 0.000 0.413 139 P HA -0.026 nan 4.420 nan 0.000 0.218 139 P C 1.465 178.698 177.300 -0.111 0.000 1.149 139 P CA 1.877 64.921 63.100 -0.094 0.000 0.817 139 P CB -0.490 31.172 31.700 -0.063 0.000 0.785 140 G N -0.626 108.097 108.800 -0.128 0.000 2.402 140 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.216 140 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.216 140 G C 1.474 176.104 174.900 -0.450 0.000 1.162 140 G CA 0.777 45.819 45.100 -0.096 0.000 0.777 140 G HN 0.163 nan 8.290 nan 0.000 0.539 141 M N 1.081 120.405 119.600 -0.460 0.000 2.319 141 M HA 0.099 4.578 4.480 -0.001 0.000 0.265 141 M C 2.409 178.629 176.300 -0.133 0.000 1.068 141 M CA 1.250 56.286 55.300 -0.441 0.000 1.118 141 M CB -0.591 32.028 32.600 0.031 0.000 1.395 141 M HN 0.118 nan 8.290 nan 0.000 0.435 142 T N 0.046 114.574 114.554 -0.043 0.000 2.821 142 T HA 0.010 4.360 4.350 -0.001 0.000 0.267 142 T C 1.763 176.540 174.700 0.128 0.000 1.046 142 T CA 1.381 63.535 62.100 0.089 0.000 1.139 142 T CB -0.404 68.512 68.868 0.080 0.000 0.871 142 T HN 0.502 nan 8.240 nan 0.000 0.454 143 A N 0.188 122.981 122.820 -0.045 0.000 1.930 143 A HA 0.033 4.353 4.320 -0.001 0.000 0.215 143 A C 2.036 179.593 177.584 -0.044 0.000 1.176 143 A CA 0.948 52.900 52.037 -0.142 0.000 0.632 143 A CB -0.837 18.012 19.000 -0.252 0.000 0.819 143 A HN 0.512 nan 8.150 nan 0.000 0.445 144 Y N 0.816 121.001 120.300 -0.191 0.000 2.049 144 Y HA -0.145 4.404 4.550 -0.001 0.000 0.277 144 Y C 2.725 178.564 175.900 -0.102 0.000 1.143 144 Y CA 1.589 59.633 58.100 -0.093 0.000 1.115 144 Y CB -0.765 37.555 38.460 -0.233 0.000 0.975 144 Y HN 0.286 nan 8.280 nan 0.000 0.487 145 A N -0.275 122.416 122.820 -0.215 0.000 1.933 145 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 145 A C 2.373 179.481 177.584 -0.793 0.000 1.175 145 A CA 1.787 53.431 52.037 -0.655 0.000 0.628 145 A CB -1.604 16.781 19.000 -1.025 0.000 0.814 145 A HN 0.613 nan 8.150 nan 0.000 0.444 146 G N -2.726 105.794 108.800 -0.466 0.000 2.712 146 G HA2 0.107 4.067 3.960 -0.001 0.000 0.212 146 G HA3 0.107 4.067 3.960 -0.001 0.000 0.212 146 G C 1.220 176.011 174.900 -0.181 0.000 1.142 146 G CA 0.794 45.503 45.100 -0.651 0.000 0.789 146 G HN 0.509 nan 8.290 nan 0.000 0.535 147 F N -0.791 119.037 119.950 -0.205 0.000 2.399 147 F HA 0.284 4.811 4.527 -0.001 0.000 0.282 147 F C 2.257 177.854 175.800 -0.339 0.000 1.027 147 F CA 0.317 58.172 58.000 -0.241 0.000 1.333 147 F CB 0.362 39.111 39.000 -0.419 0.000 1.132 147 F HN 0.113 nan 8.300 nan 0.000 0.590 148 Y N 0.337 120.387 120.300 -0.417 0.000 2.395 148 Y HA -0.094 4.456 4.550 -0.001 0.000 0.293 148 Y C 2.188 177.812 175.900 -0.459 0.000 1.123 148 Y CA 0.528 58.310 58.100 -0.530 0.000 1.227 148 Y CB 0.059 38.163 38.460 -0.594 0.000 1.012 148 Y HN 0.079 nan 8.280 nan 0.000 0.552 149 E N -0.534 119.485 120.200 -0.302 0.000 2.079 149 E HA -0.043 4.307 4.350 -0.001 0.000 0.191 149 E C 2.142 178.594 176.600 -0.245 0.000 0.961 149 E CA 0.854 57.116 56.400 -0.230 0.000 0.823 149 E CB -0.290 29.312 29.700 -0.163 0.000 0.789 149 E HN 0.191 nan 8.360 nan 0.000 0.459 150 V N 0.330 120.009 119.914 -0.392 0.000 3.406 150 V HA -0.059 4.061 4.120 -0.001 0.000 0.263 150 V C 1.778 177.669 176.094 -0.338 0.000 1.172 150 V CA 0.708 62.768 62.300 -0.400 0.000 1.140 150 V CB 0.029 31.404 31.823 -0.748 0.000 0.784 150 V HN 0.238 nan 8.190 nan 0.000 0.467 151 C N -0.760 118.331 119.300 -0.347 0.000 3.228 151 C HA 0.250 4.710 4.460 -0.001 0.000 0.290 151 C C 1.500 176.335 174.990 -0.258 0.000 1.301 151 C CA -0.341 58.507 59.018 -0.283 0.000 1.703 151 C CB -0.611 26.956 27.740 -0.289 0.000 2.141 151 C HN 0.574 nan 8.230 nan 0.000 0.656 152 S N 2.004 117.540 115.700 -0.273 0.000 3.336 152 S HA -0.131 4.338 4.470 -0.001 0.000 0.362 152 S C -2.064 172.406 174.600 -0.217 0.000 0.941 152 S CA 0.354 58.425 58.200 -0.215 0.000 1.297 152 S CB -1.203 61.914 63.200 -0.137 0.000 0.915 152 S HN 0.676 nan 8.310 nan 0.000 0.527 153 P HA 0.324 nan 4.420 nan 0.000 0.275 153 P C -0.215 177.019 177.300 -0.110 0.000 1.227 153 P CA -0.125 62.812 63.100 -0.271 0.000 0.781 153 P CB 0.770 32.088 31.700 -0.637 0.000 0.906 154 K N 1.721 122.104 120.400 -0.028 0.000 2.340 154 K HA 0.273 4.593 4.320 -0.001 0.000 0.244 154 K C 0.266 176.898 176.600 0.054 0.000 0.973 154 K CA -0.829 55.463 56.287 0.008 0.000 0.828 154 K CB 1.726 34.229 32.500 0.006 0.000 1.226 154 K HN 0.469 nan 8.250 nan 0.000 0.437 155 E N -0.041 120.196 120.200 0.061 0.000 2.415 155 E HA 0.116 4.465 4.350 -0.001 0.000 0.262 155 E C 0.997 177.649 176.600 0.088 0.000 1.038 155 E CA 0.426 56.877 56.400 0.086 0.000 0.921 155 E CB 0.217 29.962 29.700 0.074 0.000 0.950 155 E HN 0.839 nan 8.360 nan 0.000 0.438 156 G N 1.566 110.432 108.800 0.110 0.000 2.234 156 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.260 156 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.260 156 G C 0.216 175.196 174.900 0.134 0.000 0.987 156 G CA 0.343 45.512 45.100 0.115 0.000 0.625 156 G HN 0.499 nan 8.290 nan 0.000 0.532 157 E N 1.429 121.709 120.200 0.134 0.000 2.458 157 E HA 0.306 4.656 4.350 -0.001 0.000 0.264 157 E C 0.896 177.622 176.600 0.210 0.000 1.097 157 E CA 1.060 57.546 56.400 0.142 0.000 0.973 157 E CB 0.234 30.013 29.700 0.131 0.000 0.963 157 E HN 0.672 nan 8.360 nan 0.000 0.451 158 T N -1.943 112.740 114.554 0.215 0.000 2.767 158 T HA 0.487 4.836 4.350 -0.001 0.000 0.288 158 T C -0.036 174.847 174.700 0.305 0.000 0.963 158 T CA -0.900 61.419 62.100 0.366 0.000 1.019 158 T CB 0.792 69.882 68.868 0.370 0.000 0.923 158 T HN 0.112 nan 8.240 nan 0.000 0.468 159 V N 4.318 124.467 119.914 0.392 0.000 2.495 159 V HA 0.457 4.576 4.120 -0.001 0.000 0.298 159 V C -1.112 175.265 176.094 0.472 0.000 1.031 159 V CA -1.042 61.452 62.300 0.323 0.000 0.871 159 V CB 1.264 33.211 31.823 0.207 0.000 0.988 159 V HN 0.915 nan 8.190 nan 0.000 0.432 160 Y N 4.943 125.444 120.300 0.336 0.000 2.328 160 Y HA 0.706 5.256 4.550 -0.001 0.000 0.336 160 Y C -0.581 175.574 175.900 0.425 0.000 0.960 160 Y CA -1.017 57.350 58.100 0.446 0.000 1.134 160 Y CB 1.786 40.478 38.460 0.388 0.000 1.166 160 Y HN 0.407 nan 8.280 nan 0.000 0.464 161 V N 5.982 125.744 119.914 -0.254 0.000 2.398 161 V HA 0.469 4.589 4.120 -0.001 0.000 0.286 161 V C -0.174 175.648 176.094 -0.454 0.000 1.026 161 V CA -0.759 61.405 62.300 -0.226 0.000 0.868 161 V CB 1.172 32.884 31.823 -0.185 0.000 0.982 161 V HN 0.868 nan 8.190 nan 0.000 0.443 162 S N 3.060 118.615 115.700 -0.241 0.000 2.616 162 S HA 0.687 5.157 4.470 -0.001 0.000 0.277 162 S C 0.680 175.222 174.600 -0.097 0.000 1.234 162 S CA -0.050 58.053 58.200 -0.162 0.000 1.028 162 S CB 1.457 64.705 63.200 0.080 0.000 0.988 162 S HN 2.383 nan 8.310 nan 0.000 0.522 163 A N 0.105 122.880 122.820 -0.075 0.000 2.610 163 A HA -0.062 4.258 4.320 -0.001 0.000 0.299 163 A C 1.383 178.939 177.584 -0.046 0.000 1.487 163 A CA 0.536 52.564 52.037 -0.016 0.000 0.743 163 A CB -2.107 16.891 19.000 -0.003 0.000 1.070 163 A HN 2.030 nan 8.150 nan 0.000 0.439 164 A N -0.546 122.245 122.820 -0.048 0.000 2.225 164 A HA 0.190 4.510 4.320 -0.001 0.000 0.215 164 A C 2.130 179.613 177.584 -0.169 0.000 1.164 164 A CA 2.102 54.115 52.037 -0.040 0.000 0.710 164 A CB -0.248 18.802 19.000 0.083 0.000 0.780 164 A HN 1.514 nan 8.150 nan 0.000 0.473 165 S N -1.297 114.323 115.700 -0.133 0.000 2.502 165 S HA 0.317 4.787 4.470 -0.001 0.000 0.215 165 S C 1.253 175.778 174.600 -0.125 0.000 1.009 165 S CA 0.428 58.546 58.200 -0.137 0.000 0.908 165 S CB -0.227 62.936 63.200 -0.061 0.000 0.801 165 S HN 0.713 nan 8.310 nan 0.000 0.505 166 G N 0.162 108.906 108.800 -0.094 0.000 2.653 166 G HA2 0.481 4.440 3.960 -0.001 0.000 0.265 166 G HA3 0.481 4.440 3.960 -0.001 0.000 0.265 166 G C 1.119 175.955 174.900 -0.107 0.000 1.237 166 G CA 0.061 45.119 45.100 -0.070 0.000 0.946 166 G HN 0.348 nan 8.290 nan 0.000 0.522 167 A N -1.122 121.664 122.820 -0.057 0.000 1.972 167 A HA 0.025 4.345 4.320 -0.001 0.000 0.219 167 A C 2.429 179.966 177.584 -0.078 0.000 1.169 167 A CA 2.007 54.027 52.037 -0.028 0.000 0.635 167 A CB -0.450 18.570 19.000 0.033 0.000 0.810 167 A HN 0.456 nan 8.150 nan 0.000 0.446 168 V N -0.502 119.344 119.914 -0.113 0.000 2.300 168 V HA -0.046 4.074 4.120 -0.001 0.000 0.241 168 V C 2.862 178.764 176.094 -0.320 0.000 1.034 168 V CA 1.603 63.779 62.300 -0.207 0.000 1.021 168 V CB -1.550 30.168 31.823 -0.176 0.000 0.662 168 V HN 0.549 nan 8.190 nan 0.000 0.458 169 G N -0.764 107.870 108.800 -0.277 0.000 2.507 169 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.221 169 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.221 169 G C 1.496 176.244 174.900 -0.254 0.000 1.119 169 G CA 1.111 46.042 45.100 -0.281 0.000 0.751 169 G HN 0.562 nan 8.290 nan 0.000 0.574 170 Q N -0.975 118.634 119.800 -0.318 0.000 2.079 170 Q HA 0.000 4.340 4.340 -0.001 0.000 0.200 170 Q C 2.483 178.271 176.000 -0.353 0.000 0.974 170 Q CA 1.016 56.514 55.803 -0.509 0.000 0.840 170 Q CB -0.213 28.141 28.738 -0.639 0.000 0.898 170 Q HN 0.435 nan 8.270 nan 0.000 0.430 171 L N -0.029 121.031 121.223 -0.271 0.000 2.131 171 L HA -0.084 4.256 4.340 -0.001 0.000 0.206 171 L C 2.050 178.719 176.870 -0.335 0.000 1.087 171 L CA 1.202 55.911 54.840 -0.218 0.000 0.767 171 L CB -0.406 41.575 42.059 -0.130 0.000 0.917 171 L HN -0.022 nan 8.230 nan 0.000 0.441 172 V N 0.230 119.848 119.914 -0.493 0.000 2.282 172 V HA -0.269 3.851 4.120 -0.001 0.000 0.249 172 V C 2.582 178.202 176.094 -0.790 0.000 1.057 172 V CA 1.951 63.821 62.300 -0.717 0.000 1.032 172 V CB -1.722 29.579 31.823 -0.869 0.000 0.645 172 V HN 0.612 nan 8.190 nan 0.000 0.447 173 G N -1.482 106.911 108.800 -0.678 0.000 2.443 173 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.219 173 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.219 173 G C 1.494 176.008 174.900 -0.643 0.000 1.131 173 G CA 0.544 45.083 45.100 -0.936 0.000 0.775 173 G HN 0.568 nan 8.290 nan 0.000 0.547 174 Q N -0.380 119.198 119.800 -0.371 0.000 2.137 174 Q HA 0.159 4.499 4.340 -0.001 0.000 0.198 174 Q C 2.600 178.476 176.000 -0.206 0.000 0.960 174 Q CA 0.466 56.165 55.803 -0.175 0.000 0.847 174 Q CB -0.140 28.567 28.738 -0.052 0.000 0.915 174 Q HN 0.424 nan 8.270 nan 0.000 0.448 175 L N 0.247 121.277 121.223 -0.321 0.000 2.093 175 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 175 L C 2.525 179.178 176.870 -0.363 0.000 1.085 175 L CA 0.841 55.522 54.840 -0.266 0.000 0.755 175 L CB -0.623 41.186 42.059 -0.416 0.000 0.904 175 L HN 0.188 nan 8.230 nan 0.000 0.435 176 A N 0.076 122.413 122.820 -0.805 0.000 1.858 176 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 176 A C 2.326 179.817 177.584 -0.156 0.000 1.190 176 A CA 1.456 53.183 52.037 -0.517 0.000 0.617 176 A CB -0.338 18.286 19.000 -0.628 0.000 0.827 176 A HN 0.164 nan 8.150 nan 0.000 0.443 177 K N -0.530 119.753 120.400 -0.196 0.000 2.103 177 K HA -0.091 4.229 4.320 -0.001 0.000 0.207 177 K C 1.942 178.547 176.600 0.007 0.000 1.048 177 K CA 1.625 57.864 56.287 -0.080 0.000 0.930 177 K CB -0.561 31.891 32.500 -0.080 0.000 0.716 177 K HN 0.614 nan 8.250 nan 0.000 0.444 178 M N -0.372 119.243 119.600 0.024 0.000 2.279 178 M HA -0.055 4.424 4.480 -0.001 0.000 0.264 178 M C 2.018 178.399 176.300 0.135 0.000 1.062 178 M CA 1.163 56.518 55.300 0.090 0.000 1.099 178 M CB -0.088 32.582 32.600 0.116 0.000 1.394 178 M HN 0.062 nan 8.290 nan 0.000 0.426 179 M N -0.576 119.119 119.600 0.159 0.000 2.494 179 M HA 0.142 4.621 4.480 -0.001 0.000 0.232 179 M C 0.640 177.027 176.300 0.146 0.000 1.137 179 M CA 0.304 55.717 55.300 0.189 0.000 1.012 179 M CB 0.227 33.005 32.600 0.295 0.000 1.567 179 M HN 0.441 nan 8.290 nan 0.000 0.486 180 G N 0.844 109.714 108.800 0.116 0.000 2.147 180 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.244 180 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.244 180 G C -0.145 174.829 174.900 0.124 0.000 1.005 180 G CA 0.055 45.219 45.100 0.107 0.000 0.713 180 G HN 0.524 nan 8.290 nan 0.000 0.515 181 C N -0.665 118.711 119.300 0.126 0.000 2.398 181 C HA 0.596 5.056 4.460 -0.001 0.000 0.364 181 C C 0.633 175.715 174.990 0.154 0.000 1.219 181 C CA -0.924 58.189 59.018 0.159 0.000 2.312 181 C CB 0.612 28.458 27.740 0.177 0.000 2.428 181 C HN 0.448 nan 8.230 nan 0.000 0.564 182 Y N 1.597 121.959 120.300 0.104 0.000 2.452 182 Y HA 0.502 5.052 4.550 -0.001 0.000 0.348 182 Y C -0.222 175.756 175.900 0.130 0.000 0.985 182 Y CA 0.030 58.194 58.100 0.108 0.000 1.214 182 Y CB 0.249 38.797 38.460 0.146 0.000 1.136 182 Y HN 0.493 nan 8.280 nan 0.000 0.523 183 V N 7.135 126.883 119.914 -0.277 0.000 2.483 183 V HA 0.559 4.679 4.120 -0.001 0.000 0.295 183 V C -0.696 175.241 176.094 -0.262 0.000 1.035 183 V CA -0.859 61.298 62.300 -0.237 0.000 0.896 183 V CB 1.583 33.117 31.823 -0.481 0.000 0.986 183 V HN 0.526 nan 8.190 nan 0.000 0.447 184 V N 3.019 122.951 119.914 0.029 0.000 2.686 184 V HA 0.863 4.983 4.120 -0.001 0.000 0.306 184 V C 0.356 176.670 176.094 0.367 0.000 1.065 184 V CA -0.188 62.210 62.300 0.163 0.000 0.894 184 V CB 1.915 33.754 31.823 0.026 0.000 1.004 184 V HN 1.016 nan 8.190 nan 0.000 0.424 185 G N 2.172 111.216 108.800 0.407 0.000 2.600 185 G HA2 0.802 4.761 3.960 -0.001 0.000 0.303 185 G HA3 0.802 4.761 3.960 -0.001 0.000 0.303 185 G C -0.698 174.208 174.900 0.009 0.000 1.253 185 G CA -0.365 44.893 45.100 0.263 0.000 0.974 185 G HN 0.952 nan 8.290 nan 0.000 0.483 186 S N -1.344 114.277 115.700 -0.132 0.000 2.542 186 S HA 0.895 5.365 4.470 -0.001 0.000 0.293 186 S C -0.365 174.230 174.600 -0.008 0.000 1.089 186 S CA -0.119 57.886 58.200 -0.325 0.000 0.961 186 S CB 1.996 64.930 63.200 -0.444 0.000 1.062 186 S HN 1.919 nan 8.310 nan 0.000 0.483 187 A N 0.887 123.721 122.820 0.024 0.000 2.569 187 A HA 0.867 5.187 4.320 -0.001 0.000 0.290 187 A C 0.428 177.888 177.584 -0.208 0.000 1.136 187 A CA -0.588 51.488 52.037 0.064 0.000 0.710 187 A CB 0.815 19.791 19.000 -0.039 0.000 1.303 187 A HN 1.522 nan 8.150 nan 0.000 0.413 188 G N -0.065 108.539 108.800 -0.326 0.000 3.448 188 G HA2 0.465 4.425 3.960 -0.001 0.000 0.261 188 G HA3 0.465 4.425 3.960 -0.001 0.000 0.261 188 G C 0.258 175.001 174.900 -0.261 0.000 1.173 188 G CA 0.851 45.608 45.100 -0.571 0.000 0.835 188 G HN 1.728 nan 8.290 nan 0.000 0.534 189 S N -1.881 113.722 115.700 -0.162 0.000 2.587 189 S HA 0.416 4.886 4.470 -0.001 0.000 0.269 189 S C 0.404 174.958 174.600 -0.075 0.000 1.154 189 S CA -0.730 57.410 58.200 -0.100 0.000 0.824 189 S CB 1.666 64.823 63.200 -0.072 0.000 1.118 189 S HN -0.172 nan 8.310 nan 0.000 0.462 190 K N 0.773 121.140 120.400 -0.055 0.000 2.147 190 K HA -0.013 4.306 4.320 -0.001 0.000 0.205 190 K C 1.488 178.060 176.600 -0.048 0.000 1.049 190 K CA 1.742 58.004 56.287 -0.043 0.000 0.936 190 K CB -0.541 