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 2wgs_1_E DATA FIRST_RESID 4 DATA SEQUENCE KTPDDVFKLA KDEKVEYVDV RFCDLPGIMQ HFTIPASAFD KSVFDDGLAF DATA SEQUENCE DGSSIRGFQX XXXSDMLLLP DPETARIDPF RAAKTLNINF FVHDPFTLEP DATA SEQUENCE YSRDPRNIAR KAENYLISTG IADTAYFGAE AEFYIFDSVS FDSRANGSFY DATA SEQUENCE EVDAISGWWN TGAATEADGS PNRGYKVRHK GGYFPVAPND QYVDLRDKML DATA SEQUENCE TNLINSGFIL EKGHHEVGSG GQAEINYQFN SLLHAADDMQ LYKYIIKNTA DATA SEQUENCE WQNGKTVTFM PKPLFGDNGS GMHCHQSLWK DGAPLMYDET GYAGLSDTAR DATA SEQUENCE HYIGGLLHHA PSLLAFTNPT VNSYKRLVPG YEAPINLVYS QRNRSACVRI DATA SEQUENCE PITGSNPKAK RLEFRSPDSS GNPYLAFSAM LMAGLDGIKN KIEPQAPVDK DATA SEQUENCE DXXXXXXXXA ASIPQTPTQL SDVIDRLEAD HEYLTEGGVF TNDLIETWIS DATA SEQUENCE FKRENEIEPV NIRPHPYEFA LYYDV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.551 176.600 -0.081 0.000 0.988 4 K CA 0.000 56.243 56.287 -0.072 0.000 0.838 4 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 5 T N -1.154 113.332 114.554 -0.113 0.000 2.952 5 T HA 0.425 4.769 4.350 -0.011 0.000 0.286 5 T C -2.113 172.396 174.700 -0.318 0.000 1.024 5 T CA -2.072 59.925 62.100 -0.171 0.000 1.029 5 T CB 1.693 70.480 68.868 -0.135 0.000 1.094 5 T HN 0.083 nan 8.240 nan 0.000 0.515 6 P HA -0.142 nan 4.420 nan 0.000 0.216 6 P C 1.181 178.067 177.300 -0.690 0.000 1.157 6 P CA 1.222 63.672 63.100 -1.083 0.000 0.880 6 P CB -0.014 30.960 31.700 -1.210 0.000 0.791 7 D N -0.816 119.438 120.400 -0.243 0.000 2.149 7 D HA -0.158 4.475 4.640 -0.011 0.000 0.198 7 D C 1.468 177.752 176.300 -0.027 0.000 0.990 7 D CA 1.069 55.077 54.000 0.014 0.000 0.839 7 D CB -0.551 40.267 40.800 0.030 0.000 0.948 7 D HN 0.223 nan 8.370 nan 0.000 0.460 8 D N 0.487 120.827 120.400 -0.100 0.000 2.123 8 D HA -0.119 4.515 4.640 -0.011 0.000 0.196 8 D C 2.327 178.587 176.300 -0.067 0.000 0.992 8 D CA 0.565 54.522 54.000 -0.071 0.000 0.833 8 D CB -0.159 40.590 40.800 -0.084 0.000 0.954 8 D HN 0.122 nan 8.370 nan 0.000 0.455 9 V N 0.848 120.668 119.914 -0.156 0.000 2.307 9 V HA -0.217 3.897 4.120 -0.011 0.000 0.245 9 V C 2.235 178.330 176.094 0.002 0.000 1.045 9 V CA 1.234 63.469 62.300 -0.107 0.000 1.024 9 V CB -0.640 31.120 31.823 -0.105 0.000 0.651 9 V HN 0.021 nan 8.190 nan 0.000 0.449 10 F N 0.759 120.787 119.950 0.130 0.000 2.171 10 F HA -0.121 4.399 4.527 -0.011 0.000 0.300 10 F C 2.378 178.222 175.800 0.074 0.000 1.090 10 F CA 1.667 59.742 58.000 0.125 0.000 1.293 10 F CB -0.731 38.291 39.000 0.038 0.000 1.013 10 F HN 0.081 nan 8.300 nan 0.000 0.486 11 K N 0.427 120.946 120.400 0.199 0.000 2.057 11 K HA -0.189 4.125 4.320 -0.011 0.000 0.207 11 K C 2.168 178.816 176.600 0.080 0.000 1.049 11 K CA 1.139 57.492 56.287 0.111 0.000 0.931 11 K CB -0.462 32.075 32.500 0.062 0.000 0.714 11 K HN 0.209 nan 8.250 nan 0.000 0.440 12 L N 1.157 122.416 121.223 0.061 0.000 2.012 12 L HA -0.130 4.204 4.340 -0.011 0.000 0.210 12 L C 2.235 179.136 176.870 0.052 0.000 1.073 12 L CA 2.130 56.990 54.840 0.035 0.000 0.748 12 L CB -0.732 41.330 42.059 0.005 0.000 0.891 12 L HN 0.239 nan 8.230 nan 0.000 0.431 13 A N -0.780 122.101 122.820 0.102 0.000 1.883 13 A HA -0.279 4.035 4.320 -0.011 0.000 0.217 13 A C 2.479 180.120 177.584 0.095 0.000 1.186 13 A CA 2.154 54.260 52.037 0.115 0.000 0.624 13 A CB -0.613 18.529 19.000 0.237 0.000 0.822 13 A HN 0.492 nan 8.150 nan 0.000 0.444 14 K N -0.813 119.653 120.400 0.110 0.000 2.031 14 K HA -0.152 4.161 4.320 -0.011 0.000 0.205 14 K C 1.495 178.120 176.600 0.042 0.000 1.049 14 K CA 1.451 57.782 56.287 0.074 0.000 0.939 14 K CB -0.175 32.371 32.500 0.076 0.000 0.717 14 K HN 0.359 nan 8.250 nan 0.000 0.438 15 D N 0.867 121.290 120.400 0.039 0.000 2.123 15 D HA -0.145 4.489 4.640 -0.011 0.000 0.196 15 D C 1.492 177.799 176.300 0.012 0.000 0.992 15 D CA 1.092 55.105 54.000 0.021 0.000 0.833 15 D CB 0.026 40.836 40.800 0.016 0.000 0.954 15 D HN 0.214 nan 8.370 nan 0.000 0.455 16 E N 0.244 120.451 120.200 0.012 0.000 2.489 16 E HA 0.010 4.353 4.350 -0.011 0.000 0.193 16 E C 0.105 176.703 176.600 -0.003 0.000 1.057 16 E CA -0.011 56.389 56.400 0.000 0.000 0.866 16 E CB 0.240 29.936 29.700 -0.006 0.000 0.916 16 E HN 0.266 nan 8.360 nan 0.000 0.500 17 K N 0.264 120.666 120.400 0.003 0.000 3.150 17 K HA -0.145 4.169 4.320 -0.011 0.000 0.267 17 K C -0.457 176.128 176.600 -0.025 0.000 1.028 17 K CA 0.026 56.309 56.287 -0.007 0.000 0.753 17 K CB -1.564 30.929 32.500 -0.011 0.000 1.288 17 K HN -0.062 nan 8.250 nan 0.000 0.473 18 V N 1.174 121.078 119.914 -0.017 0.000 2.673 18 V HA -0.079 4.034 4.120 -0.011 0.000 0.303 18 V C 1.757 177.797 176.094 -0.090 0.000 1.046 18 V CA 0.765 63.042 62.300 -0.038 0.000 1.126 18 V CB 1.437 33.251 31.823 -0.015 0.000 0.934 18 V HN 0.437 nan 8.190 nan 0.000 0.487 19 E N 2.927 123.018 120.200 -0.181 0.000 2.201 19 E HA 0.079 4.422 4.350 -0.011 0.000 0.193 19 E C -0.586 175.659 176.600 -0.591 0.000 0.957 19 E CA 0.349 56.493 56.400 -0.428 0.000 0.858 19 E CB 0.435 29.790 29.700 -0.575 0.000 0.816 19 E HN 0.699 nan 8.360 nan 0.000 0.475 20 Y N -0.914 119.391 120.300 0.009 0.000 2.545 20 Y HA 0.449 4.993 4.550 -0.011 0.000 0.348 20 Y C -0.605 175.261 175.900 -0.056 0.000 1.002 20 Y CA -1.185 56.912 58.100 -0.004 0.000 1.039 20 Y CB 1.903 40.366 38.460 0.006 0.000 1.271 20 Y HN -0.338 nan 8.280 nan 0.000 0.467 21 V N 1.839 121.808 119.914 0.092 0.000 2.448 21 V HA 0.280 4.393 4.120 -0.011 0.000 0.295 21 V C -1.018 175.017 176.094 -0.099 0.000 1.025 21 V CA -0.817 61.420 62.300 -0.104 0.000 0.859 21 V CB 1.693 33.327 31.823 -0.316 0.000 0.988 21 V HN 0.684 nan 8.190 nan 0.000 0.431 22 D N 3.374 123.702 120.400 -0.120 0.000 2.317 22 D HA 0.378 5.011 4.640 -0.011 0.000 0.234 22 D C -0.412 175.749 