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 1tcc_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPSGSDPAFS QPKSVLDAGL TcQGASPSSV SKPILLVPGT GTTGPQSFDS DATA SEQUENCE NWIPLSTQLG YTPcWISPPP FMLNDTQVNT EYMVNAITAL YAGSGNNKLP DATA SEQUENCE VLTWSQGGLV AQWGLTFFPS IRSKVDRLMA FAPDYKGTVL AGPLDALAVS DATA SEQUENCE APSVWQQTTG SALTTALRNA GGLTQIVPTT NLYSATDEIV QPQVSNSPLD DATA SEQUENCE SSYLFNGKNV QAQAVcGPLF VIDHAGSLTS QFSYVVGRSA LRSTTGQARS DATA SEQUENCE ADYGITDcNP LPANDLTPEQ KVAAAALLAP AAAAIVAGPK QNcEPDLMPY DATA SEQUENCE ARPFAVGKRT cSGIVTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.765 176.870 -0.174 0.000 1.165 1 L CA 0.000 54.717 54.840 -0.205 0.000 0.813 1 L CB 0.000 41.949 42.059 -0.184 0.000 0.961 2 P HA 0.473 nan 4.420 nan 0.000 0.266 2 P C -1.213 176.013 177.300 -0.123 0.000 1.193 2 P CA -0.075 62.940 63.100 -0.142 0.000 0.770 2 P CB 0.704 32.274 31.700 -0.217 0.000 0.836 3 S N -0.102 115.557 115.700 -0.068 0.000 2.651 3 S HA 0.858 5.331 4.470 0.004 0.000 0.279 3 S C 0.101 174.666 174.600 -0.059 0.000 1.148 3 S CA -0.105 58.053 58.200 -0.069 0.000 0.837 3 S CB 1.769 64.938 63.200 -0.053 0.000 1.138 3 S HN 0.932 nan 8.310 nan 0.000 0.478 4 G N 0.958 109.722 108.800 -0.060 0.000 2.475 4 G HA2 -0.023 3.940 3.960 0.004 0.000 0.223 4 G HA3 -0.023 3.940 3.960 0.004 0.000 0.223 4 G C -0.263 174.593 174.900 -0.073 0.000 1.201 4 G CA -0.270 44.795 45.100 -0.057 0.000 0.962 4 G HN 1.422 nan 8.290 nan 0.000 0.586 5 S N 1.392 117.046 115.700 -0.078 0.000 2.601 5 S HA 0.536 5.009 4.470 0.004 0.000 0.271 5 S C -0.196 174.311 174.600 -0.154 0.000 1.305 5 S CA -0.310 57.831 58.200 -0.097 0.000 1.022 5 S CB 1.117 64.267 63.200 -0.083 0.000 0.940 5 S HN 0.593 nan 8.310 nan 0.000 0.525 6 D N 2.378 122.673 120.400 -0.176 0.000 2.362 6 D HA 0.360 5.003 4.640 0.004 0.000 0.242 6 D C -2.119 173.959 176.300 -0.370 0.000 1.132 6 D CA -1.044 52.775 54.000 -0.302 0.000 0.907 6 D CB -0.053 40.663 40.800 -0.141 0.000 1.195 6 D HN 0.194 nan 8.370 nan 0.000 0.429 7 P HA 0.285 nan 4.420 nan 0.000 0.274 7 P C -0.942 176.218 177.300 -0.234 0.000 1.237 7 P CA -0.467 62.379 63.100 -0.423 0.000 0.793 7 P CB 0.591 31.838 31.700 -0.754 0.000 0.977 8 A N 1.805 124.582 122.820 -0.073 0.000 2.407 8 A HA 0.338 4.660 4.320 0.004 0.000 0.248 8 A C -0.260 177.413 177.584 0.147 0.000 1.082 8 A CA -0.071 51.948 52.037 -0.030 0.000 0.785 8 A CB -0.536 18.479 19.000 0.026 0.000 1.020 8 A HN 0.335 nan 8.150 nan 0.000 0.489 9 F N 1.005 121.047 119.950 0.153 0.000 2.418 9 F HA 0.248 4.777 4.527 0.004 0.000 0.341 9 F C 1.884 177.751 175.800 0.113 0.000 1.120 9 F CA 0.057 58.149 58.000 0.153 0.000 1.232 9 F CB 1.240 40.285 39.000 0.074 0.000 1.175 9 F HN 0.645 nan 8.300 nan 0.000 0.569 10 S N 0.097 115.991 115.700 0.323 0.000 2.486 10 S HA 0.110 4.582 4.470 0.004 0.000 0.220 10 S C 0.415 175.085 174.600 0.117 0.000 1.011 10 S CA -0.137 58.176 58.200 0.188 0.000 0.921 10 S CB -0.010 63.290 63.200 0.167 0.000 0.785 10 S HN 0.569 nan 8.310 nan 0.000 0.517 11 Q N 1.984 121.829 119.800 0.075 0.000 2.226 11 Q HA 0.558 4.900 4.340 0.004 0.000 0.256 11 Q C -2.849 173.140 176.000 -0.019 0.000 0.962 11 Q CA -2.399 53.394 55.803 -0.016 0.000 0.887 11 Q CB 0.485 29.141 28.738 -0.137 0.000 1.282 11 Q HN 0.178 nan 8.270 nan 0.000 0.449 12 P HA 0.091 nan 4.420 nan 0.000 0.271 12 P C 0.511 177.774 177.300 -0.062 0.000 1.218 12 P CA -0.163 62.931 63.100 -0.011 0.000 0.780 12 P CB 0.870 32.565 31.700 -0.009 0.000 0.901 13 K N 1.654 122.044 120.400 -0.016 0.000 2.103 13 K HA -0.162 4.160 4.320 0.004 0.000 0.207 13 K C 1.765 178.318 176.600 -0.079 0.000 1.048 13 K CA 2.065 58.326 56.287 -0.044 0.000 0.930 13 K CB -0.299 32.218 32.500 0.028 0.000 0.716 13 K HN 0.552 nan 8.250 nan 0.000 0.444 14 S N -0.191 115.481 115.700 -0.047 0.000 2.399 14 S HA -0.100 4.373 4.470 0.004 0.000 0.231 14 S C 1.988 176.554 174.600 -0.057 0.000 1.022 14 S CA 1.240 59.416 58.200 -0.040 0.000 0.983 14 S CB -0.408 62.781 63.200 -0.018 0.000 0.803 14 S HN 0.108 nan 8.310 nan 0.000 0.480 15 V N 2.065 121.930 119.914 -0.082 0.000 2.379 15 V HA -0.036 4.086 4.120 0.004 0.000 0.245 15 V C 2.515 178.498 176.094 -0.185 0.000 1.044 15 V CA 1.521 63.771 62.300 -0.084 0.000 1.036 15 V CB -0.772 31.005 31.823 -0.077 0.000 0.664 15 V HN 0.465 nan 8.190 nan 0.000 0.453 16 L N -0.359 120.639 121.223 -0.376 0.000 2.093 16 L HA -0.148 4.194 4.340 0.004 0.000 0.208 16 L C 2.350 179.061 176.870 -0.265 0.000 1.085 16 L CA 1.367 55.821 54.840 -0.644 0.000 0.755 16 L CB -0.742 40.899 42.059 -0.698 0.000 0.904 16 L HN 0.336 nan 8.230 nan 0.000 0.435 17 D N 0.537 120.849 120.400 -0.147 0.000 2.144 17 D HA -0.151 4.492 4.640 0.004 0.000 0.199 17 D C 2.229 178.518 176.300 -0.018 0.000 0.984 17 D CA 1.498 55.459 54.000 -0.065 0.000 0.834 17 D CB 0.043 40.815 40.800 -0.047 0.000 0.955 17 D HN 0.296 nan 8.370 nan 0.000 0.465 18 A N 0.633 123.455 122.820 0.004 0.000 2.070 18 A HA -0.024 4.298 4.320 0.004 0.000 0.220 18 A C 2.219 179.852 177.584 0.082 0.000 1.159 18 A CA 1.752 53.811 52.037 0.037 0.000 0.656 18 A CB -0.670 18.355 19.000 0.042 0.000 0.800 18 A HN 0.294 nan 8.150 nan 0.000 0.453 19 G N -1.540 107.366 108.800 0.176 0.000 2.985 19 G HA2 0.355 4.317 3.960 0.004 0.000 0.209 19 G HA3 0.355 4.317 3.960 0.004 0.000 0.209 19 G C 0.263 175.234 174.900 0.119 0.000 1.165 19 G CA 0.167 45.395 45.100 0.214 0.000 0.776 19 G HN 0.414 nan 8.290 nan 0.000 0.541 20 L N 1.307 122.553 121.223 0.039 0.000 2.307 20 L HA 0.755 5.097 4.340 0.004 0.000 0.284 20 L C -0.799 175.957 176.870 -0.190 0.000 1.023 20 L CA -0.153 54.648 54.840 -0.065 0.000 0.810 20 L CB 2.163 44.192 42.059 -0.050 0.000 1.231 20 L HN -0.115 nan 8.230 nan 0.000 0.423 21 T N 3.482 117.773 114.554 -0.439 0.000 2.956 21 T HA 0.492 4.844 4.350 0.004 0.000 0.312 21 T C -1.240 172.868 174.700 -0.987 0.000 1.151 21 T CA -0.417 61.313 62.100 -0.617 0.000 1.024 21 T CB 1.106 69.619 68.868 -0.592 0.000 1.140 21 T HN 0.647 nan 8.240 nan 0.000 0.473 22 c N 1.936 120.155 118.600 -0.635 0.000 2.561 22 c HA 0.564 5.136 4.570 0.004 0.000 0.319 22 c C 0.299 174.183 174.090 -0.344 0.000 1.198 22 c CA -0.870 55.151 56.329 -0.514 0.000 1.665 22 c CB 1.517 43.890 42.510 -0.228 0.000 2.258 22 c HN 0.938 nan 8.230 nan 0.000 0.493 23 Q N 0.943 120.661 119.800 -0.136 0.000 2.296 23 Q HA 0.392 4.734 4.340 0.004 0.000 0.263 23 Q C 1.125 177.161 176.000 0.059 0.000 1.026 23 Q CA 1.119 56.987 55.803 0.107 0.000 0.912 23 Q CB 0.317 29.232 28.738 0.294 0.000 1.198 23 Q HN 1.185 nan 8.270 nan 0.000 0.407 24 G N 2.593 111.424 108.800 0.052 0.000 2.203 24 G HA2 -0.233 3.730 3.960 0.004 0.000 0.263 24 G HA3 -0.233 3.730 3.960 0.004 0.000 0.263 24 G C -0.107 174.799 174.900 0.011 0.000 1.012 24 G CA 0.390 45.511 45.100 0.036 0.000 0.749 24 G HN 1.007 nan 8.290 nan 0.000 0.512 25 A N -1.663 121.148 122.820 -0.015 0.000 2.610 25 A HA 0.896 5.218 4.320 0.004 0.000 0.291 25 A C -0.136 177.418 177.584 -0.049 0.000 1.086 25 A CA 0.632 52.654 52.037 -0.024 0.000 0.677 25 A CB 0.996 19.987 19.000 -0.015 0.000 1.278 25 A HN 1.689 nan 8.150 nan 0.000 0.414 26 S N 0.136 115.812 115.700 -0.039 0.000 2.541 26 S HA 0.581 5.053 4.470 0.004 0.000 0.283 26 S C -1.899 172.672 174.600 -0.047 0.000 1.196 26 S CA -1.481 56.691 58.200 -0.045 0.000 1.062 26 S CB 0.956 64.138 63.200 -0.029 0.000 1.009 26 S HN 0.343 nan 8.310 nan 0.000 0.502 27 P HA -0.065 nan 4.420 nan 0.000 0.222 27 P C 1.213 178.498 177.300 -0.025 0.000 1.147 27 P CA 0.917 63.989 63.100 -0.046 0.000 0.790 27 P CB 0.013 31.681 31.700 -0.053 0.000 0.780 28 S N -3.127 112.561 115.700 -0.021 0.000 2.496 28 S HA 0.080 4.553 4.470 0.004 0.000 0.224 28 S C 1.134 175.724 174.600 -0.016 0.000 0.996 28 S CA 0.288 58.480 58.200 -0.013 0.000 0.927 28 S CB -0.374 62.820 63.200 -0.011 0.000 0.774 28 S HN 0.000 nan 8.310 nan 0.000 0.524 29 S N 0.440 116.129 115.700 -0.018 0.000 2.386 29 S HA 0.519 4.991 4.470 0.004 0.000 0.152 29 S C -1.098 173.492 174.600 -0.016 0.000 1.511 29 S CA -0.526 57.664 58.200 -0.017 0.000 1.246 29 S CB 0.755 63.946 63.200 -0.014 0.000 1.338 29 S HN 0.347 nan 8.310 nan 0.000 0.409 30 V N 2.936 122.841 119.914 -0.016 0.000 2.680 30 V HA 0.800 4.923 4.120 0.004 0.000 0.309 30 V C -0.245 175.848 176.094 -0.002 0.000 1.052 30 V CA -0.394 61.901 62.300 -0.008 0.000 0.908 30 V CB 2.139 33.956 31.823 -0.010 0.000 1.001 30 V HN 0.619 nan 8.190 nan 0.000 0.431 31 S N 4.875 120.579 115.700 0.007 0.000 2.442 31 S HA 0.498 4.970 4.470 0.004 0.000 0.297 31 S C -0.036 174.583 174.600 0.031 0.000 1.131 31 S CA -0.365 57.840 58.200 0.008 0.000 1.092 31 S CB 0.380 63.581 63.200 0.001 0.000 0.998 31 S HN 0.985 nan 8.310 nan 0.000 0.478 32 K N 3.028 123.449 120.400 0.035 0.000 3.689 32 K HA -0.094 4.229 4.320 0.004 0.000 0.276 32 K C -2.592 174.115 176.600 0.178 0.000 0.932 32 K CA 0.575 56.910 56.287 0.080 0.000 0.758 32 K CB -0.941 31.562 32.500 0.004 0.000 1.500 32 K HN 0.481 nan 8.250 nan 0.000 0.448 33 P HA 0.256 nan 4.420 nan 0.000 0.276 33 P C -0.425 176.953 177.300 0.130 0.000 1.244 33 P CA -0.389 62.786 63.100 0.124 0.000 0.801 33 P CB 1.008 32.743 31.700 0.059 0.000 1.006 34 I N 1.575 122.181 120.570 0.060 0.000 2.534 34 I HA 0.284 4.456 4.170 0.004 0.000 0.288 34 I C -1.403 174.689 176.117 -0.042 0.000 1.077 34 I CA -1.406 59.853 61.300 -0.068 0.000 1.051 34 I CB 1.817 39.649 38.000 -0.280 0.000 1.234 34 I HN 0.110 nan 8.210 nan 0.000 0.425 35 L N 8.362 129.554 121.223 -0.051 0.000 2.276 35 L HA 0.529 4.871 4.340 0.004 0.000 0.286 35 L C -1.338 175.493 176.870 -0.065 0.000 1.061 35 L CA -0.025 54.804 54.840 -0.018 0.000 0.807 35 L CB 1.125 43.188 42.059 0.006 0.000 1.177 35 L HN 0.496 nan 8.230 nan 0.000 0.429 36 L N 6.265 127.462 121.223 -0.042 0.000 2.280 36 L HA 0.505 4.847 4.340 0.004 0.000 0.287 36 L C -0.765 176.165 176.870 0.100 0.000 1.023 36 L CA -0.838 53.859 54.840 -0.238 0.000 0.819 36 L CB 1.638 43.310 42.059 -0.644 0.000 1.212 36 L HN 0.290 nan 8.230 nan 0.000 0.420 37 V N 5.123 125.148 119.914 0.185 0.000 2.328 37 V HA 0.312 4.434 4.120 0.004 0.000 0.278 37 V C -1.772 174.639 176.094 0.527 0.000 1.021 37 V CA -1.644 60.842 62.300 0.310 0.000 0.838 37 V CB 1.020 32.957 31.823 0.189 0.000 0.999 37 V HN 0.584 nan 8.190 nan 0.000 0.447 38 P HA 0.157 nan 4.420 nan 0.000 0.272 38 P C 0.262 177.646 177.300 0.141 0.000 1.254 38 P CA 0.217 63.499 63.100 0.303 0.000 0.795 38 P CB 0.957 32.766 31.700 0.182 0.000 1.022 39 G N -0.523 108.293 108.800 0.028 0.000 2.511 39 G HA2 0.382 4.345 3.960 0.004 0.000 0.316 39 G HA3 0.382 4.345 3.960 0.004 0.000 0.316 39 G C -0.579 174.198 174.900 -0.204 0.000 1.210 39 G CA -0.426 44.490 45.100 -0.306 0.000 0.969 39 G HN 0.416 nan 8.290 nan 0.000 0.492 40 T N -0.041 114.359 114.554 -0.256 0.000 2.934 40 T HA 0.373 4.726 4.350 0.004 0.000 0.306 40 T C 1.485 176.133 174.700 -0.088 0.000 1.042 40 T CA 1.438 63.454 62.100 -0.140 0.000 1.145 40 T CB 0.739 69.513 68.868 -0.156 0.000 0.982 40 T HN 1.844 nan 8.240 nan 0.000 0.544 41 G N 2.388 111.187 108.800 -0.002 0.000 2.143 41 G HA2 -0.219 3.744 3.960 0.004 0.000 0.248 41 G HA3 -0.219 3.744 3.960 0.004 0.000 0.248 41 G C 0.269 175.215 174.900 0.076 0.000 0.991 41 G CA 0.377 45.492 45.100 0.025 0.000 0.689 41 G HN 1.300 nan 8.290 nan 0.000 0.522 42 T N -2.754 111.888 114.554 0.147 0.000 2.864 42 T HA 0.811 5.164 4.350 0.004 0.000 0.299 42 T C -0.005 174.815 174.700 0.201 0.000 1.166 42 T CA 0.427 62.639 62.100 0.187 0.000 1.007 42 T CB 2.260 71.193 68.868 0.109 0.000 1.219 42 T HN 1.209 nan 8.240 nan 0.000 0.506 43 T N -1.582 113.079 114.554 0.178 0.000 2.936 43 T HA 0.626 4.978 4.350 0.004 0.000 0.282 43 T C 1.743 176.472 174.700 0.048 0.000 1.003 43 T CA -0.238 61.916 62.100 0.090 0.000 1.005 43 T CB 0.869 69.779 68.868 0.070 0.000 1.097 43 T HN 0.971 nan 8.240 nan 0.000 0.532 44 G N 1.131 109.988 108.800 0.096 0.000 2.553 44 G HA2 -0.150 3.812 3.960 0.004 0.000 0.218 44 G HA3 -0.150 3.812 3.960 0.004 0.000 0.218 44 G C -0.941 173.820 174.900 -0.232 0.000 1.195 44 G CA 1.040 46.178 45.100 0.065 0.000 0.779 44 G HN 0.650 nan 8.290 nan 0.000 0.577 45 P HA -0.081 nan 4.420 nan 0.000 0.215 45 P C 1.942 179.112 177.300 -0.217 0.000 1.153 45 P CA 1.420 64.268 63.100 -0.421 0.000 0.853 45 P CB -0.092 31.431 31.700 -0.295 0.000 0.788 46 Q N -1.203 118.521 119.800 -0.127 0.000 2.226 46 Q HA -0.100 4.243 4.340 0.004 0.000 0.204 46 Q C 2.222 178.126 176.000 -0.160 0.000 0.975 46 Q CA 1.308 57.057 55.803 -0.090 0.000 0.866 46 Q CB -0.485 28.254 28.738 0.000 0.000 0.915 46 Q HN 0.205 nan 8.270 nan 0.000 0.440 47 S N -0.742 114.797 115.700 -0.269 0.000 2.406 47 S HA 0.026 4.498 4.470 0.004 0.000 0.224 47 S C 0.868 174.975 174.600 -0.823 0.000 1.030 47 S CA 0.674 58.537 58.200 -0.561 0.000 0.958 47 S CB 0.191 62.906 63.200 -0.809 0.000 0.811 47 S HN 0.297 nan 8.310 nan 0.000 0.489 48 F N 0.511 120.394 119.950 -0.110 0.000 2.706 48 F HA 0.379 4.908 4.527 0.004 0.000 0.313 48 F C 1.446 177.142 175.800 -0.173 0.000 1.096 48 F CA -0.623 57.307 58.000 -0.115 0.000 1.219 48 F CB -0.084 38.890 39.000 -0.043 0.000 1.051 48 F HN -0.016 nan 8.300 nan 0.000 0.568 49 D N 0.509 120.851 120.400 -0.097 0.000 2.149 49 D HA -0.147 4.495 4.640 0.004 0.000 0.198 49 D C 2.218 178.454 176.300 -0.107 0.000 0.990 49 D CA 1.935 55.861 54.000 -0.123 0.000 0.839 49 D CB -0.156 40.561 40.800 -0.139 0.000 0.948 49 D HN 0.254 nan 8.370 nan 0.000 0.460 50 S N -0.836 114.787 115.700 -0.129 0.000 2.593 50 S HA 0.028 4.500 4.470 0.004 0.000 0.217 50 S C 0.901 175.384 174.600 -0.194 0.000 0.966 50 S CA 0.372 58.481 58.200 -0.151 0.000 0.914 50 S CB -0.143 62.961 63.200 -0.160 0.000 0.776 50 S HN 0.407 nan 8.310 nan 0.000 0.523 51 N N -0.770 117.824 118.700 -0.177 0.000 3.234 51 N HA 0.218 4.960 4.740 0.004 0.000 0.237 51 N C 0.673 175.988 175.510 -0.324 0.000 1.372 51 N CA -0.543 52.322 53.050 -0.308 0.000 1.273 51 N CB -0.682 37.598 38.487 -0.345 0.000 0.973 51 N HN 0.225 nan 8.380 nan 0.000 0.898 52 W N 0.910 122.211 121.300 0.002 0.000 2.699 52 W HA 0.398 5.060 4.660 0.003 0.000 0.249 52 W C 1.456 177.963 176.519 -0.020 0.000 1.280 52 W CA 0.007 57.346 57.345 -0.010 0.000 1.345 52 W CB -0.048 29.390 29.460 -0.037 0.000 1.128 52 W HN 0.196 nan 8.180 nan 0.000 0.642 53 I N 1.468 122.130 120.570 0.152 0.000 2.235 53 I HA -0.176 3.997 4.170 0.004 0.000 0.241 53 I C -0.147 176.021 176.117 0.084 0.000 1.085 53 I CA 0.958 62.325 61.300 0.112 0.000 1.378 53 I CB -1.586 36.424 38.000 0.015 0.000 1.076 53 I HN -0.208 nan 8.210 nan 0.000 0.415 54 P HA -0.109 nan 4.420 nan 0.000 0.218 54 P C 1.978 179.255 177.300 -0.039 0.000 1.152 54 P CA 1.418 64.504 63.100 -0.022 0.000 0.826 54 P CB 0.040 31.692 31.700 -0.080 0.000 0.790 55 L N 0.516 121.666 121.223 -0.122 0.000 2.093 55 L HA -0.126 4.216 4.340 0.004 0.000 0.208 55 L C 2.874 179.822 176.870 0.130 0.000 1.085 55 L CA 2.067 56.802 54.840 -0.175 0.000 0.755 55 L CB -1.051 40.641 42.059 -0.611 0.000 0.904 55 L HN 0.120 nan 8.230 nan 0.000 0.435 56 S N -1.869 113.993 115.700 0.271 0.000 2.406 56 S HA -0.129 4.344 4.470 0.004 0.000 0.228 56 S C 1.904 176.717 174.600 0.355 0.000 1.020 56 S CA 1.258 59.698 58.200 0.401 0.000 0.965 56 S CB -0.556 62.832 63.200 0.314 0.000 0.798 56 S HN 0.318 nan 8.310 nan 0.000 0.488 57 T N 2.630 117.317 114.554 0.222 0.000 2.746 57 T HA -0.089 4.263 4.350 0.004 0.000 0.267 57 T C 1.906 176.683 174.700 0.128 0.000 1.039 57 T CA 1.618 63.818 62.100 0.166 0.000 1.142 57 T CB -0.424 68.513 68.868 0.115 0.000 0.866 57 T HN 0.545 nan 8.240 nan 0.000 0.444 58 Q N 0.241 120.106 119.800 0.109 0.000 2.291 58 Q HA 0.115 4.457 4.340 0.004 0.000 0.205 58 Q C 1.907 177.978 176.000 0.117 0.000 0.970 58 Q CA 0.712 56.564 55.803 0.082 0.000 0.876 58 Q CB -0.227 28.535 28.738 0.040 0.000 0.935 58 Q HN 0.478 nan 8.270 nan 0.000 0.455 59 L N -1.097 120.244 121.223 0.197 0.000 2.591 59 L HA 0.143 4.486 4.340 0.004 0.000 0.228 59 L C 1.014 177.880 176.870 -0.007 0.000 1.133 59 L CA 0.440 55.400 54.840 0.199 0.000 0.880 59 L CB 0.165 42.487 42.059 0.438 0.000 1.033 59 L HN 0.397 nan 8.230 nan 0.000 0.450 60 G N -1.184 107.610 108.800 -0.010 0.000 2.144 60 G HA2 -0.273 3.689 3.960 0.004 0.000 0.218 60 G HA3 -0.273 3.689 3.960 0.004 0.000 0.218 60 G C -0.187 174.591 174.900 -0.203 0.000 0.988 60 G CA -0.507 44.512 45.100 -0.135 0.000 0.659 60 G HN 0.224 nan 8.290 nan 0.000 0.522 61 Y N 0.277 120.623 120.300 0.076 0.000 2.453 61 Y HA 0.663 5.216 4.550 0.004 0.000 0.326 61 Y C 0.919 176.863 175.900 0.073 0.000 1.186 61 Y CA -0.413 57.730 58.100 0.072 0.000 1.200 61 Y CB 1.716 40.229 38.460 0.087 0.000 1.247 61 Y HN 0.009 nan 8.280 nan 0.000 0.482 62 T N 5.361 120.061 114.554 0.244 0.000 2.781 62 T HA 0.264 4.616 4.350 0.004 0.000 0.305 62 T C -2.725 172.075 174.700 0.167 0.000 1.001 62 T CA -1.608 60.587 62.100 0.159 0.000 0.950 62 T CB 0.517 69.441 68.868 0.093 0.000 0.955 62 T HN 0.256 nan 8.240 nan 0.000 0.471 63 P HA 0.339 nan 4.420 nan 0.000 0.271 63 P C -0.745 176.678 177.300 0.205 0.000 1.220 63 P CA -0.315 62.929 63.100 0.239 0.000 0.768 63 P CB 0.473 32.374 31.700 0.334 0.000 0.848 64 c N 3.860 122.542 118.600 0.137 0.000 2.802 64 c HA 0.836 5.408 4.570 0.004 0.000 0.307 64 c C -0.588 173.586 174.090 0.140 0.000 1.222 64 c CA -0.115 56.155 56.329 -0.099 0.000 1.580 64 c CB 1.104 43.547 42.510 -0.112 0.000 2.119 64 c HN 0.882 nan 8.230 nan 0.000 0.479 65 W N 1.102 122.428 121.300 0.043 0.000 3.074 65 W HA 0.803 5.465 4.660 0.005 0.000 0.332 65 W C -1.392 175.173 176.519 0.077 0.000 1.253 65 W CA -1.237 56.149 57.345 0.068 0.000 1.180 65 W CB 0.140 29.680 29.460 0.133 0.000 1.445 65 W HN 0.782 nan 8.180 nan 0.000 0.573 66 I N 0.041 120.809 120.570 0.329 0.000 2.530 66 I HA 0.816 4.988 4.170 0.004 0.000 0.297 66 I C -0.535 175.709 176.117 0.212 0.000 1.011 66 I CA -1.026 60.397 61.300 0.205 0.000 1.107 66 I CB 2.446 40.538 38.000 0.154 0.000 1.285 66 I HN 0.412 nan 8.210 nan 0.000 0.436 67 S N 5.121 120.875 115.700 0.090 0.000 2.112 67 S HA 0.407 4.880 4.470 0.004 0.000 0.151 67 S C -2.465 171.970 174.600 -0.276 0.000 1.723 67 S CA -0.881 57.312 58.200 -0.012 0.000 1.263 67 S CB 0.242 63.487 63.200 0.075 0.000 1.194 67 S HN 0.562 nan 8.310 nan 0.000 0.419 68 P HA 0.158 nan 4.420 nan 0.000 0.263 68 P C -2.518 174.494 177.300 -0.480 0.000 1.195 68 P CA -0.801 61.757 63.100 -0.903 0.000 0.762 68 P CB -0.071 31.204 31.700 -0.708 0.000 0.799 69 P HA 0.305 nan 4.420 nan 0.000 0.288 69 P C -2.686 174.526 177.300 -0.147 0.000 1.267 69 P CA -2.148 60.794 63.100 -0.262 0.000 0.815 69 P CB 0.558 32.148 31.700 -0.184 0.000 0.989 70 P HA 0.337 nan 4.420 nan 0.000 0.303 70 P C -0.524 176.761 177.300 -0.026 0.000 1.370 70 P CA -0.753 62.255 63.100 -0.153 0.000 0.854 70 P CB 0.236 31.955 31.700 0.031 0.000 0.946 71 F N 2.251 122.171 119.950 -0.049 0.000 3.090 71 F HA -0.247 4.283 4.527 0.004 0.000 0.282 71 F C 1.251 177.016 175.800 -0.059 0.000 0.923 71 F CA 0.351 58.323 58.000 -0.046 0.000 0.977 71 F CB -1.923 37.057 39.000 -0.034 0.000 0.954 71 F HN 0.309 nan 8.300 nan 0.000 0.695 72 M N -2.268 117.333 119.600 0.001 0.000 2.762 72 M HA -0.300 4.183 4.480 0.004 0.000 0.190 72 M C 0.966 177.265 176.300 -0.001 0.000 0.586 72 M CA 0.949 56.236 55.300 -0.023 0.000 0.620 72 M CB -2.018 30.573 32.600 -0.015 0.000 2.269 72 M HN 0.546 nan 8.290 nan 0.000 0.563 73 L N -1.550 119.692 121.223 0.033 0.000 2.529 73 L HA 0.053 4.396 4.340 0.004 0.000 0.223 73 L C 1.264 178.147 176.870 0.022 0.000 1.113 73 L CA 0.180 55.041 54.840 0.035 0.000 0.861 73 L CB -0.168 41.935 42.059 0.074 0.000 1.012 73 L HN 0.329 nan 8.230 nan 0.000 0.461 74 N N 0.103 118.806 118.700 0.006 0.000 2.413 74 N HA -0.006 4.737 4.740 0.004 0.000 0.266 74 N C -0.297 175.208 175.510 -0.007 0.000 1.238 74 N CA -0.430 52.623 53.050 0.005 0.000 0.972 74 N CB 0.466 38.954 38.487 0.003 0.000 1.210 74 N HN -0.103 nan 8.380 nan 0.000 0.547 75 D N -0.498 119.898 120.400 -0.007 0.000 2.772 75 D HA -0.098 4.544 4.640 0.004 0.000 0.227 75 D C 0.487 176.759 176.300 -0.047 0.000 1.114 75 D CA 0.711 54.693 54.000 -0.030 0.000 0.832 75 D CB 0.367 41.156 40.800 -0.018 0.000 1.154 75 D HN 0.460 nan 8.370 nan 0.000 0.514 76 T N 3.771 118.260 114.554 -0.108 0.000 2.833 76 T HA -0.197 4.155 4.350 0.004 0.000 0.269 76 T C 1.721 176.324 174.700 -0.162 0.000 1.054 76 T CA 1.278 63.289 62.100 -0.149 0.000 1.135 76 T CB -0.043 68.680 68.868 -0.242 0.000 0.869 76 T HN 0.538 nan 8.240 nan 0.000 0.466 77 Q N 0.187 119.876 119.800 -0.186 0.000 2.224 77 Q HA -0.020 4.323 4.340 0.004 0.000 0.203 77 Q C 2.357 178.462 176.000 0.175 0.000 0.970 77 Q CA 0.864 56.666 55.803 -0.002 0.000 0.865 77 Q CB -0.155 28.614 28.738 0.052 0.000 0.922 77 Q HN 0.380 nan 8.270 nan 0.000 0.445 78 V N 1.061 121.040 119.914 0.109 0.000 2.599 78 V HA -0.140 3.982 4.120 0.004 0.000 0.245 78 V C 1.554 177.773 176.094 0.210 0.000 1.046 78 V CA 1.114 63.507 62.300 0.155 0.000 1.065 78 V CB -0.343 31.560 31.823 0.133 0.000 0.703 78 V HN 0.351 nan 8.190 nan 0.000 0.464 79 N N 0.500 119.277 118.700 0.128 0.000 2.223 79 N HA -0.141 4.601 4.740 0.004 0.000 0.185 79 N C 1.862 177.465 175.510 0.155 0.000 1.016 79 N CA 1.903 55.015 53.050 0.104 0.000 0.863 79 N CB -0.549 37.941 38.487 0.004 0.000 0.983 79 N HN 0.420 nan 8.380 nan 0.000 0.429 80 T N 1.292 115.930 114.554 0.140 0.000 2.867 80 T HA -0.066 4.286 4.350 0.004 0.000 0.268 80 T C 1.638 176.334 174.700 -0.006 0.000 1.057 80 T CA 0.921 63.103 62.100 0.136 0.000 1.136 80 T CB -0.084 68.974 68.868 0.318 0.000 0.874 80 T HN 0.381 nan 8.240 nan 0.000 0.466 81 E N 0.068 120.250 120.200 -0.030 0.000 2.110 81 E HA -0.140 4.212 4.350 0.004 0.000 0.193 81 E C 1.875 178.225 176.600 -0.417 0.000 0.988 81 E CA 1.105 57.304 56.400 -0.335 0.000 0.804 81 E CB -0.252 