31.940 32.500 -0.032 0.000 0.722 190 K HN 0.686 nan 8.250 nan 0.000 0.446 191 E N 0.691 120.861 120.200 -0.050 0.000 2.028 191 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 191 E C 1.983 178.547 176.600 -0.060 0.000 0.988 191 E CA 1.383 57.752 56.400 -0.052 0.000 0.799 191 E CB -0.127 29.545 29.700 -0.046 0.000 0.755 191 E HN 0.176 nan 8.360 nan 0.000 0.447 192 K N -0.008 120.358 120.400 -0.057 0.000 2.097 192 K HA -0.067 4.253 4.320 -0.001 0.000 0.206 192 K C 1.895 178.452 176.600 -0.073 0.000 1.049 192 K CA 1.022 57.275 56.287 -0.056 0.000 0.933 192 K CB -0.148 32.322 32.500 -0.050 0.000 0.717 192 K HN -0.039 nan 8.250 nan 0.000 0.442 193 V N 1.665 121.535 119.914 -0.074 0.000 3.141 193 V HA -0.167 3.953 4.120 -0.001 0.000 0.265 193 V C 1.048 177.098 176.094 -0.074 0.000 1.126 193 V CA 1.502 63.758 62.300 -0.074 0.000 1.141 193 V CB -0.350 31.444 31.823 -0.049 0.000 0.743 193 V HN 0.285 nan 8.190 nan 0.000 0.492 194 D N -0.367 119.988 120.400 -0.075 0.000 2.324 194 D HA 0.087 4.726 4.640 -0.001 0.000 0.212 194 D C 2.146 178.377 176.300 -0.115 0.000 0.984 194 D CA 0.435 54.388 54.000 -0.079 0.000 0.885 194 D CB 0.179 40.939 40.800 -0.067 0.000 0.996 194 D HN 0.319 nan 8.370 nan 0.000 0.505 195 L N 0.763 121.907 121.223 -0.131 0.000 2.043 195 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 195 L C 2.453 179.194 176.870 -0.216 0.000 1.075 195 L CA 0.916 55.633 54.840 -0.206 0.000 0.752 195 L CB -0.616 41.366 42.059 -0.129 0.000 0.891 195 L HN 0.027 nan 8.230 nan 0.000 0.432 196 L N -0.478 120.653 121.223 -0.153 0.000 2.187 196 L HA -0.216 4.124 4.340 -0.001 0.000 0.213 196 L C 2.402 179.140 176.870 -0.220 0.000 1.100 196 L CA 1.385 56.001 54.840 -0.374 0.000 0.765 196 L CB -0.430 41.259 42.059 -0.618 0.000 0.904 196 L HN 0.270 nan 8.230 nan 0.000 0.437 197 K N -0.873 119.459 120.400 -0.114 0.000 2.287 197 K HA -0.005 4.314 4.320 -0.001 0.000 0.199 197 K C 2.142 178.701 176.600 -0.069 0.000 1.061 197 K CA 1.043 57.307 56.287 -0.040 0.000 0.976 197 K CB 0.229 32.716 32.500 -0.022 0.000 0.898 197 K HN 0.286 nan 8.250 nan 0.000 0.492 198 T N -0.936 113.544 114.554 -0.123 0.000 2.985 198 T HA 0.004 4.354 4.350 -0.001 0.000 0.266 198 T C 1.821 176.397 174.700 -0.206 0.000 1.076 198 T CA 0.991 63.010 62.100 -0.136 0.000 1.135 198 T CB 0.160 68.948 68.868 -0.133 0.000 0.890 198 T HN -0.102 nan 8.240 nan 0.000 0.480 199 K N -0.487 119.696 120.400 -0.362 0.000 2.344 199 K HA 0.414 4.733 4.320 -0.001 0.000 0.200 199 K C 1.148 177.479 176.600 -0.447 0.000 1.132 199 K CA 0.109 56.066 56.287 -0.551 0.000 0.935 199 K CB -0.021 31.862 32.500 -1.028 0.000 1.089 199 K HN 0.332 nan 8.250 nan 0.000 0.496 200 F N -0.270 119.646 119.950 -0.056 0.000 2.656 200 F HA 0.339 4.866 4.527 -0.001 0.000 0.291 200 F C 1.441 177.346 175.800 0.176 0.000 1.122 200 F CA 0.470 58.499 58.000 0.048 0.000 1.427 200 F CB 0.204 39.171 39.000 -0.056 0.000 1.125 200 F HN 0.234 nan 8.300 nan 0.000 0.583 201 G N 0.251 109.204 108.800 0.255 0.000 2.159 201 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.256 201 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.256 201 G C 0.348 175.407 174.900 0.264 0.000 0.977 201 G CA -0.467 44.750 45.100 0.195 0.000 0.652 201 G HN 0.277 nan 8.290 nan 0.000 0.531 202 F N 1.051 121.002 119.950 0.001 0.000 2.623 202 F HA 0.106 4.633 4.527 -0.001 0.000 0.386 202 F C 1.684 177.410 175.800 -0.124 0.000 1.068 202 F CA 0.294 58.253 58.000 -0.068 0.000 1.265 202 F CB 0.368 39.338 39.000 -0.050 0.000 1.026 202 F HN 0.107 nan 8.300 nan 0.000 0.568 203 D N 0.646 120.984 120.400 -0.104 0.000 2.311 203 D HA -0.133 4.507 4.640 -0.001 0.000 0.212 203 D C 0.168 176.361 176.300 -0.178 0.000 0.972 203 D CA 1.360 55.201 54.000 -0.265 0.000 0.887 203 D CB 0.135 40.449 40.800 -0.810 0.000 0.915 203 D HN 0.381 nan 8.370 nan 0.000 0.497 204 D N -1.959 118.392 120.400 -0.081 0.000 2.725 204 D HA 0.587 5.227 4.640 -0.001 0.000 0.292 204 D C -1.715 174.646 176.300 0.102 0.000 1.288 204 D CA -0.529 53.477 54.000 0.010 0.000 0.784 204 D CB 1.516 42.307 40.800 -0.014 0.000 1.308 204 D HN -0.063 nan 8.370 nan 0.000 0.429 205 A N 0.263 123.159 122.820 0.128 0.000 2.597 205 A HA 0.708 5.028 4.320 -0.001 0.000 0.292 205 A C -1.876 175.836 177.584 0.213 0.000 1.057 205 A CA -0.703 51.408 52.037 0.122 0.000 0.674 205 A CB 0.945 19.956 19.000 0.019 0.000 1.278 205 A HN 0.593 nan 8.150 nan 0.000 0.416 206 F N -0.621 119.393 119.950 0.106 0.000 2.686 206 F HA 0.693 5.219 4.527 -0.001 0.000 0.311 206 F C -0.786 175.076 175.800 0.104 0.000 1.128 206 F CA -0.927 57.125 58.000 0.086 0.000 0.946 206 F CB 1.562 40.616 39.000 0.090 0.000 1.336 206 F HN 0.571 nan 8.300 nan 0.000 0.457 207 N N 1.396 120.239 118.700 0.239 0.000 2.462 207 N HA 0.169 4.909 4.740 -0.001 0.000 0.242 207 N C 0.301 175.921 175.510 0.184 0.000 1.010 207 N CA -0.768 52.319 53.050 0.061 0.000 0.939 207 N CB 0.514 39.003 38.487 0.003 0.000 1.127 207 N HN 0.810 nan 8.380 nan 0.000 0.509 208 Y N 3.146 123.539 120.300 0.154 0.000 2.680 208 Y HA 0.111 4.661 4.550 -0.001 0.000 0.303 208 Y C 1.100 177.106 175.900 0.178 0.000 1.166 208 Y CA 0.267 58.533 58.100 0.277 0.000 1.344 208 Y CB -0.008 38.580 38.460 0.214 0.000 1.002 208 Y HN 0.359 nan 8.280 nan 0.000 0.537 209 K N 1.196 121.495 120.400 -0.168 0.000 2.244 209 K HA -0.022 4.298 4.320 -0.001 0.000 0.200 209 K C 0.747 177.352 176.600 0.008 0.000 1.052 209 K CA 0.971 57.208 56.287 -0.083 0.000 0.980 209 K CB 0.085 32.464 32.500 -0.202 0.000 0.838 209 K HN 0.676 nan 8.250 nan 0.000 0.481 210 E N 1.634 121.842 120.200 0.014 0.000 2.354 210 E HA 0.125 4.475 4.350 -0.001 0.000 0.252 210 E C -0.918 175.721 176.600 0.064 0.000 1.330 210 E CA -0.058 56.361 56.400 0.032 0.000 1.658 210 E CB 0.181 29.889 29.700 0.013 0.000 1.460 210 E HN -0.106 nan 8.360 nan 0.000 0.435 211 E N 0.313 120.567 120.200 0.089 0.000 2.649 211 E HA 0.162 4.511 4.350 -0.001 0.000 0.310 211 E C -1.176 175.471 176.600 0.079 0.000 1.036 211 E CA -0.245 56.208 56.400 0.089 0.000 0.772 211 E CB 1.111 30.915 29.700 0.174 0.000 1.513 211 E HN 0.089 nan 8.360 nan 0.000 0.384 212 S N 3.095 118.821 115.700 0.043 0.000 2.582 212 S HA 0.141 4.611 4.470 -0.001 0.000 0.249 212 S C -0.176 174.432 174.600 0.013 0.000 1.072 212 S CA -0.164 58.058 58.200 0.036 0.000 1.115 212 S CB 0.009 63.226 63.200 0.027 0.000 0.790 212 S HN 0.450 nan 8.310 nan 0.000 0.459 213 D N 0.736 121.136 120.400 -0.001 0.000 3.094 213 D HA 0.342 4.981 4.640 -0.001 0.000 0.267 213 D C 1.562 177.834 176.300 -0.047 0.000 1.542 213 D CA -0.275 53.702 54.000 -0.038 0.000 1.157 213 D CB -0.158 40.596 40.800 -0.076 0.000 1.098 213 D HN 0.100 nan 8.370 nan 0.000 0.340 214 L N -0.636 120.538 121.223 -0.081 0.000 3.419 214 L HA -0.410 3.929 4.340 -0.001 0.000 0.211 214 L C 1.950 178.742 176.870 -0.129 0.000 4.425 214 L CA 2.131 56.918 54.840 -0.088 0.000 0.584 214 L CB -1.576 40.495 42.059 0.019 0.000 3.534 214 L HN 0.171 nan 8.230 nan 0.000 0.751 215 T N -0.466 114.036 114.554 -0.087 0.000 2.708 215 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 215 T C 1.557 176.194 174.700 -0.105 0.000 1.037 215 T CA 1.788 63.834 62.100 -0.090 0.000 1.146 215 T CB -0.245 68.588 68.868 -0.059 0.000 0.865 215 T HN 0.599 nan 8.240 nan 0.000 0.435 216 A N 0.977 123.736 122.820 -0.101 0.000 2.066 216 A HA 0.364 4.683 4.320 -0.001 0.000 0.218 216 A C 2.521 180.007 