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 3iiz_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGREILEKLE RREFTREVLK EALSINDRGF NEALFKLADE IRRKYVGDEV DATA SEQUENCE HIRAIIEFSN VCRKNCLYCG LRRDNKNLKR YRMTPEEIVE RARLAVQFGA DATA SEQUENCE KTIVLQSGED PYXMPDVISD IVKEIKKMGV AVTLSLGEWP REYYEKWKEA DATA SEQUENCE GADRYLLRHE TANPVLHRKL RPDTSFENRL NXLLTLKELG YETGAGSMVG DATA SEQUENCE LPGQTIDDLV DDLLFLKEHD FDMVGIGPFI PHPDTPLANE KKGDFTLTLK DATA SEQUENCE MVALTRILLP DSNIPATTAM GTIVPGGREI TLRCGANVIM PNWTPSPYRQ DATA SEQUENCE LYQLYPGKIC VFEKDTACIP CVMKMIELLG RKPGRDWGGR KRVFET 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.666 174.700 -0.057 0.000 1.109 2 T CA 0.000 62.072 62.100 -0.047 0.000 1.349 2 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 3 G N 1.351 110.109 108.800 -0.069 0.000 2.476 3 G HA2 -0.115 3.846 3.960 0.001 0.000 0.218 3 G HA3 -0.115 3.846 3.960 0.001 0.000 0.218 3 G C 1.694 176.717 174.900 0.204 0.000 1.164 3 G CA 1.938 47.039 45.100 0.001 0.000 0.768 3 G HN 1.151 nan 8.290 nan 0.000 0.560 4 R N 0.091 120.665 120.500 0.124 0.000 2.096 4 R HA 0.009 4.350 4.340 0.001 0.000 0.235 4 R C 2.366 178.717 176.300 0.086 0.000 1.127 4 R CA 2.139 58.301 56.100 0.104 0.000 0.968 4 R CB -1.310 29.026 30.300 0.060 0.000 0.861 4 R HN 0.483 nan 8.270 nan 0.000 0.440 5 E N 0.185 120.421 120.200 0.060 0.000 2.072 5 E HA -0.004 4.346 4.350 0.001 0.000 0.190 5 E C 2.153 178.791 176.600 0.064 0.000 0.982 5 E CA 1.039 57.465 56.400 0.044 0.000 0.803 5 E CB -0.346 29.365 29.700 0.019 0.000 0.755 5 E HN 0.717 nan 8.360 nan 0.000 0.453 6 I N 0.430 121.050 120.570 0.083 0.000 2.208 6 I HA -0.239 3.932 4.170 0.001 0.000 0.245 6 I C 2.630 178.860 176.117 0.188 0.000 1.097 6 I CA 1.308 62.684 61.300 0.126 0.000 1.363 6 I CB -0.278 37.787 38.000 0.109 0.000 1.051 6 I HN 0.240 nan 8.210 nan 0.000 0.413 7 L N 0.551 121.911 121.223 0.228 0.000 2.017 7 L HA -0.237 4.104 4.340 0.001 0.000 0.208 7 L C 3.172 180.094 176.870 0.087 0.000 1.073 7 L CA 1.935 56.860 54.840 0.141 0.000 0.745 7 L CB -1.212 40.899 42.059 0.087 0.000 0.894 7 L HN 0.360 nan 8.230 nan 0.000 0.432 8 E N 0.925 121.167 120.200 0.070 0.000 2.085 8 E HA -0.280 4.070 4.350 0.001 0.000 0.194 8 E C 2.110 178.726 176.600 0.027 0.000 0.994 8 E CA 1.829 58.253 56.400 0.040 0.000 0.801 8 E CB -0.567 29.151 29.700 0.030 0.000 0.743 8 E HN 0.533 nan 8.360 nan 0.000 0.453 9 K N -0.403 120.019 120.400 0.036 0.000 2.057 9 K HA 0.075 4.396 4.320 0.001 0.000 0.206 9 K C 2.436 179.038 176.600 0.003 0.000 1.050 9 K CA 1.193 57.485 56.287 0.009 0.000 0.935 9 K CB -0.266 32.248 32.500 0.025 0.000 0.715 9 K HN 0.316 nan 8.250 nan 0.000 0.439 10 L N 1.341 122.622 121.223 0.096 0.000 2.042 10 L HA -0.226 4.115 4.340 0.001 0.000 0.210 10 L C 2.250 179.191 176.870 0.117 0.000 1.076 10 L CA 1.420 56.375 54.840 0.192 0.000 0.749 10 L CB -0.441 41.754 42.059 0.227 0.000 0.893 10 L HN 0.254 nan 8.230 nan 0.000 0.432 11 E N 0.020 120.260 120.200 0.066 0.000 2.204 11 E HA -0.177 4.174 4.350 0.001 0.000 0.194 11 E C 1.948 178.546 176.600 -0.002 0.000 0.989 11 E CA 0.741 57.170 56.400 0.049 0.000 0.824 11 E CB -0.036 29.688 29.700 0.040 0.000 0.756 11 E HN 0.499 nan 8.360 nan 0.000 0.477 12 R N 0.375 120.843 120.500 -0.054 0.000 2.320 12 R HA 0.144 4.484 4.340 0.001 0.000 0.211 12 R C 0.025 176.187 176.300 -0.230 0.000 0.931 12 R CA -0.086 55.954 56.100 -0.099 0.000 1.071 12 R CB 0.268 30.522 30.300 -0.076 0.000 1.025 12 R HN -0.001 nan 8.270 nan 0.000 0.495 13 R N -1.175 119.074 120.500 -0.420 0.000 3.651 13 R HA -0.152 4.188 4.340 0.001 0.000 0.292 13 R C -0.509 175.122 176.300 -1.115 0.000 1.161 13 R CA 1.253 56.709 56.100 -1.074 0.000 0.787 13 R CB -2.808 27.162 30.300 -0.550 0.000 1.249 13 R HN 0.539 nan 8.270 nan 0.000 0.476 14 E N 0.990 120.791 120.200 -0.664 0.000 1.964 14 E HA 0.349 4.700 4.350 0.001 0.000 0.264 14 E C 0.023 176.528 176.600 -0.158 0.000 1.120 14 E CA -0.248 55.959 56.400 -0.323 0.000 1.061 14 E CB -0.784 28.833 29.700 -0.139 0.000 1.190 14 E HN 0.359 nan 8.360 nan 0.000 0.459 15 F N 1.999 121.960 119.950 0.019 0.000 2.660 15 F HA 0.174 4.701 4.527 0.000 0.000 0.342 15 F C 1.433 177.244 175.800 0.019 0.000 1.195 15 F CA -0.598 57.415 58.000 0.021 0.000 1.300 15 F CB 0.521 39.532 39.000 0.018 0.000 1.616 15 F HN 0.369 nan 8.300 nan 0.000 0.592 16 T N -2.807 111.847 114.554 0.165 0.000 2.899 16 T HA 0.188 4.539 4.350 0.001 0.000 0.284 16 T C 1.413 176.171 174.700 0.096 0.000 1.004 16 T CA -0.856 61.304 62.100 0.101 0.000 1.043 16 T CB 1.792 70.693 68.868 0.055 0.000 1.013 16 T HN 0.558 nan 8.240 nan 0.000 0.518 17 R N 0.549 121.090 120.500 0.069 0.000 2.117 17 R HA -0.174 4.167 4.340 0.001 0.000 0.243 17 R C 1.646 177.974 176.300 0.047 0.000 1.143 17 R CA 1.926 58.059 56.100 0.056 0.000 0.968 17 R CB -0.327 29.998 30.300 0.041 0.000 0.863 17 R HN 0.764 nan 8.270 nan 0.000 0.444 18 E N -0.009 120.215 120.200 0.040 0.000 2.077 18 E HA -0.123 4.228 4.350 0.001 0.000 0.193 18 E C 1.975 178.594 176.600 0.032 0.000 0.989 18 E CA 1.318 57.734 56.400 0.027 0.000 0.800 18 E CB -0.235 29.477 29.700 0.019 0.000 0.746 18 E HN 0.132 nan 8.360 nan 0.000 0.452 19 V N 0.771 120.717 119.914 0.054 0.000 2.358 19 V HA -0.210 3.911 4.120 0.001 0.000 0.246 19 V C 2.211 178.354 176.094 0.081 0.000 1.047 19 V CA 1.375 63.718 62.300 0.071 0.000 1.035 19 V CB -0.458 31.429 31.823 0.107 0.000 0.658 19 V HN 0.230 nan 8.190 nan 0.000 0.452 20 L N -0.238 121.038 121.223 0.089 0.000 2.046 20 L HA -0.201 4.139 4.340 0.001 0.000 0.208 20 L C 2.575 179.476 176.870 0.051 0.000 1.077 20 L CA 1.870 56.758 54.840 0.079 0.000 0.747 20 L CB -0.660 41.441 42.059 0.070 0.000 0.896 20 L HN 0.293 nan 8.230 nan 0.000 0.432 21 K N 0.260 120.680 120.400 0.034 0.000 2.057 21 K HA -0.247 4.074 4.320 0.001 0.000 0.207 21 K C 2.087 178.682 176.600 -0.009 0.000 1.049 21 K CA 1.556 57.852 56.287 0.014 0.000 0.931 21 K CB 0.113 32.618 32.500 0.008 0.000 0.714 21 K HN 0.061 nan 8.250 nan 0.000 0.440 22 E N 0.494 120.681 120.200 -0.021 0.000 2.047 22 E HA -0.112 4.239 4.350 0.001 0.000 0.191 22 E C 1.650 178.174 176.600 -0.127 0.000 0.987 22 E CA 1.483 57.836 56.400 -0.077 0.000 0.799 22 E CB -0.254 29.397 29.700 -0.082 0.000 0.752 22 E HN 0.378 nan 8.360 nan 0.000 0.449 23 A N 0.386 123.185 122.820 -0.036 0.000 1.892 23 A HA -0.192 4.129 4.320 0.001 0.000 0.218 23 A C 2.268 179.899 177.584 0.078 0.000 1.188 23 A CA 1.711 53.792 52.037 0.074 0.000 0.631 23 A CB -0.815 18.330 19.000 0.241 0.000 0.822 23 A HN 0.347 nan 8.150 nan 0.000 0.447 24 L N -0.684 120.568 121.223 0.049 0.000 2.313 24 L HA -0.048 4.292 4.340 0.001 0.000 0.214 24 L C 2.497 179.375 176.870 0.013 0.000 1.119 24 L CA 0.968 55.836 54.840 0.047 0.000 0.809 24 L CB -0.085 41.998 42.059 0.041 0.000 0.933 24 L HN 0.309 nan 8.230 nan 0.000 0.449 25 S N -0.497 115.185 115.700 -0.029 0.000 2.421 25 S HA 0.173 4.643 4.470 0.001 0.000 0.224 25 S C 0.988 175.544 174.600 -0.074 0.000 1.035 25 S CA -0.025 58.149 58.200 -0.044 0.000 0.953 25 S CB 0.088 63.257 63.200 -0.052 0.000 0.810 25 S HN 0.129 nan 8.310 nan 0.000 0.497 26 I N 3.508 123.983 120.570 -0.158 0.000 2.598 26 I HA 0.019 4.189 4.170 0.001 0.000 0.284 26 I C 0.473 176.545 176.117 -0.074 0.000 1.140 26 I CA -0.037 61.138 61.300 -0.209 0.000 1.420 26 I CB 0.359 38.027 38.000 -0.553 0.000 1.387 26 I HN 0.120 nan 8.210 nan 0.000 0.553 27 N N 3.896 122.579 118.700 -0.028 0.000 2.203 27 N HA 0.030 4.771 4.740 0.001 0.000 0.207 27 N C -0.183 175.359 175.510 0.053 0.000 1.130 27 N CA -0.073 52.995 53.050 0.031 0.000 0.861 27 N CB -0.083 38.419 38.487 0.026 0.000 1.005 27 N HN 0.596 nan 8.380 nan 0.000 0.507 28 D N 0.733 121.163 120.400 0.050 0.000 2.450 28 D HA 0.012 4.652 4.640 0.001 0.000 0.247 28 D C 1.467 177.830 176.300 0.105 0.000 1.162 28 D CA -0.013 54.030 54.000 0.073 0.000 0.879 28 D CB 1.072 41.914 40.800 0.071 0.000 1.163 28 D HN -0.010 nan 8.370 nan 0.000 0.472 29 R N 2.758 123.304 120.500 0.076 0.000 2.096 29 R HA -0.147 4.193 4.340 0.001 0.000 0.240 29 R C 2.082 178.410 176.300 0.047 0.000 1.139 29 R CA 1.933 58.074 56.100 0.068 0.000 0.952 29 R CB -0.519 29.820 30.300 0.064 0.000 0.854 29 R HN 0.650 nan 8.270 nan 0.000 0.436 30 G N 0.057 108.890 108.800 0.054 0.000 2.440 30 G HA2 -0.327 3.633 3.960 0.001 0.000 0.218 30 G HA3 -0.327 3.633 3.960 0.001 0.000 0.218 30 G C 1.268 176.175 174.900 0.013 0.000 1.154 30 G CA 0.780 45.901 45.100 0.036 0.000 0.767 30 G HN 0.433 nan 8.290 nan 0.000 0.552 31 F N 2.308 122.218 119.950 -0.067 0.000 2.102 31 F HA -0.097 4.430 4.527 0.001 0.000 0.298 31 F C 2.441 178.125 175.800 -0.194 0.000 1.105 31 F CA 1.810 59.751 58.000 -0.098 0.000 1.239 31 F CB -0.296 38.655 39.000 -0.082 0.000 0.991 31 F HN 0.048 nan 8.300 nan 0.000 0.474 32 N N 0.887 119.444 118.700 -0.239 0.000 2.069 32 N HA -0.195 4.545 4.740 0.001 0.000 0.191 32 N C 1.777 176.755 175.510 -0.887 0.000 1.031 32 N CA 1.918 54.592 53.050 -0.627 0.000 0.852 32 N CB -0.582 37.727 38.487 -0.297 0.000 1.018 32 N HN 0.528 nan 8.380 nan 0.000 0.423 33 E N 0.468 120.459 120.200 -0.347 0.000 2.110 33 E HA -0.067 4.283 4.350 0.001 0.000 0.193 33 E C 1.922 178.421 176.600 -0.169 0.000 0.988 33 E CA 1.006 57.336 56.400 -0.116 0.000 0.804 33 E CB -0.093 29.618 29.700 0.018 0.000 0.745 33 E HN 0.366 nan 8.360 nan 0.000 0.458 34 A N 1.313 123.976 122.820 -0.262 0.000 1.902 34 A HA -0.163 4.157 4.320 0.001 0.000 0.217 34 A C 2.175 179.566 177.584 -0.321 0.000 1.181 34 A CA 0.982 52.875 52.037 -0.240 0.000 0.623 34 A CB -0.505 18.361 19.000 -0.224 0.000 0.818 34 A HN 0.221 nan 8.150 nan 0.000 0.443 35 L N -1.256 119.600 121.223 -0.612 0.000 2.017 35 L HA -0.098 4.242 4.340 0.001 0.000 0.208 35 L C 2.139 178.870 176.870 -0.232 0.000 1.073 35 L CA 1.989 56.498 54.840 -0.551 0.000 0.745 35 L CB -0.731 40.818 42.059 -0.851 0.000 0.894 35 L HN 0.333 nan 8.230 nan 0.000 0.432 36 F N 0.141 120.005 119.950 -0.143 0.000 2.134 36 F HA -0.143 4.384 4.527 0.001 0.000 0.299 36 F C 2.529 178.297 175.800 -0.053 0.000 1.097 36 F CA 1.440 59.393 58.000 -0.078 0.000 1.264 36 F CB -1.221 37.746 39.000 -0.056 0.000 1.001 36 F HN 0.135 nan 8.300 nan 0.000 0.479 37 K N 0.875 121.341 120.400 0.110 0.000 2.097 37 K HA -0.148 4.172 4.320 0.001 0.000 0.206 37 K C 1.980 178.606 176.600 0.042 0.000 1.049 37 K CA 1.009 57.333 56.287 0.062 0.000 0.933 37 K CB -0.855 31.661 32.500 0.026 0.000 0.717 37 K HN 0.201 nan 8.250 nan 0.000 0.442 38 L N 0.411 121.641 121.223 0.012 0.000 2.017 38 L HA 0.008 4.349 4.340 0.001 0.000 0.208 38 L C 2.120 179.020 176.870 0.049 0.000 1.073 38 L CA 2.297 57.150 54.840 0.021 0.000 0.745 38 L CB -1.155 40.899 42.059 -0.007 0.000 0.894 38 L HN 0.204 nan 8.230 nan 0.000 0.432 39 A N -0.891 121.962 122.820 0.054 0.000 1.933 39 A HA -0.268 4.052 4.320 0.001 0.000 0.218 39 A C 2.101 179.724 177.584 0.065 0.000 1.175 39 A CA 1.865 53.939 52.037 0.061 0.000 0.628 39 A CB -1.018 18.030 19.000 0.079 0.000 0.814 39 A HN 0.587 nan 8.150 nan 0.000 0.444 40 D N -0.678 119.765 120.400 0.070 0.000 2.117 40 D HA -0.162 4.478 4.640 0.001 0.000 0.197 40 D C 1.925 178.262 176.300 0.062 0.000 0.987 40 D CA 1.612 55.647 54.000 0.059 0.000 0.829 40 D CB -0.115 40.720 40.800 0.058 0.000 0.961 40 D HN 0.451 nan 8.370 nan 0.000 0.460 41 E N -0.206 120.032 120.200 0.065 0.000 2.072 41 E HA -0.056 4.295 4.350 0.001 0.000 0.191 41 E C 2.248 178.910 176.600 0.103 0.000 0.985 41 E CA 0.745 57.187 56.400 0.070 0.000 0.801 41 E CB -0.246 29.491 29.700 0.060 0.000 0.750 41 E HN 0.387 nan 8.360 nan 0.000 0.452 42 I N 0.484 121.128 120.570 0.123 0.000 2.163 42 I HA -0.296 3.875 4.170 0.001 0.000 0.243 42 I C 2.685 178.932 176.117 0.216 0.000 1.085 42 I CA 1.041 62.460 61.300 0.198 0.000 1.347 42 I CB -0.389 37.688 38.000 0.128 0.000 1.044 42 I HN 0.128 nan 