29.225 29.700 -0.372 0.000 0.745 81 E HN 0.583 nan 8.360 nan 0.000 0.458 82 Y N 0.394 120.550 120.300 -0.239 0.000 2.181 82 Y HA -0.226 4.327 4.550 0.004 0.000 0.288 82 Y C 2.424 178.244 175.900 -0.133 0.000 1.146 82 Y CA 1.461 59.454 58.100 -0.179 0.000 1.164 82 Y CB -0.198 38.208 38.460 -0.091 0.000 0.982 82 Y HN 0.074 nan 8.280 nan 0.000 0.515 83 M N -0.864 118.777 119.600 0.069 0.000 2.132 83 M HA -0.175 4.307 4.480 0.004 0.000 0.263 83 M C 1.911 178.198 176.300 -0.022 0.000 1.065 83 M CA 1.465 56.787 55.300 0.037 0.000 1.122 83 M CB -0.253 32.382 32.600 0.059 0.000 1.365 83 M HN 0.135 nan 8.290 nan 0.000 0.411 84 V N 1.255 121.108 119.914 -0.102 0.000 2.343 84 V HA -0.287 3.836 4.120 0.004 0.000 0.247 84 V C 2.033 178.138 176.094 0.020 0.000 1.051 84 V CA 2.261 64.511 62.300 -0.084 0.000 1.036 84 V CB -1.282 30.393 31.823 -0.246 0.000 0.654 84 V HN 0.603 nan 8.190 nan 0.000 0.451 85 N N 0.445 119.107 118.700 -0.063 0.000 2.120 85 N HA -0.130 4.613 4.740 0.004 0.000 0.188 85 N C 1.742 177.246 175.510 -0.011 0.000 1.024 85 N CA 1.536 54.562 53.050 -0.040 0.000 0.852 85 N CB -0.297 38.027 38.487 -0.272 0.000 1.003 85 N HN 0.406 nan 8.380 nan 0.000 0.424 86 A N 0.602 123.411 122.820 -0.019 0.000 1.877 86 A HA -0.083 4.240 4.320 0.004 0.000 0.216 86 A C 2.283 179.884 177.584 0.029 0.000 1.186 86 A CA 1.245 53.286 52.037 0.006 0.000 0.620 86 A CB -0.828 18.185 19.000 0.022 0.000 0.822 86 A HN 0.398 nan 8.150 nan 0.000 0.443 87 I N -0.512 120.078 120.570 0.034 0.000 2.179 87 I HA -0.247 3.925 4.170 0.004 0.000 0.242 87 I C 2.632 178.798 176.117 0.081 0.000 1.088 87 I CA 1.827 63.158 61.300 0.051 0.000 1.357 87 I CB -0.795 37.220 38.000 0.026 0.000 1.051 87 I HN 0.263 nan 8.210 nan 0.000 0.409 88 T N 0.813 115.407 114.554 0.067 0.000 2.665 88 T HA -0.222 4.130 4.350 0.004 0.000 0.268 88 T C 2.003 176.776 174.700 0.122 0.000 1.035 88 T CA 1.689 63.842 62.100 0.088 0.000 1.151 88 T CB -0.341 68.581 68.868 0.091 0.000 0.862 88 T HN 0.509 nan 8.240 nan 0.000 0.438 89 A N 0.948 123.818 122.820 0.083 0.000 1.898 89 A HA 0.100 4.422 4.320 0.004 0.000 0.216 89 A C 2.297 179.919 177.584 0.064 0.000 1.181 89 A CA 1.018 53.093 52.037 0.062 0.000 0.620 89 A CB -0.703 18.313 19.000 0.026 0.000 0.819 89 A HN 0.478 nan 8.150 nan 0.000 0.442 90 L N -2.079 119.184 121.223 0.068 0.000 2.156 90 L HA -0.141 4.201 4.340 0.004 0.000 0.208 90 L C 2.556 179.479 176.870 0.088 0.000 1.095 90 L CA 1.439 56.314 54.840 0.057 0.000 0.770 90 L CB -0.601 41.486 42.059 0.047 0.000 0.914 90 L HN 0.602 nan 8.230 nan 0.000 0.439 91 Y N 0.986 121.292 120.300 0.009 0.000 2.163 91 Y HA -0.232 4.320 4.550 0.004 0.000 0.288 91 Y C 2.501 178.408 175.900 0.011 0.000 1.136 91 Y CA 1.491 59.599 58.100 0.013 0.000 1.147 91 Y CB -0.147 38.322 38.460 0.015 0.000 0.987 91 Y HN 0.067 nan 8.280 nan 0.000 0.509 92 A N -0.260 122.609 122.820 0.082 0.000 1.968 92 A HA 0.039 4.362 4.320 0.004 0.000 0.217 92 A C 2.306 179.861 177.584 -0.047 0.000 1.169 92 A CA 1.217 53.249 52.037 -0.008 0.000 0.638 92 A CB -1.443 17.607 19.000 0.083 0.000 0.812 92 A HN 0.566 nan 8.150 nan 0.000 0.446 93 G N -0.311 108.478 108.800 -0.018 0.000 2.744 93 G HA2 0.062 4.024 3.960 0.004 0.000 0.211 93 G HA3 0.062 4.024 3.960 0.004 0.000 0.211 93 G C 1.249 176.124 174.900 -0.043 0.000 1.143 93 G CA 1.203 46.288 45.100 -0.024 0.000 0.788 93 G HN 0.839 nan 8.290 nan 0.000 0.534 94 S N -1.212 114.443 115.700 -0.075 0.000 2.602 94 S HA 0.443 4.916 4.470 0.004 0.000 0.240 94 S C 1.280 175.805 174.600 -0.124 0.000 0.992 94 S CA 0.582 58.735 58.200 -0.079 0.000 0.971 94 S CB 0.224 63.389 63.200 -0.059 0.000 0.855 94 S HN 1.332 nan 8.310 nan 0.000 0.481 95 G N 2.272 110.988 108.800 -0.141 0.000 2.204 95 G HA2 -0.255 3.707 3.960 0.004 0.000 0.244 95 G HA3 -0.255 3.707 3.960 0.004 0.000 0.244 95 G C 0.121 174.871 174.900 -0.250 0.000 1.062 95 G CA -0.299 44.713 45.100 -0.147 0.000 0.798 95 G HN 0.571 nan 8.290 nan 0.000 0.496 96 N N -0.891 117.543 118.700 -0.442 0.000 2.740 96 N HA -0.157 4.585 4.740 0.004 0.000 0.248 96 N C -0.303 174.639 175.510 -0.948 0.000 1.062 96 N CA 1.544 54.058 53.050 -0.894 0.000 0.704 96 N CB -1.060 37.205 38.487 -0.371 0.000 0.968 96 N HN 0.767 nan 8.380 nan 0.000 0.547 97 N N 0.919 119.179 118.700 -0.732 0.000 2.361 97 N HA 0.230 4.972 4.740 0.004 0.000 0.302 97 N C 0.244 175.738 175.510 -0.027 0.000 1.074 97 N CA -0.454 52.433 53.050 -0.272 0.000 0.850 97 N CB 1.617 40.032 38.487 -0.120 0.000 1.228 97 N HN 0.066 nan 8.380 nan 0.000 0.491 98 K N 1.045 121.574 120.400 0.215 0.000 2.336 98 K HA 0.223 4.545 4.320 0.004 0.000 0.262 98 K C -0.091 176.611 176.600 0.169 0.000 0.992 98 K CA 0.122 56.580 56.287 0.285 0.000 0.927 98 K CB 0.449 33.055 32.500 0.177 0.000 0.956 98 K HN 0.460 nan 8.250 nan 0.000 0.495 99 L N -0.715 120.597 121.223 0.148 0.000 2.409 99 L HA 0.659 5.002 4.340 0.004 0.000 0.262 99 L C -2.789 174.109 176.870 0.047 0.000 0.992 99 L CA -2.525 52.374 54.840 0.099 0.000 0.817 99 L CB 2.113 44.229 42.059 0.096 0.000 1.350 99 L HN 0.393 nan 8.230 nan 0.000 0.411 100 P HA 0.229 nan 4.420 nan 0.000 0.278 100 P C -1.026 176.218 177.300 -0.094 0.000 1.238 100 P CA -0.305 62.758 63.100 -0.063 0.000 0.794 100 P CB 1.956 33.576 31.700 -0.134 0.000 0.955 101 V N 4.374 124.232 119.914 -0.094 0.000 2.407 101 V HA 0.319 4.441 4.120 0.004 0.000 0.291 101 V C 0.254 176.270 176.094 -0.130 0.000 1.018 101 V CA -0.643 61.606 62.300 -0.086 0.000 0.842 101 V CB 1.416 33.222 31.823 -0.029 0.000 0.996 101 V HN 0.468 nan 8.190 nan 0.000 0.426 102 L N 5.897 127.012 121.223 -0.181 0.000 2.317 102 L HA 0.898 5.241 4.340 0.004 0.000 0.281 102 L C 0.243 177.056 176.870 -0.095 0.000 1.024 102 L CA 0.254 54.958 54.840 -0.227 0.000 0.810 102 L CB 1.961 43.776 42.059 -0.406 0.000 1.240 102 L HN 0.885 nan 8.230 nan 0.000 0.427 103 T N 0.360 114.947 114.554 0.055 0.000 2.865 103 T HA 0.552 4.905 4.350 0.004 0.000 0.294 103 T C -1.564 173.423 174.700 0.479 0.000 1.119 103 T CA -0.647 61.607 62.100 0.257 0.000 1.007 103 T CB 1.613 70.580 68.868 0.166 0.000 1.225 103 T HN 0.632 nan 8.240 nan 0.000 0.515 104 W N 1.133 122.600 121.300 0.279 0.000 2.998 104 W HA 0.642 5.304 4.660 0.003 0.000 0.335 104 W C 0.718 177.280 176.519 0.072 0.000 1.110 104 W CA 0.266 57.714 57.345 0.172 0.000 1.230 104 W CB 1.527 31.049 29.460 0.103 0.000 1.405 104 W HN 1.246 nan 8.180 nan 0.000 0.493 105 S N 1.697 117.167 115.700 -0.382 0.000 4.110 105 S HA -0.464 4.009 4.470 0.004 0.000 0.573 105 S C 1.595 176.068 174.600 -0.211 0.000 1.936 105 S CA 2.329 60.272 58.200 -0.428 0.000 4.227 105 S CB -1.523 61.175 63.200 -0.837 0.000 0.327 105 S HN 0.865 nan 8.310 nan 0.000 0.532 106 Q N 1.008 120.681 119.800 -0.212 0.000 2.181 106 Q HA -0.099 4.244 4.340 0.004 0.000 0.205 106 Q C 2.177 178.153 176.000 -0.039 0.000 0.980 106 Q CA 1.967 57.700 55.803 -0.117 0.000 0.862 106 Q CB -1.109 27.562 28.738 -0.111 0.000 0.905 106 Q HN 0.812 nan 8.270 nan 0.000 0.429 107 G N -0.222 108.577 108.800 -0.002 0.000 2.475 107 G HA2 -0.264 3.699 3.960 0.004 0.000 0.220 107 G HA3 -0.264 3.699 3.960 0.004 0.000 0.220 107 G C 1.205 176.165 174.900 0.099 0.000 1.125 107 G CA 0.818 45.974 45.100 0.093 0.000 0.755 107 G HN 0.532 nan 8.290 nan 0.000 0.565 108 G N 0.600 109.428 108.800 0.047 0.000 2.394 108 G HA2 -0.046 3.917 3.960 0.004 0.000 0.215 108 G HA3 -0.046 3.917 3.960 0.004 0.000 0.215 108 G C 1.691 176.683 174.900 0.153 0.000 1.165 108 G CA 0.864 45.997 45.100 0.056 0.000 0.784 108 G HN 0.401 nan 8.290 nan 0.000 0.535 109 L N 1.046 122.301 121.223 0.053 0.000 2.083 109 L HA -0.009 4.333 4.340 0.004 0.000 0.209 109 L C 2.825 179.863 176.870 0.281 0.000 1.083 109 L CA 1.427 56.382 54.840 0.191 0.000 0.752 109 L CB -0.496 41.606 42.059 0.072 0.000 0.899 109 L HN 0.076 nan 8.230 nan 0.000 0.433 110 V N 0.008 120.038 119.914 0.194 0.000 2.358 110 V HA -0.266 3.856 4.120 0.004 0.000 0.246 110 V C 2.803 179.063 176.094 0.277 0.000 1.047 110 V CA 1.587 64.022 62.300 0.224 0.000 1.035 110 V CB -1.336 30.568 31.823 0.135 0.000 0.658 110 V HN 0.611 nan 8.190 nan 0.000 0.452 111 A N -0.592 122.358 122.820 0.217 0.000 1.902 111 A HA -0.297 4.025 4.320 0.004 0.000 0.217 111 A C 2.171 179.873 177.584 0.197 0.000 1.181 111 A CA 2.217 54.361 52.037 0.180 0.000 0.623 111 A CB -0.540 18.543 19.000 0.139 0.000 0.818 111 A HN 0.520 nan 8.150 nan 0.000 0.443 112 Q N -1.253 118.700 119.800 0.256 0.000 2.119 112 Q HA -0.136 4.206 4.340 0.004 0.000 0.201 112 Q C 1.860 177.992 176.000 0.219 0.000 0.972 112 Q CA 1.479 57.392 55.803 0.183 0.000 0.847 112 Q CB -0.383 28.469 28.738 0.191 0.000 0.903 112 Q HN 0.810 nan 8.270 nan 0.000 0.433 113 W N -0.019 121.398 121.300 0.194 0.000 2.388 113 W HA -0.055 4.607 4.660 0.004 0.000 0.294 113 W C 1.491 178.232 176.519 0.371 0.000 1.212 113 W CA 1.641 59.172 57.345 0.310 0.000 1.271 113 W CB -0.388 29.272 29.460 0.334 0.000 1.126 113 W HN 0.293 nan 8.180 nan 0.000 0.535 114 G N 1.044 110.091 108.800 0.412 0.000 2.394 114 G HA2 -0.227 3.735 3.960 0.004 0.000 0.214 114 G HA3 -0.227 3.735 3.960 0.004 0.000 0.214 114 G C 1.637 176.660 174.900 0.205 0.000 1.176 114 G CA 0.902 46.192 45.100 0.316 0.000 0.786 114 G HN 0.225 nan 8.290 nan 0.000 0.533 115 L N 0.632 121.907 121.223 0.087 0.000 2.131 115 L HA -0.059 4.283 4.340 0.004 0.000 0.210 115 L C 3.111 179.913 176.870 -0.114 0.000 1.092 115 L CA 1.349 56.186 54.840 -0.004 0.000 0.759 115 L CB -0.504 41.538 42.059 -0.027 0.000 0.903 115 L HN 0.171 nan 8.230 nan 0.000 0.435 116 T N -0.700 113.715 114.554 -0.230 0.000 2.732 116 T HA -0.079 4.274 4.350 0.004 0.000 0.261 116 T C 1.396 175.665 174.700 -0.717 0.000 1.040 116 T CA 1.366 63.134 62.100 -0.553 0.000 1.145 116 T CB -0.190 68.179 68.868 -0.832 0.000 0.866 116 T HN 0.122 nan 8.240 nan 0.000 0.427 117 F N -0.392 119.366 119.950 -0.320 0.000 2.698 117 F HA 0.380 4.909 4.527 0.004 0.000 0.295 117 F C 0.219 175.681 175.800 -0.563 0.000 1.124 117 F CA -0.475 57.243 58.000 -0.470 0.000 1.426 117 F CB 0.084 38.675 39.000 -0.681 0.000 1.120 117 F HN 0.035 nan 8.300 nan 0.000 0.583 118 F N 0.952 120.831 119.950 -0.117 0.000 2.366 118 F HA 0.378 4.907 4.527 0.004 0.000 0.357 118 F C -1.834 173.904 175.800 -0.104 0.000 1.107 118 F CA -2.832 55.107 58.000 -0.102 0.000 1.208 118 F CB 0.518 39.498 39.000 -0.032 0.000 1.464 118 F HN -0.198 nan 8.300 nan 0.000 0.501 119 P HA -0.224 nan 4.420 nan 0.000 0.217 119 P C 1.803 179.081 177.300 -0.037 0.000 1.148 119 P CA 1.709 64.776 63.100 -0.055 0.000 0.828 119 P CB 0.160 31.808 31.700 -0.086 0.000 0.783 120 S N 0.101 115.791 115.700 -0.016 0.000 2.399 120 S HA -0.164 4.309 4.470 0.004 0.000 0.231 120 S C 1.894 176.453 174.600 -0.069 0.000 1.022 120 S CA 1.280 59.456 58.200 -0.041 0.000 0.983 120 S CB -1.652 61.531 63.200 -0.028 0.000 0.803 120 S HN 0.336 nan 8.310 nan 0.000 0.480 121 I N -1.079 119.477 120.570 -0.024 0.000 3.111 121 I HA 0.135 4.308 4.170 0.004 0.000 0.272 121 I C 2.291 178.366 176.117 -0.070 0.000 1.268 121 I CA 0.215 61.482 61.300 -0.055 0.000 1.467 121 I CB -0.320 37.678 38.000 -0.004 0.000 1.087 121 I HN 0.075 nan 8.210 nan 0.000 0.467 122 R N 1.813 122.278 120.500 -0.058 0.000 2.193 122 R HA -0.068 4.275 4.340 0.004 0.000 0.229 122 R C 1.983 178.241 176.300 -0.070 0.000 1.110 122 R CA 1.593 57.657 56.100 -0.059 0.000 0.988 122 R CB -0.372 29.892 30.300 -0.060 0.000 0.871 122 R HN 0.634 nan 8.270 nan 0.000 0.458 123 S N -0.337 115.301 115.700 -0.103 0.000 2.557 123 S HA 0.176 4.649 4.470 0.004 0.000 0.223 123 S C 1.130 175.628 174.600 -0.171 0.000 0.969 123 S CA -0.273 57.864 58.200 -0.106 0.000 0.927 123 S CB 0.432 63.571 63.200 -0.103 0.000 0.806 123 S HN 0.200 nan 8.310 nan 0.000 0.489 124 K N 0.653 120.922 120.400 -0.219 0.000 2.380 124 K HA 0.298 4.621 4.320 0.004 0.000 0.198 124 K C -0.588 176.000 176.600 -0.021 0.000 1.070 124 K CA 0.084 56.201 56.287 -0.284 0.000 1.040 124 K CB 1.096 33.289 32.500 -0.511 0.000 0.903 124 K HN 0.197 nan 8.250 nan 0.000 0.549 125 V N 2.310 122.210 119.914 -0.023 0.000 2.370 125 V HA 0.020 4.142 4.120 0.004 0.000 0.279 125 V C 0.648 176.751 176.094 0.015 0.000 1.029 125 V CA -0.214 62.090 62.300 0.008 0.000 0.870 125 V CB 1.379 33.198 31.823 -0.008 0.000 0.984 125 V HN 0.092 nan 8.190 nan 0.000 0.451 126 D N 3.985 124.405 120.400 0.032 0.000 2.091 126 D HA -0.028 4.615 4.640 0.004 0.000 0.199 126 D C 0.949 177.252 176.300 0.005 0.000 0.980 126 D CA 1.354 55.373 54.000 0.032 0.000 0.831 126 D CB 0.421 41.252 40.800 0.051 0.000 0.987 126 D HN 0.737 nan 8.370 nan 0.000 0.460 127 R N -1.663 118.830 120.500 -0.012 0.000 2.733 127 R HA 0.517 4.859 4.340 0.004 0.000 0.272 127 R C -1.996 174.270 176.300 -0.056 0.000 1.029 127 R CA -0.985 55.094 56.100 -0.035 0.000 0.888 127 R CB 0.596 30.874 30.300 -0.037 0.000 1.251 127 R HN 0.080 nan 8.270 nan 0.000 0.464 128 L N 1.276 122.456 121.223 -0.072 0.000 2.376 128 L HA 0.537 4.879 4.340 0.004 0.000 0.275 128 L C -1.373 175.414 176.870 -0.139 0.000 0.987 128 L CA -0.756 54.034 54.840 -0.083 0.000 0.828 128 L CB 1.981 44.015 42.059 -0.042 0.000 1.249 128 L HN 0.826 nan 8.230 nan 0.000 0.409 129 M N 5.721 125.198 119.600 -0.206 0.000 2.131 129 M HA 0.729 5.211 4.480 0.004 0.000 0.345 129 M C -0.865 175.189 176.300 -0.411 0.000 1.060 129 M CA -0.405 54.677 55.300 -0.364 0.000 1.011 129 M CB 0.721 33.057 32.600 -0.440 0.000 1.328 129 M HN 0.686 nan 8.290 nan 0.000 0.396 130 A N 4.388 127.006 122.820 -0.336 0.000 2.274 130 A HA 0.744 5.067 4.320 0.004 0.000 0.309 130 A C -1.348 176.057 177.584 -0.298 0.000 1.226 130 A CA -0.357 51.565 52.037 -0.191 0.000 0.853 130 A CB 0.089 19.088 19.000 -0.002 0.000 1.146 130 A HN 0.702 nan 8.150 nan 0.000 0.518 131 F N 1.919 121.916 119.950 0.078 0.000 2.426 131 F HA 0.526 5.054 4.527 0.003 0.000 0.348 131 F C 1.047 176.964 175.800 0.195 0.000 1.124 131 F CA 0.395 58.478 58.000 0.139 0.000 1.008 131 F CB 1.752 40.841 39.000 0.148 0.000 1.139 131 F HN 1.001 nan 8.300 nan 0.000 0.452 132 A N 3.087 126.104 122.820 0.329 0.000 2.791 132 A HA -0.168 4.155 4.320 0.004 0.000 0.292 132 A C -2.511 175.107 177.584 0.057 0.000 1.487 132 A CA -0.249 51.925 52.037 0.227 0.000 0.760 132 A CB -2.238 16.874 19.000 0.186 0.000 1.031 132 A HN 0.349 nan 8.150 nan 0.000 0.503 133 P HA 0.344 nan 4.420 nan 0.000 0.271 133 P C -0.617 176.402 177.300 -0.469 0.000 1.218 133 P CA 0.316 63.176 63.100 -0.399 0.000 0.780 133 P CB 0.723 31.977 31.700 -0.744 0.000 0.901 134 D N 1.805 121.940 120.400 -0.442 0.000 2.634 134 D HA 0.065 4.708 4.640 0.004 0.000 0.318 134 D C 0.358 176.534 176.300 -0.208 0.000 1.226 134 D CA -0.716 53.123 54.000 -0.269 0.000 0.899 134 D CB -0.478 40.235 40.800 -0.145 0.000 1.025 134 D HN 0.169 nan 8.370 nan 0.000 0.501 135 Y N 1.091 121.387 120.300 -0.005 0.000 2.274 135 Y HA -0.047 4.506 4.550 0.004 0.000 0.290 135 Y C 1.935 177.858 175.900 0.039 0.000 1.145 135 Y CA 0.847 58.963 58.100 0.027 0.000 1.203 135 Y CB -0.090 38.373 38.460 0.006 0.000 0.984 135 Y HN 0.098 nan 8.280 nan 0.000 0.533 136 K N 0.034 120.516 120.400 0.137 0.000 2.437 136 K HA 0.301 4.623 4.320 0.004 0.000 0.205 136 K C 0.988 177.614 176.600 0.043 0.000 1.026 136 K CA 0.423 56.765 56.287 0.093 0.000 1.153 136 K CB 0.147 32.688 32.500 0.068 0.000 0.863 136 K HN 0.377 nan 8.250 nan 0.000 0.502 137 G N 1.196 110.006 108.800 0.017 0.000 2.539 137 G HA2 -0.293 3.669 3.960 0.004 0.000 0.256 137 G HA3 -0.293 3.669 3.960 0.004 0.000 0.256 137 G C -0.359 174.514 174.900 -0.045 0.000 1.233 137 G CA 0.071 45.159 45.100 -0.020 0.000 0.936 137 G HN 0.248 nan 8.290 nan 0.000 0.571 138 T N -1.738 112.783 114.554 -0.056 0.000 3.041 138 T HA 0.559 4.911 4.350 0.004 0.000 0.321 138 T C 1.320 175.981 174.700 -0.065 0.000 1.184 138 T CA 0.688 62.747 62.100 -0.067 0.000 1.050 138 T CB 1.360 70.166 68.868 -0.103 0.000 1.159 138 T HN 2.018 nan 8.240 nan 0.000 0.469 139 V N 3.721 123.603 119.914 -0.052 0.000 2.809 139 V HA 0.160 4.283 4.120 0.004 0.000 0.256 139 V C 2.158 178.210 176.094 -0.070 0.000 1.080 139 V CA 1.046 63.316 62.300 -0.051 0.000 1.102 139 V CB -1.049 30.755 31.823 -0.032 0.000 0.705 139 V HN 0.841 nan 8.190 nan 0.000 0.475 140 L N 0.633 121.808 121.223 -0.080 0.000 2.549 140 L HA 0.099 4.441 4.340 0.004 0.000 0.229 140 L C 2.567 179.366 176.870 -0.118 0.000 1.158 140 L CA 1.104 55.889 54.840 -0.091 0.000 0.842 140 L CB -0.654 41.349 42.059 -0.092 0.000 0.952 140 L HN 0.459 nan 8.230 nan 0.000 0.452 141 A N -0.169 122.567 122.820 -0.139 0.000 2.220 141 A HA 0.239 4.562 4.320 0.004 0.000 0.211 141 A C 2.271 179.717 177.584 -0.230 0.000 1.176 141 A CA 0.637 52.562 52.037 -0.188 0.000 0.834 141 A CB -0.378 18.500 19.000 -0.204 0.000 0.868 141 A HN 0.357 nan 8.150 nan 0.000 0.488 142 G N 1.567 110.260 108.800 -0.178 0.000 2.553 142 G HA2 -0.230 3.733 3.960 0.004 0.000 0.218 142 G HA3 -0.230 3.733 3.960 0.004 0.000 0.218 142 G C -0.223 174.561 174.900 -0.193 0.000 1.195 142 G CA 1.509 46.502 45.100 -0.179 0.000 0.779 142 G HN 0.460 nan 8.290 nan 0.000 0.577 143 P HA -0.073 nan 4.420 nan 0.000 0.216 143 P C 2.005 179.217 177.300 -0.145 0.000 1.150 143 P CA 0.837 63.866 63.100 -0.118 0.000 0.843 143 P CB -0.136 31.510 31.700 -0.090 0.000 0.787 144 L N -1.051 120.058 121.223 -0.189 0.000 2.109 144 L HA -0.136 4.207 4.340 0.004 0.000 0.207 144 L C 1.870 178.566 176.870 -0.291 0.000 1.086 144 L CA 1.320 56.038 54.840 -0.203 0.000 0.760 144 L CB -0.969 40.966 42.059 -0.207 0.000 0.910 144 L HN -0.034 nan 8.230 nan 0.000 0.437 145 D N 0.711 120.818 120.400 -0.488 0.000 2.117 145 D HA -0.136 4.506 4.640 0.004 0.000 0.198 145 D C 2.280 178.382 176.300 -0.330 0.000 0.982 145 D CA 1.466 54.946 54.000 -0.866 0.000 0.828 145 D CB -0.056 39.908 40.800 -1.394 0.000 0.967 145 D HN 0.274 nan 8.370 nan 0.000 0.464 146 A N 0.465 123.173 122.820 -0.187 0.000 1.972 146 A HA -0.087 4.235 4.320 0.004 0.000 0.219 146 A C 2.154 179.742 177.584 0.007 0.000 1.169 146 A CA 0.865 52.882 52.037 -0.033 0.000 0.635 146 A CB -0.561 18.414 19.000 -0.041 0.000 0.810 146 A HN 0.243 nan 8.150 nan 0.000 0.446 147 L N -1.824 119.383 121.223 -0.026 0.000 2.592 147 L HA 0.284 4.627 4.340 0.004 0.000 0.227 147 L C 1.369 178.260 176.870 0.034 0.000 1.127 147 L CA 0.337 55.177 54.840 -0.000 0.000 0.884 147 L CB -0.218 41.827 42.059 -0.024 0.000 1.065 147 L HN 0.502 nan 8.230 nan 0.000 0.457 148 A N 0.313 123.177 122.820 0.073 0.000 2.846 148 A HA -0.157 4.165 4.320 0.004 0.000 0.287 148 A C 0.930 178.575 177.584 0.102 0.000 1.469 148 A CA 0.825 52.962 52.037 0.166 0.000 0.757 148 A CB -2.162 16.937 19.000 0.164 0.000 1.033 148 A HN 0.383 nan 8.150 nan 0.000 0.516 149 V N -3.094 116.834 119.914 0.024 0.000 3.214 149 V HA 0.526 4.649 4.120 0.004 0.000 0.330 149 V C 0.594 176.678 176.094 -0.017 0.000 1.403 149 V CA 0.497 62.798 62.300 0.003 0.000 1.143 149 V CB 0.389 32.194 31.823 -0.029 0.000 1.098 149 V HN 0.723 nan 8.190 nan 0.000 0.463 150 S N 1.963 117.655 115.700 -0.012 0.000 2.462 150 S HA 0.834 5.306 4.470 0.004 0.000 0.294 150 S C 0.572 175.258 174.600 0.143 0.000 1.144 150 S CA 0.101 58.264 58.200 -0.062 0.000 1.088 150 S CB 1.560 64.502 63.200 -0.431 0.000 1.009 150 S HN 0.870 nan 8.310 nan 0.000 0.484 151 A N 4.309 127.182 122.820 0.089 0.000 2.366 151 A HA 0.416 4.739 4.320 0.004 0.000 0.250 151 A C -1.548 176.166 177.584 0.216 0.000 1.099 151 A CA -1.083 51.028 52.037 0.124 0.000 0.794 151 A CB -0.622 18.412 19.000 0.056 0.000 1.056 151 A HN 0.531 nan 8.150 nan 0.000 0.499 152 P HA -0.180 nan 4.420 nan 0.000 0.216 152 P C 1.681 179.056 177.300 0.124 0.000 1.153 152 P CA 2.403 65.581 63.100 0.130 0.000 0.858 152 P CB -0.008 31.717 31.700 0.041 0.000 0.789 153 S N -1.761 113.974 115.700 0.060 0.000 2.481 153 S HA -0.054 4.418 4.470 0.004 0.000 0.231 153 S C 1.870 176.476 174.600 0.010 0.000 0.996 153 S CA 0.809 59.017 58.200 0.013 0.000 0.942 153 S CB -1.473 61.714 63.200 -0.022 0.000 0.768 153 S HN -0.054 nan 8.310 nan 0.000 0.520 154 V N -0.095 119.831 119.914 0.020 0.000 2.591 154 V HA -0.014 4.108 4.120 0.004 0.000 0.249 154 V C 2.118 178.169 176.094 -0.072 0.000 1.053 154 V CA 1.227 63.489 62.300 -0.063 0.000 1.068 154 V CB -0.944 30.808 31.823 -0.119 0.000 0.689 154 V HN 0.564 nan 8.190 nan 0.000 0.462 155 W N 0.419 121.687 121.300 -0.053 0.000 2.381 155 W HA -0.147 4.516 4.660 0.005 0.000 0.301 155 W C 2.686 179.175 176.519 -0.050 0.000 1.205 155 W CA 1.451 58.769 57.345 -0.045 0.000 1.285 155 W CB -0.267 29.168 29.460 -0.041 0.000 1.133 155 W HN 0.203 nan 8.180 nan 0.000 0.521 156 Q N -0.443 119.460 119.800 0.173 0.000 2.224 156 Q HA -0.182 4.160 4.340 0.004 0.000 0.203 156 Q C 1.507 177.515 176.000 0.013 0.000 0.970 156 Q CA 1.027 56.864 55.803 0.056 0.000 0.865 156 Q CB -0.283 28.437 28.738 -0.030 0.000 0.922 156 Q HN 0.428 nan 8.270 nan 0.000 0.445 157 Q N 0.114 119.907 119.800 -0.012 0.000 2.228 157 Q HA 0.097 4.440 4.340 0.004 0.000 0.211 157 Q C -0.487 175.485 176.000 -0.048 0.000 0.890 157 Q CA 0.032 55.813 55.803 -0.038 0.000 0.953 157 Q CB 0.754 29.450 28.738 -0.072 0.000 1.053 157 Q HN 0.064 nan 8.270 nan 0.000 0.471 158 T N 1.255 115.790 114.554 -0.032 0.000 2.799 158 T HA 0.152 4.504 4.350 0.004 0.000 0.286 158 T C 0.173 174.869 174.700 -0.007 0.000 0.973 158 T CA -0.315 61.754 62.100 -0.052 0.000 1.035 158 T CB 1.353 70.170 68.868 -0.086 0.000 0.932 158 T HN 0.022 nan 8.240 nan 0.000 0.469 159 T N 3.111 117.656 114.554 -0.014 0.000 2.871 159 T HA 0.363 4.716 4.350 0.004 0.000 0.296 159 T C 1.475 176.192 174.700 0.028 0.000 0.998 159 T CA 1.072 63.179 62.100 0.012 0.000 1.162 159 T CB 0.111 68.981 68.868 0.002 0.000 0.947 159 T HN 1.000 nan 8.240 nan 0.000 0.536 160 G N 2.829 111.660 108.800 0.052 0.000 2.176 160 G HA2 -0.272 3.690 3.960 0.004 0.000 0.232 160 