177.584 -0.165 0.000 1.157 216 A CA 1.412 53.387 52.037 -0.104 0.000 0.670 216 A CB -0.757 18.197 19.000 -0.077 0.000 0.804 216 A HN 0.483 nan 8.150 nan 0.000 0.453 217 A N -0.252 122.406 122.820 -0.269 0.000 1.873 217 A HA 0.020 4.339 4.320 -0.001 0.000 0.215 217 A C 1.914 179.190 177.584 -0.513 0.000 1.186 217 A CA 1.534 53.262 52.037 -0.515 0.000 0.616 217 A CB -0.490 17.965 19.000 -0.908 0.000 0.823 217 A HN 0.364 nan 8.150 nan 0.000 0.442 218 L N -0.055 120.945 121.223 -0.372 0.000 2.083 218 L HA -0.097 4.242 4.340 -0.001 0.000 0.209 218 L C 2.308 179.195 176.870 0.028 0.000 1.083 218 L CA 1.611 56.374 54.840 -0.129 0.000 0.752 218 L CB -0.915 41.045 42.059 -0.166 0.000 0.899 218 L HN 0.292 nan 8.230 nan 0.000 0.433 219 K N -0.686 119.687 120.400 -0.044 0.000 2.097 219 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 219 K C 2.181 178.778 176.600 -0.005 0.000 1.049 219 K CA 0.788 57.071 56.287 -0.007 0.000 0.933 219 K CB -0.104 32.375 32.500 -0.035 0.000 0.717 219 K HN 0.276 nan 8.250 nan 0.000 0.442 220 R N 0.511 120.977 120.500 -0.057 0.000 2.057 220 R HA -0.089 4.250 4.340 -0.001 0.000 0.229 220 R C 2.298 178.570 176.300 -0.046 0.000 1.136 220 R CA 1.668 57.734 56.100 -0.055 0.000 0.952 220 R CB -0.311 29.936 30.300 -0.088 0.000 0.848 220 R HN 0.182 nan 8.270 nan 0.000 0.430 221 C N -0.094 119.152 119.300 -0.089 0.000 2.432 221 C HA 0.023 4.482 4.460 -0.001 0.000 0.280 221 C C 0.916 175.726 174.990 -0.300 0.000 1.353 221 C CA 0.095 59.010 59.018 -0.171 0.000 1.766 221 C CB -0.881 26.707 27.740 -0.253 0.000 1.924 221 C HN 0.270 nan 8.230 nan 0.000 0.509 222 F N 0.812 120.794 119.950 0.054 0.000 2.366 222 F HA 0.309 4.836 4.527 -0.000 0.000 0.357 222 F C -1.660 174.112 175.800 -0.047 0.000 1.107 222 F CA -1.762 56.243 58.000 0.008 0.000 1.208 222 F CB 0.447 39.455 39.000 0.014 0.000 1.464 222 F HN -0.001 nan 8.300 nan 0.000 0.501 223 P HA -0.119 nan 4.420 nan 0.000 0.219 223 P C 0.512 177.824 177.300 0.020 0.000 1.146 223 P CA 1.350 64.461 63.100 0.018 0.000 0.808 223 P CB 0.213 31.897 31.700 -0.027 0.000 0.779 224 N N -1.362 117.356 118.700 0.030 0.000 2.235 224 N HA 0.306 5.046 4.740 -0.001 0.000 0.209 224 N C 0.538 176.062 175.510 0.024 0.000 1.122 224 N CA 0.550 53.610 53.050 0.015 0.000 0.845 224 N CB 0.317 38.798 38.487 -0.011 0.000 1.004 224 N HN 0.043 nan 8.380 nan 0.000 0.499 225 G N 0.584 109.414 108.800 0.049 0.000 2.828 225 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.463 225 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.463 225 G C -0.612 174.142 174.900 -0.243 0.000 1.394 225 G CA -0.702 44.358 45.100 -0.066 0.000 0.862 225 G HN 0.131 nan 8.290 nan 0.000 0.540 226 I N 0.837 121.170 120.570 -0.395 0.000 2.377 226 I HA 0.352 4.521 4.170 -0.001 0.000 0.293 226 I C 0.368 176.370 176.117 -0.193 0.000 0.987 226 I CA -0.843 60.150 61.300 -0.512 0.000 1.185 226 I CB 1.718 39.336 38.000 -0.636 0.000 1.341 226 I HN 0.525 nan 8.210 nan 0.000 0.455 227 D N 4.826 125.173 120.400 -0.090 0.000 2.490 227 D HA 0.286 4.926 4.640 -0.001 0.000 0.244 227 D C 0.429 176.748 176.300 0.032 0.000 0.979 227 D CA 1.148 55.144 54.000 -0.007 0.000 0.924 227 D CB 0.738 41.558 40.800 0.033 0.000 1.075 227 D HN 0.296 nan 8.370 nan 0.000 0.488 228 I N 0.565 121.184 120.570 0.082 0.000 2.441 228 I HA 0.193 4.362 4.170 -0.001 0.000 0.295 228 I C -1.186 175.080 176.117 0.249 0.000 0.994 228 I CA -1.014 60.369 61.300 0.139 0.000 1.144 228 I CB 2.095 40.202 38.000 0.178 0.000 1.314 228 I HN -0.151 nan 8.210 nan 0.000 0.445 229 Y N 7.194 127.541 120.300 0.079 0.000 2.326 229 Y HA 0.409 4.958 4.550 -0.001 0.000 0.329 229 Y C -1.601 174.350 175.900 0.086 0.000 0.973 229 Y CA -1.970 56.209 58.100 0.131 0.000 1.162 229 Y CB 1.260 39.799 38.460 0.132 0.000 1.147 229 Y HN 0.422 nan 8.280 nan 0.000 0.456 230 F N 6.553 126.430 119.950 -0.122 0.000 2.368 230 F HA 0.313 4.840 4.527 -0.000 0.000 0.362 230 F C -0.020 175.406 175.800 -0.622 0.000 1.137 230 F CA -0.597 57.247 58.000 -0.261 0.000 1.161 230 F CB 0.378 39.305 39.000 -0.121 0.000 1.265 230 F HN 0.608 nan 8.300 nan 0.000 0.530 231 E N 4.413 124.108 120.200 -0.841 0.000 2.105 231 E HA 0.153 4.503 4.350 -0.001 0.000 0.285 231 E C -0.446 176.001 176.600 -0.256 0.000 1.055 231 E CA 0.143 56.046 56.400 -0.828 0.000 0.843 231 E CB 0.352 29.531 29.700 -0.868 0.000 1.067 231 E HN 0.584 nan 8.360 nan 0.000 0.398 232 N N 3.126 121.759 118.700 -0.111 0.000 2.317 232 N HA 0.020 4.760 4.740 -0.001 0.000 0.199 232 N C 1.120 176.594 175.510 -0.060 0.000 1.145 232 N CA 1.120 54.155 53.050 -0.025 0.000 0.882 232 N CB 0.768 39.275 38.487 0.032 0.000 1.113 232 N HN 0.456 nan 8.380 nan 0.000 0.486 233 V N -2.667 117.216 119.914 -0.053 0.000 2.788 233 V HA 0.533 4.653 4.120 -0.001 0.000 0.241 233 V C 1.223 177.267 176.094 -0.084 0.000 1.083 233 V CA 0.858 63.107 62.300 -0.085 0.000 1.103 233 V CB -0.487 31.274 31.823 -0.103 0.000 0.800 233 V HN 0.247 nan 8.190 nan 0.000 0.476 234 G N -0.396 108.405 108.800 0.001 0.000 2.615 234 G HA2 0.308 4.268 3.960 -0.001 0.000 0.218 234 G HA3 0.308 4.268 3.960 -0.001 0.000 0.218 234 G C 0.825 175.737 174.900 0.020 0.000 1.339 234 G CA 0.080 45.183 45.100 0.005 0.000 0.884 234 G HN 2.046 nan 8.290 nan 0.000 0.559 235 G N -0.235 108.565 108.800 0.001 0.000 2.685 235 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.329 235 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.329 235 G C 1.370 176.273 174.900 0.004 0.000 1.271 235 G CA 1.845 46.944 45.100 -0.003 0.000 1.003 235 G HN 1.675 nan 8.290 nan 0.000 0.549 236 K N -0.340 120.057 120.400 -0.005 0.000 2.280 236 K HA 0.028 4.348 4.320 -0.001 0.000 0.202 236 K C 2.617 179.221 176.600 0.007 0.000 1.047 236 K CA 1.927 58.207 56.287 -0.012 0.000 0.942 236 K CB -0.173 32.325 32.500 -0.003 0.000 0.739 236 K HN 0.398 nan 8.250 nan 0.000 0.457 237 M N 0.424 120.044 119.600 0.033 0.000 2.288 237 M HA -0.041 4.439 4.480 -0.001 0.000 0.266 237 M C 1.621 177.939 176.300 0.029 0.000 1.072 237 M CA 1.066 56.400 55.300 0.056 0.000 1.132 237 M CB -0.148 32.508 32.600 0.093 0.000 1.386 237 M HN 0.157 nan 8.290 nan 0.000 0.432 238 L N 0.336 121.604 121.223 0.076 0.000 2.027 238 L HA -0.162 4.178 4.340 -0.001 0.000 0.206 238 L C 1.713 178.586 176.870 0.005 0.000 1.074 238 L CA 2.018 56.911 54.840 0.089 0.000 0.745 238 L CB -1.100 41.034 42.059 0.125 0.000 0.898 238 L HN 0.277 nan 8.230 nan 0.000 0.433 239 D N -0.150 120.247 120.400 -0.005 0.000 2.133 239 D HA -0.202 4.438 4.640 -0.001 0.000 0.195 239 D C 2.134 178.406 176.300 -0.046 0.000 0.997 239 D CA 1.620 55.606 54.000 -0.023 0.000 0.840 239 D CB -0.099 40.679 40.800 -0.037 0.000 0.947 239 D HN 0.508 nan 8.370 nan 0.000 0.452 240 A N 0.288 123.071 122.820 -0.061 0.000 1.969 240 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 240 A C 2.522 180.021 177.584 -0.141 0.000 1.169 240 A CA 0.874 52.858 52.037 -0.087 0.000 0.635 240 A CB -0.453 18.500 19.000 -0.078 0.000 0.810 240 A HN 0.147 nan 8.150 nan 0.000 0.445 241 V N -0.352 119.447 119.914 -0.193 0.000 2.323 241 V HA -0.157 3.963 4.120 -0.001 0.000 0.244 241 V C 2.412 178.408 176.094 -0.163 0.000 1.041 241 V CA 1.473 63.605 62.300 -0.281 0.000 1.025 241 V CB -0.618 30.893 31.823 -0.520 0.000 0.656 241 V HN 0.460 nan 8.190 nan 0.000 0.451 242 L N 0.156 121.322 121.223 -0.094 0.000 2.127 242 L HA -0.131 4.208 4.340 -0.001 0.000 0.211 242 