8.210 nan 0.000 0.408 43 R N 1.617 122.189 120.500 0.121 0.000 2.094 43 R HA -0.241 4.099 4.340 0.001 0.000 0.239 43 R C 2.334 178.705 176.300 0.119 0.000 1.137 43 R CA 2.084 58.247 56.100 0.106 0.000 0.943 43 R CB -0.625 29.714 30.300 0.065 0.000 0.850 43 R HN 0.299 nan 8.270 nan 0.000 0.433 44 R N 0.547 121.103 120.500 0.093 0.000 2.081 44 R HA -0.100 4.240 4.340 0.001 0.000 0.235 44 R C 2.367 178.710 176.300 0.070 0.000 1.131 44 R CA 1.955 58.096 56.100 0.067 0.000 0.960 44 R CB -0.036 30.293 30.300 0.048 0.000 0.856 44 R HN 0.223 nan 8.270 nan 0.000 0.436 45 K N -1.144 119.310 120.400 0.090 0.000 2.097 45 K HA -0.155 4.165 4.320 0.001 0.000 0.205 45 K C 1.838 178.427 176.600 -0.018 0.000 1.050 45 K CA 1.521 57.819 56.287 0.019 0.000 0.938 45 K CB -0.059 32.438 32.500 -0.004 0.000 0.718 45 K HN 0.262 nan 8.250 nan 0.000 0.442 46 Y N -0.458 119.854 120.300 0.020 0.000 2.389 46 Y HA -0.070 4.480 4.550 0.000 0.000 0.292 46 Y C 1.948 177.859 175.900 0.019 0.000 1.117 46 Y CA 0.472 58.581 58.100 0.016 0.000 1.195 46 Y CB 0.567 39.038 38.460 0.018 0.000 1.076 46 Y HN -0.120 nan 8.280 nan 0.000 0.548 47 V N -3.435 116.594 119.914 0.192 0.000 3.477 47 V HA 0.686 4.806 4.120 0.001 0.000 0.297 47 V C 0.869 177.020 176.094 0.095 0.000 1.433 47 V CA 0.091 62.473 62.300 0.136 0.000 1.052 47 V CB -0.263 31.643 31.823 0.138 0.000 0.895 47 V HN 0.383 nan 8.190 nan 0.000 0.438 48 G N 1.404 110.246 108.800 0.071 0.000 2.698 48 G HA2 -0.249 3.711 3.960 0.001 0.000 0.233 48 G HA3 -0.249 3.711 3.960 0.001 0.000 0.233 48 G C -0.062 174.850 174.900 0.020 0.000 1.352 48 G CA 0.374 45.497 45.100 0.038 0.000 0.879 48 G HN 0.368 nan 8.290 nan 0.000 0.567 49 D N 1.093 121.493 120.400 -0.000 0.000 2.339 49 D HA 0.135 4.775 4.640 0.001 0.000 0.217 49 D C 1.046 177.313 176.300 -0.054 0.000 1.050 49 D CA 0.479 54.469 54.000 -0.017 0.000 0.856 49 D CB 0.132 40.925 40.800 -0.011 0.000 0.922 49 D HN 0.570 nan 8.370 nan 0.000 0.518 50 E N 0.580 120.727 120.200 -0.088 0.000 2.366 50 E HA 0.157 4.508 4.350 0.001 0.000 0.266 50 E C -0.436 175.974 176.600 -0.316 0.000 1.015 50 E CA 0.091 56.364 56.400 -0.212 0.000 0.906 50 E CB 1.680 31.214 29.700 -0.275 0.000 0.979 50 E HN -0.172 nan 8.360 nan 0.000 0.443 51 V N 5.270 125.015 119.914 -0.282 0.000 2.357 51 V HA 0.099 4.220 4.120 0.001 0.000 0.284 51 V C -0.157 175.785 176.094 -0.253 0.000 1.018 51 V CA -0.774 61.398 62.300 -0.213 0.000 0.841 51 V CB 0.931 32.708 31.823 -0.077 0.000 0.991 51 V HN 0.626 nan 8.190 nan 0.000 0.437 52 H N 5.085 124.176 119.070 0.034 0.000 2.580 52 H HA 0.467 5.023 4.556 0.001 0.000 0.322 52 H C -0.252 175.090 175.328 0.023 0.000 1.082 52 H CA -0.214 55.855 56.048 0.035 0.000 1.383 52 H CB 1.628 31.417 29.762 0.046 0.000 1.450 52 H HN 0.479 nan 8.280 nan 0.000 0.505 53 I N 4.826 125.471 120.570 0.124 0.000 2.315 53 I HA 0.172 4.343 4.170 0.001 0.000 0.291 53 I C 0.178 176.312 176.117 0.029 0.000 1.006 53 I CA -0.680 60.652 61.300 0.053 0.000 1.265 53 I CB 0.537 38.547 38.000 0.017 0.000 1.387 53 I HN 0.226 nan 8.210 nan 0.000 0.475 54 R N 5.985 126.494 120.500 0.015 0.000 2.288 54 R HA 0.576 4.917 4.340 0.001 0.000 0.326 54 R C -0.576 175.701 176.300 -0.038 0.000 0.959 54 R CA -0.782 55.307 56.100 -0.018 0.000 0.834 54 R CB 1.342 31.642 30.300 0.001 0.000 1.157 54 R HN 0.620 nan 8.270 nan 0.000 0.470 55 A N 4.665 127.429 122.820 -0.094 0.000 2.354 55 A HA 0.370 4.691 4.320 0.001 0.000 0.281 55 A C 0.082 177.649 177.584 -0.028 0.000 1.174 55 A CA -0.506 51.465 52.037 -0.110 0.000 0.828 55 A CB 0.177 18.980 19.000 -0.328 0.000 1.099 55 A HN 0.832 nan 8.150 nan 0.000 0.516 56 I N 3.648 124.248 120.570 0.049 0.000 2.336 56 I HA 0.524 4.694 4.170 0.001 0.000 0.292 56 I C -0.927 175.240 176.117 0.084 0.000 0.991 56 I CA -0.923 60.401 61.300 0.040 0.000 1.227 56 I CB 0.775 38.784 38.000 0.015 0.000 1.366 56 I HN 0.557 nan 8.210 nan 0.000 0.466 57 I N 7.345 127.956 120.570 0.069 0.000 2.354 57 I HA 0.264 4.435 4.170 0.001 0.000 0.286 57 I C -0.507 175.619 176.117 0.014 0.000 1.007 57 I CA -0.484 60.868 61.300 0.085 0.000 1.167 57 I CB 1.386 39.474 38.000 0.146 0.000 1.320 57 I HN 0.535 nan 8.210 nan 0.000 0.458 58 E N 6.081 126.191 120.200 -0.151 0.000 1.936 58 E HA 0.111 4.461 4.350 0.001 0.000 0.267 58 E C 0.306 176.785 176.600 -0.203 0.000 1.076 58 E CA -0.249 55.864 56.400 -0.478 0.000 0.870 58 E CB 0.326 29.344 29.700 -1.135 0.000 1.093 58 E HN 0.651 nan 8.360 nan 0.000 0.411 59 F N 0.404 120.291 119.950 -0.106 0.000 2.664 59 F HA 0.258 4.786 4.527 0.001 0.000 0.296 59 F C 0.664 176.414 175.800 -0.083 0.000 1.125 59 F CA -0.506 57.472 58.000 -0.037 0.000 1.444 59 F CB 0.595 39.552 39.000 -0.072 0.000 1.114 59 F HN 0.161 nan 8.300 nan 0.000 0.576 60 S N 0.822 116.164 115.700 -0.597 0.000 2.543 60 S HA 0.316 4.787 4.470 0.001 0.000 0.271 60 S C -0.334 173.915 174.600 -0.584 0.000 1.148 60 S CA -0.590 57.198 58.200 -0.687 0.000 0.914 60 S CB 0.840 63.816 63.200 -0.374 0.000 1.096 60 S HN 0.389 nan 8.310 nan 0.000 0.471 61 N N 2.961 121.190 118.700 -0.786 0.000 2.214 61 N HA 0.112 4.853 4.740 0.001 0.000 0.214 61 N C -0.304 175.050 175.510 -0.260 0.000 1.132 61 N CA -0.121 52.715 53.050 -0.356 0.000 0.856 61 N CB 0.144 38.502 38.487 -0.216 0.000 1.020 61 N HN 0.289 nan 8.380 nan 0.000 0.509 62 V N 1.103 120.873 119.914 -0.241 0.000 2.521 62 V HA 0.146 4.266 4.120 0.001 0.000 0.286 62 V C 0.235 176.291 176.094 -0.063 0.000 1.034 62 V CA -0.590 61.637 62.300 -0.121 0.000 1.045 62 V CB 0.324 32.100 31.823 -0.078 0.000 0.974 62 V HN 0.441 nan 8.190 nan 0.000 0.480 63 C N 6.491 125.762 119.300 -0.050 0.000 2.609 63 C HA 0.507 4.967 4.460 0.001 0.000 0.313 63 C C 1.417 176.398 174.990 -0.015 0.000 1.175 63 C CA -0.891 58.114 59.018 -0.021 0.000 1.434 63 C CB 1.685 29.385 27.740 -0.066 0.000 2.005 63 C HN 1.036 nan 8.230 nan 0.000 0.471 64 R N 2.896 123.402 120.500 0.010 0.000 2.246 64 R HA 0.201 4.542 4.340 0.001 0.000 0.199 64 R C 0.356 176.625 176.300 -0.051 0.000 0.984 64 R CA 0.353 56.450 56.100 -0.006 0.000 1.015 64 R CB 0.208 30.521 30.300 0.022 0.000 0.930 64 R HN 0.529 nan 8.270 nan 0.000 0.475 65 K N 0.716 121.070 120.400 -0.076 0.000 2.132 65 K HA 0.165 4.486 4.320 0.001 0.000 0.241 65 K C -0.401 176.127 176.600 -0.120 0.000 1.000 65 K CA -0.698 55.528 56.287 -0.103 0.000 0.911 65 K CB 1.002 33.431 32.500 -0.118 0.000 1.093 65 K HN -0.115 nan 8.250 nan 0.000 0.460 66 N N 0.534 119.151 118.700 -0.140 0.000 2.517 66 N HA 0.127 4.867 4.740 0.001 0.000 0.285 66 N C -1.244 174.133 175.510 -0.222 0.000 1.528 66 N CA -0.319 52.638 53.050 -0.154 0.000 0.892 66 N CB 0.048 38.468 38.487 -0.112 0.000 1.356 66 N HN 0.422 nan 8.380 nan 0.000 0.495 67 C N 1.060 120.170 119.300 -0.317 0.000 2.465 67 C HA -0.015 4.445 4.460 0.001 0.000 0.402 67 C C 2.130 176.772 174.990 -0.580 0.000 1.448 67 C CA -0.404 58.279 59.018 -0.559 0.000 1.589 67 C CB -0.788 26.402 27.740 -0.916 0.000 2.535 67 C HN 0.425 nan 8.230 nan 0.000 0.600 68 L N 2.846 123.788 121.223 -0.469 0.000 2.275 68 L HA -0.101 4.239 4.340 0.001 0.000 0.215 68 L C 2.068 178.860 176.870 -0.129 0.000 1.119 68 L CA 1.745 56.446 54.840 -0.232 0.000 0.790 68 L CB -0.787 41.204 42.059 -0.115 0.000 0.919 68 L HN 0.902 nan 8.230 nan 0.000 0.443 69 Y N -4.030 116.276 120.300 0.010 0.000 2.517 69 Y HA 0.206 4.756 4.550 0.000 0.000 0.281 69 Y C 1.206 177.192 175.900 0.143 0.000 1.125 69 Y CA -1.195 56.995 58.100 0.149 0.000 1.283 69 Y CB -1.206 37.350 38.460 0.159 0.000 1.042 69 Y HN 0.057 nan 8.280 nan 0.000 0.547 70 C N 2.656 121.920 119.300 -0.059 0.000 2.295 70 C HA 0.637 5.097 4.460 0.001 0.000 0.331 70 C C 2.086 176.942 174.990 -0.223 0.000 1.280 70 C CA -0.043 58.960 59.018 -0.024 0.000 1.746 70 C CB 0.152 27.808 27.740 -0.139 0.000 2.328 70 C HN 0.778 nan 8.230 nan 0.000 0.521 71 G N 4.299 112.881 108.800 -0.363 0.000 2.498 71 G HA2 -0.078 3.883 3.960 0.001 0.000 0.219 71 G HA3 -0.078 3.883 3.960 0.001 0.000 0.219 71 G C 1.062 175.702 174.900 -0.433 0.000 1.119 71 G CA 0.593 45.215 45.100 -0.797 0.000 0.766 71 G HN 0.822 nan 8.290 nan 0.000 0.552 72 L N 0.876 121.910 121.223 -0.315 0.000 2.591 72 L HA 0.174 4.514 4.340 0.001 0.000 0.228 72 L C 1.560 178.309 176.870 -0.201 0.000 1.133 72 L CA -0.410 54.276 54.840 -0.258 0.000 0.880 72 L CB -0.376 41.502 42.059 -0.302 0.000 1.033 72 L HN 0.305 nan 8.230 nan 0.000 0.450 73 R N 1.636 122.010 120.500 -0.210 0.000 2.697 73 R HA -0.085 4.256 4.340 0.001 0.000 0.265 73 R C 1.230 177.450 176.300 -0.133 0.000 1.009 73 R CA 0.040 56.034 56.100 -0.178 0.000 1.099 73 R CB 0.258 30.442 30.300 -0.194 0.000 0.965 73 R HN 0.312 nan 8.270 nan 0.000 0.428 74 R N 1.232 121.667 120.500 -0.107 0.000 2.120 74 R HA -0.147 4.194 4.340 0.001 0.000 0.234 74 R C 0.354 176.614 176.300 -0.066 0.000 1.123 74 R CA 1.704 57.758 56.100 -0.077 0.000 0.975 74 R CB -0.255 30.009 30.300 -0.059 0.000 0.866 74 R HN 0.615 nan 8.270 nan 0.000 0.446 75 D N 0.852 121.209 120.400 -0.071 0.000 2.371 75 D HA -0.077 4.563 4.640 0.001 0.000 0.221 75 D C -0.159 176.109 176.300 -0.052 0.000 0.986 75 D CA 0.615 54.582 54.000 -0.055 0.000 0.899 75 D CB -0.367 40.401 40.800 -0.053 0.000 0.902 75 D HN 0.180 nan 8.370 nan 0.000 0.530 76 N N 1.225 119.883 118.700 -0.070 0.000 2.421 76 N HA -0.012 4.729 4.740 0.001 0.000 0.260 76 N C 0.544 176.030 175.510 -0.040 0.000 1.173 76 N CA 0.141 53.154 53.050 -0.062 0.000 0.960 76 N CB 0.325 38.748 38.487 -0.106 0.000 1.273 76 N HN -0.033 nan 8.380 nan 0.000 0.497 77 K N 1.567 121.954 120.400 -0.022 0.000 2.418 77 K HA 0.091 4.411 4.320 0.001 0.000 0.195 77 K C -0.068 176.533 176.600 0.000 0.000 1.035 77 K CA 0.352 56.632 56.287 -0.011 0.000 1.003 77 K CB 0.294 32.789 32.500 -0.007 0.000 0.793 77 K HN 0.378 nan 8.250 nan 0.000 0.494 78 N N 1.508 120.213 118.700 0.008 0.000 2.802 78 N HA 0.081 4.822 4.740 0.001 0.000 0.288 78 N C -1.165 174.363 175.510 0.031 0.000 1.268 78 N CA 0.152 53.215 53.050 0.023 0.000 1.035 78 N CB 0.211 38.721 38.487 0.037 0.000 1.353 78 N HN 0.033 nan 8.380 nan 0.000 0.522 79 L N -0.047 121.189 121.223 0.020 0.000 2.562 79 L HA 0.308 4.648 4.340 0.001 0.000 0.266 79 L C -0.946 175.944 176.870 0.033 0.000 0.949 79 L CA -0.605 54.252 54.840 0.028 0.000 0.879 79 L CB 1.423 43.485 42.059 0.006 0.000 1.278 79 L HN -0.095 nan 8.230 nan 0.000 0.404 80 K N 5.056 125.489 120.400 0.054 0.000 2.416 80 K HA 0.351 4.672 4.320 0.001 0.000 0.283 80 K C -0.394 176.275 176.600 0.115 0.000 1.037 80 K CA -0.460 55.870 56.287 0.073 0.000 0.995 80 K CB 0.473 33.020 32.500 0.079 0.000 0.938 80 K HN 0.382 nan 8.250 nan 0.000 0.475 81 R N 2.728 123.276 120.500 0.079 0.000 2.457 81 R HA 0.280 4.620 4.340 0.001 0.000 0.284 81 R C -0.358 176.017 176.300 0.125 0.000 1.024 81 R CA -0.535 55.595 56.100 0.049 0.000 1.025 81 R CB 0.580 30.866 30.300 -0.024 0.000 1.063 81 R HN 0.653 nan 8.270 nan 0.000 0.493 82 Y N -1.789 118.516 120.300 0.008 0.000 2.588 82 Y HA 0.666 5.216 4.550 0.001 0.000 0.343 82 Y C -0.952 174.890 175.900 -0.097 0.000 1.065 82 Y CA -1.305 56.786 58.100 -0.015 0.000 1.038 82 Y CB 1.867 40.368 38.460 0.069 0.000 1.297 82 Y HN 0.393 nan 8.280 nan 0.000 0.467 83 R N 3.489 123.949 120.500 -0.066 0.000 2.515 83 R HA 0.453 4.793 4.340 0.001 0.000 0.291 83 R C -1.242 175.005 176.300 -0.088 0.000 1.046 83 R CA -0.876 55.153 56.100 -0.119 0.000 0.914 83 R CB 2.276 32.498 30.300 -0.129 0.000 1.191 83 R HN 0.797 nan 8.270 nan 0.000 0.435 84 M N 2.031 121.576 119.600 -0.092 0.000 2.243 84 M HA 0.105 4.585 4.480 0.001 0.000 0.341 84 M C 0.996 177.293 176.300 -0.005 0.000 1.130 84 M CA 0.198 55.424 55.300 -0.124 0.000 1.162 84 M CB 0.856 33.409 32.600 -0.078 0.000 1.497 84 M HN 0.599 nan 8.290 nan 0.000 0.456 85 T N -0.604 113.954 114.554 0.007 0.000 2.860 85 T HA 0.215 4.566 4.350 0.001 0.000 0.299 85 T