176.300 -0.232 0.000 1.112 22 D CA -0.040 53.874 54.000 -0.143 0.000 0.840 22 D CB 1.581 42.335 40.800 -0.077 0.000 1.078 22 D HN 0.281 nan 8.370 nan 0.000 0.486 23 V N 5.794 125.408 119.914 -0.500 0.000 2.389 23 V HA 0.314 4.428 4.120 -0.011 0.000 0.264 23 V C 0.592 176.374 176.094 -0.520 0.000 1.049 23 V CA -0.289 61.542 62.300 -0.782 0.000 0.932 23 V CB 0.317 31.111 31.823 -1.716 0.000 1.011 23 V HN 0.409 nan 8.190 nan 0.000 0.475 24 R N 5.191 125.599 120.500 -0.153 0.000 2.589 24 R HA 0.789 5.123 4.340 -0.011 0.000 0.293 24 R C -0.946 175.410 176.300 0.093 0.000 0.963 24 R CA -0.443 55.596 56.100 -0.101 0.000 0.905 24 R CB 2.071 32.282 30.300 -0.148 0.000 1.144 24 R HN 0.703 nan 8.270 nan 0.000 0.459 25 F N -1.560 118.318 119.950 -0.120 0.000 2.631 25 F HA 0.525 5.046 4.527 -0.010 0.000 0.308 25 F C -0.867 174.891 175.800 -0.071 0.000 1.097 25 F CA -1.395 56.548 58.000 -0.094 0.000 0.952 25 F CB 0.839 39.797 39.000 -0.070 0.000 1.307 25 F HN 0.405 nan 8.300 nan 0.000 0.450 26 C N 3.422 122.723 119.300 0.002 0.000 2.350 26 C HA 0.542 4.995 4.460 -0.011 0.000 0.348 26 C C -0.166 174.853 174.990 0.047 0.000 1.260 26 C CA -0.315 58.679 59.018 -0.040 0.000 1.966 26 C CB -0.336 27.363 27.740 -0.069 0.000 2.380 26 C HN 0.955 nan 8.230 nan 0.000 0.535 27 D N 3.666 124.080 120.400 0.022 0.000 2.423 27 D HA 0.088 4.721 4.640 -0.011 0.000 0.255 27 D C 0.921 177.272 176.300 0.086 0.000 1.174 27 D CA -0.675 53.374 54.000 0.082 0.000 1.008 27 D CB 0.419 41.253 40.800 0.057 0.000 1.101 27 D HN 0.367 nan 8.370 nan 0.000 0.516 28 L N 0.564 121.835 121.223 0.080 0.000 1.970 28 L HA -0.042 4.292 4.340 -0.011 0.000 0.212 28 L C -0.848 176.128 176.870 0.177 0.000 1.071 28 L CA 1.902 56.808 54.840 0.110 0.000 0.751 28 L CB -1.561 40.516 42.059 0.030 0.000 0.889 28 L HN 0.483 nan 8.230 nan 0.000 0.432 29 P HA -0.023 nan 4.420 nan 0.000 0.220 29 P C 0.712 178.106 177.300 0.156 0.000 1.148 29 P CA 1.940 65.058 63.100 0.030 0.000 0.803 29 P CB 0.008 31.670 31.700 -0.063 0.000 0.782 30 G N -1.670 107.201 108.800 0.119 0.000 2.200 30 G HA2 -0.090 3.863 3.960 -0.011 0.000 0.145 30 G HA3 -0.090 3.863 3.960 -0.011 0.000 0.145 30 G C -0.187 174.745 174.900 0.054 0.000 1.021 30 G CA -0.549 44.618 45.100 0.113 0.000 0.720 30 G HN 0.131 nan 8.290 nan 0.000 0.494 31 I N 2.251 122.837 120.570 0.028 0.000 2.353 31 I HA 0.430 4.594 4.170 -0.011 0.000 0.293 31 I C 0.734 176.813 176.117 -0.062 0.000 0.992 31 I CA -0.653 60.638 61.300 -0.015 0.000 1.268 31 I CB 1.160 39.153 38.000 -0.012 0.000 1.387 31 I HN -0.021 nan 8.210 nan 0.000 0.478 32 M N 5.531 125.072 119.600 -0.097 0.000 2.219 32 M HA 0.183 4.657 4.480 -0.011 0.000 0.353 32 M C 0.180 176.315 176.300 -0.275 0.000 1.304 32 M CA -0.051 55.136 55.300 -0.187 0.000 1.115 32 M CB 0.414 32.901 32.600 -0.189 0.000 1.664 32 M HN 0.435 nan 8.290 nan 0.000 0.459 33 Q N 2.500 122.000 119.800 -0.500 0.000 2.248 33 Q HA 0.611 4.944 4.340 -0.011 0.000 0.263 33 Q C -0.611 175.061 176.000 -0.546 0.000 1.007 33 Q CA -0.455 54.986 55.803 -0.604 0.000 0.877 33 Q CB 2.108 30.157 28.738 -1.148 0.000 1.315 33 Q HN 0.890 nan 8.270 nan 0.000 0.454 34 H N -1.656 117.149 119.070 -0.442 0.000 3.037 34 H HA 0.733 5.283 4.556 -0.011 0.000 0.355 34 H C -1.291 173.963 175.328 -0.123 0.000 1.263 34 H CA -1.012 54.840 56.048 -0.326 0.000 1.129 34 H CB 1.194 30.780 29.762 -0.293 0.000 1.861 34 H HN 0.509 nan 8.280 nan 0.000 0.546 35 F N -0.843 118.890 119.950 -0.362 0.000 2.650 35 F HA 0.821 5.341 4.527 -0.011 0.000 0.320 35 F C -1.469 174.154 175.800 -0.294 0.000 1.091 35 F CA -1.018 56.712 58.000 -0.451 0.000 0.962 35 F CB 1.949 40.638 39.000 -0.517 0.000 1.363 35 F HN 0.635 nan 8.300 nan 0.000 0.482 36 T N 2.709 117.241 114.554 -0.038 0.000 2.863 36 T HA 0.702 5.046 4.350 -0.011 0.000 0.285 36 T C -0.553 174.173 174.700 0.044 0.000 1.009 36 T CA -0.547 61.507 62.100 -0.076 0.000 0.989 36 T CB 1.635 70.428 68.868 -0.126 0.000 1.004 36 T HN 0.798 nan 8.240 nan 0.000 0.455 37 I N 0.115 120.720 120.570 0.058 0.000 2.846 37 I HA 0.761 4.925 4.170 -0.011 0.000 0.307 37 I C -2.841 173.418 176.117 0.237 0.000 1.053 37 I CA -3.357 58.030 61.300 0.146 0.000 1.050 37 I CB 2.309 40.410 38.000 0.168 0.000 1.239 37 I HN 0.287 nan 8.210 nan 0.000 0.439 38 P HA 0.121 nan 4.420 nan 0.000 0.271 38 P C 0.436 177.868 177.300 0.219 0.000 1.218 38 P CA -0.145 63.156 63.100 0.335 0.000 0.780 38 P CB 1.414 33.260 31.700 0.244 0.000 0.901 39 A N 3.397 126.301 122.820 0.140 0.000 1.917 39 A HA -0.214 4.100 4.320 -0.011 0.000 0.219 39 A C 2.155 179.857 177.584 0.196 0.000 1.182 39 A CA 2.467 54.591 52.037 0.146 0.000 0.633 39 A CB -1.855 17.178 19.000 0.056 0.000 0.819 39 A HN 0.664 nan 8.150 nan 0.000 0.448 40 S N -0.558 115.218 115.700 0.127 0.000 2.493 40 S HA 0.131 4.595 4.470 -0.011 0.000 0.243 40 S C 1.373 176.049 174.600 0.126 0.000 0.991 40 S CA 1.132 59.396 58.200 0.107 0.000 0.957 40 S CB -0.397 62.844 63.200 0.068 0.000 0.756 40 S HN 1.066 nan 8.310 nan 0.000 0.521 41 A N -0.146 122.781 122.820 0.178 0.000 2.430 41 A HA 0.521 4.835 4.320 -0.011 0.000 0.243 41 A C 0.092 177.833 177.584 0.260 0.000 1.254 41 A CA -0.549 51.593 52.037 0.176 0.000 0.914 41 A CB -0.192 18.906 19.000 0.164 0.000 0.998 41 A HN 0.492 nan 8.150 nan 0.000 0.515 42 F N 2.637 122.672 119.950 0.143 0.000 2.303 42 F HA 0.494 5.015 4.527 -0.010 0.000 0.368 42 F C -0.404 175.565 175.800 0.282 0.000 1.105 42 F CA -1.506 56.627 58.000 0.221 0.000 1.153 42 F CB 0.275 39.415 39.000 0.234 0.000 1.362 42 F HN 0.366 nan 8.300 nan 0.000 0.511 43 D N 3.040 123.368 120.400 -0.119 0.000 2.781 43 D HA 0.279 4.913 4.640 -0.011 0.000 0.295 43 D C 0.598 176.865 176.300 -0.054 0.000 