L C 2.200 179.035 176.870 -0.058 0.000 1.089 242 L CA 1.761 56.567 54.840 -0.057 0.000 0.757 242 L CB -0.863 41.176 42.059 -0.034 0.000 0.899 242 L HN 0.218 nan 8.230 nan 0.000 0.434 243 V N -1.309 118.569 119.914 -0.060 0.000 3.461 243 V HA -0.061 4.058 4.120 -0.001 0.000 0.267 243 V C 1.440 177.499 176.094 -0.058 0.000 1.186 243 V CA 0.870 63.145 62.300 -0.042 0.000 1.154 243 V CB -0.724 31.078 31.823 -0.034 0.000 0.802 243 V HN 0.456 nan 8.190 nan 0.000 0.474 244 N N -1.399 117.243 118.700 -0.096 0.000 2.227 244 N HA 0.218 4.958 4.740 -0.001 0.000 0.196 244 N C 0.622 176.053 175.510 -0.133 0.000 1.142 244 N CA -0.081 52.900 53.050 -0.115 0.000 0.887 244 N CB 0.209 38.600 38.487 -0.161 0.000 1.022 244 N HN 0.189 nan 8.380 nan 0.000 0.500 245 M N 1.017 120.546 119.600 -0.118 0.000 2.252 245 M HA 0.033 4.513 4.480 -0.001 0.000 0.321 245 M C 0.019 176.271 176.300 -0.080 0.000 1.070 245 M CA 0.533 55.772 55.300 -0.103 0.000 1.143 245 M CB 0.125 32.684 32.600 -0.068 0.000 1.498 245 M HN 0.108 nan 8.290 nan 0.000 0.445 246 N N 1.397 120.050 118.700 -0.079 0.000 2.482 246 N HA 0.391 5.130 4.740 -0.001 0.000 0.279 246 N C -0.241 175.220 175.510 -0.081 0.000 1.182 246 N CA -0.448 52.562 53.050 -0.065 0.000 0.969 246 N CB 0.717 39.174 38.487 -0.049 0.000 1.201 246 N HN 0.536 nan 8.380 nan 0.000 0.523 247 M N 1.872 121.403 119.600 -0.115 0.000 2.260 247 M HA -0.070 4.410 4.480 -0.001 0.000 0.348 247 M C 0.086 176.247 176.300 -0.232 0.000 1.342 247 M CA 0.860 55.996 55.300 -0.274 0.000 1.040 247 M CB -0.452 31.962 32.600 -0.311 0.000 1.810 247 M HN 0.574 nan 8.290 nan 0.000 0.453 248 H N -0.936 118.133 119.070 -0.002 0.000 2.958 248 H HA -0.135 4.421 4.556 -0.001 0.000 0.274 248 H C 0.674 175.994 175.328 -0.014 0.000 1.184 248 H CA 0.896 56.939 56.048 -0.009 0.000 1.143 248 H CB -2.166 27.590 29.762 -0.009 0.000 1.297 248 H HN 0.883 nan 8.280 nan 0.000 0.356 249 G N 0.757 109.574 108.800 0.028 0.000 2.403 249 G HA2 0.417 4.376 3.960 -0.001 0.000 0.259 249 G HA3 0.417 4.376 3.960 -0.001 0.000 0.259 249 G C 0.202 175.113 174.900 0.018 0.000 1.244 249 G CA -0.628 44.481 45.100 0.016 0.000 0.849 249 G HN 0.166 nan 8.290 nan 0.000 0.532 250 R N 0.973 121.483 120.500 0.016 0.000 2.460 250 R HA 0.529 4.869 4.340 -0.001 0.000 0.303 250 R C -0.259 176.049 176.300 0.013 0.000 0.968 250 R CA -0.478 55.621 56.100 -0.002 0.000 0.889 250 R CB 2.030 32.308 30.300 -0.037 0.000 1.123 250 R HN 0.410 nan 8.270 nan 0.000 0.455 251 I N 1.818 122.390 120.570 0.004 0.000 2.406 251 I HA 0.424 4.594 4.170 -0.001 0.000 0.290 251 I C -0.344 175.712 176.117 -0.102 0.000 0.999 251 I CA -0.850 60.454 61.300 0.006 0.000 1.124 251 I CB 2.072 40.123 38.000 0.085 0.000 1.289 251 I HN 0.639 nan 8.210 nan 0.000 0.441 252 A N 6.987 129.668 122.820 -0.231 0.000 2.256 252 A HA 0.643 4.962 4.320 -0.001 0.000 0.317 252 A C -0.554 176.880 177.584 -0.249 0.000 1.318 252 A CA -0.438 51.437 52.037 -0.270 0.000 0.894 252 A CB 0.700 19.396 19.000 -0.507 0.000 1.165 252 A HN 0.454 nan 8.150 nan 0.000 0.525 253 V N 2.800 122.676 119.914 -0.064 0.000 2.364 253 V HA 0.159 4.279 4.120 -0.001 0.000 0.272 253 V C 0.848 176.819 176.094 -0.205 0.000 1.036 253 V CA -0.165 62.054 62.300 -0.135 0.000 0.880 253 V CB 0.721 32.493 31.823 -0.086 0.000 0.991 253 V HN 1.127 nan 8.190 nan 0.000 0.460 254 C N 3.664 122.783 119.300 -0.301 0.000 2.464 254 C HA 0.706 5.166 4.460 -0.001 0.000 0.348 254 C C 1.025 175.859 174.990 -0.260 0.000 1.367 254 C CA 0.748 59.474 59.018 -0.488 0.000 2.012 254 C CB -0.226 27.383 27.740 -0.218 0.000 2.434 254 C HN 0.957 nan 8.230 nan 0.000 0.536 255 G N -0.098 108.629 108.800 -0.121 0.000 2.559 255 G HA2 0.543 4.502 3.960 -0.001 0.000 0.291 255 G HA3 0.543 4.502 3.960 -0.001 0.000 0.291 255 G C -1.377 173.465 174.900 -0.096 0.000 1.424 255 G CA -0.448 44.644 45.100 -0.013 0.000 0.786 255 G HN 0.163 nan 8.290 nan 0.000 0.485 256 M N 2.130 121.594 119.600 -0.227 0.000 2.400 256 M HA 0.209 4.689 4.480 -0.001 0.000 0.241 256 M C 1.255 177.111 176.300 -0.739 0.000 1.158 256 M CA -0.263 54.833 55.300 -0.342 0.000 0.613 256 M CB 1.041 33.500 32.600 -0.234 0.000 1.615 256 M HN 0.662 nan 8.290 nan 0.000 0.371 257 I N -1.437 118.785 120.570 -0.581 0.000 2.454 257 I HA -0.139 4.031 4.170 -0.001 0.000 0.254 257 I C 2.006 177.884 176.117 -0.398 0.000 1.156 257 I CA 1.847 62.767 61.300 -0.634 0.000 1.433 257 I CB -0.297 37.660 38.000 -0.072 0.000 1.082 257 I HN 0.575 nan 8.210 nan 0.000 0.432 258 S N 0.123 115.676 115.700 -0.244 0.000 2.595 258 S HA -0.030 4.440 4.470 -0.001 0.000 0.235 258 S C 1.693 176.215 174.600 -0.129 0.000 0.974 258 S CA 0.437 58.575 58.200 -0.104 0.000 0.942 258 S CB -0.208 62.957 63.200 -0.057 0.000 0.766 258 S HN 0.595 nan 8.310 nan 0.000 0.536 259 Q N -0.417 119.228 119.800 -0.258 0.000 2.353 259 Q HA 0.270 4.610 4.340 -0.001 0.000 0.240 259 Q C 1.238 177.164 176.000 -0.123 0.000 0.868 259 Q CA 0.295 55.992 55.803 -0.177 0.000 0.944 259 Q CB -0.485 28.150 28.738 -0.171 0.000 1.104 259 Q HN 0.770 nan 8.270 nan 0.000 0.531 260 Y N 1.526 121.744 120.300 -0.137 0.000 2.207 260 Y HA -0.138 4.412 4.550 -0.001 0.000 0.287 260 Y C 1.718 177.432 175.900 -0.310 0.000 1.156 260 Y CA 0.669 58.649 58.100 -0.201 0.000 1.182 260 Y CB 0.138 38.474 38.460 -0.208 0.000 0.979 260 Y HN 0.200 nan 8.280 nan 0.000 0.521 261 N N 0.177 118.710 118.700 -0.278 0.000 2.336 261 N HA 0.063 4.803 4.740 -0.001 0.000 0.189 261 N C -0.520 174.756 175.510 -0.389 0.000 1.113 261 N CA 0.291 52.995 53.050 -0.576 0.000 0.858 261 N CB 0.323 37.943 38.487 -1.445 0.000 0.970 261 N HN 0.108 nan 8.380 nan 0.000 0.471 262 L N 1.377 122.479 121.223 -0.202 0.000 2.326 262 L HA 0.139 4.479 4.340 -0.001 0.000 0.278 262 L C 1.389 178.207 176.870 -0.088 0.000 1.092 262 L CA 0.132 54.909 54.840 -0.106 0.000 0.810 262 L CB 1.217 43.241 42.059 -0.058 0.000 1.153 262 L HN -0.085 nan 8.230 nan 0.000 0.439 263 E N 0.963 121.125 120.200 -0.064 0.000 2.072 263 E HA -0.003 4.347 4.350 -0.001 0.000 0.190 263 E C -0.022 176.555 176.600 -0.038 0.000 0.982 263 E CA 1.149 57.518 56.400 -0.052 0.000 0.803 263 E CB 0.003 29.684 29.700 -0.032 0.000 0.755 263 E HN 0.404 nan 8.360 nan 0.000 0.453 264 N N 1.104 119.789 118.700 -0.025 0.000 2.399 264 N HA 0.158 4.898 4.740 -0.001 0.000 0.284 264 N C -0.873 174.629 175.510 -0.014 0.000 1.025 264 N CA -0.291 52.748 53.050 -0.017 0.000 0.885 264 N CB 1.653 40.136 38.487 -0.007 0.000 1.339 264 N HN 0.041 nan 8.380 nan 0.000 0.487 265 Q N 0.938 120.729 119.800 -0.015 0.000 2.443 265 Q HA 0.139 4.479 4.340 -0.001 0.000 0.232 265 Q C -0.232 175.767 176.000 -0.001 0.000 1.026 265 Q CA 0.079 55.873 55.803 -0.014 0.000 0.924 265 Q CB 1.231 29.959 28.738 -0.018 0.000 1.256 265 Q HN 0.417 nan 8.270 nan 0.000 0.519 266 E N -0.315 119.883 120.200 -0.003 0.000 2.319 266 E HA 0.355 4.704 4.350 -0.001 0.000 0.268 266 E C -0.256 176.357 176.600 0.023 0.000 1.050 266 E CA -0.439 55.966 56.400 0.008 0.000 0.878 266 E CB 0.863 30.559 29.700 -0.006 0.000 1.066 266 E HN 0.620 nan 8.360 nan 0.000 0.406 267 G N 0.496 109.329 108.800 0.055 0.000 2.425 267 G HA2 0.425 4.384 3.960 -0.001 0.000 0.302 267 G HA3 0.425 4.384 3.960 -0.001 0.000 0.302 267 G C -0.837 174.139 174.900 0.126 0.000 1.159 267 G CA -0.468 44.699 45.100 0.112 0.000 0.865 267 G HN 0.305 nan 8.290 nan 0.000 0.515 268 V N 2.068 122.069 119.914 0.146 0.000 2.384 