G HA3 -0.272 3.690 3.960 0.004 0.000 0.232 160 G C 0.417 175.365 174.900 0.081 0.000 0.986 160 G CA 0.048 45.186 45.100 0.063 0.000 0.643 160 G HN 1.151 nan 8.290 nan 0.000 0.522 161 S N 0.004 115.756 115.700 0.086 0.000 2.596 161 S HA 0.660 5.133 4.470 0.004 0.000 0.260 161 S C 1.800 176.464 174.600 0.107 0.000 1.336 161 S CA 0.571 58.834 58.200 0.105 0.000 0.993 161 S CB 1.620 64.879 63.200 0.099 0.000 0.923 161 S HN 1.688 nan 8.310 nan 0.000 0.567 162 A N 0.811 123.691 122.820 0.100 0.000 1.968 162 A HA 0.054 4.377 4.320 0.004 0.000 0.217 162 A C 2.025 179.695 177.584 0.144 0.000 1.169 162 A CA 1.163 53.264 52.037 0.107 0.000 0.638 162 A CB -0.895 18.148 19.000 0.073 0.000 0.812 162 A HN 0.905 nan 8.150 nan 0.000 0.446 163 L N 0.177 121.458 121.223 0.097 0.000 2.027 163 L HA -0.145 4.197 4.340 0.004 0.000 0.206 163 L C 2.854 179.873 176.870 0.248 0.000 1.074 163 L CA 2.472 57.364 54.840 0.086 0.000 0.745 163 L CB -0.486 41.490 42.059 -0.139 0.000 0.898 163 L HN 0.559 nan 8.230 nan 0.000 0.433 164 T N -5.101 109.560 114.554 0.179 0.000 2.915 164 T HA -0.133 4.219 4.350 0.004 0.000 0.269 164 T C 1.684 176.515 174.700 0.220 0.000 1.071 164 T CA 1.540 63.763 62.100 0.206 0.000 1.132 164 T CB -0.792 68.157 68.868 0.136 0.000 0.878 164 T HN 0.327 nan 8.240 nan 0.000 0.479 165 T N 1.858 116.533 114.554 0.202 0.000 2.857 165 T HA 0.234 4.586 4.350 0.004 0.000 0.266 165 T C 2.460 177.308 174.700 0.245 0.000 1.048 165 T CA 1.012 63.226 62.100 0.191 0.000 1.139 165 T CB -0.658 68.306 68.868 0.160 0.000 0.874 165 T HN 0.589 nan 8.240 nan 0.000 0.455 166 A N 1.018 124.037 122.820 0.330 0.000 1.930 166 A HA 0.051 4.373 4.320 0.004 0.000 0.217 166 A C 2.199 179.992 177.584 0.350 0.000 1.175 166 A CA 1.025 53.314 52.037 0.421 0.000 0.627 166 A CB -0.680 18.649 19.000 0.549 0.000 0.815 166 A HN 0.400 nan 8.150 nan 0.000 0.443 167 L N -0.186 121.286 121.223 0.415 0.000 2.027 167 L HA -0.082 4.261 4.340 0.004 0.000 0.206 167 L C 2.515 179.427 176.870 0.069 0.000 1.074 167 L CA 2.308 57.299 54.840 0.251 0.000 0.745 167 L CB -0.499 41.803 42.059 0.406 0.000 0.898 167 L HN 0.489 nan 8.230 nan 0.000 0.433 168 R N -0.590 119.987 120.500 0.128 0.000 2.080 168 R HA -0.183 4.159 4.340 0.004 0.000 0.236 168 R C 1.910 178.244 176.300 0.057 0.000 1.137 168 R CA 1.923 58.079 56.100 0.093 0.000 0.943 168 R CB -0.333 30.042 30.300 0.124 0.000 0.846 168 R HN 0.415 nan 8.270 nan 0.000 0.431 169 N N 0.289 119.045 118.700 0.092 0.000 2.453 169 N HA -0.093 4.650 4.740 0.004 0.000 0.183 169 N C 1.074 176.589 175.510 0.009 0.000 1.041 169 N CA 1.239 54.360 53.050 0.118 0.000 0.900 169 N CB -0.010 38.624 38.487 0.245 0.000 0.961 169 N HN 0.369 nan 8.380 nan 0.000 0.443 170 A N -0.387 122.268 122.820 -0.276 0.000 2.251 170 A HA 0.444 4.766 4.320 0.004 0.000 0.209 170 A C 1.421 178.754 177.584 -0.418 0.000 1.187 170 A CA 0.669 52.276 52.037 -0.716 0.000 0.823 170 A CB -0.145 18.095 19.000 -1.266 0.000 0.846 170 A HN 0.262 nan 8.150 nan 0.000 0.486 171 G N -1.884 106.784 108.800 -0.222 0.000 2.131 171 G HA2 -0.120 3.843 3.960 0.004 0.000 0.223 171 G HA3 -0.120 3.843 3.960 0.004 0.000 0.223 171 G C 1.000 175.804 174.900 -0.161 0.000 0.990 171 G CA 0.299 45.312 45.100 -0.146 0.000 0.671 171 G HN 1.255 nan 8.290 nan 0.000 0.521 172 G N -0.302 108.382 108.800 -0.194 0.000 2.848 172 G HA2 0.311 4.273 3.960 0.004 0.000 0.208 172 G HA3 0.311 4.273 3.960 0.004 0.000 0.208 172 G C 1.277 176.097 174.900 -0.133 0.000 1.152 172 G CA 0.652 45.640 45.100 -0.187 0.000 0.789 172 G HN 0.601 nan 8.290 nan 0.000 0.531 173 L N 0.926 122.117 121.223 -0.053 0.000 2.653 173 L HA 0.202 4.545 4.340 0.004 0.000 0.231 173 L C 0.259 177.135 176.870 0.010 0.000 1.153 173 L CA 0.115 54.926 54.840 -0.047 0.000 0.933 173 L CB 0.236 42.337 42.059 0.069 0.000 1.175 173 L HN 0.002 nan 8.230 nan 0.000 0.473 174 T N -0.202 114.357 114.554 0.008 0.000 2.863 174 T HA 0.265 4.617 4.350 0.004 0.000 0.285 174 T C -0.320 174.333 174.700 -0.079 0.000 1.009 174 T CA -0.586 61.551 62.100 0.062 0.000 0.989 174 T CB 1.840 70.758 68.868 0.085 0.000 1.004 174 T HN 0.182 nan 8.240 nan 0.000 0.455 175 Q N 2.555 122.304 119.800 -0.086 0.000 2.361 175 Q HA 0.288 4.630 4.340 0.004 0.000 0.276 175 Q C 0.029 175.975 176.000 -0.091 0.000 1.022 175 Q CA 0.081 55.813 55.803 -0.118 0.000 0.898 175 Q CB 0.459 29.135 28.738 -0.104 0.000 1.246 175 Q HN 0.698 nan 8.270 nan 0.000 0.410 176 I N 1.770 122.281 120.570 -0.098 0.000 3.616 176 I HA 0.094 4.267 4.170 0.004 0.000 0.296 176 I C 0.396 176.474 176.117 -0.065 0.000 1.226 176 I CA 0.080 61.328 61.300 -0.086 0.000 1.394 176 I CB 1.061 39.000 38.000 -0.101 0.000 1.171 176 I HN 0.669 nan 8.210 nan 0.000 0.442 177 V N -2.805 117.073 119.914 -0.061 0.000 3.102 177 V HA 0.586 4.709 4.120 0.004 0.000 0.312 177 V C -2.885 173.180 176.094 -0.048 0.000 1.135 177 V CA -2.660 59.612 62.300 -0.046 0.000 1.022 177 V CB 1.121 32.921 31.823 -0.038 0.000 1.056 177 V HN -0.163 nan 8.190 nan 0.000 0.436 178 P HA 0.230 nan 4.420 nan 0.000 0.258 178 P C -0.440 176.826 177.300 -0.055 0.000 1.187 178 P CA 0.875 63.950 63.100 -0.041 0.000 0.767 178 P CB 0.020 31.703 31.700 -0.029 0.000 0.770 179 T N 2.770 117.283 114.554 -0.067 0.000 2.861 179 T HA 0.481 4.834 4.350 0.004 0.000 0.287 179 T C -0.352 174.296 174.700 -0.087 0.000 1.003 179 T CA -0.464 61.589 62.100 -0.080 0.000 0.977 179 T CB 1.182 69.998 68.868 -0.087 0.000 0.996 179 T HN 0.081 nan 8.240 nan 0.000 0.448 180 T N 4.029 118.517 114.554 -0.110 0.000 2.815 180 T HA 0.419 4.771 4.350 0.004 0.000 0.289 180 T C -0.366 174.247 174.700 -0.145 0.000 1.000 180 T CA -0.884 61.141 62.100 -0.126 0.000 0.958 180 T CB 0.458 69.226 68.868 -0.167 0.000 0.944 180 T HN 0.377 nan 8.240 nan 0.000 0.442 181 N N 3.540 122.205 118.700 -0.057 0.000 2.501 181 N HA 0.263 5.005 4.740 0.004 0.000 0.245 181 N C -1.150 174.436 175.510 0.126 0.000 0.974 181 N CA -0.602 52.465 53.050 0.030 0.000 0.941 181 N CB 1.553 40.115 38.487 0.125 0.000 1.122 181 N HN 0.425 nan 8.380 nan 0.000 0.507 182 L N 4.977 126.218 121.223 0.030 0.000 2.265 182 L HA 0.417 4.759 4.340 0.004 0.000 0.289 182 L C -1.133 175.950 176.870 0.355 0.000 1.033 182 L CA -0.384 54.532 54.840 0.127 0.000 0.814 182 L CB -0.355 41.730 42.059 0.044 0.000 1.203 182 L HN 0.499 nan 8.230 nan 0.000 0.423 183 Y N 2.287 122.690 120.300 0.171 0.000 2.705 183 Y HA 0.759 5.312 4.550 0.005 0.000 0.332 183 Y C -0.842 175.189 175.900 0.218 0.000 1.157 183 Y CA -1.479 56.737 58.100 0.193 0.000 1.091 183 Y CB 1.276 39.826 38.460 0.150 0.000 1.301 183 Y HN 0.449 nan 8.280 nan 0.000 0.488 184 S N -0.347 115.539 115.700 0.310 0.000 2.538 184 S HA 0.671 5.143 4.470 0.004 0.000 0.288 184 S C 0.313 175.042 174.600 0.214 0.000 1.108 184 S CA -0.171 58.140 58.200 0.184 0.000 0.971 184 S CB 1.443 64.744 63.200 0.168 0.000 1.041 184 S HN 1.334 nan 8.310 nan 0.000 0.483 185 A N 2.558 125.462 122.820 0.140 0.000 2.119 185 A HA 0.080 4.402 4.320 0.004 0.000 0.217 185 A C 1.674 179.321 177.584 0.105 0.000 1.153 185 A CA 1.630 53.751 52.037 0.140 0.000 0.692 185 A CB -0.891 18.168 19.000 0.099 0.000 0.799 185 A HN 1.166 nan 8.150 nan 0.000 0.458 186 T N -2.297 112.307 114.554 0.084 0.000 3.273 186 T HA 0.148 4.500 4.350 0.004 0.000 0.254 186 T C -0.047 174.696 174.700 0.073 0.000 1.002 186 T CA -0.228 61.904 62.100 0.053 0.000 0.913 186 T CB -0.328 68.544 68.868 0.008 0.000 1.056 186 T HN 0.219 nan 8.240 nan 0.000 0.576 187 D N 2.901 123.371 120.400 0.117 0.000 2.339 187 D HA -0.003 4.639 4.640 0.004 0.000 0.256 187 D C 1.281 177.628 176.300 0.078 0.000 1.214 187 D CA -0.082 54.007 54.000 0.148 0.000 0.877 187 D CB 1.036 41.964 40.800 0.214 0.000 1.111 187 D HN 0.556 nan 8.370 nan 0.000 0.478 188 E N 4.765 125.000 120.200 0.058 0.000 2.481 188 E HA -0.099 4.254 4.350 0.004 0.000 0.195 188 E C 1.046 177.614 176.600 -0.053 0.000 1.047 188 E CA 0.305 56.708 56.400 0.006 0.000 0.867 188 E CB 0.212 29.917 29.700 0.008 0.000 0.858 188 E HN 0.443 nan 8.360 nan 0.000 0.513 189 I N 0.904 121.406 120.570 -0.114 0.000 2.810 189 I HA 0.085 4.257 4.170 0.004 0.000 0.262 189 I C 0.927 176.900 176.117 -0.240 0.000 1.131 189 I CA 0.287 61.419 61.300 -0.281 0.000 1.453 189 I CB -0.013 37.563 38.000 -0.706 0.000 1.161 189 I HN -0.153 nan 8.210 nan 0.000 0.444 190 V N 3.499 123.317 119.914 -0.161 0.000 2.398 190 V HA 0.475 4.598 4.120 0.004 0.000 0.286 190 V C -0.336 175.750 176.094 -0.013 0.000 1.026 190 V CA -0.443 61.809 62.300 -0.081 0.000 0.868 190 V CB 1.691 33.498 31.823 -0.026 0.000 0.982 190 V HN 0.284 nan 8.190 nan 0.000 0.443 191 Q N 4.330 124.116 119.800 -0.024 0.000 2.377 191 Q HA 0.468 4.811 4.340 0.004 0.000 0.279 191 Q C -2.922 173.074 176.000 -0.007 0.000 1.049 191 Q CA -1.896 53.907 55.803 0.001 0.000 0.825 191 Q CB 2.996 31.733 28.738 -0.002 0.000 1.401 191 Q HN 0.389 nan 8.270 nan 0.000 0.404 192 P HA 0.257 nan 4.420 nan 0.000 0.275 192 P C -0.165 177.165 177.300 0.049 0.000 1.227 192 P CA -0.070 63.047 63.100 0.028 0.000 0.781 192 P CB 0.837 32.551 31.700 0.024 0.000 0.906 193 Q N 1.287 121.148 119.800 0.101 0.000 1.985 193 Q HA 0.092 4.434 4.340 0.004 0.000 0.199 193 Q C 0.949 177.095 176.000 0.243 0.000 0.776 193 Q CA 0.130 56.057 55.803 0.206 0.000 0.988 193 Q CB 0.584 29.472 28.738 0.249 0.000 1.224 193 Q HN 0.409 nan 8.270 nan 0.000 0.432 194 V N -2.218 117.785 119.914 0.148 0.000 3.354 194 V HA 0.079 4.201 4.120 0.004 0.000 0.258 194 V C 1.894 178.051 176.094 0.104 0.000 1.159 194 V CA 1.387 63.756 62.300 0.116 0.000 1.125 194 V CB 0.137 32.005 31.823 0.075 0.000 0.774 194 V HN 0.216 nan 8.190 nan 0.000 0.464 195 S N 0.333 116.096 115.700 0.104 0.000 2.496 195 S HA -0.049 4.424 4.470 0.004 0.000 0.224 195 S C 1.313 175.970 174.600 0.094 0.000 0.996 195 S CA 0.708 58.954 58.200 0.077 0.000 0.927 195 S CB -1.104 62.121 63.200 0.041 0.000 0.774 195 S HN 0.882 nan 8.310 nan 0.000 0.524 196 N N 1.000 119.798 118.700 0.164 0.000 2.740 196 N HA -0.219 4.523 4.740 0.004 0.000 0.248 196 N C -0.226 175.376 175.510 0.154 0.000 1.062 196 N CA 0.539 53.705 53.050 0.192 0.000 0.704 196 N CB -1.248 37.308 38.487 0.115 0.000 0.968 196 N HN 0.820 nan 8.380 nan 0.000 0.547 197 S N -2.267 113.468 115.700 0.058 0.000 2.752 197 S HA 0.549 5.021 4.470 0.004 0.000 0.284 197 S C -2.598 171.621 174.600 -0.636 0.000 1.189 197 S CA -0.871 57.208 58.200 -0.202 0.000 0.835 197 S CB 1.863 64.996 63.200 -0.112 0.000 1.192 197 S HN -0.161 nan 8.310 nan 0.000 0.506 198 P HA 0.059 nan 4.420 nan 0.000 0.226 198 P C 1.152 178.230 177.300 -0.370 0.000 1.146 198 P CA 0.870 63.377 63.100 -0.990 0.000 0.773 198 P CB -0.136 31.287 31.700 -0.461 0.000 0.772 199 L N -1.613 119.486 121.223 -0.207 0.000 2.291 199 L HA -0.047 4.296 4.340 0.004 0.000 0.214 199 L C 0.538 177.381 176.870 -0.045 0.000 1.120 199 L CA 0.588 55.381 54.840 -0.077 0.000 0.799 199 L CB -0.759 41.279 