1.143 43 D CA -0.703 53.165 54.000 -0.220 0.000 1.076 43 D CB 0.703 41.410 40.800 -0.154 0.000 1.444 43 D HN 0.203 nan 8.370 nan 0.000 0.567 44 K N -0.311 120.022 120.400 -0.112 0.000 2.103 44 K HA -0.116 4.197 4.320 -0.011 0.000 0.207 44 K C 1.844 178.532 176.600 0.147 0.000 1.048 44 K CA 1.728 58.086 56.287 0.118 0.000 0.930 44 K CB -0.338 32.156 32.500 -0.010 0.000 0.716 44 K HN 0.516 nan 8.250 nan 0.000 0.444 45 S N 0.548 116.284 115.700 0.059 0.000 2.500 45 S HA -0.069 4.395 4.470 -0.011 0.000 0.239 45 S C 1.980 176.624 174.600 0.073 0.000 0.989 45 S CA 0.804 59.039 58.200 0.059 0.000 0.951 45 S CB -0.381 62.839 63.200 0.032 0.000 0.759 45 S HN 0.005 nan 8.310 nan 0.000 0.523 46 V N 0.425 120.381 119.914 0.070 0.000 2.379 46 V HA -0.011 4.102 4.120 -0.011 0.000 0.245 46 V C 2.101 178.171 176.094 -0.041 0.000 1.044 46 V CA 1.572 63.888 62.300 0.028 0.000 1.036 46 V CB -0.960 30.847 31.823 -0.027 0.000 0.664 46 V HN 0.475 nan 8.190 nan 0.000 0.453 47 F N 0.499 120.455 119.950 0.010 0.000 2.206 47 F HA -0.080 4.441 4.527 -0.011 0.000 0.298 47 F C 2.263 178.066 175.800 0.004 0.000 1.090 47 F CA 1.423 59.421 58.000 -0.002 0.000 1.323 47 F CB -0.295 38.689 39.000 -0.026 0.000 1.028 47 F HN 0.206 nan 8.300 nan 0.000 0.492 48 D N -0.177 120.329 120.400 0.175 0.000 2.144 48 D HA -0.090 4.544 4.640 -0.011 0.000 0.207 48 D C 1.534 177.859 176.300 0.041 0.000 0.970 48 D CA 1.376 55.429 54.000 0.090 0.000 0.853 48 D CB -0.350 40.492 40.800 0.070 0.000 1.007 48 D HN 0.230 nan 8.370 nan 0.000 0.469 49 D N -0.346 120.078 120.400 0.040 0.000 2.338 49 D HA 0.248 4.881 4.640 -0.011 0.000 0.208 49 D C 1.375 177.685 176.300 0.018 0.000 0.997 49 D CA 0.855 54.866 54.000 0.018 0.000 0.880 49 D CB 0.713 41.527 40.800 0.022 0.000 0.980 49 D HN 0.257 nan 8.370 nan 0.000 0.509 50 G N 0.327 109.155 108.800 0.045 0.000 2.757 50 G HA2 -0.162 3.792 3.960 -0.011 0.000 0.638 50 G HA3 -0.162 3.792 3.960 -0.011 0.000 0.638 50 G C -0.981 173.976 174.900 0.096 0.000 1.344 50 G CA -0.714 44.436 45.100 0.082 0.000 0.855 50 G HN 0.171 nan 8.290 nan 0.000 0.537 51 L N 0.440 121.736 121.223 0.121 0.000 2.322 51 L HA 0.713 5.047 4.340 -0.011 0.000 0.281 51 L C 0.951 177.863 176.870 0.069 0.000 1.014 51 L CA -0.585 54.317 54.840 0.103 0.000 0.815 51 L CB 1.830 43.962 42.059 0.121 0.000 1.247 51 L HN 1.167 nan 8.230 nan 0.000 0.421 52 A N 3.235 126.082 122.820 0.046 0.000 2.354 52 A HA 0.679 4.992 4.320 -0.011 0.000 0.269 52 A C -1.089 176.524 177.584 0.049 0.000 1.109 52 A CA 0.009 52.049 52.037 0.004 0.000 0.800 52 A CB 0.477 19.457 19.000 -0.033 0.000 1.045 52 A HN 0.526 nan 8.150 nan 0.000 0.489 53 F N 0.711 120.524 119.950 -0.230 0.000 2.628 53 F HA 0.354 4.874 4.527 -0.011 0.000 0.309 53 F C -0.473 175.156 175.800 -0.284 0.000 1.108 53 F CA -1.012 56.787 58.000 -0.335 0.000 0.971 53 F CB 1.576 40.314 39.000 -0.436 0.000 1.279 53 F HN 0.723 nan 8.300 nan 0.000 0.441 54 D N 2.369 122.212 120.400 -0.928 0.000 2.586 54 D HA 0.236 4.870 4.640 -0.011 0.000 0.234 54 D C 1.153 177.165 176.300 -0.479 0.000 1.132 54 D CA 1.418 55.023 54.000 -0.657 0.000 0.860 54 D CB 1.107 41.478 40.800 -0.714 0.000 1.159 54 D HN 0.755 nan 8.370 nan 0.000 0.490 55 G N 2.138 110.740 108.800 -0.330 0.000 2.985 55 G HA2 -0.093 3.861 3.960 -0.011 0.000 0.209 55 G HA3 -0.093 3.861 3.960 -0.011 0.000 0.209 55 G C 1.204 175.921 174.900 -0.306 0.000 1.165 55 G CA 0.231 45.152 45.100 -0.297 0.000 0.776 55 G HN 0.482 nan 8.290 nan 0.000 0.541 56 S N -0.157 115.377 115.700 -0.276 0.000 2.486 56 S HA 0.044 4.508 4.470 -0.011 0.000 0.220 56 S C 2.423 176.907 174.600 -0.193 0.000 1.011 56 S CA 1.149 59.188 58.200 -0.268 0.000 0.921 56 S CB 0.023 63.108 63.200 -0.191 0.000 0.785 56 S HN 0.246 nan 8.310 nan 0.000 0.517 57 S N 1.509 117.108 115.700 -0.168 0.000 2.377 57 S HA 0.183 4.646 4.470 -0.011 0.000 0.223 57 S C 1.658 176.356 174.600 0.163 0.000 1.030 57 S CA 0.796 58.989 58.200 -0.012 0.000 0.970 57 S CB -0.307 62.828 63.200 -0.108 0.000 0.830 57 S HN 0.494 nan 8.310 nan 0.000 0.473 58 I N 1.221 121.824 120.570 0.054 0.000 2.394 58 I HA -0.100 4.064 4.170 -0.011 0.000 0.251 58 I C 2.503 178.646 176.117 0.044 0.000 1.136 58 I CA 1.040 62.333 61.300 -0.011 0.000 1.425 58 I CB -0.129 37.705 38.000 -0.277 0.000 1.079 58 I HN 0.163 nan 8.210 nan 0.000 0.425 59 R N 0.186 120.612 120.500 -0.124 0.000 2.210 59 R HA 0.099 4.433 4.340 -0.011 0.000 0.203 59 R C 1.668 177.913 176.300 -0.091 0.000 1.010 59 R CA 0.773 56.759 56.100 -0.190 0.000 1.008 59 R CB 0.141 30.069 30.300 -0.619 0.000 0.923 59 R HN 0.466 nan 8.270 nan 0.000 0.469 60 G N 0.909 109.685 108.800 -0.040 0.000 2.225 60 G HA2 -0.303 3.651 3.960 -0.011 0.000 0.254 60 G HA3 -0.303 3.651 3.960 -0.011 0.000 0.254 60 G C 0.120 175.119 174.900 0.165 0.000 0.988 60 G CA 0.584 45.745 45.100 0.102 0.000 0.625 60 G HN 0.385 nan 8.290 nan 0.000 0.527 61 F N -0.676 119.333 119.950 0.098 0.000 2.611 61 F HA 0.939 5.459 4.527 -0.011 0.000 0.324 61 F C -0.032 175.798 175.800 0.051 0.000 1.061 61 F CA -1.691 56.358 58.000 0.082 0.000 0.954 61 F CB 0.891 39.950 39.000 0.098 0.000 1.301 61 F HN 0.068 nan 8.300 nan 0.000 0.482 68 D N 2.322 122.615 120.400 -0.179 0.000 2.304 68 D HA 0.610 5.244 4.640 -0.011 0.000 0.250 68 D C -0.405 175.725 176.300 -0.284 0.000 1.107 68 D CA 0.404 54.264 54.000 -0.233 0.000 0.885 68 D CB 0.681 41.357 40.800 -0.207 0.000 1.192 68 D HN 0.233 nan 8.370 nan 0.000 0.436 69 M N 2.161 121.608 119.600 -0.255 0.000 2.598 69 M HA 0.431 4.905 4.480 -0.011 0.000 0.317 69 M C -0.982 175.225 176.300 -0.155 0.000 1.179 69 M CA -1.034 54.120 55.300 -0.242 0.000 0.936 69 M CB 1.633 34.060 32.600 -0.288 0.000 1.713 69 M HN 