C -2.094 172.606 174.700 0.000 0.000 1.045 85 T CA -1.568 60.546 62.100 0.025 0.000 1.071 85 T CB 0.536 69.422 68.868 0.030 0.000 0.985 85 T HN 0.399 nan 8.240 nan 0.000 0.537 86 P HA -0.068 nan 4.420 nan 0.000 0.216 86 P C 1.201 178.473 177.300 -0.046 0.000 1.150 86 P CA 1.008 64.072 63.100 -0.060 0.000 0.837 86 P CB 0.052 31.721 31.700 -0.051 0.000 0.786 87 E N -0.128 120.063 120.200 -0.014 0.000 2.077 87 E HA -0.170 4.181 4.350 0.001 0.000 0.193 87 E C 1.969 178.572 176.600 0.004 0.000 0.989 87 E CA 1.136 57.533 56.400 -0.005 0.000 0.800 87 E CB -0.820 28.884 29.700 0.007 0.000 0.746 87 E HN 0.410 nan 8.360 nan 0.000 0.452 88 E N 0.061 120.270 120.200 0.014 0.000 2.077 88 E HA -0.145 4.206 4.350 0.001 0.000 0.193 88 E C 2.051 178.665 176.600 0.024 0.000 0.989 88 E CA 0.903 57.323 56.400 0.033 0.000 0.800 88 E CB -0.134 29.602 29.700 0.060 0.000 0.746 88 E HN 0.274 nan 8.360 nan 0.000 0.452 89 I N 0.369 120.932 120.570 -0.011 0.000 2.202 89 I HA -0.235 3.935 4.170 0.001 0.000 0.242 89 I C 2.337 178.438 176.117 -0.027 0.000 1.091 89 I CA 0.703 61.983 61.300 -0.034 0.000 1.368 89 I CB -0.207 37.703 38.000 -0.150 0.000 1.058 89 I HN -0.022 nan 8.210 nan 0.000 0.410 90 V N 0.604 120.494 119.914 -0.041 0.000 2.343 90 V HA -0.218 3.902 4.120 0.001 0.000 0.247 90 V C 2.474 178.573 176.094 0.009 0.000 1.051 90 V CA 1.693 63.974 62.300 -0.031 0.000 1.036 90 V CB -0.591 31.210 31.823 -0.037 0.000 0.654 90 V HN 0.388 nan 8.190 nan 0.000 0.451 91 E N -0.089 120.125 120.200 0.024 0.000 2.208 91 E HA -0.168 4.182 4.350 0.001 0.000 0.193 91 E C 2.276 178.930 176.600 0.090 0.000 0.988 91 E CA 0.708 57.137 56.400 0.049 0.000 0.828 91 E CB -0.301 29.423 29.700 0.041 0.000 0.763 91 E HN 0.398 nan 8.360 nan 0.000 0.478 92 R N 1.300 121.858 120.500 0.096 0.000 2.075 92 R HA -0.003 4.337 4.340 0.001 0.000 0.232 92 R C 2.083 178.548 176.300 0.276 0.000 1.126 92 R CA 1.580 57.784 56.100 0.173 0.000 0.963 92 R CB -0.732 29.640 30.300 0.119 0.000 0.858 92 R HN 0.121 nan 8.270 nan 0.000 0.435 93 A N 0.534 123.437 122.820 0.139 0.000 1.883 93 A HA -0.196 4.125 4.320 0.001 0.000 0.217 93 A C 2.261 179.869 177.584 0.040 0.000 1.186 93 A CA 1.721 53.792 52.037 0.057 0.000 0.624 93 A CB -0.642 18.349 19.000 -0.016 0.000 0.822 93 A HN 0.404 nan 8.150 nan 0.000 0.444 94 R N -1.001 119.536 120.500 0.061 0.000 2.091 94 R HA -0.154 4.186 4.340 0.001 0.000 0.238 94 R C 2.047 178.416 176.300 0.115 0.000 1.136 94 R CA 1.722 57.859 56.100 0.061 0.000 0.959 94 R CB -0.406 29.929 30.300 0.058 0.000 0.856 94 R HN 0.452 nan 8.270 nan 0.000 0.437 95 L N 0.471 121.818 121.223 0.207 0.000 2.083 95 L HA -0.066 4.275 4.340 0.001 0.000 0.209 95 L C 2.249 179.302 176.870 0.304 0.000 1.083 95 L CA 2.021 57.066 54.840 0.341 0.000 0.752 95 L CB -0.540 41.768 42.059 0.414 0.000 0.899 95 L HN 0.239 nan 8.230 nan 0.000 0.433 96 A N -1.184 121.640 122.820 0.007 0.000 1.908 96 A HA -0.167 4.153 4.320 0.001 0.000 0.218 96 A C 2.241 179.662 177.584 -0.270 0.000 1.181 96 A CA 2.067 53.700 52.037 -0.674 0.000 0.627 96 A CB -1.097 17.320 19.000 -0.971 0.000 0.818 96 A HN 0.293 nan 8.150 nan 0.000 0.445 97 V N -0.077 119.769 119.914 -0.114 0.000 2.343 97 V HA -0.335 3.786 4.120 0.001 0.000 0.247 97 V C 2.589 178.689 176.094 0.010 0.000 1.051 97 V CA 2.246 64.513 62.300 -0.056 0.000 1.036 97 V CB -1.051 30.749 31.823 -0.037 0.000 0.654 97 V HN 0.648 nan 8.190 nan 0.000 0.451 98 Q N -0.964 118.882 119.800 0.076 0.000 2.181 98 Q HA -0.190 4.150 4.340 0.001 0.000 0.205 98 Q C 1.874 177.911 176.000 0.061 0.000 0.980 98 Q CA 1.701 57.559 55.803 0.090 0.000 0.862 98 Q CB -0.195 28.633 28.738 0.151 0.000 0.905 98 Q HN 0.610 nan 8.270 nan 0.000 0.429 99 F N -0.940 118.967 119.950 -0.071 0.000 2.811 99 F HA 0.164 4.692 4.527 0.000 0.000 0.301 99 F C 1.438 177.168 175.800 -0.117 0.000 1.151 99 F CA 0.872 58.819 58.000 -0.088 0.000 1.412 99 F CB 0.564 39.467 39.000 -0.162 0.000 1.113 99 F HN 0.166 nan 8.300 nan 0.000 0.579 100 G N -0.234 108.574 108.800 0.014 0.000 2.176 100 G HA2 -0.142 3.818 3.960 0.001 0.000 0.232 100 G HA3 -0.142 3.818 3.960 0.001 0.000 0.232 100 G C 0.443 175.322 174.900 -0.035 0.000 0.986 100 G CA -0.240 44.854 45.100 -0.010 0.000 0.643 100 G HN 0.589 nan 8.290 nan 0.000 0.522 101 A N 0.066 122.824 122.820 -0.103 0.000 2.520 101 A HA 0.590 4.911 4.320 0.001 0.000 0.245 101 A C 1.147 178.675 177.584 -0.094 0.000 1.072 101 A CA 1.320 53.273 52.037 -0.140 0.000 0.761 101 A CB 0.219 19.057 19.000 -0.271 0.000 1.004 101 A HN 0.462 nan 8.150 nan 0.000 0.499 102 K N 0.697 121.061 120.400 -0.059 0.000 2.354 102 K HA 0.114 4.434 4.320 0.001 0.000 0.194 102 K C -0.291 176.168 176.600 -0.234 0.000 1.038 102 K CA 0.636 56.890 56.287 -0.055 0.000 1.052 102 K CB 0.644 33.219 32.500 0.126 0.000 0.861 102 K HN 0.665 nan 8.250 nan 0.000 0.535 103 T N 1.274 115.716 114.554 -0.188 0.000 2.886 103 T HA 0.419 4.770 4.350 0.001 0.000 0.292 103 T C -0.932 173.655 174.700 -0.188 0.000 1.012 103 T CA -0.647 61.314 62.100 -0.231 0.000 0.982 103 T CB 1.849 70.634 68.868 -0.139 0.000 1.018 103 T HN -0.132 nan 8.240 nan 0.000 0.451 104 I N 3.341 123.792 120.570 -0.198 0.000 2.378 104 I HA 0.421 4.592 4.170 0.001 0.000 0.291 104 I C -0.184 175.864 176.117 -0.115 0.000 0.992 104 I CA -0.968 60.242 61.300 -0.149 0.000 1.154 104 I CB 1.439 39.352 38.000 -0.145 0.000 1.315 104 I HN 0.336 nan 8.210 nan 0.000 0.448 105 V N 7.268 127.137 119.914 -0.076 0.000 2.398 105 V HA 0.418 4.539 4.120 0.001 0.000 0.286 105 V C 0.186 176.264 176.094 -0.026 0.000 1.026 105 V CA -0.636 61.628 62.300 -0.060 0.000 0.868 105 V CB 1.863 33.660 31.823 -0.043 0.000 0.982 105 V HN 0.416 nan 8.190 nan 0.000 0.443 106 L N 5.375 126.583 121.223 -0.025 0.000 2.265 106 L HA 0.601 4.942 4.340 0.001 0.000 0.289 106 L C -0.141 176.794 176.870 0.108 0.000 1.033 106 L CA -0.038 54.859 54.840 0.095 0.000 0.814 106 L CB 1.298 43.365 42.059 0.013 0.000 1.203 106 L HN 0.686 nan 8.230 nan 0.000 0.423 107 Q N 2.672 122.509 119.800 0.061 0.000 2.394 107 Q HA 0.720 5.061 4.340 0.001 0.000 0.273 107 Q C -1.138 174.633 176.000 -0.382 0.000 1.089 107 Q CA -0.490 55.254 55.803 -0.097 0.000 0.812 107 Q CB 2.656 31.343 28.738 -0.085 0.000 1.353 107 Q HN 0.769 nan 8.270 nan 0.000 0.438 108 S N 0.739 116.267 115.700 -0.287 0.000 2.615 108 S HA 0.734 5.204 4.470 0.001 0.000 0.269 108 S C -0.099 174.482 174.600 -0.031 0.000 1.161 108 S CA -0.557 57.413 58.200 -0.384 0.000 0.817 108 S CB 0.786 63.403 63.200 -0.973 0.000 1.131 108 S HN 0.787 nan 8.310 nan 0.000 0.467 109 G N -0.137 108.644 108.800 -0.031 0.000 2.699 109 G HA2 0.354 4.314 3.960 0.001 0.000 0.246 109 G HA3 0.354 4.314 3.960 0.001 0.000 0.246 109 G C -0.422 174.539 174.900 0.102 0.000 1.219 109 G CA -0.609 44.487 45.100 -0.007 0.000 0.866 109 G HN 0.784 nan 8.290 nan 0.000 0.572 110 E N 0.709 121.002 120.200 0.155 0.000 1.775 110 E HA 0.018 4.368 4.350 0.001 0.000 0.266 110 E C -0.731 176.105 176.600 0.394 0.000 1.191 110 E CA -0.044 56.573 56.400 0.363 0.000 1.048 110 E CB 0.386 30.136 29.700 0.084 0.000 1.081 110 E HN 0.324 nan 8.360 nan 0.000 0.434 111 D N 3.442 124.081 120.400 0.397 0.000 2.412 111 D HA 0.137 4.777 4.640 0.001 0.000 0.224 111 D C -1.829 174.669 176.300 0.329 0.000 1.093 111 D CA -2.656 51.507 54.000 0.271 0.000 0.850 111 D CB 1.466 42.350 40.800 0.141 0.000 1.046 111 D HN 0.037 nan 8.370 nan 0.000 0.507 112 P HA -0.136 nan 4.420 nan 0.000 0.218 112 P C 0.272 177.657 177.300 0.142 0.000 1.146 112 P CA 0.719 63.998 63.100 0.298 0.000 0.813 112 P CB -0.121 31.757 31.700 0.296 0.000 0.778 116 P HA 0.171 nan 4.420 nan 0.000 0.252 116 P C 0.346 177.640 177.300 -0.009 0.000 1.211 116 P CA 0.685 63.572 63.100 -0.355 0.000 0.824 116 P CB 0.737 31.898 31.700 -0.898 0.000 1.077 117 D N 0.265 120.569 120.400 -0.161 0.000 2.149 117 D HA -0.080 4.560 4.640 0.001 0.000 0.201 117 D C 2.088 178.332 176.300 -0.094 0.000 0.972 117 D CA 0.917 54.857 54.000 -0.099 0.000 0.835 117 D CB -0.516 40.206 40.800 -0.130 0.000 0.966 117 D HN -0.025 nan 8.370 nan 0.000 0.476 118 V N 1.662 121.478 119.914 -0.165 0.000 2.343 118 V HA -0.206 3.914 4.120 0.001 0.000 0.247 118 V C 2.478 178.458 176.094 -0.189 0.000 1.051 118 V CA 0.915 63.105 62.300 -0.184 0.000 1.036 118 V CB -0.271 31.401 31.823 -0.252 0.000 0.654 118 V HN 0.157 nan 8.190 nan 0.000 0.451 119 I N 0.495 120.938 120.570 -0.211 0.000 2.163 119 I HA -0.218 3.953 4.170 0.001 0.000 0.243 119 I C 2.627 178.612 176.117 -0.221 0.000 1.085 119 I CA 1.763 62.855 61.300 -0.347 0.000 1.347 119 I CB -1.462 36.149 38.000 -0.649 0.000 1.044 119 I HN 0.301 nan 8.210 nan 0.000 0.408 120 S N 0.727 116.430 115.700 0.006 0.000 2.370 120 S HA -0.204 4.267 4.470 0.001 0.000 0.226 120 S C 1.615 176.208 174.600 -0.012 0.000 1.033 120 S CA 1.565 59.820 58.200 0.090 0.000 1.011 120 S CB -0.291 63.003 63.200 0.156 0.000 0.852 120 S HN 0.449 nan 8.310 nan 0.000 0.457 121 D N 1.217 121.588 120.400 -0.049 0.000 2.097 121 D HA -0.035 4.606 4.640 0.001 0.000 0.195 121 D C 1.885 178.136 176.300 -0.082 0.000 0.989 121 D CA 0.887 54.852 54.000 -0.058 0.000 0.827 121 D CB -0.391 40.369 40.800 -0.068 0.000 0.966 121 D HN 0.356 nan 8.370 nan 0.000 0.456 122 I N 0.503 120.994 120.570 -0.132 0.000 2.179 122 I HA -0.226 3.944 4.170 0.001 0.000 0.242 122 I C 2.462 178.496 176.117 -0.140 0.000 1.088 122 I CA 0.567 61.772 61.300 -0.159 0.000 1.357 122 I CB -0.149 37.695 38.000 -0.261 0.000 1.051 122 I HN -0.121 nan 8.210 nan 0.000 0.409 123 V N 0.932 120.760 119.914 -0.143 0.000 2.332 123 V HA -0.313 3.808 4.120 0.001 0.000 0.248 123 V C 2.429 178.485 176.094 -0.062 0.000 1.055 123 V CA 1.879 64.115 62.300 -0.106 0.000 1.038 123 V CB -0.722 31.053 31.823 -0.079 0.000 0.651 123 V HN 0.395 nan 8.190 nan 0.000 0.450 124 K N -0.453 119.922 120.400 -0.040 0.000 2.063 124 K HA -0.190 4.131 4.320 0.001 0.000 0.208 124 K C 2.213 178.796 176.600 -0.029 0.000 1.048 124 K CA 1.452 57.726 56.287 -0.022 0.000 0.928 124 K CB -0.190 32.304 32.500 -0.011 0.000 0.713 124 K HN 0.425 nan 8.250 nan 0.000 0.442 125 E N 0.790 120.965 120.200 -0.042 0.000 2.072 125 E HA -0.107 4.243 4.350 0.001 0.000 0.190 125 E C 2.064 178.639 176.600 -0.041 0.000 0.982 125 E CA 0.941 57.319 56.400 -0.036 0.000 0.803 125 E CB -0.141 29.535 29.700 -0.041 0.000 0.755 125 E HN 0.360 nan 8.360 nan 0.000 0.453 126 I N 1.081 121.614 120.570 -0.062 0.000 2.315 126 I HA -0.209 3.962 4.170 0.001 0.000 0.248 126 I C 2.161 178.233 176.117 -0.074 0.000 1.117 126 I CA 0.827 62.083 61.300 -0.073 0.000 1.404 126 I CB -0.179 37.760 38.000 -0.101 0.000 1.071 126 I HN -0.087 nan 8.210 nan 0.000 0.419 127 K N 1.395 121.756 120.400 -0.065 0.000 2.209 127 K HA -0.139 4.181 4.320 0.001 0.000 0.204 127 K C 1.868 178.464 176.600 -0.006 0.000 1.048 127 K CA 1.120 57.377 56.287 -0.050 0.000 0.940 127 K CB -0.294 32.192 32.500 -0.024 0.000 0.729 127 K HN 0.389 nan 8.250 nan 0.000 0.451 128 K N 0.108 120.505 120.400 -0.005 0.000 2.281 128 K HA -0.011 4.309 4.320 0.001 0.000 0.203 128 K C 1.793 178.404 176.600 0.019 0.000 1.046 128 K CA 0.892 57.187 56.287 0.013 0.000 0.938 128 K CB -0.062 32.441 32.500 0.005 0.000 0.737 128 K HN 0.131 nan 8.250 nan 0.000 0.458 129 M N -0.216 119.385 119.600 0.002 0.000 2.561 129 M HA 0.061 4.541 4.480 0.001 0.000 0.238 129 M C 0.457 176.777 176.300 0.033 0.000 1.131 129 M CA 0.336 55.641 55.300 0.009 0.000 1.046 129 M CB 0.559 33.151 32.600 -0.014 0.000 1.532 129 M HN 0.367 nan 8.290 nan 0.000 0.497 130 G N 1.821 110.661 108.800 0.066 0.000 2.225 130 G HA2 -0.179 3.782 3.960 0.001 0.000 0.264 130 G HA3 -0.179 3.782 3.960 0.001 0.000 0.264 130 G C -0.171 174.873 174.900 0.240 0.000 1.060 130 G CA 0.254 45.472 45.100 0.198 0.000 0.833 130 G HN 0.520 nan 8.290 nan 0.000 0.498 131 V N -3.786 116.042 119.914 -0.144 