268 V HA 0.243 4.363 4.120 -0.001 0.000 0.287 268 V C 0.143 176.376 176.094 0.231 0.000 1.020 268 V CA -0.528 61.851 62.300 0.132 0.000 0.850 268 V CB 1.264 33.122 31.823 0.059 0.000 0.987 268 V HN 0.849 nan 8.190 nan 0.000 0.436 269 H N 1.942 121.006 119.070 -0.010 0.000 2.553 269 H HA 0.164 4.719 4.556 -0.000 0.000 0.276 269 H C 1.443 176.759 175.328 -0.020 0.000 0.979 269 H CA 0.701 56.741 56.048 -0.012 0.000 1.268 269 H CB 0.147 29.906 29.762 -0.005 0.000 1.450 269 H HN 0.591 nan 8.280 nan 0.000 0.527 270 N N 0.606 119.366 118.700 0.099 0.000 2.313 270 N HA -0.005 4.734 4.740 -0.001 0.000 0.207 270 N C 0.661 176.155 175.510 -0.027 0.000 1.141 270 N CA -0.155 52.910 53.050 0.026 0.000 0.830 270 N CB 0.363 38.857 38.487 0.012 0.000 1.008 270 N HN 0.006 nan 8.380 nan 0.000 0.481 271 L N 0.934 122.142 121.223 -0.025 0.000 2.456 271 L HA -0.081 4.259 4.340 -0.001 0.000 0.224 271 L C 2.357 179.151 176.870 -0.127 0.000 1.148 271 L CA 1.251 56.056 54.840 -0.058 0.000 0.825 271 L CB -0.611 41.428 42.059 -0.035 0.000 0.937 271 L HN 0.204 nan 8.230 nan 0.000 0.450 272 S N -1.914 113.687 115.700 -0.166 0.000 2.453 272 S HA -0.113 4.356 4.470 -0.001 0.000 0.231 272 S C 1.645 175.872 174.600 -0.621 0.000 1.005 272 S CA 0.952 58.962 58.200 -0.317 0.000 0.949 272 S CB -0.646 62.412 63.200 -0.237 0.000 0.774 272 S HN 0.470 nan 8.310 nan 0.000 0.510 273 N N 2.280 120.725 118.700 -0.426 0.000 2.520 273 N HA 0.090 4.830 4.740 -0.001 0.000 0.185 273 N C 1.617 176.943 175.510 -0.307 0.000 1.068 273 N CA 1.101 53.903 53.050 -0.414 0.000 0.911 273 N CB -0.634 37.775 38.487 -0.130 0.000 0.961 273 N HN 0.832 nan 8.380 nan 0.000 0.446 274 I N -2.366 118.054 120.570 -0.249 0.000 2.546 274 I HA -0.066 4.104 4.170 -0.001 0.000 0.255 274 I C 1.489 177.517 176.117 -0.149 0.000 1.163 274 I CA 0.903 62.115 61.300 -0.147 0.000 1.457 274 I CB -0.186 37.758 38.000 -0.095 0.000 1.092 274 I HN -0.021 nan 8.210 nan 0.000 0.434 275 I N 0.980 121.405 120.570 -0.243 0.000 2.113 275 I HA -0.292 3.877 4.170 -0.001 0.000 0.238 275 I C 2.637 178.769 176.117 0.024 0.000 1.070 275 I CA 2.010 63.236 61.300 -0.124 0.000 1.332 275 I CB -0.744 37.156 38.000 -0.168 0.000 1.044 275 I HN 0.177 nan 8.210 nan 0.000 0.402 276 Y N 0.750 121.031 120.300 -0.033 0.000 2.165 276 Y HA -0.227 4.323 4.550 -0.001 0.000 0.286 276 Y C 2.264 178.120 175.900 -0.074 0.000 1.155 276 Y CA 0.838 58.911 58.100 -0.044 0.000 1.164 276 Y CB -0.302 38.133 38.460 -0.040 0.000 0.978 276 Y HN 0.086 nan 8.280 nan 0.000 0.513 277 K N 0.338 120.774 120.400 0.061 0.000 2.358 277 K HA 0.076 4.396 4.320 -0.001 0.000 0.197 277 K C -0.299 176.226 176.600 -0.124 0.000 1.025 277 K CA -0.171 56.081 56.287 -0.057 0.000 1.104 277 K CB 0.393 32.866 32.500 -0.045 0.000 0.855 277 K HN 0.118 nan 8.250 nan 0.000 0.531 278 R N 1.253 121.717 120.500 -0.060 0.000 2.884 278 R HA -0.181 4.159 4.340 -0.001 0.000 0.251 278 R C -1.443 174.858 176.300 0.002 0.000 0.870 278 R CA 0.455 56.545 56.100 -0.016 0.000 0.647 278 R CB -2.900 27.428 30.300 0.047 0.000 1.415 278 R HN 0.160 nan 8.270 nan 0.000 0.513 279 N N 1.880 120.569 118.700 -0.019 0.000 2.472 279 N HA 0.183 4.922 4.740 -0.001 0.000 0.277 279 N C 0.238 175.746 175.510 -0.002 0.000 1.081 279 N CA -0.495 52.550 53.050 -0.009 0.000 0.973 279 N CB 1.453 39.929 38.487 -0.018 0.000 1.105 279 N HN 0.340 nan 8.380 nan 0.000 0.470 280 R N 2.504 123.007 120.500 0.004 0.000 2.308 280 R HA 0.433 4.772 4.340 -0.001 0.000 0.305 280 R C -0.613 175.680 176.300 -0.010 0.000 1.053 280 R CA -0.266 55.830 56.100 -0.006 0.000 0.957 280 R CB 0.452 30.744 30.300 -0.013 0.000 1.022 280 R HN 0.546 nan 8.270 nan 0.000 0.461 281 I N 3.924 124.487 120.570 -0.011 0.000 2.418 281 I HA 0.209 4.379 4.170 -0.001 0.000 0.287 281 I C -0.820 175.290 176.117 -0.012 0.000 1.008 281 I CA -0.820 60.474 61.300 -0.010 0.000 1.104 281 I CB 2.093 40.092 38.000 -0.002 0.000 1.264 281 I HN 0.561 nan 8.210 nan 0.000 0.438 282 Q N 4.571 124.363 119.800 -0.014 0.000 2.304 282 Q HA 0.615 4.954 4.340 -0.001 0.000 0.270 282 Q C -0.621 175.419 176.000 0.067 0.000 1.035 282 Q CA -0.455 55.355 55.803 0.011 0.000 0.781 282 Q CB 2.208 30.938 28.738 -0.013 0.000 1.261 282 Q HN 0.762 nan 8.270 nan 0.000 0.444 283 G N 2.949 111.793 108.800 0.073 0.000 2.420 283 G HA2 0.604 4.564 3.960 -0.001 0.000 0.284 283 G HA3 0.604 4.564 3.960 -0.001 0.000 0.284 283 G C -1.027 174.009 174.900 0.227 0.000 1.177 283 G CA -0.367 44.789 45.100 0.094 0.000 0.841 283 G HN 0.658 nan 8.290 nan 0.000 0.527 284 F N -0.557 119.378 119.950 -0.026 0.000 2.686 284 F HA 0.737 5.264 4.527 -0.001 0.000 0.311 284 F C -1.369 174.457 175.800 0.042 0.000 1.128 284 F CA -1.465 56.560 58.000 0.042 0.000 0.946 284 F CB 1.762 40.833 39.000 0.119 0.000 1.336 284 F HN 0.414 nan 8.300 nan 0.000 0.457 285 V N 2.696 122.680 119.914 0.117 0.000 2.483 285 V HA 0.210 4.329 4.120 -0.001 0.000 0.297 285 V C 0.558 176.768 176.094 0.194 0.000 1.027 285 V CA -0.555 61.735 62.300 -0.017 0.000 0.855 285 V CB 1.408 33.215 31.823 -0.027 0.000 0.995 285 V HN 0.986 nan 8.190 nan 0.000 0.424 286 V N 4.529 124.494 119.914 0.084 0.000 2.453 286 V HA -0.198 3.921 4.120 -0.001 0.000 0.252 286 V C 2.364 178.330 176.094 -0.212 0.000 1.068 286 V CA 2.977 65.338 62.300 0.103 0.000 1.070 286 V CB 0.156 31.974 31.823 -0.007 0.000 0.664 286 V HN 1.114 nan 8.190 nan 0.000 0.461 287 S N -0.888 114.567 115.700 -0.408 0.000 2.474 287 S HA -0.170 4.300 4.470 -0.001 0.000 0.235 287 S C 1.457 175.856 174.600 -0.335 0.000 0.997 287 S CA 1.237 59.019 58.200 -0.697 0.000 0.949 287 S CB -0.512 62.551 63.200 -0.229 0.000 0.766 287 S HN 0.689 nan 8.310 nan 0.000 0.517 288 D N 0.826 121.114 120.400 -0.186 0.000 2.312 288 D HA 0.068 4.707 4.640 -0.001 0.000 0.211 288 D C 0.593 176.649 176.300 -0.407 0.000 0.964 288 D CA 0.715 54.544 54.000 -0.285 0.000 0.877 288 D CB -0.269 40.292 40.800 -0.399 0.000 0.924 288 D HN 0.566 nan 8.370 nan 0.000 0.515 289 F N -1.109 118.768 119.950 -0.122 0.000 2.678 289 F HA 0.112 4.639 4.527 -0.001 0.000 0.305 289 F C 1.243 177.085 175.800 0.069 0.000 1.090 289 F CA -0.430 57.561 58.000 -0.014 0.000 1.272 289 F CB 0.073 39.095 39.000 0.036 0.000 1.060 289 F HN -0.143 nan 8.300 nan 0.000 0.576 290 Y N 1.519 121.902 120.300 0.138 0.000 2.483 290 Y HA -0.220 4.329 4.550 -0.000 0.000 0.291 290 Y C 2.113 178.030 175.900 0.028 0.000 1.143 290 Y CA 0.633 58.784 58.100 0.086 0.000 1.289 290 Y CB -1.153 37.370 38.460 0.105 0.000 0.983 290 Y HN 0.297 nan 8.280 nan 0.000 0.556 291 D N -0.218 120.196 120.400 0.024 0.000 2.309 291 D HA -0.173 4.466 4.640 -0.001 0.000 0.212 291 D C 0.900 177.357 176.300 0.262 0.000 0.968 291 D CA 0.872 54.942 54.000 0.117 0.000 0.882 291 D CB -0.226 40.616 40.800 0.071 0.000 0.918 291 D HN 0.352 nan 8.370 nan 0.000 0.503 292 K N -0.481 120.111 120.400 0.321 0.000 2.397 292 K HA 0.048 4.367 4.320 -0.001 0.000 0.202 292 K C 1.121 177.954 176.600 0.388 0.000 1.022 292 K CA -0.409 56.089 56.287 0.351 0.000 1.141 292 K CB 0.118 32.859 32.500 0.402 0.000 0.857 292 K HN 0.174 nan 8.250 nan 0.000 0.514 293 Y N 1.282 121.752 120.300 0.284 0.000 2.181 293 Y HA -0.268 4.281 4.550 -0.001 0.000 0.288 293 Y C 2.097 178.156 175.900 0.265 0.000 1.146 293 Y CA 1.477 59.740 58.100 0.271 0.000 1.164 293 Y CB 0.261 38.806 38.460 0.141 0.000 0.982 293 Y HN 0.008 nan 8.280 nan 0.000 0.515 294 S N 0.162 115.961 