0.278 nan 8.290 nan 0.000 0.460 70 L N 2.567 123.728 121.223 -0.104 0.000 2.322 70 L HA 0.642 4.975 4.340 -0.011 0.000 0.281 70 L C -1.577 175.331 176.870 0.064 0.000 1.014 70 L CA -0.216 54.610 54.840 -0.023 0.000 0.815 70 L CB 1.162 43.206 42.059 -0.025 0.000 1.247 70 L HN 0.612 nan 8.230 nan 0.000 0.421 71 L N 6.133 127.409 121.223 0.089 0.000 2.313 71 L HA 0.532 4.866 4.340 -0.011 0.000 0.283 71 L C -0.916 176.206 176.870 0.419 0.000 1.013 71 L CA -0.456 54.504 54.840 0.200 0.000 0.816 71 L CB 1.584 43.614 42.059 -0.047 0.000 1.236 71 L HN 0.504 nan 8.230 nan 0.000 0.419 72 L N 5.591 127.101 121.223 0.478 0.000 2.341 72 L HA 0.557 4.891 4.340 -0.011 0.000 0.278 72 L C -2.203 174.674 176.870 0.011 0.000 1.005 72 L CA -1.786 53.220 54.840 0.277 0.000 0.818 72 L CB 2.341 44.505 42.059 0.174 0.000 1.259 72 L HN 0.327 nan 8.230 nan 0.000 0.418 73 P HA 0.061 nan 4.420 nan 0.000 0.275 73 P C -1.315 175.742 177.300 -0.406 0.000 1.228 73 P CA -0.303 62.076 63.100 -1.202 0.000 0.786 73 P CB 1.137 31.950 31.700 -1.479 0.000 0.927 74 D N 3.637 123.824 120.400 -0.356 0.000 2.412 74 D HA 0.161 4.794 4.640 -0.011 0.000 0.224 74 D C -1.430 174.852 176.300 -0.029 0.000 1.093 74 D CA -2.560 51.425 54.000 -0.026 0.000 0.850 74 D CB 0.952 41.714 40.800 -0.063 0.000 1.046 74 D HN 0.124 nan 8.370 nan 0.000 0.507 75 P HA -0.156 nan 4.420 nan 0.000 0.219 75 P C 1.019 178.292 177.300 -0.045 0.000 1.146 75 P CA 0.715 63.874 63.100 0.099 0.000 0.808 75 P CB 0.594 32.346 31.700 0.086 0.000 0.779 76 E N 0.544 120.688 120.200 -0.094 0.000 2.268 76 E HA -0.115 4.229 4.350 -0.011 0.000 0.195 76 E C 1.605 178.046 176.600 -0.265 0.000 0.995 76 E CA 1.528 57.778 56.400 -0.250 0.000 0.836 76 E CB -0.918 28.451 29.700 -0.551 0.000 0.763 76 E HN 0.286 nan 8.360 nan 0.000 0.491 77 T N -2.678 111.761 114.554 -0.191 0.000 3.086 77 T HA 0.416 4.760 4.350 -0.011 0.000 0.250 77 T C 0.684 175.295 174.700 -0.148 0.000 1.074 77 T CA 0.071 62.070 62.100 -0.168 0.000 0.988 77 T CB 0.139 68.928 68.868 -0.131 0.000 0.988 77 T HN 0.176 nan 8.240 nan 0.000 0.530 78 A N 2.491 125.231 122.820 -0.135 0.000 2.491 78 A HA 0.597 4.911 4.320 -0.011 0.000 0.261 78 A C 0.203 177.720 177.584 -0.112 0.000 1.101 78 A CA -0.364 51.602 52.037 -0.118 0.000 0.772 78 A CB 0.105 19.053 19.000 -0.086 0.000 1.043 78 A HN 0.401 nan 8.150 nan 0.000 0.501 79 R N 2.228 122.666 120.500 -0.103 0.000 2.626 79 R HA 0.331 4.665 4.340 -0.011 0.000 0.274 79 R C -1.097 175.163 176.300 -0.067 0.000 1.031 79 R CA -0.962 55.089 56.100 -0.082 0.000 0.898 79 R CB 1.131 31.389 30.300 -0.070 0.000 1.222 79 R HN 0.602 nan 8.270 nan 0.000 0.455 80 I N 2.144 122.680 120.570 -0.056 0.000 2.533 80 I HA -0.013 4.151 4.170 -0.011 0.000 0.284 80 I C 0.888 176.978 176.117 -0.044 0.000 1.109 80 I CA -0.048 61.222 61.300 -0.048 0.000 1.412 80 I CB 0.063 38.034 38.000 -0.048 0.000 1.396 80 I HN 0.375 nan 8.210 nan 0.000 0.543 81 D N 9.808 130.196 120.400 -0.020 0.000 2.371 81 D HA 0.090 4.724 4.640 -0.011 0.000 0.256 81 D C -1.586 174.653 176.300 -0.102 0.000 1.193 81 D CA -1.147 52.862 54.000 0.016 0.000 0.881 81 D CB 1.664 42.528 40.800 0.107 0.000 1.143 81 D HN 0.309 nan 8.370 nan 0.000 0.473 82 P HA 0.053 nan 4.420 nan 0.000 0.249 82 P C 0.559 177.546 177.300 -0.522 0.000 1.229 82 P CA 0.296 63.087 63.100 -0.515 0.000 0.788 82 P CB 0.079 31.329 31.700 -0.750 0.000 1.072 83 F N -0.583 119.392 119.950 0.043 0.000 2.637 83 F HA 0.315 4.836 4.527 -0.010 0.000 0.284 83 F C 1.455 177.285 175.800 0.049 0.000 1.105 83 F CA -0.474 57.543 58.000 0.027 0.000 1.356 83 F CB -0.491 38.498 39.000 -0.018 0.000 1.096 83 F HN -0.302 nan 8.300 nan 0.000 0.616 84 R N 1.255 121.893 120.500 0.231 0.000 2.401 84 R HA 0.345 4.679 4.340 -0.011 0.000 0.299 84 R C 1.280 177.657 176.300 0.128 0.000 1.064 84 R CA 0.366 56.571 56.100 0.174 0.000 1.000 84 R CB 0.920 31.319 30.300 0.165 0.000 0.973 84 R HN 0.241 nan 8.270 nan 0.000 0.438 85 A N 4.462 127.356 122.820 0.123 0.000 1.877 85 A HA -0.058 4.256 4.320 -0.011 0.000 0.216 85 A C 0.903 178.545 177.584 0.097 0.000 1.186 85 A CA 1.516 53.613 52.037 0.099 0.000 0.620 85 A CB -0.433 18.624 19.000 0.095 0.000 0.822 85 A HN 0.772 nan 8.150 nan 0.000 0.443 86 A N -0.098 122.803 122.820 0.136 0.000 2.454 86 A HA 0.452 4.766 4.320 -0.011 0.000 0.260 86 A C 0.243 177.899 177.584 0.120 0.000 1.106 86 A CA -0.341 51.788 52.037 0.153 0.000 0.780 86 A CB -0.068 19.128 19.000 0.328 0.000 1.044 86 A HN 0.281 nan 8.150 nan 0.000 0.498 87 K N 2.125 122.549 120.400 0.039 0.000 2.395 87 K HA 0.223 4.537 4.320 -0.011 0.000 0.283 87 K C -0.421 176.193 176.600 0.023 0.000 1.068 87 K CA 0.916 57.212 56.287 0.015 0.000 1.039 87 K CB -0.124 32.364 32.500 -0.018 0.000 0.924 87 K HN 0.656 nan 8.250 nan 0.000 0.468 88 T N 4.653 119.234 114.554 0.044 0.000 2.861 88 T HA 0.374 4.717 4.350 -0.011 0.000 0.287 88 T C -1.319 173.378 174.700 -0.006 0.000 1.003 88 T CA -0.754 61.379 62.100 0.054 0.000 0.977 88 T CB 1.069 70.001 68.868 0.108 0.000 0.996 88 T HN 0.369 nan 8.240 nan 0.000 0.448 89 L N 3.946 125.140 121.223 -0.048 0.000 2.272 89 L HA 0.537 4.871 4.340 -0.011 0.000 0.289 89 L C -0.658 176.134 176.870 -0.130 0.000 1.032 89 L CA -0.459 54.320 54.840 -0.102 0.000 0.810 89 L CB 0.584 42.549 42.059 -0.157 0.000 1.205 89 L HN 0.442 nan 8.230 nan 0.000 0.422 90 N N 6.642 125.271 118.700 -0.118 0.000 2.434 90 N HA 0.541 5.275 4.740 -0.011 0.000 0.272 90 N C -0.931 174.495 175.510 -0.139 0.000 1.040 90 N CA -0.033 52.934 53.050 -0.138 0.000 0.956 90 N CB 1.450 39.837 38.487 -0.166 0.000 1.108 90 N HN 0.538 nan 8.380 nan 0.000 0.481 91 I N 1.115 121.623 120.570 -0.103 0.000 2.647 91 I HA 0.309 4.472 4.170 -0.011 0.000 0.295 91 I C -0.456 175.659 176.117 -0.004 0.000 1.078 91 I CA -1.052 60.182 61.300 -0.109 0.000 1.048 91 I CB 1.919 39.800 38.000 -0.198 0.000 1.239 91 I HN 0.168 nan 8.210 nan 0.000 0.421 92 N N 4.259 122.891 118.700 -0.113 0.000 2.524 92 N HA 0.597 5.331 4.740 -0.011 0.000 0.283 92 N C -1.143 174.249 175.510 -0.197 0.000 1.142 92 N CA -0.011 53.001 53.050 -0.063 0.000 0.984 92 N CB 1.025 39.428 38.487 -0.139 0.000 1.155 92 N HN 0.343 nan 8.380 nan 0.000 0.467 93 F N 0.139 119.934 119.950 -0.259 0.000 2.593 93 F HA 0.523 5.043 4.527 -0.011 0.000 0.320 93 F C -0.255 175.345 175.800 -0.333 0.000 1.060 93 F CA -0.977 56.883 58.000 -0.232 0.000 0.940 93 F CB 1.306 40.248 39.000 -0.098 0.000 1.268 93 F HN 0.218 nan 8.300 nan 0.000 0.475 94 F N 0.984 121.040 119.950 0.178 0.000 2.425 94 F HA 0.576 5.097 4.527 -0.010 0.000 0.331 94 F C -0.205 175.661 175.800 0.110 0.000 1.085 94 F CA -1.105 56.942 58.000 0.078 0.000 1.028 94 F CB 1.277 40.313 39.000 0.060 0.000 1.177 94 F HN -0.084 nan 8.300 nan 0.000 0.487 95 V N 3.411 123.422 119.914 0.163 0.000 2.406 95 V HA 0.273 4.386 4.120 -0.011 0.000 0.272 95 V C -0.120 175.950 176.094 -0.040 0.000 1.043 95 V CA -0.507 61.840 62.300 0.079 0.000 0.915 95 V CB 0.345 32.218 31.823 0.083 0.000 0.988 95 V HN 0.672 nan 8.190 nan 0.000 0.466 96 H N 1.958 121.057 119.070 0.049 0.000 2.679 96 H HA 0.325 4.875 4.556 -0.011 0.000 0.367 96 H C -0.778 174.511 175.328 -0.064 0.000 1.162 96 H CA -0.781 55.280 56.048 0.022 0.000 1.181 96 H CB 2.400 32.171 29.762 0.015 0.000 1.693 96 H HN 0.724 nan 8.280 nan 0.000 0.538 97 D N 2.081 122.517 120.400 0.059 0.000 2.425 97 D HA 0.031 4.664 4.640 -0.011 0.000 0.247 97 D C -1.559 174.646 176.300 -0.159 0.000 1.147 97 D CA -1.250 52.704 54.000 -0.076 0.000 0.879 97 D CB 1.330 42.140 40.800 0.016 0.000 1.179 97 D HN 0.171 nan 8.370 nan 0.000 0.456 98 P HA -0.081 nan 4.420 nan 0.000 0.216 98 P C 0.707 177.811 177.300 -0.326 0.000 1.153 98 P CA 1.004 63.845 63.100 -0.431 0.000 0.844 98 P CB 0.026 31.337 31.700 -0.649 0.000 0.787 99 F N 0.152 120.105 119.950 0.005 0.000 2.098 99 F HA -0.086 4.435 4.527 -0.011 0.000 0.294 99 F C 2.389 178.197 175.800 0.014 0.000 1.107 99 F CA 1.791 59.794 58.000 0.005 0.000 1.234 99 F CB -2.508 36.493 39.000 0.002 0.000 1.002 99 F HN -0.062 nan 8.300 nan 0.000 0.472 100 T N -2.346 112.331 114.554 0.205 0.000 3.067 100 T HA 0.138 4.482 4.350 -0.011 0.000 0.257 100 T C 1.245 175.998 174.700 0.089 0.000 1.105 100 T CA 0.375 62.558 62.100 0.138 0.000 1.104 100 T CB -0.418 68.535 68.868 0.142 0.000 0.925 100 T HN 0.322 nan 8.240 nan 0.000 0.498 101 L N -0.489 120.775 121.223 0.068 0.000 4.625 101 L HA -0.144 4.189 4.340 -0.011 0.000 0.428 101 L C -0.217 176.772 176.870 0.199 0.000 1.129 101 L CA 0.428 55.308 54.840 0.066 0.000 0.978 101 L CB -1.491 40.563 42.059 -0.008 0.000 2.043 101 L HN 0.413 nan 8.230 nan 0.000 0.847 102 E N 1.023 121.324 120.200 0.169 0.000 2.360 102 E HA 0.218 4.561 4.350 -0.011 0.000 0.269 102 E C -1.983 174.699 176.600 0.138 0.000 1.022 102 E CA -1.785 54.706 56.400 0.152 0.000 0.887 102 E CB 0.509 30.269 29.700 0.100 0.000 0.990 102 E HN 0.032 nan 8.360 nan 0.000 0.426 103 P HA -0.074 nan 4.420 nan 0.000 0.267 103 P C -0.442 176.813 177.300 -0.075 0.000 1.209 103 P CA 0.084 63.014 63.100 -0.283 0.000 0.763 103 P CB -0.044 31.501 31.700 -0.260 0.000 0.816 104 Y N 3.568 123.751 120.300 -0.195 0.000 2.632 104 Y HA 0.002 4.545 4.550 -0.011 0.000 0.329 104 Y C 1.530 177.375 175.900 -0.091 0.000 1.174 104 Y CA -0.166 57.874 58.100 -0.098 0.000 1.469 104 Y CB 0.337 38.748 38.460 -0.080 0.000 1.242 104 Y HN 0.436 nan 8.280 nan 0.000 0.540 105 S N 4.737 120.234 115.700 -0.339 0.000 2.555 105 S HA -0.014 4.449 4.470 -0.011 0.000 0.230 105 S C 1.188 175.466 174.600 -0.537 0.000 0.978 105 S CA 0.707 58.687 58.200 -0.365 0.000 0.934 105 S CB -0.148 62.933 63.200 -0.199 0.000 0.766 105 S HN 0.836 nan 8.310 nan 0.000 0.533 106 R N 0.761 120.649 120.500 -1.020 0.000 2.472 106 R HA 0.240 4.574 4.340 -0.011 0.000 0.279 106 R C -0.603 175.459 176.300 -0.397 0.000 0.953 106 R CA 0.025 55.724 56.100 -0.668 0.000 1.088 106 R CB 0.115 30.073 30.300 -0.570 0.000 1.197 106 R HN 0.338 nan 8.270 nan 0.000 0.536 107 D N 1.515 121.706 120.400 -0.347 0.000 2.339 107 D HA 0.100 4.733 4.640 -0.011 0.000 0.241 107 D C -1.752 174.438 176.300 -0.184 0.000 1.183 107 D CA -2.503 51.437 54.000 -0.099 0.000 0.859 107 D CB 1.692 42.511 40.800 0.031 0.000 1.067 107 D HN -0.168 nan 8.370 nan 0.000 0.484 108 P HA -0.134 nan 4.420 nan 0.000 0.217 108 P C 1.164 178.254 177.300 -0.350 0.000 1.148 108 P CA 1.109 64.069 63.100 -0.235 0.000 0.828 108 P CB 0.235 31.865 31.700 -0.117 0.000 0.783 109 R N -1.049 119.158 120.500 -0.489 0.000 2.092 109 R HA -0.042 4.292 4.340 -0.011 0.000 0.231 109 R C 1.908 178.200 176.300 -0.014 0.000 1.119 109 R CA 1.058 56.877 56.100 -0.467 0.000 0.970 109 R CB -0.724 29.216 30.300 -0.600 0.000 0.864 109 R HN 0.244 nan 8.270 nan 0.000 0.440 110 N N 1.021 119.725 118.700 0.007 0.000 2.166 110 N HA -0.111 4.623 4.740 -0.011 0.000 0.186 110 N C 1.846 177.267 175.510 -0.147 0.000 1.019 110 N CA 1.125 54.155 53.050 -0.034 0.000 0.856 110 N CB -0.117 38.300 38.487 -0.117 0.000 0.993 110 N HN 0.217 nan 8.380 nan 0.000 0.426 111 I N 1.012 121.438 120.570 -0.241 0.000 2.252 111 I HA -0.212 3.952 4.170 -0.011 0.000 0.245 111 I C 2.290 178.242 176.117 -0.276 0.000 1.102 111 I CA 0.918 61.993 61.300 -0.376 0.000 1.385 111 I CB -0.242 37.383 38.000 -0.625 0.000 1.064 111 I HN 0.048 nan 8.210 nan 0.000 0.414 112 A N 0.644 123.373 122.820 -0.152 0.000 1.902 112 A HA -0.245 4.069 4.320 -0.011 0.000 0.217 112 A C 