0.000 3.102 131 V HA 0.993 5.114 4.120 0.001 0.000 0.312 131 V C 0.524 175.836 176.094 -1.303 0.000 1.135 131 V CA -0.759 61.133 62.300 -0.679 0.000 1.022 131 V CB 1.655 33.245 31.823 -0.388 0.000 1.056 131 V HN 1.810 nan 8.190 nan 0.000 0.436 132 A N 1.287 123.068 122.820 -1.732 0.000 2.371 132 A HA 0.712 5.032 4.320 0.001 0.000 0.257 132 A C -0.229 177.042 177.584 -0.522 0.000 1.089 132 A CA -0.352 51.006 52.037 -1.131 0.000 0.794 132 A CB 0.599 19.160 19.000 -0.733 0.000 1.029 132 A HN 1.394 nan 8.150 nan 0.000 0.488 133 V N 2.332 122.054 119.914 -0.320 0.000 2.409 133 V HA 0.469 4.589 4.120 0.001 0.000 0.291 133 V C 0.050 176.091 176.094 -0.088 0.000 1.020 133 V CA -0.310 61.881 62.300 -0.181 0.000 0.848 133 V CB 1.727 33.465 31.823 -0.142 0.000 0.990 133 V HN 0.952 nan 8.190 nan 0.000 0.430 134 T N 6.569 121.071 114.554 -0.086 0.000 2.797 134 T HA 0.663 5.013 4.350 0.001 0.000 0.279 134 T C -0.376 174.251 174.700 -0.122 0.000 0.991 134 T CA -0.323 61.743 62.100 -0.056 0.000 0.979 134 T CB 1.054 69.889 68.868 -0.055 0.000 0.943 134 T HN 0.332 nan 8.240 nan 0.000 0.444 135 L N 2.090 123.190 121.223 -0.204 0.000 2.334 135 L HA 0.711 5.052 4.340 0.001 0.000 0.275 135 L C 0.462 176.880 176.870 -0.755 0.000 1.036 135 L CA -0.712 53.876 54.840 -0.420 0.000 0.807 135 L CB 1.837 43.654 42.059 -0.402 0.000 1.231 135 L HN 0.594 nan 8.230 nan 0.000 0.438 136 S N 3.005 118.408 115.700 -0.495 0.000 2.386 136 S HA 0.445 4.916 4.470 0.001 0.000 0.152 136 S C 0.017 174.562 174.600 -0.092 0.000 1.511 136 S CA -0.470 57.513 58.200 -0.363 0.000 1.246 136 S CB 0.132 63.241 63.200 -0.152 0.000 1.338 136 S HN 0.605 nan 8.310 nan 0.000 0.409 137 L N 2.337 123.592 121.223 0.053 0.000 2.858 137 L HA 0.515 4.855 4.340 0.001 0.000 0.251 137 L C 1.235 178.508 176.870 0.672 0.000 1.149 137 L CA 0.012 55.077 54.840 0.374 0.000 0.955 137 L CB -0.058 42.229 42.059 0.379 0.000 1.289 137 L HN 0.757 nan 8.230 nan 0.000 0.542 138 G N 1.213 110.353 108.800 0.567 0.000 2.545 138 G HA2 -0.198 3.762 3.960 0.001 0.000 0.216 138 G HA3 -0.198 3.762 3.960 0.001 0.000 0.216 138 G C -0.606 174.509 174.900 0.359 0.000 1.314 138 G CA -0.686 44.638 45.100 0.372 0.000 0.906 138 G HN 0.234 nan 8.290 nan 0.000 0.563 139 E N -0.195 119.954 120.200 -0.084 0.000 2.167 139 E HA 0.527 4.877 4.350 0.001 0.000 0.284 139 E C -0.738 175.441 176.600 -0.702 0.000 1.016 139 E CA -0.084 56.206 56.400 -0.183 0.000 0.817 139 E CB 0.856 30.436 29.700 -0.201 0.000 1.080 139 E HN 0.441 nan 8.360 nan 0.000 0.397 140 W N 2.528 123.713 121.300 -0.191 0.000 3.032 140 W HA 0.340 5.000 4.660 0.001 0.000 0.341 140 W C -2.244 173.766 176.519 -0.849 0.000 1.202 140 W CA -2.041 55.018 57.345 -0.477 0.000 1.132 140 W CB 0.302 29.587 29.460 -0.291 0.000 1.465 140 W HN 0.370 nan 8.180 nan 0.000 0.576 141 P HA 0.033 nan 4.420 nan 0.000 0.268 141 P C 0.879 177.809 177.300 -0.617 0.000 1.208 141 P CA -0.107 62.627 63.100 -0.610 0.000 0.777 141 P CB 0.708 32.008 31.700 -0.666 0.000 0.875 142 R N 1.663 121.952 120.500 -0.352 0.000 2.117 142 R HA -0.222 4.119 4.340 0.001 0.000 0.243 142 R C 1.998 178.225 176.300 -0.122 0.000 1.143 142 R CA 2.106 58.103 56.100 -0.171 0.000 0.968 142 R CB -0.444 29.823 30.300 -0.054 0.000 0.863 142 R HN 0.444 nan 8.270 nan 0.000 0.444 143 E N -0.323 119.799 120.200 -0.130 0.000 2.153 143 E HA -0.178 4.172 4.350 0.001 0.000 0.194 143 E C 1.621 178.195 176.600 -0.044 0.000 0.988 143 E CA 1.389 57.764 56.400 -0.041 0.000 0.811 143 E CB -0.406 29.299 29.700 0.008 0.000 0.746 143 E HN 0.603 nan 8.360 nan 0.000 0.466 144 Y N -0.641 119.372 120.300 -0.478 0.000 2.184 144 Y HA -0.018 4.533 4.550 0.000 0.000 0.290 144 Y C 2.283 177.580 175.900 -1.004 0.000 1.129 144 Y CA 0.740 58.290 58.100 -0.916 0.000 1.144 144 Y CB -1.252 36.532 38.460 -1.128 0.000 0.995 144 Y HN 0.289 nan 8.280 nan 0.000 0.513 145 Y N 0.677 120.749 120.300 -0.379 0.000 2.207 145 Y HA -0.211 4.339 4.550 0.000 0.000 0.287 145 Y C 2.293 178.286 175.900 0.156 0.000 1.156 145 Y CA 0.914 59.001 58.100 -0.021 0.000 1.182 145 Y CB -1.049 37.407 38.460 -0.006 0.000 0.979 145 Y HN 0.298 nan 8.280 nan 0.000 0.521 146 E N 0.076 120.389 120.200 0.188 0.000 2.051 146 E HA -0.197 4.153 4.350 0.001 0.000 0.192 146 E C 2.099 178.750 176.600 0.085 0.000 0.991 146 E CA 1.288 57.768 56.400 0.134 0.000 0.799 146 E CB -0.187 29.551 29.700 0.065 0.000 0.748 146 E HN 0.428 nan 8.360 nan 0.000 0.449 147 K N 0.048 120.435 120.400 -0.021 0.000 2.097 147 K HA -0.148 4.172 4.320 0.001 0.000 0.206 147 K C 1.893 178.587 176.600 0.157 0.000 1.049 147 K CA 1.239 57.517 56.287 -0.016 0.000 0.933 147 K CB -0.075 32.334 32.500 -0.151 0.000 0.717 147 K HN 0.222 nan 8.250 nan 0.000 0.442 148 W N 1.470 122.879 121.300 0.181 0.000 2.436 148 W HA -0.049 4.611 4.660 -0.000 0.000 0.284 148 W C 2.084 178.696 176.519 0.156 0.000 1.225 148 W CA 0.505 57.970 57.345 0.199 0.000 1.271 148 W CB -0.653 29.013 29.460 0.343 0.000 1.114 148 W HN 0.033 nan 8.180 nan 0.000 0.559 149 K N 1.095 121.687 120.400 0.320 0.000 2.057 149 K HA -0.146 4.174 4.320 0.001 0.000 0.206 149 K C 1.736 178.349 176.600 0.022 0.000 1.050 149 K CA 1.679 57.959 56.287 -0.011 0.000 0.935 149 K CB -0.397 32.000 32.500 -0.170 0.000 0.715 149 K HN 0.036 nan 8.250 nan 0.000 0.439 150 E N -0.489 119.751 120.200 0.066 0.000 2.160 150 E HA -0.159 4.191 4.350 0.001 0.000 0.195 150 E C 1.679 178.314 176.600 0.059 0.000 0.991 150 E CA 1.065 57.495 56.400 0.049 0.000 0.810 150 E CB -0.141 29.586 29.700 0.045 0.000 0.742 150 E HN 0.425 nan 8.360 nan 0.000 0.466 151 A N -0.036 122.844 122.820 0.100 0.000 2.168 151 A HA 0.142 4.462 4.320 0.001 0.000 0.215 151 A C 1.784 179.403 177.584 0.058 0.000 1.152 151 A CA 1.128 53.218 52.037 0.087 0.000 0.716 151 A CB -0.120 18.961 19.000 0.136 0.000 0.794 151 A HN 0.375 nan 8.150 nan 0.000 0.465 152 G N -2.640 106.192 108.800 0.054 0.000 2.205 152 G HA2 0.207 4.168 3.960 0.001 0.000 0.180 152 G HA3 0.207 4.168 3.960 0.001 0.000 0.180 152 G C 0.370 175.283 174.900 0.021 0.000 1.004 152 G CA 0.039 45.157 45.100 0.030 0.000 0.670 152 G HN 1.461 nan 8.290 nan 0.000 0.496 153 A N 0.306 123.159 122.820 0.056 0.000 2.531 153 A HA 0.507 4.827 4.320 0.001 0.000 0.236 153 A C 1.095 178.695 177.584 0.026 0.000 1.062 153 A CA 1.124 53.213 52.037 0.087 0.000 0.760 153 A CB 0.268 19.441 19.000 0.289 0.000 0.995 153 A HN 0.254 nan 8.150 nan 0.000 0.501 154 D N 0.930 121.369 120.400 0.066 0.000 2.394 154 D HA 0.077 4.717 4.640 0.001 0.000 0.226 154 D C 0.424 176.839 176.300 0.191 0.000 0.990 154 D CA 0.859 54.904 54.000 0.076 0.000 0.902 154 D CB 0.366 41.204 40.800 0.063 0.000 1.038 154 D HN 0.639 nan 8.370 nan 0.000 0.499 155 R N -0.610 120.061 120.500 0.285 0.000 2.808 155 R HA 0.537 4.878 4.340 0.001 0.000 0.272 155 R C -1.524 174.987 176.300 0.351 0.000 0.995 155 R CA -0.763 55.536 56.100 0.330 0.000 0.917 155 R CB 2.071 32.464 30.300 0.154 0.000 1.217 155 R HN -0.055 nan 8.270 nan 0.000 0.471 156 Y N 1.181 121.537 120.300 0.092 0.000 2.396 156 Y HA 0.383 4.933 4.550 0.000 0.000 0.332 156 Y C -1.316 174.548 175.900 -0.059 0.000 1.034 156 Y CA -0.812 57.230 58.100 -0.097 0.000 1.057 156 Y CB 1.612 39.770 38.460 -0.503 0.000 1.220 156 Y HN 0.379 nan 8.280 nan 0.000 0.440 157 L N 7.199 128.402 121.223 -0.033 0.000 2.272 157 L HA 0.484 4.824 4.340 0.001 0.000 0.289 157 L C -1.128 175.831 176.870 0.148 0.000 1.032 157 L CA -0.848 54.017 54.840 0.042 0.000 0.810 157 L CB 1.398 43.443 42.059 -0.023 0.000 1.205 157 L HN 0.503 nan 8.230 nan 0.000 0.422 158 L N 4.806 126.124 121.223 0.158 0.000 2.489 158 L HA 0.367 4.707 4.340 0.001 0.000 0.257 158 L C 0.000 176.914 176.870 0.074 0.000 1.215 158 L CA -0.090 54.853 54.840 0.172 0.000 0.915 158 L CB 0.651 42.825 42.059 0.191 0.000 1.146 158 L HN 0.470 nan 8.230 nan 0.000 0.494 159 R N 2.127 122.658 120.500 0.053 0.000 2.583 159 R HA 0.059 4.399 4.340 0.001 0.000 0.274 159 R C 1.173 177.495 176.300 0.037 0.000 0.998 159 R CA 0.468 56.568 56.100 0.001 0.000 1.081 159 R CB 0.346 30.624 30.300 -0.036 0.000 0.940 159 R HN 0.649 nan 8.270 nan 0.000 0.413 160 H N 2.657 121.745 119.070 0.030 0.000 2.547 160 H HA -0.022 4.534 4.556 0.001 0.000 0.272 160 H C -0.023 175.403 175.328 0.163 0.000 0.989 160 H CA 0.774 56.880 56.048 0.097 0.000 1.214 160 H CB 0.381 30.183 29.762 0.068 0.000 1.389 160 H HN 0.725 nan 8.280 nan 0.000 0.577 161 E N 0.279 120.267 120.200 -0.353 0.000 4.458 161 E HA -0.229 4.122 4.350 0.001 0.000 0.172 161 E C 0.437 176.858 176.600 -0.299 0.000 1.192 161 E CA 1.990 58.214 56.400 -0.294 0.000 2.456 161 E CB -1.598 27.977 29.700 -0.209 0.000 1.755 161 E HN 0.532 nan 8.360 nan 0.000 0.473 162 T N -1.377 113.136 114.554 -0.069 0.000 3.193 162 T HA 0.651 5.001 4.350 0.001 0.000 0.332 162 T C -0.362 174.427 174.700 0.148 0.000 1.208 162 T CA 0.381 62.487 62.100 0.010 0.000 1.080 162 T CB 1.667 70.507 68.868 -0.046 0.000 1.180 162 T HN 0.345 nan 8.240 nan 0.000 0.469 163 A N 3.797 126.590 122.820 -0.044 0.000 2.251 163 A HA 0.271 4.591 4.320 0.001 0.000 0.209 163 A C 0.988 178.138 177.584 -0.723 0.000 1.187 163 A CA -0.085 51.595 52.037 -0.595 0.000 0.823 163 A CB -0.304 18.401 19.000 -0.492 0.000 0.846 163 A HN 0.687 nan 8.150 nan 0.000 0.486 164 N N 0.836 119.329 118.700 -0.345 0.000 2.415 164 N HA 0.177 4.918 4.740 0.001 0.000 0.246 164 N C -2.201 173.179 175.510 -0.216 0.000 1.078 164 N CA -1.816 51.080 53.050 -0.257 0.000 0.942 164 N CB 1.349 39.762 38.487 -0.124 0.000 1.140 164 N HN -0.038 nan 8.380 nan 0.000 0.501 165 P HA -0.077 nan 4.420 nan 0.000 0.221 165 P C 1.392 178.703 177.300 0.018 0.000 1.150 165 P CA 0.515 63.555 63.100 -0.099 0.000 0.800 165 P CB 0.540 32.203 31.700 -0.061 0.000 0.787 166 V N -0.347 119.559 119.914 -0.014 0.000 2.323 166 V HA -0.181 3.940 4.120 0.001 0.000 0.244 166 V C 2.362 178.467 176.094 0.019 0.000 1.041 166 V CA 1.354 63.658 62.300 0.005 0.000 1.025 166 V CB -1.210 30.606 31.823 -0.013 0.000 0.656 166 V HN 0.042 nan 8.190 nan 0.000 0.451 167 L N -0.314 120.911 121.223 0.003 0.000 2.042 167 L HA -0.206 4.134 4.340 0.001 0.000 0.210 167 L C 2.493 179.383 176.870 0.034 0.000 1.076 167 L CA 2.102 56.940 54.840 -0.004 0.000 0.749 167 L CB -1.049 40.989 42.059 -0.035 0.000 0.893 167 L HN 0.426 nan 8.230 nan 0.000 0.432 168 H N -0.323 118.738 119.070 -0.016 0.000 2.290 168 H HA -0.215 4.342 4.556 0.001 0.000 0.298 168 H C 2.367 177.722 175.328 0.044 0.000 1.087 168 H CA 2.157 58.228 56.048 0.038 0.000 1.291 168 H CB 0.187 30.001 29.762 0.088 0.000 1.369 168 H HN 0.205 nan 8.280 nan 0.000 0.492 169 R N 1.341 121.977 120.500 0.226 0.000 2.096 169 R HA -0.066 4.274 4.340 0.001 0.000 0.235 169 R C 2.409 178.742 176.300 0.055 0.000 1.127 169 R CA 1.520 57.702 56.100 0.138 0.000 0.968 169 R CB -0.141 30.214 30.300 0.092 0.000 0.861 169 R HN 0.279 nan 8.270 nan 0.000 0.440 170 K N -0.173 120.245 120.400 0.030 0.000 2.057 170 K HA -0.057 4.264 4.320 0.001 0.000 0.206 170 K C 1.929 178.514 176.600 -0.024 0.000 1.050 170 K CA 1.541 57.827 56.287 -0.003 0.000 0.935 170 K CB -0.124 32.370 32.500 -0.011 0.000 0.715 170 K HN 0.210 nan 8.250 nan 0.000 0.439 171 L N 0.301 121.509 121.223 -0.025 0.000 2.313 171 L HA -0.042 4.298 4.340 0.001 0.000 0.214 171 L C 0.698 177.506 176.870 -0.104 0.000 1.119 171 L CA 0.658 55.475 54.840 -0.037 0.000 0.809 171 L CB 0.062 42.147 42.059 0.043 0.000 0.933 171 L HN 0.027 nan 8.230 nan 0.000 0.449 172 R N 0.217 120.672 120.500 -0.076 0.000 2.651 172 R HA 0.194 4.534 4.340 0.001 0.000 0.282 172 R C -1.924 174.358 176.300 -0.029 0.000 1.565 172 R CA -1.265 54.783 56.100 -0.088 0.000 1.661 172 R CB 0.661 30.917 30.300 -0.074 0.000 1.189 172 R HN -0.068 nan 8.270 nan 0.000 0.621 173 P HA -0.128 nan 4.420 nan 0.000 0.228 173 P C -0.030 177.251 177.300 -0.030 0.000 1.151 173 P