42.059 -0.034 0.000 0.925 199 L HN -0.008 nan 8.230 nan 0.000 0.446 200 D N -0.587 119.788 120.400 -0.041 0.000 2.423 200 D HA -0.069 4.573 4.640 0.004 0.000 0.238 200 D C 1.102 177.366 176.300 -0.060 0.000 1.142 200 D CA 0.240 54.230 54.000 -0.015 0.000 0.884 200 D CB 1.482 42.305 40.800 0.039 0.000 1.199 200 D HN -0.179 nan 8.370 nan 0.000 0.438 201 S N 0.382 116.030 115.700 -0.087 0.000 2.453 201 S HA -0.101 4.371 4.470 0.004 0.000 0.231 201 S C 1.436 175.975 174.600 -0.103 0.000 1.005 201 S CA 0.775 58.934 58.200 -0.069 0.000 0.949 201 S CB 0.134 63.294 63.200 -0.067 0.000 0.774 201 S HN 0.362 nan 8.310 nan 0.000 0.510 202 S N 0.017 115.519 115.700 -0.331 0.000 2.575 202 S HA 0.249 4.722 4.470 0.004 0.000 0.215 202 S C -0.127 174.408 174.600 -0.110 0.000 0.966 202 S CA -0.466 57.524 58.200 -0.350 0.000 0.911 202 S CB -0.111 62.639 63.200 -0.750 0.000 0.780 202 S HN 0.628 nan 8.310 nan 0.000 0.514 203 Y N 2.188 122.362 120.300 -0.209 0.000 2.335 203 Y HA 0.495 5.048 4.550 0.004 0.000 0.331 203 Y C -0.465 175.300 175.900 -0.226 0.000 1.094 203 Y CA -0.492 57.513 58.100 -0.159 0.000 1.253 203 Y CB 0.342 38.693 38.460 -0.181 0.000 1.203 203 Y HN 0.051 nan 8.280 nan 0.000 0.508 204 L N 7.083 127.993 121.223 -0.521 0.000 2.381 204 L HA 0.353 4.695 4.340 0.004 0.000 0.274 204 L C -1.055 175.519 176.870 -0.494 0.000 0.988 204 L CA -0.978 53.585 54.840 -0.461 0.000 0.824 204 L CB 1.267 43.078 42.059 -0.414 0.000 1.263 204 L HN 0.521 nan 8.230 nan 0.000 0.410 205 F N 3.712 123.632 119.950 -0.050 0.000 2.578 205 F HA 0.077 4.607 4.527 0.004 0.000 0.376 205 F C 1.407 177.161 175.800 -0.077 0.000 1.085 205 F CA 0.422 58.431 58.000 0.015 0.000 1.260 205 F CB 0.047 39.092 39.000 0.075 0.000 1.095 205 F HN 0.616 nan 8.300 nan 0.000 0.573 206 N N -0.367 118.407 118.700 0.123 0.000 2.965 206 N HA -0.148 4.594 4.740 0.004 0.000 0.232 206 N C 0.192 175.678 175.510 -0.040 0.000 0.913 206 N CA 0.994 54.067 53.050 0.038 0.000 0.981 206 N CB -1.256 37.255 38.487 0.039 0.000 1.077 206 N HN 0.822 nan 8.380 nan 0.000 0.589 207 G N 0.195 108.921 108.800 -0.123 0.000 2.488 207 G HA2 0.484 4.446 3.960 0.004 0.000 0.318 207 G HA3 0.484 4.446 3.960 0.004 0.000 0.318 207 G C 0.018 174.838 174.900 -0.132 0.000 1.188 207 G CA -0.339 44.676 45.100 -0.140 0.000 0.944 207 G HN 0.076 nan 8.290 nan 0.000 0.495 208 K N 1.290 121.639 120.400 -0.086 0.000 2.150 208 K HA 0.120 4.442 4.320 0.004 0.000 0.261 208 K C -0.186 176.393 176.600 -0.035 0.000 1.127 208 K CA -0.395 55.868 56.287 -0.040 0.000 0.989 208 K CB -0.702 31.790 32.500 -0.014 0.000 1.475 208 K HN 0.354 nan 8.250 nan 0.000 0.391 209 N N 3.321 121.990 118.700 -0.051 0.000 2.406 209 N HA 0.092 4.834 4.740 0.004 0.000 0.251 209 N C -1.004 174.587 175.510 0.135 0.000 1.069 209 N CA -0.238 52.846 53.050 0.057 0.000 0.947 209 N CB 1.449 39.894 38.487 -0.070 0.000 1.111 209 N HN 0.096 nan 8.380 nan 0.000 0.497 210 V N 2.753 122.735 119.914 0.113 0.000 2.275 210 V HA 0.156 4.278 4.120 0.004 0.000 0.272 210 V C 0.456 176.445 176.094 -0.174 0.000 1.028 210 V CA -0.703 61.612 62.300 0.026 0.000 0.810 210 V CB 1.032 32.854 31.823 -0.002 0.000 1.043 210 V HN 0.552 nan 8.190 nan 0.000 0.453 211 Q N 3.048 122.656 119.800 -0.321 0.000 2.295 211 Q HA 0.423 4.766 4.340 0.004 0.000 0.259 211 Q C 1.315 177.255 176.000 -0.101 0.000 0.976 211 Q CA 0.237 55.704 55.803 -0.559 0.000 0.923 211 Q CB 1.685 30.159 28.738 -0.441 0.000 1.185 211 Q HN 0.833 nan 8.270 nan 0.000 0.410 212 A N 4.007 126.855 122.820 0.047 0.000 1.892 212 A HA -0.300 4.022 4.320 0.004 0.000 0.218 212 A C 1.698 179.304 177.584 0.037 0.000 1.188 212 A CA 1.935 54.099 52.037 0.212 0.000 0.631 212 A CB -0.295 18.973 19.000 0.447 0.000 0.822 212 A HN 0.864 nan 8.150 nan 0.000 0.447 213 Q N -0.445 119.406 119.800 0.084 0.000 2.226 213 Q HA 0.068 4.410 4.340 0.004 0.000 0.204 213 Q C 2.149 178.155 176.000 0.010 0.000 0.975 213 Q CA 1.493 57.334 55.803 0.064 0.000 0.866 213 Q CB -0.622 28.160 28.738 0.074 0.000 0.915 213 Q HN 0.682 nan 8.270 nan 0.000 0.440 214 A N -0.484 122.341 122.820 0.009 0.000 2.121 214 A HA -0.054 4.268 4.320 0.004 0.000 0.218 214 A C 1.930 179.525 177.584 0.019 0.000 1.154 214 A CA 1.210 53.260 52.037 0.022 0.000 0.679 214 A CB -0.011 19.011 19.000 0.037 0.000 0.795 214 A HN 0.236 nan 8.150 nan 0.000 0.458 215 V N -2.589 117.321 119.914 -0.007 0.000 3.048 215 V HA -0.074 4.048 4.120 0.004 0.000 0.241 215 V C 1.796 177.790 176.094 -0.166 0.000 1.129 215 V CA 1.274 63.564 62.300 -0.017 0.000 1.128 215 V CB 0.127 32.024 31.823 0.124 0.000 0.849 215 V HN 0.581 nan 8.190 nan 0.000 0.475 216 c N 0.682 119.089 118.600 -0.322 0.000 2.906 216 c HA 0.663 5.235 4.570 0.004 0.000 0.274 216 c C 1.262 175.244 174.090 -0.179 0.000 1.257 216 c CA -0.131 55.934 56.329 -0.440 0.000 1.695 216 c CB -1.106 40.734 42.510 -1.116 0.000 1.958 216 c HN 0.794 nan 8.230 nan 0.000 0.619 217 G N 2.099 110.856 108.800 -0.071 0.000 2.662 217 G HA2 -0.094 3.868 3.960 0.004 0.000 0.686 217 G HA3 -0.094 3.868 3.960 0.004 0.000 0.686 217 G C -1.863 173.066 174.900 0.048 0.000 1.271 217 G CA -0.154 44.943 45.100 -0.005 0.000 0.816 217 G HN -0.021 nan 8.290 nan 0.000 0.608 218 P HA -0.005 nan 4.420 nan 0.000 0.228 218 P C 1.730 179.063 177.300 0.055 0.000 1.151 218 P CA 0.913 64.042 63.100 0.048 0.000 0.770 218 P CB 0.091 31.810 31.700 0.032 0.000 0.786 219 L N -2.442 118.821 121.223 0.066 0.000 2.558 219 L HA 0.166 4.509 4.340 0.004 0.000 0.225 219 L C 1.111 178.042 176.870 0.103 0.000 1.128 219 L CA -0.192 54.687 54.840 0.064 0.000 0.868 219 L CB -0.513 41.577 42.059 0.052 0.000 1.006 219 L HN -0.101 nan 8.230 nan 0.000 0.454 220 F N 1.604 121.526 119.950 -0.048 0.000 2.467 220 F HA 0.297 4.824 4.527 0.001 0.000 0.362 220 F C -0.110 175.668 175.800 -0.036 0.000 1.090 220 F CA -0.478 57.484 58.000 -0.064 0.000 1.202 220 F CB 0.787 39.713 39.000 -0.124 0.000 1.113 220 F HN -0.391 nan 8.300 nan 0.000 0.541 221 V N 8.505 128.073 119.914 -0.576 0.000 2.447 221 V HA 0.409 4.532 4.120 0.004 0.000 0.292 221 V C -0.358 175.431 176.094 -0.507 0.000 1.021 221 V CA -0.659 61.394 62.300 -0.412 0.000 0.850 221 V CB 1.247 32.955 31.823 -0.192 0.000 1.005 221 V HN 0.623 nan 8.190 nan 0.000 0.426 222 I N 1.666 122.007 120.570 -0.381 0.000 2.582 222 I HA 0.718 4.891 4.170 0.004 0.000 0.292 222 I C -0.125 175.963 176.117 -0.049 0.000 1.066 222 I CA -0.635 60.532 61.300 -0.221 0.000 1.053 222 I CB 2.181 40.081 38.000 -0.168 0.000 1.241 222 I HN 0.608 nan 8.210 nan 0.000 0.421 223 D N 3.822 124.222 120.400 0.000 0.000 2.430 223 D HA 0.011 4.653 4.640 0.004 0.000 0.285 223 D C 0.798 177.205 176.300 0.179 0.000 1.210 223 D CA 0.109 54.158 54.000 0.081 0.000 1.080 223 D CB 0.289 41.131 40.800 0.071 0.000 1.134 223 D HN 0.819 nan 8.370 nan 0.000 0.562 224 H N -0.647 118.502 119.070 0.133 0.000 2.321 224 H HA 0.033 4.591 4.556 0.003 0.000 0.300 224 H C 1.952 177.502 175.328 0.369 0.000 1.087 224 H CA 2.806 58.997 56.048 0.239 0.000 1.319 224 H CB -0.440 29.440 29.762 0.197 0.000 1.379 224 H HN 0.463 nan 8.280 nan 0.000 0.501 225 A N -0.373 122.607 122.820 0.265 0.000 1.929 225 A HA 0.040 4.362 4.320 0.004 0.000 0.216 225 A C 2.656 180.162 177.584 -0.131 0.000 1.176 225 A CA 1.118 53.163 52.037 0.014 0.000 0.628 225 A CB -1.119 17.884 19.000 0.005 0.000 0.816 225 A HN 0.569 nan 8.150 nan 0.000 0.444 226 G N -0.450 108.335 108.800 -0.026 0.000 2.432 226 G HA2 -0.141 3.821 3.960 0.004 0.000 0.219 226 G HA3 -0.141 3.821 3.960 0.004 0.000 0.219 226 G C 1.648 176.549 174.900 0.002 0.000 1.135 226 G CA 1.231 46.309 45.100 -0.036 0.000 0.767 226 G HN 0.481 nan 8.290 nan 0.000 0.550 227 S N -0.143 115.595 115.700 0.063 0.000 2.469 227 S HA -0.052 4.421 4.470 0.004 0.000 0.238 227 S C 1.948 176.573 174.600 0.041 0.000 0.998 227 S CA 0.986 59.282 58.200 0.161 0.000 0.957 227 S CB -0.016 63.339 63.200 0.258 0.000 0.764 227 S HN 0.312 nan 8.310 nan 0.000 0.514 228 L N 1.295 122.390 121.223 -0.214 0.000 2.286 228 L HA 0.126 4.469 4.340 0.004 0.000 0.203 228 L C 2.291 178.937 176.870 -0.373 0.000 1.068 228 L CA 1.526 56.063 54.840 -0.504 0.000 0.811 228 L CB -0.652 40.924 42.059 -0.805 0.000 0.989 228 L HN 0.343 nan 8.230 nan 0.000 0.467 229 T N -2.864 111.507 114.554 -0.305 0.000 3.057 229 T HA 0.122 4.475 4.350 0.004 0.000 0.254 229 T C 1.073 175.670 174.700 -0.170 0.000 1.094 229 T CA 0.344 62.282 62.100 -0.270 0.000 1.088 229 T CB -0.761 67.944 68.868 -0.272 0.000 0.934 229 T HN 0.434 nan 8.240 nan 0.000 0.497 230 S N 1.258 116.921 115.700 -0.062 0.000 2.566 230 S HA 0.060 4.532 4.470 0.004 0.000 0.280 230 S C 1.292 175.951 174.600 0.098 0.000 1.343 230 S CA -0.220 58.011 58.200 0.052 0.000 1.036 230 S CB 1.085 64.394 63.200 0.181 0.000 0.866 230 S HN 0.323 nan 8.310 nan 0.000 0.526 231 Q N 1.275 121.158 119.800 0.138 0.000 2.124 231 Q HA -0.108 4.234 4.340 0.004 0.000 0.202 231 Q C 1.511 177.666 176.000 0.258 0.000 0.977 231 Q CA 1.964 57.874 55.803 0.179 0.000 0.850 231 Q CB -0.659 28.172 28.738 0.155 0.000 0.901 231 Q HN 0.856 nan 8.270 nan 0.000 0.429 232 F N 0.196 120.231 119.950 0.142 0.000 2.134 232 F HA -0.138 4.393 4.527 0.008 0.000 0.299 232 F C 2.027 177.898 175.800 0.118 0.000 1.097 232 F CA 1.834 59.895 58.000 0.103 0.000 1.264 232 F CB -0.665 38.410 39.000 0.125 0.000 1.001 232 F HN 0.054 nan 8.300 nan 0.000 0.479 233 S N -0.660 115.081 115.700 0.069 0.000 2.383 233 S HA -0.217 4.256 4.470 0.004 0.000 0.227 233 S C 1.786 176.552 174.600 0.276 0.000 1.026 233 S CA 1.174 59.432 58.200 0.097 0.000 0.981 233 S CB -0.871 62.397 63.200 0.114 0.000 0.818 233 S HN 0.635 nan 8.310 nan 0.000 0.472 234 Y N 2.726 123.086 120.300 0.101 0.000 2.181 234 Y HA -0.130 4.422 4.550 0.004 0.000 0.288 234 Y C 2.131 178.137 175.900 0.177 0.000 1.146 234 Y CA 0.856 59.030 58.100 0.123 0.000 1.164 234 Y CB -0.788 37.581 38.460 -0.152 0.000 0.982 234 Y HN 0.035 nan 8.280 nan 0.000 0.515 235 V N -0.777 119.039 119.914 -0.164 0.000 2.343 235 V HA -0.286 3.836 4.120 0.004 0.000 0.247 235 V C 2.435 178.413 176.094 -0.193 0.000 1.051 235 V CA 1.764 63.919 62.300 -0.242 0.000 1.036 235 V CB -0.931 30.858 31.823 -0.056 0.000 0.654 235 V HN 0.334 nan 8.190 nan 0.000 0.451 236 V N 0.880 120.605 119.914 -0.315 0.000 2.427 236 V HA -0.124 3.999 4.120 0.004 0.000 0.248 236 V C 2.561 178.576 176.094 -0.131 0.000 1.051 236 V CA 2.036 64.092 62.300 -0.407 0.000 1.048 236 V CB -1.169 30.204 31.823 -0.749 0.000 0.666 236 V HN 0.610 nan 8.190 nan 0.000 0.456 237 G N -0.427 108.423 108.800 0.084 0.000 2.403 237 G HA2 -0.239 3.723 3.960 0.004 0.000 0.216 237 G HA3 -0.239 3.723 3.960 0.004 0.000 0.216 237 G C 1.702 176.666 174.900 0.107 0.000 1.154 237 G CA 0.717 45.911 45.100 0.157 0.000 0.784 237 G HN 0.431 nan 8.290 nan 0.000 0.538 238 R N 0.390 120.941 120.500 0.086 0.000 2.081 238 R HA -0.056 4.287 4.340 0.004 0.000 0.235 238 R C 