2.430 180.005 177.584 -0.016 0.000 1.181 112 A CA 1.778 53.792 52.037 -0.037 0.000 0.623 112 A CB -0.616 18.448 19.000 0.108 0.000 0.818 112 A HN 0.344 nan 8.150 nan 0.000 0.443 113 R N -0.157 120.339 120.500 -0.007 0.000 2.066 113 R HA -0.108 4.226 4.340 -0.011 0.000 0.232 113 R C 2.124 178.390 176.300 -0.057 0.000 1.131 113 R CA 1.729 57.810 56.100 -0.032 0.000 0.955 113 R CB -0.234 30.013 30.300 -0.088 0.000 0.851 113 R HN 0.487 nan 8.270 nan 0.000 0.432 114 K N -0.124 120.223 120.400 -0.088 0.000 2.103 114 K HA -0.131 4.182 4.320 -0.011 0.000 0.207 114 K C 2.064 178.660 176.600 -0.007 0.000 1.048 114 K CA 1.354 57.598 56.287 -0.071 0.000 0.930 114 K CB -0.148 32.274 32.500 -0.130 0.000 0.716 114 K HN 0.241 nan 8.250 nan 0.000 0.444 115 A N 1.708 124.514 122.820 -0.023 0.000 1.883 115 A HA -0.228 4.085 4.320 -0.011 0.000 0.217 115 A C 1.931 179.589 177.584 0.124 0.000 1.186 115 A CA 1.600 53.676 52.037 0.064 0.000 0.624 115 A CB -0.406 18.616 19.000 0.036 0.000 0.822 115 A HN 0.312 nan 8.150 nan 0.000 0.444 116 E N -0.251 119.988 120.200 0.065 0.000 2.077 116 E HA -0.177 4.167 4.350 -0.011 0.000 0.193 116 E C 1.792 178.421 176.600 0.047 0.000 0.989 116 E CA 1.142 57.574 56.400 0.053 0.000 0.800 116 E CB -0.206 29.500 29.700 0.010 0.000 0.746 116 E HN 0.551 nan 8.360 nan 0.000 0.452 117 N N 0.341 119.066 118.700 0.041 0.000 2.188 117 N HA -0.176 4.558 4.740 -0.011 0.000 0.184 117 N C 1.634 177.187 175.510 0.072 0.000 1.018 117 N CA 0.883 53.955 53.050 0.037 0.000 0.858 117 N CB -0.487 38.011 38.487 0.018 0.000 0.989 117 N HN 0.247 nan 8.380 nan 0.000 0.426 118 Y N 1.613 121.909 120.300 -0.006 0.000 2.181 118 Y HA -0.149 4.395 4.550 -0.011 0.000 0.288 118 Y C 2.262 178.175 175.900 0.023 0.000 1.146 118 Y CA 0.981 59.084 58.100 0.006 0.000 1.164 118 Y CB -0.635 37.828 38.460 0.006 0.000 0.982 118 Y HN -0.008 nan 8.280 nan 0.000 0.515 119 L N 0.598 121.798 121.223 -0.038 0.000 1.978 119 L HA -0.277 4.057 4.340 -0.011 0.000 0.218 119 L C 2.309 179.101 176.870 -0.131 0.000 1.075 119 L CA 2.213 56.995 54.840 -0.097 0.000 0.767 119 L CB -1.016 41.072 42.059 0.048 0.000 0.890 119 L HN 0.388 nan 8.230 nan 0.000 0.434 120 I N -0.482 120.050 120.570 -0.064 0.000 2.151 120 I HA -0.369 3.794 4.170 -0.011 0.000 0.243 120 I C 2.633 178.701 176.117 -0.083 0.000 1.080 120 I CA 1.773 63.044 61.300 -0.050 0.000 1.339 120 I CB -0.584 37.405 38.000 -0.019 0.000 1.039 120 I HN 0.569 nan 8.210 nan 0.000 0.409 121 S N -0.190 115.443 115.700 -0.111 0.000 2.442 121 S HA -0.177 4.287 4.470 -0.011 0.000 0.236 121 S C 1.954 176.456 174.600 -0.163 0.000 1.007 121 S CA 1.478 59.614 58.200 -0.107 0.000 0.965 121 S CB -0.986 62.178 63.200 -0.060 0.000 0.773 121 S HN 0.624 nan 8.310 nan 0.000 0.504 122 T N -3.004 111.383 114.554 -0.277 0.000 3.088 122 T HA 0.399 4.743 4.350 -0.011 0.000 0.259 122 T C 1.818 176.446 174.700 -0.121 0.000 1.122 122 T CA 0.941 62.893 62.100 -0.246 0.000 1.095 122 T CB -0.705 67.949 68.868 -0.356 0.000 0.930 122 T HN 1.208 nan 8.240 nan 0.000 0.508 123 G N 1.335 110.080 108.800 -0.091 0.000 2.220 123 G HA2 -0.318 3.635 3.960 -0.011 0.000 0.269 123 G HA3 -0.318 3.635 3.960 -0.011 0.000 0.269 123 G C 0.838 175.720 174.900 -0.028 0.000 0.977 123 G CA 0.502 45.575 45.100 -0.045 0.000 0.634 123 G HN 0.591 nan 8.290 nan 0.000 0.539 124 I N 0.709 121.256 120.570 -0.037 0.000 2.226 124 I HA 0.261 4.425 4.170 -0.011 0.000 0.245 124 I C 1.631 177.759 176.117 0.018 0.000 1.100 124 I CA 1.712 63.010 61.300 -0.004 0.000 1.374 124 I CB -0.224 37.780 38.000 0.006 0.000 1.057 124 I HN 0.666 nan 8.210 nan 0.000 0.413 125 A N 0.140 122.972 122.820 0.020 0.000 2.599 125 A HA 0.416 4.730 4.320 -0.011 0.000 0.290 125 A C -0.779 176.828 177.584 0.039 0.000 1.101 125 A CA -0.201 51.865 52.037 0.048 0.000 0.674 125 A CB 0.703 19.753 19.000 0.082 0.000 1.277 125 A HN 0.201 nan 8.150 nan 0.000 0.419 126 D N -1.209 119.227 120.400 0.060 0.000 2.454 126 D HA 0.268 4.901 4.640 -0.011 0.000 0.214 126 D C 0.185 176.494 176.300 0.016 0.000 1.088 126 D CA 0.819 54.842 54.000 0.039 0.000 0.855 126 D CB 0.591 41.418 40.800 0.045 0.000 1.025 126 D HN 0.350 nan 8.370 nan 0.000 0.502 127 T N 0.100 114.661 114.554 0.012 0.000 2.971 127 T HA 0.725 5.068 4.350 -0.011 0.000 0.304 127 T C -1.142 173.464 174.700 -0.156 0.000 1.038 127 T CA -0.801 61.212 62.100 -0.144 0.000 1.007 127 T CB 1.919 70.596 68.868 -0.317 0.000 1.055 127 T HN 0.196 nan 8.240 nan 0.000 0.451 128 A N 2.806 125.531 122.820 -0.160 0.000 2.273 128 A HA 0.742 5.056 4.320 -0.011 0.000 0.315 128 A C -1.329 176.201 177.584 -0.090 0.000 1.256 128 A CA -0.616 51.412 52.037 -0.016 0.000 0.851 128 A CB 0.283 19.437 19.000 0.257 0.000 1.172 128 A HN 0.771 nan 8.150 nan 0.000 0.508 129 Y N 1.084 121.392 120.300 0.013 0.000 2.320 129 Y HA 0.574 5.118 4.550 -0.011 0.000 0.334 129 Y C -0.429 175.364 175.900 -0.178 0.000 1.055 129 Y CA -0.276 57.810 58.100 -0.024 0.000 1.143 129 Y CB 1.229 39.528 38.460 -0.269 0.000 1.193 129 Y HN 0.578 nan 8.280 nan 0.000 0.477 130 F N 1.124 121.128 119.950 0.089 0.000 2.507 130 F HA 0.682 5.202 4.527 -0.011 0.000 0.325 130 F C 0.437 176.237 175.800 -0.001 0.000 1.116 130 F CA -0.937 56.990 58.000 -0.122 0.000 0.930 130 F CB 2.239 40.913 39.000 -0.543 0.000 1.146 130 F HN 0.565 nan 8.300 nan 0.000 0.447 131 G N 1.605 110.477 108.800 0.120 0.000 2.530 131 G HA2 0.716 4.670 3.960 -0.011 0.000 0.316 131 G HA3 0.716 4.670 3.960 -0.011 0.000 0.316 131 G C -1.789 173.200 174.900 0.148 0.000 1.298 131 G CA -0.809 44.383 45.100 0.154 0.000 0.948 131 G HN 0.847 nan 8.290 nan 0.000 0.486 132 A N 2.360 125.216 122.820 0.060 0.000 2.371 132 A HA 0.807 5.121 4.320 -0.011 