CA 0.995 64.075 63.100 -0.033 0.000 0.770 173 P CB 0.385 32.055 31.700 -0.049 0.000 0.786 174 D N -1.069 119.305 120.400 -0.044 0.000 2.355 174 D HA 0.021 4.662 4.640 0.001 0.000 0.218 174 D C 1.115 177.393 176.300 -0.037 0.000 1.004 174 D CA 0.892 54.863 54.000 -0.049 0.000 0.880 174 D CB 0.613 41.369 40.800 -0.075 0.000 0.911 174 D HN 0.239 nan 8.370 nan 0.000 0.528 175 T N -1.104 113.448 114.554 -0.004 0.000 2.627 175 T HA 0.395 4.746 4.350 0.001 0.000 0.294 175 T C -1.627 173.115 174.700 0.071 0.000 1.230 175 T CA -0.317 61.791 62.100 0.013 0.000 1.084 175 T CB 1.411 70.282 68.868 0.005 0.000 1.693 175 T HN 0.091 nan 8.240 nan 0.000 0.465 176 S N -0.524 115.219 115.700 0.073 0.000 2.588 176 S HA 0.512 4.982 4.470 0.001 0.000 0.269 176 S C 0.184 174.680 174.600 -0.174 0.000 1.157 176 S CA -0.500 57.730 58.200 0.051 0.000 0.824 176 S CB 0.874 64.079 63.200 0.007 0.000 1.126 176 S HN 0.690 nan 8.310 nan 0.000 0.464 177 F N 1.384 121.001 119.950 -0.554 0.000 2.171 177 F HA 0.035 4.562 4.527 0.001 0.000 0.300 177 F C 2.288 177.895 175.800 -0.321 0.000 1.090 177 F CA 2.197 59.713 58.000 -0.807 0.000 1.293 177 F CB -0.249 38.399 39.000 -0.587 0.000 1.013 177 F HN 0.950 nan 8.300 nan 0.000 0.486 178 E N 0.117 120.193 120.200 -0.206 0.000 2.058 178 E HA -0.332 4.018 4.350 0.001 0.000 0.194 178 E C 2.025 178.487 176.600 -0.231 0.000 0.997 178 E CA 1.682 57.964 56.400 -0.198 0.000 0.801 178 E CB -0.396 29.277 29.700 -0.045 0.000 0.746 178 E HN 0.469 nan 8.360 nan 0.000 0.450 179 N N 0.074 118.672 118.700 -0.171 0.000 2.120 179 N HA -0.175 4.565 4.740 0.001 0.000 0.188 179 N C 1.858 177.274 175.510 -0.156 0.000 1.024 179 N CA 1.283 54.253 53.050 -0.133 0.000 0.852 179 N CB -0.070 38.362 38.487 -0.092 0.000 1.003 179 N HN -0.020 nan 8.380 nan 0.000 0.424 180 R N 0.075 120.448 120.500 -0.213 0.000 2.091 180 R HA -0.045 4.295 4.340 0.001 0.000 0.238 180 R C 1.984 178.157 176.300 -0.212 0.000 1.136 180 R CA 1.008 57.010 56.100 -0.163 0.000 0.959 180 R CB -0.902 29.319 30.300 -0.132 0.000 0.856 180 R HN 0.341 nan 8.270 nan 0.000 0.437 181 L N 0.776 121.739 121.223 -0.435 0.000 2.017 181 L HA -0.041 4.300 4.340 0.001 0.000 0.208 181 L C 0.155 176.927 176.870 -0.163 0.000 1.073 181 L CA 1.485 56.125 54.840 -0.333 0.000 0.745 181 L CB -0.832 40.910 42.059 -0.528 0.000 0.894 181 L HN 0.161 nan 8.230 nan 0.000 0.432 185 L N 0.292 121.518 121.223 0.004 0.000 2.093 185 L HA -0.123 4.217 4.340 0.001 0.000 0.208 185 L C 2.280 179.168 176.870 0.030 0.000 1.085 185 L CA 1.877 56.723 54.840 0.010 0.000 0.755 185 L CB -0.699 41.357 42.059 -0.005 0.000 0.904 185 L HN 0.294 nan 8.230 nan 0.000 0.435 186 T N 0.318 114.891 114.554 0.032 0.000 2.777 186 T HA -0.114 4.237 4.350 0.001 0.000 0.266 186 T C 2.005 176.746 174.700 0.068 0.000 1.040 186 T CA 1.112 63.252 62.100 0.068 0.000 1.141 186 T CB -0.206 68.733 68.868 0.118 0.000 0.868 186 T HN 0.172 nan 8.240 nan 0.000 0.444 187 L N 0.470 121.664 121.223 -0.048 0.000 2.042 187 L HA -0.129 4.211 4.340 0.001 0.000 0.210 187 L C 2.673 179.626 176.870 0.138 0.000 1.076 187 L CA 1.466 56.241 54.840 -0.108 0.000 0.749 187 L CB -0.451 41.347 42.059 -0.436 0.000 0.893 187 L HN 0.202 nan 8.230 nan 0.000 0.432 188 K N -0.175 120.286 120.400 0.102 0.000 2.026 188 K HA -0.247 4.073 4.320 0.001 0.000 0.208 188 K C 2.089 178.758 176.600 0.115 0.000 1.048 188 K CA 1.623 57.984 56.287 0.123 0.000 0.929 188 K CB -0.154 32.393 32.500 0.078 0.000 0.713 188 K HN 0.293 nan 8.250 nan 0.000 0.439 189 E N 1.034 121.290 120.200 0.095 0.000 2.118 189 E HA -0.181 4.170 4.350 0.001 0.000 0.195 189 E C 1.652 178.310 176.600 0.097 0.000 0.992 189 E CA 0.880 57.328 56.400 0.080 0.000 0.804 189 E CB 0.040 29.780 29.700 0.067 0.000 0.741 189 E HN 0.248 nan 8.360 nan 0.000 0.458 190 L N -0.631 120.680 121.223 0.147 0.000 2.610 190 L HA 0.100 4.440 4.340 0.001 0.000 0.232 190 L C 1.454 178.372 176.870 0.080 0.000 1.149 190 L CA 0.546 55.473 54.840 0.145 0.000 0.872 190 L CB 0.116 42.330 42.059 0.258 0.000 0.992 190 L HN 0.453 nan 8.230 nan 0.000 0.447 191 G N -1.635 107.230 108.800 0.108 0.000 2.157 191 G HA2 -0.300 3.661 3.960 0.001 0.000 0.239 191 G HA3 -0.300 3.661 3.960 0.001 0.000 0.239 191 G C 0.009 174.950 174.900 0.069 0.000 0.982 191 G CA -0.563 44.572 45.100 0.059 0.000 0.650 191 G HN 0.225 nan 8.290 nan 0.000 0.527 192 Y N 1.538 121.887 120.300 0.082 0.000 2.497 192 Y HA 0.360 4.912 4.550 0.003 0.000 0.334 192 Y C 1.293 177.256 175.900 0.105 0.000 1.199 192 Y CA 0.018 58.179 58.100 0.102 0.000 1.425 192 Y CB 0.521 39.045 38.460 0.107 0.000 1.291 192 Y HN 0.221 nan 8.280 nan 0.000 0.562 193 E N 2.129 122.494 120.200 0.275 0.000 2.351 193 E HA 0.065 4.415 4.350 0.001 0.000 0.266 193 E C -0.675 176.073 176.600 0.247 0.000 1.031 193 E CA 0.185 56.715 56.400 0.218 0.000 0.911 193 E CB 0.378 30.179 29.700 0.167 0.000 0.986 193 E HN 0.506 nan 8.360 nan 0.000 0.446 194 T N 2.052 116.747 114.554 0.235 0.000 2.807 194 T HA 0.471 4.822 4.350 0.001 0.000 0.279 194 T C 0.033 174.870 174.700 0.229 0.000 0.993 194 T CA -0.801 61.440 62.100 0.234 0.000 0.970 194 T CB 1.605 70.629 68.868 0.261 0.000 0.950 194 T HN 0.506 nan 8.240 nan 0.000 0.441 195 G N 1.055 109.926 108.800 0.117 0.000 2.416 195 G HA2 0.707 4.667 3.960 0.001 0.000 0.324 195 G HA3 0.707 4.667 3.960 0.001 0.000 0.324 195 G C -0.408 174.404 174.900 -0.147 0.000 1.194 195 G CA -0.536 44.579 45.100 0.025 0.000 0.922 195 G HN 0.929 nan 8.290 nan 0.000 0.467 196 A N 1.054 123.668 122.820 -0.345 0.000 3.509 196 A HA 1.085 5.405 4.320 0.001 0.000 0.188 196 A C 0.531 178.080 177.584 -0.058 0.000 1.116 196 A CA -0.128 51.695 52.037 -0.357 0.000 0.859 196 A CB 1.007 19.377 19.000 -1.051 0.000 1.471 196 A HN 2.535 nan 8.150 nan 0.000 0.606 197 G N -2.348 106.534 108.800 0.136 0.000 2.392 197 G HA2 0.548 4.508 3.960 0.001 0.000 0.677 197 G HA3 0.548 4.508 3.960 0.001 0.000 0.677 197 G C -0.533 174.185 174.900 -0.305 0.000 1.334 197 G CA 0.212 45.332 45.100 0.033 0.000 0.961 197 G HN 2.179 nan 8.290 nan 0.000 0.616 198 S N -0.866 114.680 115.700 -0.256 0.000 2.618 198 S HA 0.846 5.316 4.470 0.001 0.000 0.277 198 S C -0.194 174.293 174.600 -0.188 0.000 1.138 198 S CA -0.896 57.086 58.200 -0.362 0.000 0.844 198 S CB 1.934 64.921 63.200 -0.356 0.000 1.127 198 S HN 0.875 nan 8.310 nan 0.000 0.474 199 M N 1.471 120.950 119.600 -0.202 0.000 2.342 199 M HA 0.534 5.015 4.480 0.001 0.000 0.332 199 M C -1.077 175.170 176.300 -0.088 0.000 1.166 199 M CA -0.754 54.466 55.300 -0.135 0.000 1.086 199 M CB 1.614 34.111 32.600 -0.172 0.000 1.541 199 M HN 0.497 nan 8.290 nan 0.000 0.462 200 V N 1.264 121.158 119.914 -0.034 0.000 2.495 200 V HA 0.647 4.767 4.120 0.001 0.000 0.298 200 V C 0.614 176.732 176.094 0.039 0.000 1.031 200 V CA 0.009 62.303 62.300 -0.010 0.000 0.871 200 V CB 1.316 33.132 31.823 -0.011 0.000 0.988 200 V HN 1.116 nan 8.190 nan 0.000 0.432 201 G N 4.264 113.083 108.800 0.031 0.000 2.130 201 G HA2 -0.179 3.781 3.960 0.001 0.000 0.216 201 G HA3 -0.179 3.781 3.960 0.001 0.000 0.216 201 G C -0.058 174.882 174.900 0.067 0.000 0.999 201 G CA -0.157 44.988 45.100 0.075 0.000 0.686 201 G HN 0.587 nan 8.290 nan 0.000 0.515 202 L N 1.316 122.486 121.223 -0.087 0.000 2.483 202 L HA 0.275 4.615 4.340 0.001 0.000 0.276 202 L C -1.257 175.462 176.870 -0.252 0.000 1.213 202 L CA -1.480 53.154 54.840 -0.344 0.000 0.843 202 L CB 0.195 42.063 42.059 -0.319 0.000 1.107 202 L HN -0.012 nan 8.230 nan 0.000 0.487 203 P HA 0.049 nan 4.420 nan 0.000 0.267 203 P C 0.720 177.949 177.300 -0.118 0.000 1.209 203 P CA 0.615 63.616 63.100 -0.164 0.000 0.763 203 P CB 0.868 32.472 31.700 -0.161 0.000 0.816 204 G N 1.865 110.624 108.800 -0.068 0.000 2.195 204 G HA2 -0.263 3.698 3.960 0.001 0.000 0.246 204 G HA3 -0.263 3.698 3.960 0.001 0.000 0.246 204 G C 0.170 175.039 174.900 -0.051 0.000 0.984 204 G CA -0.070 44.998 45.100 -0.053 0.000 0.633 204 G HN 0.686 nan 8.290 nan 0.000 0.525 205 Q N 1.626 121.389 119.800 -0.062 0.000 2.286 205 Q HA 0.546 4.886 4.340 0.001 0.000 0.257 205 Q C 0.810 176.791 176.000 -0.031 0.000 0.941 205 Q CA 0.388 56.159 55.803 -0.054 0.000 0.912 205 Q CB 0.612 29.308 28.738 -0.069 0.000 1.192 205 Q HN 0.540 nan 8.270 nan 0.000 0.410 206 T N 0.429 114.968 114.554 -0.026 0.000 2.936 206 T HA 0.332 4.682 4.350 0.001 0.000 0.282 206 T C 1.439 176.134 174.700 -0.008 0.000 1.003 206 T CA -0.939 61.152 62.100 -0.015 0.000 1.005 206 T CB 0.656 69.515 68.868 -0.015 0.000 1.097 206 T HN 0.562 nan 8.240 nan 0.000 0.532 207 I N 0.769 121.338 120.570 -0.002 0.000 2.208 207 I HA -0.137 4.034 4.170 0.001 0.000 0.245 207 I C 2.058 178.178 176.117 0.005 0.000 1.097 207 I CA 1.482 62.785 61.300 0.005 0.000 1.363 207 I CB -1.176 36.827 38.000 0.005 0.000 1.051 207 I HN 0.706 nan 8.210 nan 0.000 0.413 208 D N 1.054 121.454 120.400 0.000 0.000 2.149 208 D HA -0.190 4.450 4.640 0.001 0.000 0.198 208 D C 1.765 178.064 176.300 -0.000 0.000 0.990 208 D CA 1.192 55.193 54.000 0.001 0.000 0.839 208 D CB -0.210 40.587 40.800 -0.004 0.000 0.948 208 D HN 0.322 nan 8.370 nan 0.000 0.460 209 D N 0.145 120.539 120.400 -0.010 0.000 2.117 209 D HA -0.095 4.545 4.640 0.001 0.000 0.197 209 D C 2.388 178.691 176.300 0.006 0.000 0.987 209 D CA 0.396 54.386 54.000 -0.018 0.000 0.829 209 D CB -0.255 40.526 40.800 -0.032 0.000 0.961 209 D HN 0.263 nan 8.370 nan 0.000 0.460 210 L N 0.446 121.677 121.223 0.013 0.000 2.046 210 L HA -0.138 4.202 4.340 0.001 0.000 0.208 210 L C 2.586 179.486 176.870 0.050 0.000 1.077 210 L CA 0.582 55.442 54.840 0.032 0.000 0.747 210 L CB -0.515 41.560 42.059 0.026 0.000 0.896 210 L HN -0.056 nan 8.230 nan 0.000 0.432 211 V N -0.076 119.862 119.914 0.040 0.000 2.332 211 V HA -0.310 3.810 4.120 0.001 0.000 0.248 211 V C 2.135 178.266 176.094 0.062 0.000 1.055 211 V CA 1.984 64.312 62.300 0.047 0.000 1.038 211 V CB -0.555 31.290 31.823 0.036 0.000 0.651 211 V HN 0.430 nan 8.190 nan 0.000 0.450 212 D N -0.198 120.233 120.400 0.051 0.000 2.144 212 D HA -0.146 4.494 4.640 0.001 0.000 0.199 212 D C 1.965 178.337 176.300 0.120 0.000 0.984 212 D CA 1.216 55.252 54.000 0.060 0.000 0.834 212 D CB -0.327 40.475 40.800 0.002 0.000 0.955 212 D HN 0.430 nan 8.370 nan 0.000 0.465 213 D N 0.236 120.714 120.400 0.131 0.000 2.097 213 D HA -0.089 4.552 4.640 0.001 0.000 0.195 213 D C 2.415 178.878 176.300 0.271 0.000 0.989 213 D CA 0.414 54.565 54.000 0.252 0.000 0.827 213 D CB -0.239 40.712 40.800 0.252 0.000 0.966 213 D HN 0.234 nan 8.370 nan 0.000 0.456 214 L N 0.372 121.697 121.223 0.170 0.000 2.012 214 L HA -0.173 4.168 4.340 0.001 0.000 0.210 214 L C 2.627 179.567 176.870 0.117 0.000 1.073 214 L CA 0.802 55.716 54.840 0.123 0.000 0.748 214 L CB -0.418 41.675 42.059 0.058 0.000 0.891 214 L HN 0.033 nan 8.230 nan 0.000 0.431 215 L N -1.530 119.765 121.223 0.121 0.000 2.141 215 L HA -0.212 4.128 4.340 0.001 0.000 0.209 215 L C 2.513 179.465 176.870 0.137 0.000 1.094 215 L CA 0.961 55.861 54.840 0.099 0.000 0.763 215 L CB -0.502 41.610 42.059 0.089 0.000 0.908 215 L HN 0.160 nan 8.230 nan 0.000 0.437 216 F N 0.803 120.794 119.950 0.067 0.000 2.102 216 F HA -0.233 4.295 4.527 0.001 0.000 0.298 216 F C 2.154 178.081 175.800 0.213 0.000 1.105 216 F CA 1.584 59.664 58.000 0.133 0.000 1.239 216 F CB -0.171 38.867 39.000 0.063 0.000 0.991 216 F HN -0.133 nan 8.300 nan 0.000 0.474 217 L N 0.121 121.492 121.223 0.247 0.000 2.046 217 L HA -0.224 4.116 4.340 0.001 0.000 0.208 217 L C 2.490 179.386 176.870 0.042 0.000 1.077 217 L CA 1.699 56.689 54.840 0.250 0.000 0.747 217 L CB -0.757 41.486 42.059 0.307 0.000 0.896 217 L HN 0.093 nan 8.230 nan 0.000 0.432 218 K N 0.763 121.160 120.400 -0.005 0.000 2.057 218 K HA -0.239 4.081 4.320 0.001 0.000 0.207 218 K C 1.980 178.491 176.600 -0.149 0.000 1.049 218 K CA 1.726 57.973 56.287 -0.068 0.000 0.931 218 K CB -0.209 32.261 32.500 -0.051 0.000 0.714 218 K HN 0.331 nan 8.250 nan 0.000 0.440 219 E N -0.829 119.243 120.200 -0.214 0.000 2.085 219 E HA -0.229 4.121 4.350 0.001 0.000 0.194 219 E C 1.252 177.506 176.600 -0.575 0.000 0.994 219 E CA 1.240 57.413 56.400 -0.379 0.000 0.801 219 E CB -0.089 29.334 29.700 -0.461 0.000 0.743 219 E HN 0.514 nan 8.360 nan 0.000 0.453 220 H N -0.565 118.185 119.070 -0.534 0.000 2.575 220 H HA 0.042 4.598 4.556 0.000 0.000 0.267 220 H C 0.130 174.965 175.328 -0.823 0.000 0.966 220 H CA 0.891 56.456 56.048 -0.805 0.000 1.165 220 H CB 0.334 29.291 29.762 -1.341 0.000 1.433 220 H HN 0.265 nan 8.280 nan 0.000 0.544 221 D N 0.296 120.433 120.400 -0.438 0.000 2.689 221 D HA -0.212 4.428 4.640 0.001 0.000 0.237 221 D C -0.684 175.500 176.300 -0.193 0.000 1.148 221 D CA 0.144 54.007 54.000 -0.228 0.000 0.656 221 D CB -2.008 38.703 40.800 -0.148 0.000 1.050 221 D HN 0.135 nan 8.370 nan 0.000 0.426 222 F N 0.192 120.149 119.950 0.011 0.000 2.496 222 F HA 0.137 4.664 4.527 0.000 0.000 0.344 222 F C 2.118 177.942 175.800 0.040 0.000 1.155 222 F CA -0.038 57.982 58.000 0.033 0.000 1.302 222 F CB 0.471 39.500 39.000 0.048 0.000 1.159 222 F HN -0.016 nan 8.300 nan 0.000 0.595 223 D N 1.380 121.936 120.400 0.261 0.000 2.149 223 D HA -0.047 4.593 4.640 0.001 0.000 0.201 223 D C 0.391 176.778 176.300 0.145 0.000 0.972 223 D CA 1.504 55.601 54.000 0.163 0.000 0.835 223 D CB 0.168 41.058 40.800 0.150 0.000 0.966 223 D HN 0.365 nan 8.370 nan 0.000 0.476 224 M N 0.127 119.827 119.600 0.166 0.000 2.530 224 M HA 0.380 4.861 4.480 0.001 0.000 0.307 224 M C -1.201 175.165 176.300 0.110 0.000 1.161 224 M CA -0.677 54.693 55.300 0.117 0.000 0.903 224 M CB 3.865 36.519 32.600 0.089 0.000 1.711 224 M HN -0.418 nan 8.290 nan 0.000 0.451 225 V N 1.267 121.234 119.914 0.088 0.000 2.524 225 V HA 0.657 4.777 4.120 0.001 0.000 0.297 225 V C -0.117 176.009 176.094 0.053 0.000 1.035 225 V CA -0.773 61.573 62.300 0.078 0.000 0.867 225 V CB 1.767 33.656 31.823 0.110 0.000 1.004 225 V HN 0.998 nan 8.190 nan 0.000 0.426 226 G N 5.229 114.050 108.800 0.034 0.000 2.384 226 G HA2 0.752 4.712 3.960 0.001 0.000 0.316 226 G HA3 0.752 4.712 3.960 0.001 0.000 0.316 226 G C -0.869 174.035 174.900 0.007 0.000 1.160 226 G CA -0.318 44.797 45.100 0.025 0.000 0.936 226 G HN 0.592 nan 8.290 nan 0.000 0.455 227 I N 1.856 122.430 120.570 0.006 0.000 2.498 227 I HA 0.694 4.865 4.170 0.001 0.000 0.290 227 I C 0.419 176.524 176.117 -0.020 0.000 1.032 227 I CA -0.651 60.641 61.300 -0.013 0.000 1.073 227 I CB 2.597 40.594 38.000 -0.006 0.000 1.251 227 I HN 0.606 nan 8.210 nan 0.000 0.426 228 G N 5.747 114.526 108.800 -0.034 0.000 2.692 228 G HA2 0.658 4.619 3.960 0.001 0.000 0.291 228 G HA3 0.658 4.619 3.960 0.001 0.000 0.291 228 G C -3.253 171.618 174.900 -0.049 0.000 1.423 228 G CA -1.177 43.900 45.100 -0.039 0.000 0.843 228 G HN 0.244 nan 8.290 nan 0.000 0.486 229 P HA 0.282 nan 4.420 nan 0.000 0.278 229 P C -0.601 176.673 177.300 -0.044 0.000 1.238 229 P CA -0.510 62.569 63.100 -0.035 0.000 0.794 229 P CB 1.173 32.854 31.700 -0.033 0.000 0.955 230 F N 3.890 123.770 119.950 -0.115 0.000 2.578 230 F HA 0.222 4.750 4.527 0.001 0.000 0.381 230 F C -0.283 175.465 175.800 -0.086 0.000 1.069 230 F CA -0.196 57.738 58.000 -0.109 0.000 1.231 230 F CB -0.251 38.697 39.000 -0.086 0.000 1.086 230 F HN 0.119 nan 8.300 nan 0.000 0.564 231 I N 8.967 129.041 120.570 -0.827 0.000 2.411 231 I HA 0.271 4.442 4.170 0.001 0.000 0.284 231 I C -2.226 173.400 176.117 -0.817 0.000 1.012 231 I CA -2.187 58.656 61.300 -0.762 0.000 1.119 231 I CB 1.574 39.278 38.000 -0.493 0.000 1.261 231 I HN 0.447 nan 8.210 nan 0.000 0.448 232 P HA 0.015 nan 4.420 nan 0.000 0.271 232 P C -0.939 176.343 177.300 -0.030 0.000 1.216 232 P CA 0.257 63.144 63.100 -0.355 0.000 0.776 232 P CB 0.728 32.349 31.700 -0.132 0.000 0.881 233 H N 4.823 123.917 119.070 0.041 0.000 2.466 233 H HA 0.245 4.802 4.556 0.001 0.000 0.338 233 H C -1.832 173.527 175.328 0.051 0.000 1.091 233 H CA -2.375 53.705 56.048 0.055 0.000 1.207 233 H CB 2.092 31.902 29.762 0.081 0.000 1.466 233 H HN 0.171 nan 8.280 nan 0.000 0.493 234 P HA -0.048 nan 4.420 nan 0.000 0.226 234 P C 0.026 177.435 177.300 0.181 0.000 1.153 234 P CA 0.805 63.953 63.100 0.081 0.000 0.777 234 P CB 0.579 32.262 31.700 -0.029 0.000 0.794 235 D N 0.238 120.870 120.400 0.386 0.000 2.722 235 D HA 0.096 4.737 4.640 0.001 0.000 0.239 235 D C 0.620 176.978 176.300 0.096 0.000 1.249 235 D CA 0.397 54.521 54.000 0.206 0.000 0.830 235 D CB 0.262 41.180 40.800 0.197 0.000 1.025 235 D HN 0.266 nan 8.370 nan 0.000 0.486 236 T N -3.998 110.630 114.554 0.122 0.000 2.896 236 T HA 0.403 4.753 4.350 0.001 0.000 0.297 236 T C -2.337 172.404 174.700 0.068 0.000 1.108 236 T CA -1.863 60.270 62.100 0.054 0.000 1.004 236 T CB 2.553 71.463 68.868 0.070 0.000 1.159 236 T HN -0.392 nan 8.240 nan 0.000 0.499 237 P HA 0.081 nan 4.420 nan 0.000 0.223 237 P C 0.841 178.182 177.300 0.068 0.000 1.144 237 P CA 0.830 63.952 63.100 0.036 0.000 0.783 237 P CB -0.045 31.657 31.700 0.003 0.000 0.771 238 L N -2.314 118.982 121.223 0.121 0.000 2.741 238 L HA 0.305 4.645 4.340 0.001 0.000 0.237 238 L C 2.009 179.023 176.870 0.239 0.000 1.178 238 L CA -0.110 54.842 54.840 0.187 0.000 0.973 238 L CB -0.597 41.612 42.059 0.249 0.000 1.255 238 L HN -0.095 nan 8.230 nan 0.000 0.498 239 A N 1.016 123.936 122.820 0.166 0.000 1.958 239 A HA -0.212 4.108 4.320 0.001 0.000 0.221 239 A C 1.757 179.403 177.584 0.105 0.000 1.178 239 A CA 1.853 53.970 52.037 0.133 0.000 0.642 239 A CB -0.319 18.740 19.000 0.097 0.000 0.816 239 A HN 0.500 nan 8.150 nan 0.000 0.453 240 N N 0.149 118.909 118.700 0.100 0.000 2.270 240 N HA 0.074 4.814 4.740 0.001 0.000 0.198 240 N C -0.260 175.307 175.510 0.095 0.000 1.117 240 N CA 0.142 53.238 53.050 0.076 0.000 0.845 240 N CB 0.261 38.782 38.487 0.055 0.000 0.980 240 N HN 0.487 nan 8.380 nan 0.000 0.486 241 E N 0.971 121.264 120.200 0.156 0.000 2.314 241 E HA 0.220 4.571 4.350 0.001 0.000 0.262 241 E C 0.160 176.883 176.600 0.205 0.000 1.093 241 E CA -0.202 56.314 56.400 0.194 0.000 0.908 241 E CB 1.494 31.359 29.700 0.276 0.000 1.091 241 E HN 0.022 nan 8.360 nan 0.000 0.425 242 K N 1.313 121.825 120.400 0.186 0.000 2.270 242 K HA 0.099 4.419 4.320 0.001 0.000 0.276 242 K C 0.386 177.091 176.600 0.174 0.000 1.023 242 K CA -0.315 56.052 56.287 0.133 0.000 0.955 242 K CB 0.665 33.225 32.500 0.100 0.000 0.975 242 K HN 0.366 nan 8.250 nan 0.000 0.471 243 K N 0.545 120.963 120.400 0.030 0.000 2.319 243 K HA 0.151 4.471 4.320 0.001 0.000 0.265 243 K C 0.307 176.944 176.600 0.061 0.000 1.000 243 K CA -0.606 55.646 56.287 -0.059 0.000 0.943 243 K CB 0.413 32.834 32.500 -0.132 0.000 0.950 243 K HN 0.606 nan 8.250 nan 0.000 0.485 244 G N 1.183 110.028 108.800 0.074 0.000 2.491 244 G HA2 -0.016 3.944 3.960 0.001 0.000 0.238 244 G HA3 -0.016 3.944 3.960 0.001 0.000 0.238 244 G C -0.889 174.048 174.900 0.061 0.000 1.277 244 G CA -0.397 44.756 45.100 0.089 0.000 0.851 244 G HN 0.809 nan 8.290 nan 0.000 0.573 245 D N 0.654 121.095 120.400 0.068 0.000 2.312 245 D HA 0.144 4.785 4.640 0.001 0.000 0.252 245 D C 1.003 177.365 176.300 0.103 0.000 1.150 245 D CA -0.526 53.526 54.000 0.086 0.000 0.870 245 D CB 0.555 41.399 40.800 0.074 0.000 1.153 245 D HN 0.162 nan 8.370 nan 0.000 0.457 246 F N 2.802 122.750 119.950 -0.002 0.000 2.102 246 F HA -0.177 4.351 4.527 0.001 0.000 0.298 246 F C 2.025 177.834 175.800 0.014 0.000 1.105 246 F CA 1.570 59.562 58.000 -0.012 0.000 1.239 246 F CB -0.431 38.553 39.000 -0.028 0.000 0.991 246 F HN 0.398 nan 8.300 nan 0.000 0.474 247 T N 1.386 115.981 114.554 0.067 0.000 2.746 247 T HA -0.200 4.150 4.350 0.001 0.000 0.267 247 T C 1.860 176.568 174.700 0.013 0.000 1.039 247 T CA 1.497 63.614 62.100 0.028 0.000 1.142 247 T CB -0.645 68.337 68.868 0.190 0.000 0.866 247 T HN 0.252 nan 8.240 nan 0.000 0.444 248 L N 1.271 122.510 121.223 0.026 0.000 2.046 248 L HA -0.076 4.264 4.340 0.001 0.000 0.208 248 L C 2.460 179.320 176.870 -0.017 0.000 1.077 248 L CA 1.847 56.706 54.840 0.030 0.000 0.747 248 L CB -1.240 40.840 42.059 0.035 0.000 0.896 248 L HN 0.186 nan 8.230 nan 0.000 0.432 249 T N -0.321 114.181 114.554 -0.087 0.000 2.788 249 T HA -0.177 4.173 4.350 0.001 0.000 0.268 249 T C 1.801 176.394 174.700 -0.179 0.000 1.044 249 T CA 1.573 63.600 62.100 -0.121 0.000 1.139 249 T CB -0.382 68.404 68.868 -0.135 0.000 0.867 249 T HN 0.266 nan 8.240 nan 0.000 0.454 250 L N 1.143 122.166 121.223 -0.334 0.000 2.093 250 L HA 0.011 4.352 4.340 0.001 0.000 0.208 250 L C 2.205 179.077 176.870 0.003 0.000 1.085 250 L CA 1.736 56.366 54.840 -0.351 0.000 0.755 250 L CB -0.430 41.209 42.059 -0.700 0.000 0.904 250 L HN 0.093 nan 8.230 nan 0.000 0.435 251 K N -1.390 119.116 120.400 0.176 0.000 2.103 251 K HA -0.174 4.146 4.320 0.001 0.000 0.207 251 K C 2.031 178.692 176.600 0.102 0.000 1.048 251 K CA 1.533 57.957 56.287 0.228 0.000 0.930 251 K CB -0.250 32.346 32.500 0.161 0.000 0.716 251 K HN 0.271 nan 8.250 nan 0.000 0.444 252 M N 0.522 120.150 119.600 0.045 0.000 2.117 252 M HA -0.136 4.344 4.480 0.001 0.000 0.262 252 M C 2.310 178.622 176.300 0.021 0.000 1.065 252 M CA 1.331 56.648 55.300 0.029 0.000 1.114 252 M CB -0.668 31.941 32.600 0.015 0.000 1.361 252 M HN -0.034 nan 8.290 nan 0.000 0.408 253 V N 0.582 120.495 119.914 -0.001 0.000 2.295 253 V HA -0.262 3.858 4.120 0.001 0.000 0.246 253 V C 2.724 178.828 176.094 0.017 0.000 1.049 253 V CA 1.955 64.251 62.300 -0.006 0.000 1.024 253 V CB -1.363 30.432 31.823 -0.047 0.000 0.648 253 V HN 0.491 nan 8.190 nan 0.000 0.447 254 A N -0.302 122.551 122.820 0.056 0.000 1.883 254 A HA -0.200 4.121 4.320 0.001 0.000 0.217 254 A C 2.211 179.816 177.584 0.034 0.000 1.186 254 A CA 2.053 54.143 52.037 0.088 0.000 0.624 254 A CB -0.627 18.513 19.000 0.234 0.000 0.822 254 A HN 0.504 nan 8.150 nan 0.000 0.444 255 L N -0.812 120.426 121.223 0.025 0.000 2.141 255 L HA -0.138 4.202 4.340 0.001 0.000 0.209 255 L C 2.743 179.568 176.870 -0.074 0.000 1.094 255 L CA 1.584 56.410 54.840 -0.024 0.000 0.763 255 L CB -0.695 41.362 42.059 -0.003 0.000 0.908 255 L HN 0.356 nan 8.230 nan 0.000 0.437 256 T N -0.939 113.596 114.554 -0.032 0.000 2.746 256 T HA -0.222 4.128 4.350 0.001 0.000 0.267 256 T C 2.002 176.667 174.700 -0.060 0.000 1.039 256 T CA 1.382 63.462 62.100 -0.033 0.000 1.142 256 T CB -0.168 68.711 68.868 0.018 0.000 0.866 256 T HN 0.148 nan 8.240 nan 0.000 0.444 257 R N 1.265 121.740 120.500 -0.041 0.000 2.081 257 R HA 0.083 4.423 4.340 0.001 0.000 0.235 257 R C 2.119 178.358 176.300 -0.102 0.000 1.131 257 R CA 1.393 57.462 56.100 -0.053 0.000 0.960 257 R CB -0.962 29.330 30.300 -0.015 0.000 0.856 257 R HN 0.441 nan 8.270 nan 0.000 0.436 258 I N 0.034 120.543 120.570 -0.100 0.000 2.252 258 I HA -0.247 3.924 4.170 0.001 0.000 0.245 258 I C 1.987 177.943 176.117 -0.268 0.000 1.102 258 I CA 1.121 62.357 61.300 -0.107 0.000 1.385 258 I CB -0.169 37.805 38.000 -0.042 0.000 1.064 258 I HN 0.139 nan 8.210 nan 0.000 0.414 259 L N -0.220 120.749 121.223 -0.424 0.000 2.109 259 L HA -0.052 4.288 4.340 0.001 0.000 0.207 259 L C 0.888 177.597 176.870 -0.267 0.000 1.086 259 L CA 0.939 55.430 54.840 -0.581 0.000 0.760 259 L CB -0.015 41.754 42.059 -0.483 0.000 0.910 259 L HN 0.178 nan 8.230 nan 0.000 0.437 260 L N 0.829 121.945 121.223 -0.180 0.000 2.581 260 L HA 0.221 4.562 4.340 0.001 0.000 0.241 260 L C -1.552 175.218 176.870 -0.166 0.000 1.265 260 L CA -1.141 53.626 54.840 -0.122 0.000 0.954 260 L CB 0.912 42.942 42.059 -0.048 0.000 1.269 260 L HN -0.115 nan 8.230 nan 0.000 0.475 261 P HA -0.160 nan 4.420 nan 0.000 0.222 261 P C 0.483 177.560 177.300 -0.371 0.000 1.147 261 P CA 1.164 63.946 63.100 -0.530 0.000 0.790 261 P CB 0.119 