115.700 0.165 0.000 2.419 294 S HA -0.195 4.275 4.470 -0.001 0.000 0.233 294 S C 1.858 176.471 174.600 0.022 0.000 1.016 294 S CA 1.489 59.720 58.200 0.051 0.000 0.974 294 S CB -0.256 63.037 63.200 0.155 0.000 0.786 294 S HN 0.434 nan 8.310 nan 0.000 0.492 295 K N 0.376 120.833 120.400 0.096 0.000 2.116 295 K HA -0.053 4.267 4.320 -0.001 0.000 0.203 295 K C 1.920 178.541 176.600 0.035 0.000 1.052 295 K CA 0.854 57.207 56.287 0.110 0.000 0.952 295 K CB -0.230 32.390 32.500 0.200 0.000 0.729 295 K HN 0.314 nan 8.250 nan 0.000 0.446 296 F N 1.596 121.347 119.950 -0.331 0.000 2.075 296 F HA -0.173 4.354 4.527 -0.001 0.000 0.297 296 F C 1.741 177.343 175.800 -0.331 0.000 1.113 296 F CA 1.062 58.630 58.000 -0.721 0.000 1.218 296 F CB -0.702 37.849 39.000 -0.748 0.000 0.984 296 F HN -0.005 nan 8.300 nan 0.000 0.472 297 L N 1.109 121.959 121.223 -0.622 0.000 1.989 297 L HA -0.201 4.138 4.340 -0.001 0.000 0.211 297 L C 2.364 178.969 176.870 -0.441 0.000 1.071 297 L CA 2.026 56.442 54.840 -0.707 0.000 0.749 297 L CB -1.076 40.638 42.059 -0.575 0.000 0.890 297 L HN 0.261 nan 8.230 nan 0.000 0.431 298 E N -1.752 118.306 120.200 -0.236 0.000 2.338 298 E HA -0.229 4.120 4.350 -0.001 0.000 0.197 298 E C 1.920 178.473 176.600 -0.078 0.000 1.007 298 E CA 0.977 57.289 56.400 -0.145 0.000 0.849 298 E CB -0.154 29.520 29.700 -0.044 0.000 0.774 298 E HN 0.539 nan 8.360 nan 0.000 0.506 299 F N 0.051 119.900 119.950 -0.169 0.000 2.262 299 F HA -0.018 4.508 4.527 -0.000 0.000 0.292 299 F C 1.972 177.770 175.800 -0.004 0.000 1.081 299 F CA 0.618 58.589 58.000 -0.048 0.000 1.355 299 F CB -0.210 38.798 39.000 0.013 0.000 1.069 299 F HN -0.222 nan 8.300 nan 0.000 0.506 300 V N 0.420 119.952 119.914 -0.637 0.000 2.725 300 V HA -0.056 4.064 4.120 -0.001 0.000 0.247 300 V C 2.198 178.047 176.094 -0.408 0.000 1.058 300 V CA 1.054 62.956 62.300 -0.664 0.000 1.080 300 V CB -0.142 31.276 31.823 -0.675 0.000 0.713 300 V HN 0.410 nan 8.190 nan 0.000 0.465 301 L N 0.336 121.314 121.223 -0.409 0.000 2.042 301 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 301 L C -0.043 176.679 176.870 -0.246 0.000 1.076 301 L CA 1.918 56.569 54.840 -0.315 0.000 0.749 301 L CB -1.720 40.122 42.059 -0.362 0.000 0.893 301 L HN 0.328 nan 8.230 nan 0.000 0.432 302 P HA -0.216 nan 4.420 nan 0.000 0.217 302 P C 1.113 178.225 177.300 -0.314 0.000 1.158 302 P CA 1.744 64.673 63.100 -0.284 0.000 0.887 302 P CB -0.052 31.446 31.700 -0.337 0.000 0.792 303 H N -1.782 117.137 119.070 -0.252 0.000 2.357 303 H HA -0.004 4.551 4.556 -0.001 0.000 0.301 303 H C 2.021 177.271 175.328 -0.131 0.000 1.082 303 H CA 0.974 56.906 56.048 -0.193 0.000 1.342 303 H CB -0.841 28.772 29.762 -0.249 0.000 1.389 303 H HN 0.090 nan 8.280 nan 0.000 0.511 304 I N 0.505 121.060 120.570 -0.025 0.000 2.127 304 I HA -0.299 3.871 4.170 -0.001 0.000 0.241 304 I C 2.292 178.403 176.117 -0.011 0.000 1.075 304 I CA 1.380 62.674 61.300 -0.011 0.000 1.334 304 I CB -0.278 37.698 38.000 -0.041 0.000 1.040 304 I HN 0.203 nan 8.210 nan 0.000 0.405 305 R N 0.537 121.003 120.500 -0.058 0.000 2.139 305 R HA -0.204 4.135 4.340 -0.001 0.000 0.243 305 R C 1.507 177.776 176.300 -0.052 0.000 1.145 305 R CA 1.413 57.477 56.100 -0.060 0.000 0.976 305 R CB -0.233 30.015 30.300 -0.086 0.000 0.866 305 R HN 0.440 nan 8.270 nan 0.000 0.449 306 E N -1.191 118.971 120.200 -0.063 0.000 2.463 306 E HA 0.110 4.459 4.350 -0.001 0.000 0.193 306 E C 0.552 177.139 176.600 -0.021 0.000 1.041 306 E CA 0.288 56.656 56.400 -0.053 0.000 0.879 306 E CB 1.055 30.701 29.700 -0.090 0.000 0.997 306 E HN 0.464 nan 8.360 nan 0.000 0.478 307 G N 1.555 110.355 108.800 -0.000 0.000 2.153 307 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.252 307 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.252 307 G C 0.904 175.827 174.900 0.039 0.000 0.994 307 G CA 0.880 45.994 45.100 0.023 0.000 0.698 307 G HN 0.274 nan 8.290 nan 0.000 0.521 308 K N -0.896 119.535 120.400 0.052 0.000 2.098 308 K HA 0.198 4.518 4.320 -0.001 0.000 0.203 308 K C 0.905 177.560 176.600 0.092 0.000 1.051 308 K CA 0.704 57.046 56.287 0.091 0.000 0.957 308 K CB 0.267 32.867 32.500 0.166 0.000 0.738 308 K HN 0.343 nan 8.250 nan 0.000 0.447 309 I N 3.008 123.625 120.570 0.077 0.000 2.306 309 I HA 0.047 4.217 4.170 -0.001 0.000 0.288 309 I C 0.842 177.007 176.117 0.079 0.000 1.036 309 I CA -0.181 61.150 61.300 0.052 0.000 1.221 309 I CB 0.323 38.308 38.000 -0.025 0.000 1.385 309 I HN 0.178 nan 8.210 nan 0.000 0.472 310 T N 4.197 118.841 114.554 0.150 0.000 2.814 310 T HA 0.547 4.897 4.350 -0.001 0.000 0.284 310 T C -0.779 174.102 174.700 0.302 0.000 0.998 310 T CA -0.219 61.998 62.100 0.196 0.000 0.935 310 T CB 1.702 70.657 68.868 0.146 0.000 1.167 310 T HN 0.473 nan 8.240 nan 0.000 0.545 311 Y N -1.040 119.335 120.300 0.126 0.000 2.409 311 Y HA 0.471 5.020 4.550 -0.001 0.000 0.321 311 Y C -1.959 174.006 175.900 0.107 0.000 1.209 311 Y CA -1.135 57.003 58.100 0.063 0.000 1.086 311 Y CB 1.377 39.648 38.460 -0.315 0.000 1.320 311 Y HN 0.640 nan 8.280 nan 0.000 0.440 312 V N 6.557 126.387 119.914 -0.140 0.000 2.347 312 V HA 0.387 4.506 4.120 -0.001 0.000 0.280 312 V C -0.847 174.913 176.094 -0.556 0.000 1.021 312 V CA -0.383 61.794 62.300 -0.207 0.000 0.847 312 V CB 1.370 33.183 31.823 -0.017 0.000 0.990 312 V HN 0.690 nan 8.190 nan 0.000 0.444 313 E N 2.543 122.483 120.200 -0.434 0.000 2.256 313 E HA 0.658 5.008 4.350 -0.001 0.000 0.267 313 E C -1.486 175.037 176.600 -0.128 0.000 0.892 313 E CA -0.997 55.195 56.400 -0.347 0.000 0.775 313 E CB 2.545 32.112 29.700 -0.222 0.000 1.207 313 E HN 0.468 nan 8.360 nan 0.000 0.420 314 D N 1.547 121.895 120.400 -0.088 0.000 2.349 314 D HA 0.261 4.901 4.640 -0.001 0.000 0.232 314 D C -1.316 174.980 176.300 -0.007 0.000 1.071 314 D CA -0.507 53.468 54.000 -0.040 0.000 0.832 314 D CB 1.535 42.311 40.800 -0.041 0.000 1.086 314 D HN 0.247 nan 8.370 nan 0.000 0.504 315 V N 3.195 123.116 119.914 0.012 0.000 2.350 315 V HA 0.660 4.780 4.120 -0.001 0.000 0.276 315 V C 0.505 176.610 176.094 0.017 0.000 1.028 315 V CA -0.898 61.424 62.300 0.036 0.000 0.860 315 V CB 0.964 32.826 31.823 0.066 0.000 0.990 315 V HN 0.706 nan 8.190 nan 0.000 0.453 316 A N 4.082 126.906 122.820 0.005 0.000 2.304 316 A HA 0.601 4.920 4.320 -0.001 0.000 0.301 316 A C -0.235 177.331 177.584 -0.030 0.000 1.132 316 A CA -0.557 51.470 52.037 -0.016 0.000 0.819 316 A CB 0.415 19.395 19.000 -0.032 0.000 1.094 316 A HN 0.802 nan 8.150 nan 0.000 0.492 317 D N 0.889 121.265 120.400 -0.040 0.000 2.408 317 D HA 0.513 5.153 4.640 -0.001 0.000 0.243 317 D C 0.287 176.539 176.300 -0.081 0.000 1.075 317 D CA 1.070 55.035 54.000 -0.059 0.000 0.832 317 D CB 1.590 42.362 40.800 -0.046 0.000 1.162 317 D HN 1.185 nan 8.370 nan 0.000 0.515 318 G N 1.440 110.172 108.800 -0.112 0.000 2.721 318 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.686 318 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.686 318 G C 0.671 175.497 174.900 -0.125 0.000 1.236 318 G CA -0.819 44.206 45.100 -0.125 0.000 0.786 318 G HN 0.540 nan 8.290 nan 0.000 0.616 319 L N 0.349 121.496 121.223 -0.126 0.000 2.353 319 L HA -0.062 4.277 4.340 -0.001 0.000 0.220 319 L C 2.675 179.620 176.870 0.126 0.000 1.133 319 L CA 1.843 56.644 54.840 -0.064 0.000 0.798 319 L CB -0.152 41.906 42.059 -0.002 0.000 0.922 319 L HN 0.795 nan 8.230 nan 0.000 0.445 320 E N 