0.000 0.311 132 A C -0.459 177.080 177.584 -0.075 0.000 1.068 132 A CA -0.744 51.357 52.037 0.107 0.000 0.744 132 A CB 1.435 20.587 19.000 0.254 0.000 1.239 132 A HN 0.605 nan 8.150 nan 0.000 0.435 133 E N 1.392 121.616 120.200 0.040 0.000 2.102 133 E HA 0.518 4.862 4.350 -0.011 0.000 0.263 133 E C -0.545 176.062 176.600 0.012 0.000 0.894 133 E CA -0.471 55.909 56.400 -0.033 0.000 0.746 133 E CB 1.823 31.557 29.700 0.057 0.000 1.129 133 E HN 0.712 nan 8.360 nan 0.000 0.416 134 A N 3.901 126.766 122.820 0.075 0.000 2.287 134 A HA 0.358 4.672 4.320 -0.011 0.000 0.317 134 A C -0.198 177.633 177.584 0.411 0.000 1.220 134 A CA -0.667 51.547 52.037 0.294 0.000 0.835 134 A CB 0.672 19.968 19.000 0.493 0.000 1.180 134 A HN 0.570 nan 8.150 nan 0.000 0.500 135 E N 0.674 121.002 120.200 0.212 0.000 2.318 135 E HA 0.648 4.991 4.350 -0.011 0.000 0.265 135 E C -0.787 175.812 176.600 -0.002 0.000 1.069 135 E CA -0.105 56.296 56.400 0.002 0.000 0.893 135 E CB 1.222 30.839 29.700 -0.140 0.000 1.076 135 E HN 0.645 nan 8.360 nan 0.000 0.414 136 F N -1.462 118.259 119.950 -0.382 0.000 2.711 136 F HA 0.538 5.058 4.527 -0.011 0.000 0.313 136 F C -1.647 173.835 175.800 -0.530 0.000 1.141 136 F CA -1.241 56.378 58.000 -0.634 0.000 0.941 136 F CB 0.863 39.061 39.000 -1.336 0.000 1.349 136 F HN 0.270 nan 8.300 nan 0.000 0.464 137 Y N 1.462 121.633 120.300 -0.216 0.000 2.429 137 Y HA 0.697 5.241 4.550 -0.010 0.000 0.342 137 Y C -0.333 175.339 175.900 -0.380 0.000 1.004 137 Y CA -0.922 56.934 58.100 -0.407 0.000 1.075 137 Y CB 2.044 40.201 38.460 -0.504 0.000 1.214 137 Y HN 0.479 nan 8.280 nan 0.000 0.455 138 I N 4.468 124.800 120.570 -0.397 0.000 2.321 138 I HA 0.296 4.460 4.170 -0.011 0.000 0.291 138 I C -1.026 174.863 176.117 -0.380 0.000 0.998 138 I CA -0.241 60.879 61.300 -0.299 0.000 1.227 138 I CB 0.459 38.224 38.000 -0.391 0.000 1.368 138 I HN 0.360 nan 8.210 nan 0.000 0.466 139 F N 3.365 123.411 119.950 0.161 0.000 2.594 139 F HA 0.367 4.888 4.527 -0.010 0.000 0.335 139 F C 1.159 177.060 175.800 0.167 0.000 1.058 139 F CA -0.685 57.430 58.000 0.192 0.000 0.981 139 F CB 0.992 40.097 39.000 0.175 0.000 1.289 139 F HN 0.367 nan 8.300 nan 0.000 0.490 140 D N -0.454 120.184 120.400 0.396 0.000 2.301 140 D HA 0.072 4.705 4.640 -0.011 0.000 0.206 140 D C 0.078 176.473 176.300 0.160 0.000 0.979 140 D CA 0.915 55.047 54.000 0.219 0.000 0.874 140 D CB 0.347 41.250 40.800 0.172 0.000 0.968 140 D HN 0.375 nan 8.370 nan 0.000 0.510 141 S N -0.953 114.862 115.700 0.190 0.000 2.567 141 S HA 0.562 5.025 4.470 -0.011 0.000 0.270 141 S C -1.276 173.366 174.600 0.069 0.000 1.152 141 S CA -0.905 57.360 58.200 0.108 0.000 0.835 141 S CB 2.481 65.724 63.200 0.072 0.000 1.115 141 S HN -0.082 nan 8.310 nan 0.000 0.459 142 V N 1.416 121.373 119.914 0.071 0.000 2.851 142 V HA 0.923 5.036 4.120 -0.011 0.000 0.307 142 V C -1.205 174.928 176.094 0.066 0.000 1.129 142 V CA 0.456 62.801 62.300 0.075 0.000 0.932 142 V CB 1.809 33.717 31.823 0.141 0.000 1.024 142 V HN 1.847 nan 8.190 nan 0.000 0.426 143 S N 5.498 121.247 115.700 0.081 0.000 2.570 143 S HA 0.989 5.452 4.470 -0.011 0.000 0.270 143 S C -1.086 173.388 174.600 -0.210 0.000 1.149 143 S CA -0.606 57.528 58.200 -0.110 0.000 0.837 143 S CB 1.972 65.215 63.200 0.071 0.000 1.124 143 S HN 1.996 nan 8.310 nan 0.000 0.465 144 F N -1.342 118.301 119.950 -0.512 0.000 2.769 144 F HA 0.837 5.360 4.527 -0.007 0.000 0.313 144 F C -1.802 173.592 175.800 -0.676 0.000 1.146 144 F CA -0.829 56.583 58.000 -0.980 0.000 0.934 144 F CB 0.558 39.285 39.000 -0.456 0.000 1.283 144 F HN 0.849 nan 8.300 nan 0.000 0.443 145 D N -0.302 119.845 120.400 -0.421 0.000 2.692 145 D HA 0.594 5.228 4.640 -0.011 0.000 0.290 145 D C -1.740 174.561 176.300 0.002 0.000 1.281 145 D CA -0.644 53.323 54.000 -0.055 0.000 0.804 145 D CB 1.550 42.361 40.800 0.019 0.000 1.331 145 D HN 0.767 nan 8.370 nan 0.000 0.432 146 S N -0.421 115.303 115.700 0.040 0.000 2.775 146 S HA 0.634 5.098 4.470 -0.011 0.000 0.277 146 S C -1.079 173.544 174.600 0.038 0.000 1.156 146 S CA -0.682 57.538 58.200 0.032 0.000 1.081 146 S CB 0.306 63.516 63.200 0.017 0.000 1.054 146 S HN 0.510 nan 8.310 nan 0.000 0.482 147 R N 1.785 122.310 120.500 0.043 0.000 2.960 147 R HA 0.746 5.080 4.340 -0.011 0.000 0.249 147 R C 1.339 177.660 176.300 0.035 0.000 1.192 147 R CA -0.402 55.721 56.100 0.038 0.000 1.035 147 R CB 0.643 30.967 30.300 0.041 0.000 1.234 147 R HN 0.580 nan 8.270 nan 0.000 0.493 148 A N 0.995 123.835 122.820 0.033 0.000 1.933 148 A HA -0.167 4.147 4.320 -0.011 0.000 0.218 148 A C 1.168 178.780 177.584 0.047 0.000 1.175 148 A CA 1.811 53.872 52.037 0.039 0.000 0.628 148 A CB -0.465 18.555 19.000 0.034 0.000 0.814 148 A HN 0.781 nan 8.150 nan 0.000 0.444 149 N N -0.952 117.766 118.700 0.030 0.000 2.203 149 N HA 0.342 5.075 4.740 -0.011 0.000 0.207 149 N C 0.335 175.825 175.510 -0.033 0.000 1.130 149 N CA 0.906 53.967 53.050 0.020 0.000 0.861 149 N CB 0.539 39.035 38.487 0.015 0.000 1.005 149 N HN 0.488 nan 8.380 nan 0.000 0.507 150 G N -1.238 107.545 108.800 -0.028 0.000 2.338 150 G HA2 0.424 4.377 3.960 -0.011 0.000 0.295 150 G HA3 0.424 4.377 3.960 -0.011 0.000 0.295 150 G C -2.111 172.794 174.900 0.008 0.000 1.461 150 G CA -0.476 44.586 45.100 -0.063 0.000 0.817 150 G HN 0.166 nan 8.290 nan 0.000 0.556 151 S N -1.053 114.663 115.700 0.027 0.000 2.542 151 S HA 0.808 5.272 4.470 -0.011 0.000 0.276 151 S C -1.426 173.272 174.600 0.164 0.000 1.148 151 S CA -0.428 57.818 58.200 0.077 0.000 0.886 151 S CB 0.847 64.060 63.200 0.021 0.000 1.109 151 S HN 1.907 nan 8.310 nan 0.000 0.458 152 F N 2.771 122.725 119.950 0.006 0.000 2.686 152 F HA 0.890 5.412 4.527 -0.008 