31.058 31.700 -1.269 0.000 0.780 262 D N -1.185 119.094 120.400 -0.203 0.000 2.424 262 D HA 0.020 4.660 4.640 0.001 0.000 0.220 262 D C 0.385 176.687 176.300 0.004 0.000 1.150 262 D CA -0.332 53.655 54.000 -0.021 0.000 0.831 262 D CB -0.518 40.300 40.800 0.030 0.000 0.981 262 D HN 0.085 nan 8.370 nan 0.000 0.500 263 S N -0.359 115.337 115.700 -0.007 0.000 2.632 263 S HA 0.319 4.790 4.470 0.001 0.000 0.267 263 S C 0.239 174.872 174.600 0.054 0.000 1.276 263 S CA -0.905 57.315 58.200 0.034 0.000 0.998 263 S CB 0.887 64.112 63.200 0.042 0.000 0.953 263 S HN 0.008 nan 8.310 nan 0.000 0.547 264 N N 0.852 119.594 118.700 0.070 0.000 2.419 264 N HA 0.452 5.193 4.740 0.001 0.000 0.264 264 N C -1.105 174.450 175.510 0.076 0.000 1.031 264 N CA -0.183 52.915 53.050 0.080 0.000 0.951 264 N CB 0.652 39.182 38.487 0.073 0.000 1.101 264 N HN 0.605 nan 8.380 nan 0.000 0.488 265 I N 4.099 124.712 120.570 0.073 0.000 2.476 265 I HA 0.278 4.448 4.170 0.001 0.000 0.281 265 I C -2.312 173.838 176.117 0.056 0.000 1.040 265 I CA -1.996 59.338 61.300 0.058 0.000 1.094 265 I CB 2.602 40.628 38.000 0.044 0.000 1.219 265 I HN 0.155 nan 8.210 nan 0.000 0.450 266 P HA 0.155 nan 4.420 nan 0.000 0.274 266 P C -0.559 176.765 177.300 0.041 0.000 1.231 266 P CA -0.427 62.704 63.100 0.052 0.000 0.790 266 P CB 1.120 32.852 31.700 0.054 0.000 0.951 267 A N 2.370 125.215 122.820 0.042 0.000 2.415 267 A HA 0.425 4.745 4.320 0.001 0.000 0.309 267 A C 0.845 178.462 177.584 0.055 0.000 1.356 267 A CA -0.207 51.854 52.037 0.041 0.000 0.998 267 A CB -1.022 18.002 19.000 0.040 0.000 1.145 267 A HN 0.592 nan 8.150 nan 0.000 0.545 268 T N 0.091 114.678 114.554 0.055 0.000 2.868 268 T HA 0.234 4.585 4.350 0.001 0.000 0.292 268 T C 1.301 176.054 174.700 0.089 0.000 1.028 268 T CA 0.388 62.530 62.100 0.071 0.000 1.059 268 T CB 0.685 69.590 68.868 0.060 0.000 0.991 268 T HN 0.411 nan 8.240 nan 0.000 0.531 269 T N 1.723 116.352 114.554 0.124 0.000 2.803 269 T HA -0.065 4.286 4.350 0.001 0.000 0.269 269 T C 2.339 177.128 174.700 0.148 0.000 1.052 269 T CA 1.349 63.544 62.100 0.157 0.000 1.136 269 T CB -0.729 68.267 68.868 0.214 0.000 0.864 269 T HN 0.824 nan 8.240 nan 0.000 0.467 270 A N 1.616 124.493 122.820 0.094 0.000 1.972 270 A HA -0.048 4.273 4.320 0.001 0.000 0.219 270 A C 2.288 179.832 177.584 -0.067 0.000 1.169 270 A CA 1.170 53.112 52.037 -0.158 0.000 0.635 270 A CB -0.510 18.305 19.000 -0.309 0.000 0.810 270 A HN 0.301 nan 8.150 nan 0.000 0.446 271 M N -0.585 119.037 119.600 0.038 0.000 2.117 271 M HA -0.113 4.367 4.480 0.001 0.000 0.262 271 M C 2.225 178.592 176.300 0.111 0.000 1.065 271 M CA 1.585 56.975 55.300 0.150 0.000 1.114 271 M CB -1.712 30.992 32.600 0.173 0.000 1.361 271 M HN 0.483 nan 8.290 nan 0.000 0.408 272 G N -1.169 107.670 108.800 0.064 0.000 2.534 272 G HA2 -0.096 3.864 3.960 0.001 0.000 0.217 272 G HA3 -0.096 3.864 3.960 0.001 0.000 0.217 272 G C 1.490 176.389 174.900 -0.001 0.000 1.128 272 G CA 0.991 46.105 45.100 0.023 0.000 0.784 272 G HN 0.412 nan 8.290 nan 0.000 0.542 273 T N 0.544 115.101 114.554 0.004 0.000 2.894 273 T HA 0.066 4.417 4.350 0.001 0.000 0.258 273 T C 2.208 176.872 174.700 -0.060 0.000 1.043 273 T CA 0.355 62.455 62.100 -0.000 0.000 1.141 273 T CB 0.057 68.947 68.868 0.037 0.000 0.873 273 T HN 0.211 nan 8.240 nan 0.000 0.449 274 I N 0.824 121.341 120.570 -0.088 0.000 2.546 274 I HA 0.055 4.225 4.170 0.001 0.000 0.255 274 I C -0.352 175.670 176.117 -0.158 0.000 1.163 274 I CA 0.827 62.068 61.300 -0.099 0.000 1.457 274 I CB 0.537 38.512 38.000 -0.043 0.000 1.092 274 I HN -0.048 nan 8.210 nan 0.000 0.434 275 V N 1.665 121.431 119.914 -0.247 0.000 2.623 275 V HA 0.340 4.460 4.120 0.001 0.000 0.304 275 V C -2.479 173.455 176.094 -0.267 0.000 1.054 275 V CA -1.520 60.557 62.300 -0.373 0.000 0.882 275 V CB 1.559 32.855 31.823 -0.879 0.000 1.002 275 V HN -0.026 nan 8.190 nan 0.000 0.424 276 P HA 0.229 nan 4.420 nan 0.000 0.263 276 P C 0.902 178.121 177.300 -0.136 0.000 1.195 276 P CA 1.293 64.318 63.100 -0.125 0.000 0.762 276 P CB 0.546 32.187 31.700 -0.098 0.000 0.799 277 G N 2.963 111.709 108.800 -0.090 0.000 2.143 277 G HA2 -0.267 3.693 3.960 0.001 0.000 0.248 277 G HA3 -0.267 3.693 3.960 0.001 0.000 0.248 277 G C 1.210 176.066 174.900 -0.073 0.000 0.991 277 G CA 0.169 45.229 45.100 -0.067 0.000 0.689 277 G HN 0.714 nan 8.290 nan 0.000 0.522 278 G N -0.098 108.635 108.800 -0.111 0.000 2.432 278 G HA2 -0.102 3.858 3.960 0.001 0.000 0.219 278 G HA3 -0.102 3.858 3.960 0.001 0.000 0.219 278 G C 1.681 176.661 174.900 0.132 0.000 1.135 278 G CA 1.366 46.442 45.100 -0.039 0.000 0.767 278 G HN 0.615 nan 8.290 nan 0.000 0.550 279 R N 0.184 120.726 120.500 0.069 0.000 2.073 279 R HA 0.015 4.355 4.340 0.001 0.000 0.229 279 R C 2.525 178.855 176.300 0.050 0.000 1.120 279 R CA 1.328 57.470 56.100 0.069 0.000 0.967 279 R CB -0.194 30.139 30.300 0.054 0.000 0.862 279 R HN 0.321 nan 8.270 nan 0.000 0.436 280 E N 0.821 121.041 120.200 0.034 0.000 2.077 280 E HA -0.141 4.209 4.350 0.001 0.000 0.193 280 E C 1.870 178.481 176.600 0.018 0.000 0.989 280 E CA 1.043 57.455 56.400 0.020 0.000 0.800 280 E CB -0.145 29.560 29.700 0.009 0.000 0.746 280 E HN 0.273 nan 8.360 nan 0.000 0.452 281 I N 0.705 121.297 120.570 0.035 0.000 2.163 281 I HA -0.311 3.859 4.170 0.001 0.000 0.243 281 I C 2.083 178.188 176.117 -0.019 0.000 1.085 281 I CA 1.464 62.781 61.300 0.028 0.000 1.347 281 I CB -0.446 37.630 38.000 0.126 0.000 1.044 281 I HN 0.142 nan 8.210 nan 0.000 0.408 282 T N 1.146 115.709 114.554 0.016 0.000 2.788 282 T HA -0.120 4.230 4.350 0.001 0.000 0.268 282 T C 1.871 176.553 174.700 -0.031 0.000 1.044 282 T CA 1.125 63.199 62.100 -0.043 0.000 1.139 282 T CB -0.300 68.562 68.868 -0.009 0.000 0.867 282 T HN 0.266 nan 8.240 nan 0.000 0.454 283 L N 0.245 121.465 121.223 -0.004 0.000 2.362 283 L HA 0.032 4.372 4.340 0.001 0.000 0.219 283 L C 2.358 179.226 176.870 -0.003 0.000 1.134 283 L CA 1.032 55.874 54.840 0.002 0.000 0.807 283 L CB -0.271 41.794 42.059 0.010 0.000 0.927 283 L HN 0.138 nan 8.230 nan 0.000 0.447 284 R N -1.716 118.774 120.500 -0.017 0.000 2.393 284 R HA 0.149 4.489 4.340 0.001 0.000 0.244 284 R C 0.633 176.920 176.300 -0.021 0.000 0.920 284 R CA -0.122 55.970 56.100 -0.012 0.000 1.076 284 R CB 0.251 30.544 30.300 -0.010 0.000 1.119 284 R HN 0.265 nan 8.270 nan 0.000 0.524 285 C N -0.679 118.592 119.300 -0.048 0.000 3.098 285 C HA 0.439 4.900 4.460 0.001 0.000 0.265 285 C C 1.269 176.260 174.990 0.003 0.000 1.572 285 C CA -0.083 58.907 59.018 -0.046 0.000 1.788 285 C CB 0.527 28.113 27.740 -0.257 0.000 2.982 285 C HN 0.750 nan 8.230 nan 0.000 0.532 286 G N 0.607 109.413 108.800 0.010 0.000 2.551 286 G HA2 0.137 4.097 3.960 0.001 0.000 0.186 286 G HA3 0.137 4.097 3.960 0.001 0.000 0.186 286 G C 0.179 175.090 174.900 0.020 0.000 1.002 286 G CA 0.191 45.303 45.100 0.021 0.000 0.723 286 G HN 0.757 nan 8.290 nan 0.000 0.481 287 A N 0.900 123.727 122.820 0.011 0.000 2.351 287 A HA 0.630 4.950 4.320 0.001 0.000 0.257 287 A C 0.959 178.563 177.584 0.033 0.000 1.087 287 A CA 0.711 52.761 52.037 0.023 0.000 0.798 287 A CB 0.289 19.299 19.000 0.016 0.000 1.033 287 A HN 1.072 nan 8.150 nan 0.000 0.488 288 N N 0.063 118.794 118.700 0.051 0.000 2.081 288 N HA 0.131 4.872 4.740 0.001 0.000 0.230 288 N C -1.094 174.465 175.510 0.082 0.000 1.351 288 N CA 0.141 53.226 53.050 0.058 0.000 0.840 288 N CB 0.390 38.928 38.487 0.084 0.000 1.189 288 N HN 0.270 nan 8.380 nan 0.000 0.503 289 V N 1.412 121.375 119.914 0.082 0.000 2.876 289 V HA 0.619 4.739 4.120 0.001 0.000 0.312 289 V C -0.940 175.194 176.094 0.067 0.000 1.085 289 V CA -0.875 61.485 62.300 0.099 0.000 0.945 289 V CB 2.341 34.231 31.823 0.112 0.000 1.017 289 V HN 0.167 nan 8.190 nan 0.000 0.428 290 I N 3.394 124.003 120.570 0.065 0.000 2.769 290 I HA 0.585 4.755 4.170 0.001 0.000 0.298 290 I C -0.664 175.485 176.117 0.053 0.000 1.128 290 I CA -0.464 60.868 61.300 0.054 0.000 1.031 290 I CB 2.196 40.223 38.000 0.044 0.000 1.235 290 I HN 0.605 nan 8.210 nan 0.000 0.423 291 M N 8.916 128.549 119.600 0.055 0.000 2.066 291 M HA 0.352 4.832 4.480 0.001 0.000 0.264 291 M C -2.562 173.775 176.300 0.062 0.000 0.886 291 M CA -1.594 53.736 55.300 0.050 0.000 0.810 291 M CB 0.921 33.551 32.600 0.050 0.000 1.451 291 M HN 0.228 nan 8.290 nan 0.000 0.373 292 P HA 0.000 nan 4.420 nan 0.000 0.268 292 P C -0.539 176.837 177.300 0.127 0.000 1.205 292 P CA -0.081 63.075 63.100 0.094 0.000 0.771 292 P CB 0.564 32.323 31.700 0.099 0.000 0.858 293 N N 2.234 121.010 118.700 0.128 0.000 2.452 293 N HA -0.059 4.681 4.740 0.001 0.000 0.266 293 N C -0.060 175.580 175.510 0.216 0.000 1.209 293 N CA 0.191 53.313 53.050 0.120 0.000 0.929 293 N CB 0.038 38.561 38.487 0.060 0.000 1.063 293 N HN 0.628 nan 8.380 nan 0.000 0.472 294 W N 4.039 125.297 121.300 -0.071 0.000 2.846 294 W HA 0.108 4.769 4.660 0.001 0.000 0.391 294 W C -0.569 175.905 176.519 -0.076 0.000 1.011 294 W CA -0.231 57.061 57.345 -0.089 0.000 1.832 294 W CB 0.634 30.039 29.460 -0.090 0.000 1.151 294 W HN 0.294 nan 8.180 nan 0.000 0.582 295 T N 4.670 119.200 114.554 -0.040 0.000 2.870 295 T HA 0.098 4.448 4.350 0.001 0.000 0.300 295 T C -2.156 172.434 174.700 -0.183 0.000 0.989 295 T CA -0.590 61.460 62.100 -0.084 0.000 1.139 295 T CB 1.060 69.883 68.868 -0.074 0.000 0.920 295 T HN -0.036 nan 8.240 nan 0.000 0.537 296 P HA 0.249 nan 4.420 nan 0.000 0.276 296 P C -0.357 176.803 177.300 -0.234 0.000 1.244 296 P CA -0.613 62.351 63.100 -0.227 0.000 0.801 296 P CB 0.662 32.264 31.700 -0.164 0.000 1.006 297 S N 2.165 117.687 115.700 -0.296 0.000 2.568 297 S HA 0.137 4.608 4.470 0.001 0.000 0.282 297 S C -1.176 173.097 174.600 -0.544 0.000 1.338 297 S CA -0.581 57.401 58.200 -0.364 0.000 1.045 297 S CB -0.355 62.670 63.200 -0.292 0.000 0.873 297 S HN 0.482 nan 8.310 nan 0.000 0.516 298 P HA 0.122 nan 4.420 nan 0.000 0.257 298 P C -0.035 176.928 177.300 -0.560 0.000 1.325 298 P CA 0.406 63.164 63.100 -0.571 0.000 0.850 298 P CB -0.058 31.343 31.700 -0.497 0.000 1.324 299 Y N -0.172 119.866 120.300 -0.437 0.000 2.397 299 Y HA 0.156 4.706 4.550 0.001 0.000 0.292 299 Y C 2.949 178.523 175.900 -0.544 0.000 1.115 299 Y CA -0.032 57.583 58.100 -0.808 0.000 1.208 299 Y CB -0.422 37.350 38.460 -1.146 0.000 1.046 299 Y HN -0.165 nan 8.280 nan 0.000 0.552 300 R N 1.579 121.959 120.500 -0.200 0.000 2.119 300 R HA -0.272 4.069 4.340 0.001 0.000 0.246 300 R C 2.150 178.410 176.300 -0.066 0.000 1.146 300 R CA 2.324 58.356 56.100 -0.112 0.000 0.962 300 R CB -0.299 29.918 30.300 -0.138 0.000 0.863 300 R HN 0.569 nan 8.270 nan 0.000 0.442 301 Q N -0.085 119.635 119.800 -0.134 0.000 2.436 301 Q HA -0.103 4.237 4.340 0.001 0.000 0.209 301 Q C 1.535 177.517 176.000 -0.030 0.000 0.965 301 Q CA 0.999 56.728 55.803 -0.122 0.000 0.910 301 Q CB 0.035 28.639 28.738 -0.224 0.000 0.980 301 Q HN 0.441 nan 8.270 nan 0.000 0.491 302 L N -0.603 120.635 121.223 0.024 0.000 2.585 302 L HA 0.176 4.516 4.340 0.001 0.000 0.226 302 L C 0.292 177.330 176.870 0.281 0.000 1.113 302 L CA -0.171 54.757 54.840 0.148 0.000 0.876 302 L CB 0.184 42.371 42.059 0.215 0.000 1.072 302 L HN 0.169 nan 8.230 nan 0.000 0.468 303 Y N 2.195 122.572 120.300 0.130 0.000 2.817 303 Y HA 0.205 4.755 4.550 0.001 0.000 0.339 303 Y C 0.189 176.081 175.900 -0.014 0.000 1.281 303 Y CA -0.492 57.668 58.100 0.101 0.000 1.564 303 Y CB -0.153 38.376 38.460 0.115 0.000 1.628 303 Y HN 0.141 nan 8.280 nan 0.000 0.489 304 Q N 4.902 124.654 119.800 -0.079 0.000 2.901 304 Q HA 0.212 4.552 4.340 0.001 0.000 0.265 304 Q C 0.888 176.827 176.000 -0.103 0.000 1.263 304 Q CA -0.160 55.614 55.803 -0.048 0.000 1.088 304 Q CB 0.631 29.429 28.738 0.100 0.000 1.339 304 Q HN 0.795 nan 8.270 nan 0.000 0.546 305 L N 0.526 121.563 121.223 -0.311 0.000 2.046 