2.656 178.972 176.300 0.025 0.000 1.131 238 R CA 1.728 57.842 56.100 0.023 0.000 0.960 238 R CB -0.445 29.701 30.300 -0.256 0.000 0.856 238 R HN 0.342 nan 8.270 nan 0.000 0.436 239 S N -0.124 115.579 115.700 0.005 0.000 2.356 239 S HA -0.146 4.326 4.470 0.004 0.000 0.223 239 S C 2.000 176.619 174.600 0.032 0.000 1.032 239 S CA 1.342 59.568 58.200 0.043 0.000 1.005 239 S CB -0.279 62.991 63.200 0.116 0.000 0.867 239 S HN 0.542 nan 8.310 nan 0.000 0.449 240 A N 1.305 124.123 122.820 -0.003 0.000 1.902 240 A HA 0.045 4.368 4.320 0.004 0.000 0.217 240 A C 2.229 179.805 177.584 -0.013 0.000 1.181 240 A CA 1.494 53.511 52.037 -0.033 0.000 0.623 240 A CB -0.769 18.163 19.000 -0.113 0.000 0.818 240 A HN 0.594 nan 8.150 nan 0.000 0.443 241 L N -1.351 119.879 121.223 0.012 0.000 2.156 241 L HA -0.099 4.243 4.340 0.004 0.000 0.208 241 L C 2.710 179.659 176.870 0.133 0.000 1.095 241 L CA 0.771 55.655 54.840 0.074 0.000 0.770 241 L CB -0.390 41.748 42.059 0.131 0.000 0.914 241 L HN 0.259 nan 8.230 nan 0.000 0.439 242 R N -0.347 120.214 120.500 0.101 0.000 2.140 242 R HA 0.094 4.437 4.340 0.004 0.000 0.213 242 R C 1.192 177.523 176.300 0.052 0.000 1.059 242 R CA 0.123 56.272 56.100 0.082 0.000 1.000 242 R CB -0.436 29.903 30.300 0.065 0.000 0.910 242 R HN 0.145 nan 8.270 nan 0.000 0.455 243 S N 1.250 116.975 115.700 0.041 0.000 2.573 243 S HA -0.076 4.397 4.470 0.004 0.000 0.297 243 S C 1.517 176.132 174.600 0.024 0.000 1.280 243 S CA 0.578 58.794 58.200 0.027 0.000 1.061 243 S CB 0.723 63.936 63.200 0.021 0.000 0.812 243 S HN 0.510 nan 8.310 nan 0.000 0.500 244 T N 0.995 115.559 114.554 0.018 0.000 3.055 244 T HA -0.055 4.298 4.350 0.004 0.000 0.265 244 T C 1.662 176.369 174.700 0.012 0.000 1.111 244 T CA 1.211 63.320 62.100 0.015 0.000 1.118 244 T CB -0.660 68.215 68.868 0.011 0.000 0.909 244 T HN 0.770 nan 8.240 nan 0.000 0.501 245 T N -2.697 111.862 114.554 0.009 0.000 3.057 245 T HA 0.455 4.808 4.350 0.004 0.000 0.254 245 T C 1.993 176.694 174.700 0.001 0.000 1.094 245 T CA 0.791 62.894 62.100 0.004 0.000 1.088 245 T CB -0.363 68.506 68.868 0.003 0.000 0.934 245 T HN 0.912 nan 8.240 nan 0.000 0.497 246 G N 0.590 109.392 108.800 0.003 0.000 2.194 246 G HA2 -0.191 3.771 3.960 0.004 0.000 0.236 246 G HA3 -0.191 3.771 3.960 0.004 0.000 0.236 246 G C -0.147 174.741 174.900 -0.019 0.000 0.987 246 G CA 0.087 45.184 45.100 -0.005 0.000 0.635 246 G HN 0.700 nan 8.290 nan 0.000 0.520 247 Q N -0.201 119.591 119.800 -0.013 0.000 2.416 247 Q HA 0.734 5.076 4.340 0.004 0.000 0.279 247 Q C 0.178 176.180 176.000 0.003 0.000 1.101 247 Q CA -0.422 55.370 55.803 -0.019 0.000 0.830 247 Q CB 2.061 30.790 28.738 -0.015 0.000 1.402 247 Q HN 0.754 nan 8.270 nan 0.000 0.445 248 A N 1.440 124.266 122.820 0.009 0.000 2.462 248 A HA 0.258 4.580 4.320 0.004 0.000 0.243 248 A C -0.375 177.280 177.584 0.120 0.000 1.076 248 A CA 0.076 52.156 52.037 0.071 0.000 0.773 248 A CB 0.216 19.256 19.000 0.066 0.000 1.010 248 A HN 0.578 nan 8.150 nan 0.000 0.493 249 R N 2.189 122.762 120.500 0.121 0.000 2.407 249 R HA 0.332 4.675 4.340 0.004 0.000 0.303 249 R C 0.771 177.001 176.300 -0.118 0.000 0.981 249 R CA -0.364 55.752 56.100 0.025 0.000 0.905 249 R CB 1.441 31.736 30.300 -0.008 0.000 1.099 249 R HN 0.791 nan 8.270 nan 0.000 0.459 250 S N 1.886 117.452 115.700 -0.224 0.000 2.399 250 S HA -0.195 4.278 4.470 0.004 0.000 0.231 250 S C 1.842 176.107 174.600 -0.559 0.000 1.022 250 S CA 1.513 59.381 58.200 -0.552 0.000 0.983 250 S CB -0.021 63.033 63.200 -0.243 0.000 0.803 250 S HN 0.784 nan 8.310 nan 0.000 0.480 251 A N 1.331 123.983 122.820 -0.280 0.000 2.172 251 A HA -0.081 4.241 4.320 0.004 0.000 0.216 251 A C 1.358 178.844 177.584 -0.163 0.000 1.154 251 A CA 1.124 53.051 52.037 -0.183 0.000 0.701 251 A CB -0.229 18.712 19.000 -0.097 0.000 0.789 251 A HN 0.309 nan 8.150 nan 0.000 0.465 252 D N -2.002 118.280 120.400 -0.196 0.000 2.367 252 D HA 0.195 4.838 4.640 0.004 0.000 0.207 252 D C -0.144 176.186 176.300 0.050 0.000 1.034 252 D CA 0.591 54.568 54.000 -0.038 0.000 0.861 252 D CB 0.159 40.996 40.800 0.063 0.000 0.943 252 D HN 0.690 nan 8.370 nan 0.000 0.515 253 Y N -1.890 118.421 120.300 0.019 0.000 2.571 253 Y HA 0.707 5.258 4.550 0.003 0.000 0.341 253 Y C 0.009 175.952 175.900 0.072 0.000 1.076 253 Y CA -1.455 56.677 58.100 0.053 0.000 1.029 253 Y CB 1.207 39.706 38.460 0.065 0.000 1.308 253 Y HN -0.164 nan 8.280 nan 0.000 0.461 254 G N 0.813 109.753 108.800 0.233 0.000 2.911 254 G HA2 0.402 4.364 3.960 0.004 0.000 0.299 254 G HA3 0.402 4.364 3.960 0.004 0.000 0.299 254 G C -0.031 174.928 174.900 0.098 0.000 1.283 254 G CA -0.555 44.620 45.100 0.125 0.000 0.805 254 G HN 1.192 nan 8.290 nan 0.000 0.548 255 I N -1.392 119.181 120.570 0.005 0.000 2.454 255 I HA -0.033 4.139 4.170 0.004 0.000 0.254 255 I C 2.224 178.310 176.117 -0.052 0.000 1.156 255 I CA 2.367 63.624 61.300 -0.070 0.000 1.433 255 I CB -0.871 37.088 38.000 -0.068 0.000 1.082 255 I HN 0.304 nan 8.210 nan 0.000 0.432 256 T N 0.641 115.197 114.554 0.003 0.000 2.759 256 T HA -0.161 4.191 4.350 0.004 0.000 0.269 256 T C 1.439 176.163 174.700 0.040 0.000 1.042 256 T CA 1.777 63.888 62.100 0.019 0.000 1.140 256 T CB -0.536 68.353 68.868 0.035 0.000 0.864 256 T HN 0.493 nan 8.240 nan 0.000 0.455 257 D N 0.721 121.172 120.400 0.084 0.000 2.348 257 D HA 0.009 4.651 4.640 0.004 0.000 0.216 257 D C 0.447 176.821 176.300 0.124 0.000 0.970 257 D CA 0.318 54.416 54.000 0.163 0.000 0.889 257 D CB -0.368 40.607 40.800 0.292 0.000 0.912 257 D HN 0.381 nan 8.370 nan 0.000 0.524 258 c N 2.706 121.228 118.600 -0.130 0.000 3.461 258 c HA 0.092 4.665 4.570 0.004 0.000 0.525 258 c C 0.801 174.846 174.090 -0.074 0.000 1.028 258 c CA -0.963 55.076 56.329 -0.482 0.000 1.068 258 c CB -2.395 39.649 42.510 -0.778 0.000 1.402 258 c HN 0.111 nan 8.230 nan 0.000 0.612 259 N N 2.551 121.346 118.700 0.159 0.000 2.476 259 N HA 0.280 5.022 4.740 0.004 0.000 0.257 259 N C -1.209 174.509 175.510 0.348 0.000 0.970 259 N CA -2.211 50.977 53.050 0.230 0.000 0.938 259 N CB 1.843 40.420 38.487 0.150 0.000 1.144 259 N HN 0.157 nan 8.380 nan 0.000 0.500 260 P HA -0.011 nan 4.420 nan 0.000 0.229 260 P C 0.340 177.673 177.300 0.055 0.000 1.160 260 P CA 0.471 63.648 63.100 0.130 0.000 0.777 260 P CB 0.690 32.325 31.700 -0.108 0.000 0.814 261 L N 0.532 121.791 121.223 0.059 0.000 2.472 261 L HA 0.251 4.593 4.340 0.004 0.000 0.260 261 L C -1.954 174.915 176.870 -0.002 0.000 1.209 261 L CA -2.243 52.603 54.840 0.011 0.000 0.817 261 L CB -0.749 41.315 42.059 0.008 0.000 1.106 261 L HN -0.230 nan 8.230 nan 0.000 0.479 262 P HA -0.028 nan 4.420 nan 0.000 0.268 262 P C -0.756 176.485 177.300 -0.098 0.000 1.208 262 P CA -0.189 62.854 63.100 -0.095 0.000 0.777 262 P CB 0.421 32.048 31.700 -0.122 0.000 0.875 263 A N 2.703 125.427 122.820 -0.160 0.000 2.598 263 A HA -0.138 4.185 4.320 0.004 0.000 0.239 263 A C 1.328 178.803 177.584 -0.182 0.000 1.032 263 A CA 0.503 52.425 52.037 -0.193 0.000 0.760 263 A CB -0.911 17.828 19.000 -0.436 0.000 0.946 263 A HN 0.647 nan 8.150 nan 0.000 0.512 264 N N 1.422 120.058 118.700 -0.106 0.000 2.149 264 N HA -0.161 4.582 4.740 0.004 0.000 0.188 264 N C 0.279 175.713 175.510 -0.126 0.000 1.019 264 N CA 1.343 54.344 53.050 -0.081 0.000 0.857 264 N CB -0.066 38.411 38.487 -0.017 0.000 0.997 264 N HN 0.725 nan 8.380 nan 0.000 0.426 265 D N 0.722 120.997 120.400 -0.208 0.000 2.378 265 D HA 0.017 4.659 4.640 0.004 0.000 0.227 265 D C 0.332 176.500 176.300 -0.219 0.000 1.012 265 D CA 0.450 54.321 54.000 -0.216 0.000 0.905 265 D CB 0.006 40.625 40.800 -0.301 0.000 0.895 265 D HN 0.294 nan 8.370 nan 0.000 0.532 266 L N 1.140 122.223 121.223 -0.232 0.000 2.371 266 L HA 0.139 4.481 4.340 0.004 0.000 0.272 266 L C 1.232 178.020 176.870 -0.135 0.000 1.124 266 L CA -0.515 54.205 54.840 -0.201 0.000 0.816 266 L CB 0.823 42.750 42.059 -0.220 0.000 1.129 266 L HN -0.054 nan 8.230 nan 0.000 0.448 267 T N -0.803 113.682 114.554 -0.114 0.000 2.856 267 T HA 0.128 4.480 4.350 0.004 0.000 0.306 267 T C -1.852 172.800 174.700 -0.080 0.000 1.062 267 T CA -1.430 60.620 62.100 -0.083 0.000 1.083 267 T CB 0.926 69.752 68.868 -0.069 0.000 0.984 267 T HN 0.377 nan 8.240 nan 0.000 0.542 268 P HA -0.117 nan 4.420 nan 0.000 0.217 268 P C 1.449 178.712 177.300 -0.061 0.000 1.148 268 P CA 1.070 64.135 63.100 -0.059 0.000 0.828 268 P CB 0.091 31.763 31.700 -0.045 0.000 0.783 269 E N -0.104 120.061 120.200 -0.059 0.000 2.047 269 E HA -0.236 4.117 4.350 0.004 0.000 0.191 269 E C 1.957 178.514 176.600 -0.071 0.000 0.987 269 E CA 1.098 57.464 56.400 -0.057 0.000 0.799 269 E CB -0.247 29.423 29.700 -0.050 0.000 0.752 269 E HN 0.273 nan 8.360 nan 0.000 0.449 270 Q N 0.108 119.858 119.800 -0.085 0.000 2.167 270 Q HA -0.121 4.222 4.340 0.004 0.000 0.202 270 Q C 2.111 178.039 176.000 -0.119 0.000 0.970 270 Q CA 1.155 56.894 55.803 -0.106 0.000 0.855 270 Q CB 0.086 28.750 28.738 -0.124 0.000 0.911 270 Q HN 0.170 nan 8.270 nan 0.000 0.438 271 K N -0.057 120.277 120.400 -0.110 0.000 2.057 271 K HA -0.105 4.218 4.320 0.004 0.000 0.206 271 K C 2.057 178.600 176.600 -0.094 0.000 1.050 271 K CA 1.271 57.492 56.287 -0.109 0.000 0.935 271 K CB -0.029 32.415 32.500 -0.092 0.000 0.715 271 K HN 0.032 nan 8.250 nan 0.000 0.439 272 V N 1.410 121.277 119.914 -0.079 0.000 2.343 272 V HA -0.244 3.879 4.120 0.004 0.000 0.247 272 V C 2.348 178.397 176.094 -0.075 0.000 1.051 272 V CA 2.031 64.290 62.300 -0.068 0.000 1.036 272 V CB -0.654 31.136 31.823 -0.056 0.000 0.654 272 V HN 0.347 nan 8.190 nan 0.000 0.451 273 A N 0.056 122.826 122.820 -0.084 0.000 1.898 273 A HA -0.047 4.276 4.320 0.004 0.000 0.216 273 A C 2.411 179.928 177.584 -0.113 0.000 1.181 273 A CA 1.844 53.827 52.037 -0.090 0.000 0.620 273 A CB -0.739 18.206 19.000 -0.092 0.000 0.819 273 A HN 0.557 nan 8.150 nan 0.000 0.442 274 A N -0.228 122.511 122.820 -0.135 0.000 1.972 274 A HA 0.196 4.519 4.320 0.004 0.000 0.219 274 A C 2.372 179.866 177.584 -0.149 0.000 1.169 274 A CA 1.833 53.767 52.037 -0.171 0.000 0.635 274 A CB -0.767 18.117 19.000 -0.193 0.000 0.810 274 A HN 1.018 nan 8.150 nan 0.000 0.446 275 A N -0.803 121.950 122.820 -0.111 0.000 2.066 275 A HA 0.385 4.708 4.320 0.004 0.000 0.218 275 A C 1.830 179.371 177.584 -0.071 0.000 1.157 275 A CA 1.400 53.385 52.037 -0.086 0.000 0.670 275 A CB -0.405 18.553 19.000 -0.069 0.000 0.804 275 A HN 1.099 nan 8.150 nan 0.000 0.453 276 A N -1.056 121.721 122.820 -0.072 0.000 2.713 276 A HA 0.514 4.836 4.320 0.004 0.000 0.296 276 A C 1.260 178.812 177.584 -0.054 0.000 1.255 276 A CA -0.241 51.764 52.037 -0.053 0.000 0.955 276 A CB -0.408 18.563 19.000 -0.048 0.000 1.149 276 A HN 0.334 nan 8.150 nan 0.000 0.538 277 L N -0.804 120.372 121.223 -0.078 0.000 2.012 277 L HA -0.132 4.210 4.340 0.004 0.000 0.210 277 L C 1.976 178.859 176.870 0.022 0.000 1.073 277 L CA 1.736 56.523 54.840 -0.089 0.000 0.748 277 L CB -0.351 41.572 42.059 -0.227 0.000 0.891 277 L HN 0.414 nan 8.230 nan 0.000 0.431 278 L N -0.747 120.520 121.223 0.073 0.000 2.362 278 L HA -0.076 4.267 4.340 0.004 0.000 0.219 278 L C 2.479 179.378 176.870 0.048 0.000 1.134 278 L CA 1.539 56.455 54.840 0.126 0.000 0.807 278 L CB -1.326 40.812 42.059 0.131 0.000 0.927 278 L HN 0.329 nan 8.230 nan 0.000 0.447 279 A N 0.369 123.195 122.820 0.010 0.000 1.851 279 A HA -0.145 4.177 4.320 0.004 0.000 0.216 279 A C 0.156 177.720 177.584 -0.033 0.000 1.195 279 A CA 1.832 53.859 52.037 -0.017 0.000 0.622 279 A CB -1.906 17.078 19.000 -0.027 0.000 0.831 279 A HN 0.334 nan 8.150 nan 0.000 0.444 280 P HA -0.088 nan 4.420 nan 0.000 0.216 280 P C 1.710 178.956 177.300 -0.089 0.000 1.150 280 P CA 1.816 64.874 63.100 -0.069 0.000 0.837 280 P CB -0.117 31.551 31.700 -0.052 0.000 0.786 281 A N 0.077 122.878 122.820 -0.032 0.000 1.902 281 A HA -0.140 4.183 4.320 0.004 0.000 0.217 281 A C 2.315 179.857 177.584 -0.070 0.000 1.181 281 A CA 2.135 54.150 52.037 -0.036 0.000 0.623 281 A CB -1.592 17.426 19.000 0.031 0.000 0.818 281 A HN 0.200 nan 8.150 nan 0.000 0.443 282 A N -0.234 122.555 122.820 -0.052 0.000 1.930 282 A HA 0.196 4.518 4.320 0.004 0.000 0.217 282 A C 2.498 180.032 177.584 -0.084 0.000 1.175 282 A CA 1.980 53.980 52.037 -0.061 0.000 0.627 282 A CB -0.976 17.998 19.000 -0.043 0.000 0.815 282 A HN 1.028 nan 8.150 nan 0.000 0.443 283 A N 0.025 122.784 122.820 -0.101 0.000 1.877 283 A HA 0.131 4.453 4.320 0.004 0.000 0.216 283 A C 2.524 180.004 177.584 -0.173 0.000 1.186 283 A CA 2.199 54.161 52.037 -0.124 0.000 0.620 283 A CB -1.101 17.820 19.000 -0.131 0.000 0.822 283 A HN 1.087 nan 8.150 nan 0.000 0.443 284 A N -0.238 122.434 122.820 -0.247 0.000 1.933 284 A HA -0.088 4.234 4.320 0.004 0.000 0.218 284 A C 2.109 179.590 177.584 -0.172 0.000 1.175 284 A CA 1.571 53.403 52.037 -0.341 0.000 0.628 284 A CB -0.595 18.117 19.000 -0.480 0.000 0.814 284 A HN 0.516 nan 8.150 nan 0.000 0.444 285 I N -0.645 119.854 120.570 -0.119 0.000 2.439 285 I HA -0.161 4.011 4.170 0.004 0.000 0.251 285 I C 2.172 178.252 176.117 -0.063 0.000 1.139 285 I CA 0.781 62.035 61.300 -0.076 0.000 1.438 285 I CB -0.139 37.816 38.000 -0.075 0.000 1.085 285 I HN 0.141 nan 8.210 nan 0.000 0.427 286 V N 0.801 120.672 119.914 -0.071 0.000 2.548 286 V HA -0.150 3.972 4.120 0.004 0.000 0.249 286 V C 2.356 178.421 176.094 -0.047 0.000 1.055 286 V CA 1.847 64.114 62.300 -0.055 0.000 1.065 286 V CB -0.472 31.318 31.823 -0.056 0.000 0.681 286 V HN 0.482 nan 8.190 nan 0.000 0.462 287 A N -0.350 122.432 122.820 -0.063 0.000 2.220 287 A HA 0.458 4.781 4.320 0.004 0.000 0.211 287 A C 1.446 179.016 177.584 -0.023 0.000 1.176 287 A CA 0.677 52.685 52.037 -0.047 0.000 0.834 287 A CB -0.349 18.609 19.000 -0.070 0.000 0.868 287 A HN 0.494 nan 8.150 nan 0.000 0.488 288 G N 0.687 109.473 108.800 -0.023 0.000 2.616 288 G HA2 0.450 4.413 3.960 0.004 0.000 0.268 288 G HA3 0.450 4.413 3.960 0.004 0.000 0.268 288 G C -2.382 172.536 174.900 0.031 0.000 1.213 288 G CA -1.165 43.947 45.100 0.020 0.000 0.926 288 G HN 0.186 nan 8.290 nan 0.000 0.523 289 P HA 0.194 nan 4.420 nan 0.000 0.267 289 P C -0.919 176.415 177.300 0.056 0.000 1.200 289 P CA 0.322 63.451 63.100 0.048 0.000 0.772 289 P CB 0.842 32.572 31.700 0.051 0.000 0.855 290 K N 1.685 122.123 120.400 0.063 0.000 2.464 290 K HA 0.384 4.706 4.320 0.004 0.000 0.253 290 K C -0.130 176.537 176.600 0.112 0.000 0.933 290 K CA -0.717 55.627 56.287 0.095 0.000 0.801 290 K CB 2.634 35.175 32.500 0.069 0.000 1.271 290 K HN 0.531 nan 8.250 nan 0.000 0.430 291 Q N 0.237 120.155 119.800 0.197 0.000 2.687 291 Q HA 0.355 4.697 4.340 0.004 0.000 0.305 291 Q C -0.586 175.571 176.000 0.261 0.000 1.006 291 Q CA -0.927 54.956 55.803 0.133 0.000 0.763 291 Q CB 0.898 29.630 28.738 -0.010 0.000 1.506 291 Q HN 0.548 nan 8.270 nan 0.000 0.459 292 N N -0.637 118.085 118.700 0.037 0.000 2.214 292 N HA 0.205 4.947 4.740 0.004 0.000 0.214 292 N C -0.364 174.854 175.510 -0.487 0.000 1.132 292 N CA 0.028 53.120 53.050 0.069 0.000 0.856 292 N CB 0.255 38.772 38.487 0.050 0.000 1.020 292 N HN 0.736 nan 8.380 nan 0.000 0.509 293 c N -2.570 115.350 118.600 -1.135 0.000 3.311 293 c HA 0.596 5.168 4.570 0.004 0.000 0.325 293 c C -0.510 172.648 174.090 -1.553 0.000 1.352 293 c CA -1.455 54.031 56.329 -1.404 0.000 1.308 293 c CB 1.155 43.305 42.510 -0.600 0.000 1.619 293 c HN 0.371 nan 8.230 nan 0.000 0.469 294 E N 1.735 121.356 120.200 -0.964 0.000 2.313 294 E HA 0.471 4.823 4.350 0.004 0.000 0.276 294 E C -2.361 174.081 176.600 -0.263 0.000 1.031 294 E CA -1.387 54.770 56.400 -0.404 0.000 0.857 294 E CB 0.914 30.585 29.700 -0.049 0.000 1.040 294 E HN 0.489 nan 8.360 nan 0.000 0.408 295 P HA -0.053 nan 4.420 nan 0.000 0.265 295 P C -1.081 176.157 177.300 -0.104 0.000 1.187 295 P CA 0.127 63.152 63.100 -0.126 0.000 0.766 295 P CB 0.433 32.082 31.700 -0.085 0.000 0.820 296 D N 1.922 122.266 120.400 -0.092 0.000 2.443 296 D HA 0.058 4.700 4.640 0.004 0.000 0.239 296 D C 0.551 176.804 176.300 -0.079 0.000 1.136 296 D CA 0.261 54.214 54.000 -0.077 0.000 0.879 296 D CB 0.334 41.093 40.800 -0.067 0.000 1.195 296 D HN 0.226 nan 8.370 nan 0.000 0.443 297 L N 1.881 123.059 121.223 -0.074 0.000 2.439 297 L HA 0.155 4.497 4.340 0.004 0.000 0.269 297 L C 1.078 177.858 176.870 -0.150 0.000 1.179 297 L CA -0.278 54.504 54.840 -0.097 0.000 0.828 297 L CB 0.360 42.390 42.059 -0.048 0.000 1.106 297 L HN 0.198 nan 8.230 nan 0.000 0.467 298 M N 2.913 122.354 119.600 -0.264 0.000 2.241 298 M HA 0.144 4.626 4.480 0.004 0.000 0.335 298 M C -1.333 174.730 176.300 -0.396 0.000 1.122 298 M CA -1.486 53.623 55.300 -0.318 0.000 1.164 298 M CB 0.732 33.105 32.600 -0.377 0.000 1.459 298 M HN 0.304 nan 8.290 nan 0.000 0.461 299 P HA -0.249 nan 4.420 nan 0.000 0.220 299 P C 0.935 178.176 177.300 -0.098 0.000 1.155 299 P CA 1.900 64.935 63.100 -0.109 0.000 0.880 299 P CB -0.332 31.356 31.700 -0.020 0.000 0.790 300 Y N -2.105 118.172 120.300 -0.039 0.000 2.497 300 Y HA 0.206 4.758 4.550 0.004 0.000 0.292 300 Y C 1.985 177.860 175.900 -0.042 0.000 1.137 300 Y CA 0.624 58.694 58.100 -0.050 0.000 1.285 300 Y CB -1.451 36.939 38.460 -0.116 0.000 0.991 300 Y HN -0.120 nan 8.280 nan 0.000 0.556 301 A N 0.626 123.208 122.820 -0.396 0.000 2.197 301 A HA 0.192 4.514 4.320 0.004 0.000 0.210 301 A C 2.126 179.761 177.584 0.086 0.000 1.180 301 A CA -0.084 51.852 52.037 -0.168 0.000 0.846 301 A CB -0.257 18.531 19.000 -0.354 0.000 0.884 301 A HN 0.375 nan 8.150 nan 0.000 0.487 302 R N 0.302 120.780 120.500 -0.036 0.000 2.091 302 R HA -0.124 4.218 4.340 0.004 0.000 0.238 302 R C -0.913 175.366 176.300 -0.035 0.000 1.136 302 R CA 1.866 57.954 56.100 -0.019 0.000 0.959 302 R CB -1.443 28.824 30.300 -0.055 0.000 0.856 302 R HN 0.356 nan 8.270 nan 0.000 0.437 303 P HA -0.139 nan 4.420 nan 0.000 0.221 303 P C 0.351 177.433 177.300 -0.363 0.000 1.145 303 P CA 1.245 64.147 63.100 -0.331 0.000 0.795 303 P CB 0.037 31.395 31.700 -0.570 0.000 0.775 304 F N -1.680 118.322 119.950 0.088 0.000 2.765 304 F HA 0.355 4.885 4.527 0.004 0.000 0.302 304 F C 1.460 177.326 175.800 0.110 0.000 1.111 304 F CA 0.063 58.132 58.000 0.114 0.000 1.359 304 F CB -0.215 38.895 39.000 0.182 0.000 1.097 304 F HN -0.141 nan 8.300 nan 0.000 0.577 305 A N -0.185 122.757 122.820 0.203 0.000 2.573 305 A HA 0.454 4.776 4.320 0.004 0.000 0.269 305 A C -0.137 177.498 177.584 0.084 0.000 0.901 305 A CA -0.225 51.906 52.037 0.156 0.000 1.066 305 A CB -0.654 18.449 19.000 0.171 0.000 1.221 305 A HN -0.060 nan 8.150 nan 0.000 0.483 306 V N 0.497 120.443 119.914 0.053 0.000 2.617 306 V HA 0.367 4.489 4.120 0.004 0.000 0.304 306 V C 1.704 177.816 176.094 0.031 0.000 1.040 306 V CA 2.032 64.346 62.300 0.023 0.000 1.149 306 V CB 0.455 32.279 31.823 0.001 0.000 0.914 306 V HN 1.470 nan 8.190 nan 0.000 0.487 307 G N 3.733 112.546 108.800 0.021 0.000 2.284 307 G HA2 -0.190 3.773 3.960 0.004 0.000 0.230 307 G HA3 -0.190 3.773 3.960 0.004 0.000 0.230 307 G C 0.340 175.257 174.900 0.028 0.000 1.021 307 G CA -0.114 45.000 45.100 0.023 0.000 0.619 307 G HN 0.551 nan 8.290 nan 0.000 0.510 308 K N 0.748 121.171 120.400 0.038 0.000 2.180 308 K HA 0.479 4.801 4.320 0.004 0.000 0.251 308 K C 0.485 177.100 176.600 0.024 0.000 1.014 308 K CA -0.389 55.924 56.287 0.042 0.000 0.913 308 K CB 0.958 33.494 32.500 0.060 0.000 1.008 308 K HN 0.540 nan 8.250 nan 0.000 0.490 309 R N 0.618 121.131 120.500 0.022 0.000 2.494 309 R HA 0.296 4.638 4.340 0.004 0.000 0.305 309 R C -0.422 175.864 176.300 -0.024 0.000 0.959 309 R CA -0.234 55.864 56.100 -0.002 0.000 0.864 309 R CB 1.059 31.358 30.300 -0.002 0.000 1.159 309 R HN 0.879 nan 8.270 nan 0.000 0.446 310 T N -0.781 113.740 114.554 -0.054 0.000 2.762 310 T HA 0.216 4.569 4.350 0.004 0.000 0.272 310 T C 1.338 175.958 174.700 -0.135 0.000 0.982 310 T CA -0.741 61.300 62.100 -0.099 0.000 1.013 310 T CB 0.739 69.559 68.868 -0.080 0.000 1.309 310 T HN 0.654 nan 8.240 nan 0.000 0.572 311 c N 0.841 119.337 118.600 -0.174 0.000 2.403 311 c HA -0.048 4.524 4.570 0.004 0.000 0.277 311 c C 3.016 177.040 174.090 -0.111 0.000 1.248 311 c CA 1.449 57.676 56.329 -0.171 0.000 1.762 311 c CB -1.582 40.823 42.510 -0.176 0.000 2.014 311 c HN 0.917 nan 8.230 nan 0.000 0.486 312 S N -0.814 114.835 115.700 -0.085 0.000 2.593 312 S HA 0.417 4.889 4.470 0.004 0.000 0.217 312 S C 0.915 175.485 174.600 -0.050 0.000 0.966 312 S CA 0.741 58.904 58.200 -0.061 0.000 0.914 312 S CB 0.076 63.245 63.200 -0.051 0.000 0.776 312 S HN 0.939 nan 8.310 nan 0.000 0.523 313 G N 1.365 110.133 108.800 -0.053 0.000 2.265 313 G HA2 -0.052 3.910 3.960 0.004 0.000 0.246 313 G HA3 -0.052 3.910 3.960 0.004 0.000 0.246 313 G C -1.198 173.684 174.900 -0.030 0.000 1.299 313 G CA -1.014 44.063 45.100 -0.038 0.000 1.117 313 G HN 0.096 nan 8.290 nan 0.000 0.485 314 I N 1.431 121.989 120.570 -0.020 0.000 2.529 314 I HA 0.338 4.511 4.170 0.004 0.000 0.284 314 I C 1.207 177.316 176.117 -0.013 0.000 1.082 314 I CA -0.375 60.918 61.300 -0.011 0.000 1.406 314 I CB 0.901 38.898 38.000 -0.006 0.000 1.405 314 I HN 0.342 nan 8.210 nan 0.000 0.548 315 V N 6.373 126.284 119.914 -0.006 0.000 2.508 315 V HA 0.289 4.411 4.120 0.004 0.000 0.281 315 V C 0.538 176.626 176.094 -0.010 0.000 1.041 315 V CA -0.137 62.159 62.300 -0.007 0.000 1.016 315 V CB 0.872 32.699 31.823 0.007 0.000 0.984 315 V HN 0.980 nan 8.190 nan 0.000 0.478 316 T N 3.473 118.016 114.554 -0.020 0.000 2.912 316 T HA 0.635 4.988 4.350 0.004 0.000 0.299 316 T C -2.578 172.100 174.700 -0.037 0.000 1.052 316 T CA -1.821 60.264 62.100 -0.025 0.000 0.996 316 T CB 1.833 70.687 68.868 -0.023 0.000 1.070 316 T HN 0.399 nan 8.240 nan 0.000 0.465 317 P HA 0.000 nan 4.420 nan 0.000 0.216 317 P CA 0.000 63.059 63.100 -0.068 0.000 0.800 317 P CB 0.000 31.653 31.700 -0.079 0.000 0.726