0.081 120.264 120.200 -0.030 0.000 2.152 320 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 320 E C 1.452 178.118 176.600 0.111 0.000 0.983 320 E CA 0.855 57.191 56.400 -0.106 0.000 0.818 320 E CB 0.255 29.783 29.700 -0.288 0.000 0.758 320 E HN 0.046 nan 8.360 nan 0.000 0.467 321 K N -0.420 120.000 120.400 0.033 0.000 2.469 321 K HA 0.240 4.559 4.320 -0.001 0.000 0.201 321 K C 0.856 177.472 176.600 0.026 0.000 1.028 321 K CA 0.448 56.756 56.287 0.035 0.000 1.170 321 K CB 0.739 33.234 32.500 -0.008 0.000 0.874 321 K HN 0.098 nan 8.250 nan 0.000 0.507 322 A N 1.335 124.176 122.820 0.035 0.000 1.956 322 A HA 0.106 4.425 4.320 -0.001 0.000 0.212 322 A C -0.801 176.807 177.584 0.040 0.000 1.188 322 A CA 0.257 52.269 52.037 -0.042 0.000 0.675 322 A CB -0.681 18.142 19.000 -0.295 0.000 0.845 322 A HN 0.094 nan 8.150 nan 0.000 0.455 323 P HA -0.140 nan 4.420 nan 0.000 0.216 323 P C 0.776 178.108 177.300 0.052 0.000 1.150 323 P CA 1.358 64.305 63.100 -0.255 0.000 0.837 323 P CB 0.033 31.628 31.700 -0.175 0.000 0.786 324 E N -0.834 119.425 120.200 0.098 0.000 2.208 324 E HA -0.039 4.311 4.350 -0.001 0.000 0.193 324 E C 2.004 178.650 176.600 0.076 0.000 0.988 324 E CA 1.192 57.661 56.400 0.115 0.000 0.828 324 E CB -0.903 28.857 29.700 0.099 0.000 0.763 324 E HN 0.182 nan 8.360 nan 0.000 0.478 325 A N -0.058 122.784 122.820 0.038 0.000 1.984 325 A HA 0.046 4.366 4.320 -0.001 0.000 0.214 325 A C 1.947 179.499 177.584 -0.053 0.000 1.173 325 A CA 0.346 52.385 52.037 0.003 0.000 0.673 325 A CB -0.260 18.738 19.000 -0.003 0.000 0.830 325 A HN 0.239 nan 8.150 nan 0.000 0.453 326 L N -0.050 121.140 121.223 -0.056 0.000 2.044 326 L HA -0.036 4.303 4.340 -0.001 0.000 0.205 326 L C 2.370 178.936 176.870 -0.508 0.000 1.075 326 L CA 1.718 56.409 54.840 -0.249 0.000 0.747 326 L CB -0.551 41.439 42.059 -0.115 0.000 0.903 326 L HN 0.143 nan 8.230 nan 0.000 0.435 327 V N 0.052 119.945 119.914 -0.034 0.000 2.343 327 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 327 V C 2.614 178.793 176.094 0.143 0.000 1.051 327 V CA 1.789 64.200 62.300 0.185 0.000 1.036 327 V CB -1.606 30.438 31.823 0.368 0.000 0.654 327 V HN 0.622 nan 8.190 nan 0.000 0.451 328 G N -0.064 108.798 108.800 0.102 0.000 2.440 328 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.218 328 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.218 328 G C 1.603 176.532 174.900 0.049 0.000 1.154 328 G CA 1.278 46.448 45.100 0.117 0.000 0.767 328 G HN 0.473 nan 8.290 nan 0.000 0.552 329 L N -0.194 120.959 121.223 -0.117 0.000 2.012 329 L HA 0.011 4.351 4.340 -0.001 0.000 0.210 329 L C 2.406 179.303 176.870 0.045 0.000 1.073 329 L CA 1.763 56.535 54.840 -0.114 0.000 0.748 329 L CB -0.600 41.283 42.059 -0.293 0.000 0.891 329 L HN 0.169 nan 8.230 nan 0.000 0.431 330 F N -0.878 119.133 119.950 0.103 0.000 2.546 330 F HA -0.083 4.443 4.527 -0.000 0.000 0.298 330 F C 1.968 177.799 175.800 0.052 0.000 1.120 330 F CA 0.690 58.751 58.000 0.103 0.000 1.456 330 F CB -0.999 38.047 39.000 0.077 0.000 1.088 330 F HN 0.292 nan 8.300 nan 0.000 0.572 331 H N -0.932 118.312 119.070 0.290 0.000 2.505 331 H HA 0.336 4.892 4.556 -0.001 0.000 0.286 331 H C 1.923 177.294 175.328 0.072 0.000 1.072 331 H CA 0.370 56.471 56.048 0.088 0.000 1.141 331 H CB 0.040 29.806 29.762 0.007 0.000 1.550 331 H HN 0.250 nan 8.280 nan 0.000 0.547 332 G N 1.771 110.689 108.800 0.196 0.000 2.168 332 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.257 332 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.257 332 G C 1.298 176.248 174.900 0.083 0.000 0.997 332 G CA 0.690 45.871 45.100 0.135 0.000 0.708 332 G HN 0.397 nan 8.290 nan 0.000 0.520 333 K N 0.468 120.918 120.400 0.084 0.000 2.366 333 K HA -0.009 4.310 4.320 -0.001 0.000 0.198 333 K C 1.393 178.006 176.600 0.021 0.000 1.044 333 K CA 0.516 56.830 56.287 0.045 0.000 0.973 333 K CB -0.091 32.439 32.500 0.051 0.000 0.767 333 K HN 0.794 nan 8.250 nan 0.000 0.475 334 N N 1.088 119.799 118.700 0.018 0.000 2.479 334 N HA -0.024 4.715 4.740 -0.001 0.000 0.257 334 N C -0.541 174.962 175.510 -0.012 0.000 1.232 334 N CA 0.071 53.120 53.050 -0.001 0.000 0.920 334 N CB 1.275 39.759 38.487 -0.005 0.000 1.105 334 N HN -0.292 nan 8.380 nan 0.000 0.444 335 V N 1.293 121.191 119.914 -0.027 0.000 2.284 335 V HA 0.537 4.657 4.120 -0.001 0.000 0.274 335 V C 0.856 176.915 176.094 -0.058 0.000 1.023 335 V CA 0.394 62.672 62.300 -0.036 0.000 0.808 335 V CB -0.186 31.614 31.823 -0.038 0.000 1.035 335 V HN 1.191 nan 8.190 nan 0.000 0.445 336 G N 4.319 113.081 108.800 -0.063 0.000 2.512 336 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.210 336 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.210 336 G C -0.326 174.500 174.900 -0.123 0.000 1.295 336 G CA -0.565 44.466 45.100 -0.115 0.000 0.934 336 G HN 0.644 nan 8.290 nan 0.000 0.554 337 K N 0.730 121.002 120.400 -0.213 0.000 2.379 337 K HA 0.316 4.635 4.320 -0.001 0.000 0.284 337 K C 0.134 176.697 176.600 -0.062 0.000 1.044 337 K CA -0.148 56.060 56.287 -0.131 0.000 0.974 337 K CB 1.026 33.424 32.500 -0.170 0.000 0.962 337 K HN 0.546 nan 8.250 nan 0.000 0.474 338 Q N 3.745 123.539 119.800 -0.011 0.000 2.369 338 Q HA 0.166 4.505 4.340 -0.001 0.000 0.247 338 Q C -0.995 175.030 176.000 0.042 0.000 1.083 338 Q CA -0.286 55.521 55.803 0.007 0.000 0.905 338 Q CB 0.497 29.235 28.738 -0.001 0.000 1.305 338 Q HN 0.316 nan 8.270 nan 0.000 0.465 339 V N 3.200 123.143 119.914 0.048 0.000 2.863 339 V HA 0.586 4.705 4.120 -0.001 0.000 0.307 339 V C -0.204 175.921 176.094 0.052 0.000 1.061 339 V CA -0.918 61.432 62.300 0.084 0.000 1.024 339 V CB 1.907 33.803 31.823 0.122 0.000 1.049 339 V HN 0.442 nan 8.190 nan 0.000 0.471 340 V N 2.536 122.471 119.914 0.034 0.000 2.447 340 V HA 0.276 4.396 4.120 -0.001 0.000 0.292 340 V C -0.275 175.797 176.094 -0.036 0.000 1.021 340 V CA -0.571 61.688 62.300 -0.069 0.000 0.850 340 V CB 1.840 33.499 31.823 -0.273 0.000 1.005 340 V HN 0.637 nan 8.190 nan 0.000 0.426 341 V N 6.213 126.103 119.914 -0.041 0.000 2.415 341 V HA 0.079 4.199 4.120 -0.001 0.000 0.267 341 V C 1.143 177.090 176.094 -0.244 0.000 1.042 341 V CA 0.208 62.395 62.300 -0.188 0.000 1.000 341 V CB 1.068 32.786 31.823 -0.175 0.000 1.015 341 V HN 0.731 nan 8.190 nan 0.000 0.478 342 V N 3.797 123.535 119.914 -0.294 0.000 2.788 342 V HA 0.326 4.446 4.120 -0.001 0.000 0.251 342 V C 0.923 176.867 176.094 -0.251 0.000 1.068 342 V CA 1.340 63.484 62.300 -0.260 0.000 1.090 342 V CB -0.044 31.623 31.823 -0.260 0.000 0.710 342 V HN 0.982 nan 8.190 nan 0.000 0.467 343 A N -0.169 122.471 122.820 -0.301 0.000 2.547 343 A HA 0.576 4.895 4.320 -0.001 0.000 0.300 343 A C -0.779 176.624 177.584 -0.302 0.000 1.061 343 A CA -0.717 51.175 52.037 -0.242 0.000 0.808 343 A CB 1.091 19.977 19.000 -0.191 0.000 1.304 343 A HN 0.019 nan 8.150 nan 0.000 0.393 344 R N 2.043 122.410 120.500 -0.221 0.000 2.267 344 R HA 0.401 4.740 4.340 -0.001 0.000 0.319 344 R C 0.112 176.351 176.300 -0.102 0.000 1.067 344 R CA 0.007 55.992 56.100 -0.192 0.000 0.936 344 R CB 0.433 30.673 30.300 -0.099 0.000 1.006 344 R HN 0.936 nan 8.270 nan 0.000 0.452 345 E N 0.000 120.153 120.200 -0.079 0.000 2.725 345 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 345 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 345 E CB 0.000 29.724 29.700 0.040 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440