305 L HA -0.092 4.248 4.340 0.001 0.000 0.208 305 L C 0.377 177.277 176.870 0.051 0.000 1.077 305 L CA 1.224 55.921 54.840 -0.237 0.000 0.747 305 L CB -0.369 41.534 42.059 -0.260 0.000 0.896 305 L HN 0.493 nan 8.230 nan 0.000 0.432 306 Y N -3.296 117.111 120.300 0.180 0.000 2.581 306 Y HA 0.699 5.249 4.550 0.001 0.000 0.345 306 Y C -2.949 172.990 175.900 0.064 0.000 1.036 306 Y CA -3.861 54.340 58.100 0.169 0.000 1.042 306 Y CB -0.233 38.253 38.460 0.044 0.000 1.289 306 Y HN -0.298 nan 8.280 nan 0.000 0.471 307 P HA 0.242 nan 4.420 nan 0.000 0.274 307 P C 0.569 177.949 177.300 0.134 0.000 1.237 307 P CA 0.843 63.951 63.100 0.013 0.000 0.793 307 P CB 1.158 32.786 31.700 -0.121 0.000 0.977 308 G N 0.193 109.048 108.800 0.091 0.000 2.203 308 G HA2 -0.335 3.625 3.960 0.001 0.000 0.263 308 G HA3 -0.335 3.625 3.960 0.001 0.000 0.263 308 G C 1.232 176.231 174.900 0.166 0.000 1.012 308 G CA 0.643 45.809 45.100 0.109 0.000 0.749 308 G HN 0.648 nan 8.290 nan 0.000 0.512 309 K N -0.235 120.280 120.400 0.192 0.000 2.097 309 K HA -0.076 4.245 4.320 0.001 0.000 0.214 309 K C 1.560 178.282 176.600 0.203 0.000 1.052 309 K CA 2.596 59.033 56.287 0.251 0.000 0.932 309 K CB -0.902 31.636 32.500 0.063 0.000 0.716 309 K HN 2.217 nan 8.250 nan 0.000 0.455 310 I N -7.617 113.044 120.570 0.152 0.000 8.667 310 I HA -0.246 3.924 4.170 0.001 0.000 0.282 310 I C 0.524 176.710 176.117 0.114 0.000 1.861 310 I CA -0.189 61.188 61.300 0.128 0.000 2.037 310 I CB -1.831 36.228 38.000 0.098 0.000 3.874 310 I HN 0.464 nan 8.210 nan 0.000 0.169 311 C N 0.529 119.891 119.300 0.104 0.000 5.678 311 C HA -0.219 4.241 4.460 0.001 0.000 0.302 311 C C 2.097 177.126 174.990 0.065 0.000 2.210 311 C CA 0.689 59.755 59.018 0.080 0.000 1.973 311 C CB -2.850 24.928 27.740 0.063 0.000 2.925 311 C HN 0.958 nan 8.230 nan 0.000 0.410 312 V N -0.541 119.427 119.914 0.090 0.000 2.407 312 V HA -0.204 3.916 4.120 0.001 0.000 0.248 312 V C 1.808 177.831 176.094 -0.119 0.000 1.055 312 V CA 2.904 65.193 62.300 -0.018 0.000 1.049 312 V CB -0.465 31.341 31.823 -0.028 0.000 0.662 312 V HN 0.584 nan 8.190 nan 0.000 0.455 313 F N -0.790 119.141 119.950 -0.031 0.000 2.789 313 F HA 0.153 4.681 4.527 0.001 0.000 0.300 313 F C 1.355 177.128 175.800 -0.045 0.000 1.132 313 F CA -0.107 57.870 58.000 -0.038 0.000 1.404 313 F CB -0.050 38.932 39.000 -0.029 0.000 1.114 313 F HN 0.134 nan 8.300 nan 0.000 0.584 314 E N 1.028 121.287 120.200 0.098 0.000 2.374 314 E HA 0.125 4.475 4.350 0.001 0.000 0.260 314 E C 0.264 176.843 176.600 -0.036 0.000 1.101 314 E CA -0.298 56.126 56.400 0.039 0.000 0.907 314 E CB 0.689 30.410 29.700 0.035 0.000 1.014 314 E HN 0.150 nan 8.360 nan 0.000 0.427 315 K N 1.087 121.459 120.400 -0.046 0.000 2.230 315 K HA -0.015 4.306 4.320 0.001 0.000 0.253 315 K C 0.631 177.122 176.600 -0.181 0.000 1.008 315 K CA -0.302 55.925 56.287 -0.099 0.000 0.910 315 K CB 0.385 32.844 32.500 -0.068 0.000 0.994 315 K HN 0.305 nan 8.250 nan 0.000 0.495 316 D N 0.665 120.908 120.400 -0.262 0.000 2.158 316 D HA -0.134 4.506 4.640 0.001 0.000 0.197 316 D C 1.533 177.410 176.300 -0.704 0.000 0.995 316 D CA 1.751 55.481 54.000 -0.449 0.000 0.846 316 D CB -0.057 40.471 40.800 -0.454 0.000 0.941 316 D HN 0.686 nan 8.370 nan 0.000 0.456 317 T N -2.918 111.323 114.554 -0.522 0.000 3.105 317 T HA 0.497 4.847 4.350 0.001 0.000 0.253 317 T C 1.668 176.296 174.700 -0.120 0.000 1.047 317 T CA 0.327 62.071 62.100 -0.592 0.000 0.944 317 T CB 0.550 69.172 68.868 -0.412 0.000 1.016 317 T HN 0.031 nan 8.240 nan 0.000 0.544 318 A N 0.615 123.396 122.820 -0.066 0.000 1.969 318 A HA 0.053 4.373 4.320 0.001 0.000 0.218 318 A C 2.407 180.067 177.584 0.125 0.000 1.169 318 A CA 1.061 53.131 52.037 0.055 0.000 0.635 318 A CB -1.189 17.826 19.000 0.025 0.000 0.810 318 A HN 0.715 nan 8.150 nan 0.000 0.445 319 C N -0.849 118.544 119.300 0.155 0.000 2.467 319 C HA 0.110 4.570 4.460 0.001 0.000 0.279 319 C C 2.476 177.575 174.990 0.183 0.000 1.347 319 C CA 0.388 59.505 59.018 0.165 0.000 1.748 319 C CB -1.209 26.629 27.740 0.164 0.000 1.977 319 C HN 0.614 nan 8.230 nan 0.000 0.501 320 I N 1.707 122.427 120.570 0.251 0.000 2.163 320 I HA -0.115 4.055 4.170 0.001 0.000 0.240 320 I C -0.461 175.755 176.117 0.164 0.000 1.081 320 I CA 1.703 63.088 61.300 0.142 0.000 1.353 320 I CB -1.632 36.370 38.000 0.003 0.000 1.054 320 I HN 0.168 nan 8.210 nan 0.000 0.407 321 P HA -0.125 nan 4.420 nan 0.000 0.216 321 P C 1.761 179.130 177.300 0.116 0.000 1.150 321 P CA 1.420 64.627 63.100 0.178 0.000 0.837 321 P CB -0.132 31.698 31.700 0.218 0.000 0.786 322 C N -0.938 118.429 119.300 0.112 0.000 2.429 322 C HA -0.091 4.369 4.460 0.001 0.000 0.277 322 C C 2.765 177.794 174.990 0.065 0.000 1.262 322 C CA 1.275 60.340 59.018 0.079 0.000 1.733 322 C CB -1.652 26.133 27.740 0.075 0.000 2.010 322 C HN 0.197 nan 8.230 nan 0.000 0.483 323 V N -1.211 118.744 119.914 0.069 0.000 2.667 323 V HA -0.135 3.986 4.120 0.001 0.000 0.252 323 V C 2.126 178.245 176.094 0.042 0.000 1.065 323 V CA 1.662 63.993 62.300 0.052 0.000 1.083 323 V CB -0.777 31.076 31.823 0.050 0.000 0.692 323 V HN 0.407 nan 8.190 nan 0.000 0.468 324 M N 0.927 120.557 119.600 0.050 0.000 2.117 324 M HA -0.130 4.351 4.480 0.001 0.000 0.262 324 M C 2.291 178.610 176.300 0.031 0.000 1.065 324 M CA 2.462 57.785 55.300 0.039 0.000 1.114 324 M CB -1.051 31.578 32.600 0.049 0.000 1.361 324 M HN 0.540 nan 8.290 nan 0.000 0.408 325 K N 0.395 120.818 120.400 0.038 0.000 2.057 325 K HA -0.158 4.163 4.320 0.001 0.000 0.207 325 K C 2.128 178.742 176.600 0.023 0.000 1.049 325 K CA 1.298 57.603 56.287 0.030 0.000 0.931 325 K CB -0.160 32.361 32.500 0.035 0.000 0.714 325 K HN 0.210 nan 8.250 nan 0.000 0.440 326 M N 0.836 120.452 119.600 0.026 0.000 2.080 326 M HA -0.205 4.276 4.480 0.001 0.000 0.260 326 M C 1.940 178.248 176.300 0.014 0.000 1.068 326 M CA 1.750 57.062 55.300 0.020 0.000 1.109 326 M CB -0.177 32.438 32.600 0.025 0.000 1.342 326 M HN 0.230 nan 8.290 nan 0.000 0.405 327 I N 0.163 120.740 120.570 0.012 0.000 2.208 327 I HA -0.298 3.872 4.170 0.001 0.000 0.245 327 I C 2.392 178.509 176.117 0.001 0.000 1.097 327 I CA 1.609 62.910 61.300 0.002 0.000 1.363 327 I CB -0.465 37.532 38.000 -0.004 0.000 1.051 327 I HN 0.390 nan 8.210 nan 0.000 0.413 328 E N 1.464 121.667 120.200 0.005 0.000 2.047 328 E HA -0.211 4.139 4.350 0.001 0.000 0.191 328 E C 2.023 178.626 176.600 0.005 0.000 0.987 328 E CA 1.420 57.823 56.400 0.005 0.000 0.799 328 E CB -0.353 29.352 29.700 0.008 0.000 0.752 328 E HN 0.502 nan 8.360 nan 0.000 0.449 329 L N -1.020 120.207 121.223 0.007 0.000 2.275 329 L HA 0.068 4.409 4.340 0.001 0.000 0.215 329 L C 1.882 178.755 176.870 0.005 0.000 1.119 329 L CA 1.401 56.245 54.840 0.007 0.000 0.790 329 L CB -0.561 41.503 42.059 0.008 0.000 0.919 329 L HN 0.074 nan 8.230 nan 0.000 0.443 330 L N 0.793 122.019 121.223 0.005 0.000 2.599 330 L HA 0.271 4.612 4.340 0.001 0.000 0.230 330 L C 1.530 178.402 176.870 0.003 0.000 1.141 330 L CA 0.533 55.376 54.840 0.004 0.000 0.877 330 L CB -0.761 41.300 42.059 0.004 0.000 1.009 330 L HN 0.659 nan 8.230 nan 0.000 0.447 331 G N 0.529 109.331 108.800 0.002 0.000 2.176 331 G HA2 -0.229 3.732 3.960 0.001 0.000 0.252 331 G HA3 -0.229 3.732 3.960 0.001 0.000 0.252 331 G C 0.270 175.168 174.900 -0.002 0.000 1.024 331 G CA -0.070 45.031 45.100 0.001 0.000 0.755 331 G HN 0.216 nan 8.290 nan 0.000 0.507 332 R N -0.844 119.652 120.500 -0.006 0.000 2.893 332 R HA 0.791 5.132 4.340 0.001 0.000 0.245 332 R C -0.229 176.059 176.300 -0.020 0.000 1.192 332 R CA -0.602 55.490 56.100 -0.015 0.000 1.077 332 R CB 1.170 31.458 30.300 -0.019 0.000 1.253 332 R HN 0.156 nan 8.270 nan 0.000 0.505 333 K N 1.313 121.692 120.400 -0.034 0.000 2.375 333 K HA 0.501 4.821 4.320 0.001 0.000 0.249 333 K C -2.555 174.011 176.600 -0.056 0.000 0.942 333 K CA -1.801 54.465 56.287 -0.035 0.000 0.806 333 K CB 2.245 34.727 32.500 -0.031 0.000 1.227 333 K HN 0.545 nan 8.250 nan 0.000 0.430 334 P HA 0.199 nan 4.420 nan 0.000 0.277 334 P C 0.149 177.415 177.300 -0.057 0.000 1.240 334 P CA -0.132 62.942 63.100 -0.044 0.000 0.798 334 P CB 0.544 32.239 31.700 -0.008 0.000 0.979 335 G N 0.728 109.484 108.800 -0.074 0.000 2.380 335 G HA2 0.262 4.222 3.960 0.001 0.000 0.242 335 G HA3 0.262 4.222 3.960 0.001 0.000 0.242 335 G C 1.286 176.257 174.900 0.117 0.000 1.298 335 G CA -0.120 44.991 45.100 0.018 0.000 0.878 335 G HN 0.644 nan 8.290 nan 0.000 0.542 336 R N 1.066 121.644 120.500 0.131 0.000 2.140 336 R HA 0.167 4.507 4.340 0.001 0.000 0.213 336 R C 1.162 177.532 176.300 0.117 0.000 1.059 336 R CA 1.884 58.041 56.100 0.095 0.000 1.000 336 R CB -0.684 29.654 30.300 0.063 0.000 0.910 336 R HN 0.833 nan 8.270 nan 0.000 0.455 337 D N -3.714 116.781 120.400 0.159 0.000 2.723 337 D HA 0.137 4.778 4.640 0.001 0.000 0.247 337 D C 0.342 176.808 176.300 0.277 0.000 1.134 337 D CA -0.899 53.181 54.000 0.133 0.000 1.099 337 D CB -0.364 40.445 40.800 0.015 0.000 1.287 337 D HN 0.036 nan 8.370 nan 0.000 0.634 338 W N -0.086 121.205 121.300 -0.015 0.000 2.825 338 W HA 0.303 4.963 4.660 0.000 0.000 0.243 338 W C 1.395 177.824 176.519 -0.149 0.000 1.293 338 W CA 0.740 58.057 57.345 -0.047 0.000 1.403 338 W CB -1.346 28.090 29.460 -0.040 0.000 1.134 338 W HN 0.780 nan 8.180 nan 0.000 0.666 339 G N 0.420 109.180 108.800 -0.067 0.000 2.246 339 G HA2 -0.165 3.796 3.960 0.001 0.000 0.273 339 G HA3 -0.165 3.796 3.960 0.001 0.000 0.273 339 G C 0.738 175.450 174.900 -0.313 0.000 1.055 339 G CA -0.045 44.645 45.100 -0.683 0.000 0.851 339 G HN 0.538 nan 8.290 nan 0.000 0.500 340 G N -0.961 107.803 108.800 -0.061 0.000 2.594 340 G HA2 0.442 4.402 3.960 0.001 0.000 0.243 340 G HA3 0.442 4.402 3.960 0.001 0.000 0.243 340 G C 0.490 175.378 174.900 -0.019 0.000 1.229 340 G CA -0.009 45.096 45.100 0.009 0.000 0.843 340 G HN 0.692 nan 8.290 nan 0.000 0.578 341 R N 0.324 120.835 120.500 0.017 0.000 2.538 341 R HA 0.080 4.420 4.340 0.001 0.000 0.282 341 R C -0.309 175.993 176.300 0.004 0.000 1.009 341 R CA 0.468 56.580 56.100 0.019 0.000 1.063 341 R CB 0.173 30.497 30.300 0.040 0.000 0.945 341 R HN 0.367 nan 8.270 nan 0.000 0.414 342 K N 4.963 125.361 120.400 -0.003 0.000 2.484 342 K HA 0.207 4.528 4.320 0.001 0.000 0.226 342 K C -0.571 175.984 176.600 -0.075 0.000 1.031 342 K CA -0.427 55.843 56.287 -0.028 0.000 1.026 342 K CB 1.268 33.766 32.500 -0.003 0.000 1.412 342 K HN 0.448 nan 8.250 nan 0.000 0.492 343 R N 1.157 121.563 120.500 -0.158 0.000 2.522 343 R HA 0.094 4.435 4.340 0.001 0.000 0.284 343 R C -0.190 175.820 176.300 -0.483 0.000 1.032 343 R CA -0.109 55.803 56.100 -0.313 0.000 1.049 343 R CB 0.586 30.620 30.300 -0.443 0.000 0.956 343 R HN 0.159 nan 8.270 nan 0.000 0.422 344 V N 5.999 125.730 119.914 -0.305 0.000 2.294 344 V HA 0.202 4.322 4.120 0.001 0.000 0.272 344 V C -0.225 175.759 176.094 -0.183 0.000 1.027 344 V CA -0.542 61.637 62.300 -0.201 0.000 0.823 344 V CB 0.177 32.053 31.823 0.088 0.000 1.030 344 V HN 0.537 nan 8.190 nan 0.000 0.457 345 F N 4.404 124.402 119.950 0.081 0.000 2.495 345 F HA 0.399 4.926 4.527 0.000 0.000 0.365 345 F C 1.051 176.894 175.800 0.072 0.000 1.090 345 F CA 0.070 58.109 58.000 0.065 0.000 1.235 345 F CB 0.502 39.527 39.000 0.041 0.000 1.119 345 F HN 0.657 nan 8.300 nan 0.000 0.562 346 E N 0.092 120.442 120.200 0.251 0.000 2.359 346 E HA 0.612 4.963 4.350 0.001 0.000 0.223 346 E C -0.985 175.693 176.600 0.131 0.000 0.877 346 E CA -1.043 55.460 56.400 0.172 0.000 0.887 346 E CB 1.290 31.095 29.700 0.176 0.000 1.890 346 E HN 0.439 nan 8.360 nan 0.000 0.419 347 T N 0.000 114.614 114.554 0.101 0.000 3.816 347 T HA 0.000 4.350 4.350 0.001 0.000 0.228 347 T CA 0.000 62.141 62.100 0.068 0.000 1.349 347 T CB 0.000 68.896 68.868 0.047 0.000 0.612 347 T HN 0.000 nan 8.240 nan 0.000 0.658