0.000 0.311 152 F C -1.633 174.246 175.800 0.131 0.000 1.128 152 F CA -1.127 56.870 58.000 -0.005 0.000 0.946 152 F CB 0.858 39.817 39.000 -0.069 0.000 1.336 152 F HN 0.672 nan 8.300 nan 0.000 0.457 153 Y N 0.237 120.450 120.300 -0.145 0.000 2.588 153 Y HA 0.825 5.369 4.550 -0.010 0.000 0.343 153 Y C -1.705 174.232 175.900 0.061 0.000 1.065 153 Y CA -1.196 56.780 58.100 -0.207 0.000 1.038 153 Y CB 2.078 40.425 38.460 -0.190 0.000 1.297 153 Y HN 0.943 nan 8.280 nan 0.000 0.467 154 E N 2.044 122.275 120.200 0.052 0.000 2.343 154 E HA 0.537 4.881 4.350 -0.011 0.000 0.288 154 E C -2.108 174.461 176.600 -0.051 0.000 0.907 154 E CA -0.839 55.503 56.400 -0.096 0.000 0.792 154 E CB 1.953 31.670 29.700 0.030 0.000 1.275 154 E HN 1.008 nan 8.360 nan 0.000 0.402 155 V N 0.918 120.697 119.914 -0.225 0.000 2.630 155 V HA 0.875 4.989 4.120 -0.011 0.000 0.305 155 V C -0.532 175.378 176.094 -0.306 0.000 1.046 155 V CA -0.546 61.489 62.300 -0.442 0.000 0.934 155 V CB 1.868 33.034 31.823 -1.094 0.000 1.003 155 V HN 0.737 nan 8.190 nan 0.000 0.451 156 D N 1.038 121.402 120.400 -0.060 0.000 2.602 156 D HA 0.842 5.476 4.640 -0.011 0.000 0.236 156 D C -1.073 175.529 176.300 0.504 0.000 1.209 156 D CA 0.210 54.398 54.000 0.313 0.000 0.831 156 D CB 2.422 43.352 40.800 0.216 0.000 1.478 156 D HN 1.242 nan 8.370 nan 0.000 0.438 157 A N 2.078 125.214 122.820 0.527 0.000 2.517 157 A HA 0.438 4.752 4.320 -0.011 0.000 0.297 157 A C 0.818 178.473 177.584 0.119 0.000 1.050 157 A CA -0.566 51.686 52.037 0.357 0.000 0.694 157 A CB 0.643 19.915 19.000 0.453 0.000 1.277 157 A HN 0.543 nan 8.150 nan 0.000 0.400 158 I N 1.379 121.992 120.570 0.072 0.000 2.151 158 I HA -0.293 3.871 4.170 -0.011 0.000 0.243 158 I C 2.460 178.521 176.117 -0.093 0.000 1.080 158 I CA 2.412 63.703 61.300 -0.015 0.000 1.339 158 I CB 0.098 38.084 38.000 -0.023 0.000 1.039 158 I HN 0.777 nan 8.210 nan 0.000 0.409 159 S N 0.227 115.874 115.700 -0.089 0.000 2.605 159 S HA 0.168 4.631 4.470 -0.011 0.000 0.217 159 S C 1.127 175.591 174.600 -0.227 0.000 0.958 159 S CA -0.114 58.016 58.200 -0.116 0.000 0.919 159 S CB -0.755 62.393 63.200 -0.086 0.000 0.780 159 S HN 0.324 nan 8.310 nan 0.000 0.507 160 G N 1.809 110.304 108.800 -0.507 0.000 2.414 160 G HA2 0.146 4.100 3.960 -0.011 0.000 0.236 160 G HA3 0.146 4.100 3.960 -0.011 0.000 0.236 160 G C 0.862 175.041 174.900 -1.202 0.000 1.293 160 G CA -0.236 44.060 45.100 -1.340 0.000 0.869 160 G HN 0.681 nan 8.290 nan 0.000 0.556 161 W N 1.352 122.190 121.300 -0.771 0.000 2.525 161 W HA -0.028 4.627 4.660 -0.008 0.000 0.259 161 W C 1.126 177.532 176.519 -0.188 0.000 1.253 161 W CA 0.383 57.539 57.345 -0.316 0.000 1.262 161 W CB -0.697 28.713 29.460 -0.084 0.000 1.122 161 W HN 0.809 nan 8.180 nan 0.000 0.607 162 W N 1.490 122.562 121.300 -0.381 0.000 3.180 162 W HA 0.256 4.908 4.660 -0.013 0.000 0.254 162 W C 0.688 177.146 176.519 -0.102 0.000 1.318 162 W CA 0.062 57.229 57.345 -0.297 0.000 1.608 162 W CB -1.393 27.722 29.460 -0.574 0.000 1.124 162 W HN -0.293 nan 8.180 nan 0.000 0.694 163 N N 0.680 119.175 118.700 -0.341 0.000 2.234 163 N HA -0.025 4.709 4.740 -0.011 0.000 0.227 163 N C 1.512 176.972 175.510 -0.084 0.000 1.151 163 N CA 1.123 54.068 53.050 -0.175 0.000 0.865 163 N CB 0.003 38.322 38.487 -0.280 0.000 1.066 163 N HN 0.327 nan 8.380 nan 0.000 0.515 164 T N -3.550 110.981 114.554 -0.039 0.000 2.962 164 T HA -0.043 4.300 4.350 -0.011 0.000 0.270 164 T C 1.809 176.508 174.700 -0.002 0.000 1.088 164 T CA 1.189 63.280 62.100 -0.015 0.000 1.127 164 T CB -0.186 68.688 68.868 0.009 0.000 0.883 164 T HN 0.133 nan 8.240 nan 0.000 0.493 165 G N 0.854 109.662 108.800 0.012 0.000 2.880 165 G HA2 0.470 4.423 3.960 -0.011 0.000 0.209 165 G HA3 0.470 4.423 3.960 -0.011 0.000 0.209 165 G C 0.644 175.550 174.900 0.010 0.000 1.157 165 G CA -0.004 45.105 45.100 0.016 0.000 0.779 165 G HN 0.831 nan 8.290 nan 0.000 0.539 166 A N 0.564 123.387 122.820 0.004 0.000 2.548 166 A HA 0.533 4.847 4.320 -0.011 0.000 0.247 166 A C 1.810 179.394 177.584 0.000 0.000 1.067 166 A CA 0.633 52.672 52.037 0.003 0.000 0.757 166 A CB 0.420 19.419 19.000 -0.002 0.000 0.996 166 A HN 0.727 nan 8.150 nan 0.000 0.504 167 A N 2.818 125.639 122.820 0.002 0.000 1.902 167 A HA 0.240 4.553 4.320 -0.011 0.000 0.217 167 A C 1.410 178.994 177.584 -0.001 0.000 1.181 167 A CA 2.039 54.076 52.037 0.000 0.000 0.623 167 A CB -0.578 18.422 19.000 -0.000 0.000 0.818 167 A HN 1.642 nan 8.150 nan 0.000 0.443 168 T N -3.622 110.930 114.554 -0.002 0.000 2.864 168 T HA 0.556 4.899 4.350 -0.011 0.000 0.299 168 T C -0.750 173.948 174.700 -0.004 0.000 1.166 168 T CA -1.001 61.097 62.100 -0.003 0.000 1.007 168 T CB 1.661 70.526 68.868 -0.004 0.000 1.219 168 T HN 0.128 nan 8.240 nan 0.000 0.506 169 E N 0.243 120.439 120.200 -0.005 0.000 2.397 169 E HA 0.435 4.778 4.350 -0.011 0.000 0.254 169 E C 1.665 178.264 176.600 -0.002 0.000 1.231 169 E CA 0.051 56.448 56.400 -0.005 0.000 0.954 169 E CB 0.420 30.114 29.700 -0.010 0.000 1.024 169 E HN 0.853 nan 8.360 nan 0.000 0.481 170 A N 1.385 124.207 122.820 0.004 0.000 1.986 170 A HA -0.209 4.104 4.320 -0.011 0.000 0.220 170 A C 1.336 178.919 177.584 -0.002 0.000 1.171 170 A CA 2.158 54.198 52.037 0.005 0.000 0.640 170 A CB -0.508 18.501 19.000 0.014 0.000 0.811 170 A HN 0.652 nan 8.150 nan 0.000 0.451 171 D N -2.330 118.067 120.400 -0.005 0.000 2.340 171 D HA 0.235 4.868 4.640 -0.011 0.000 0.220 171 D C 1.161 177.456 176.300 -0.008 0.000 1.039 171 D CA 0.945 54.940 54.000 -0.008 0.000 0.866 171 D CB -0.260 40.533 40.800 -0.011 0.000 0.913 171 D HN 0.761 nan 8.370 nan 0.000 0.523 172 G N 1.161 109.957 108.800 -0.007 0.000 2.176 172 G HA2 -0.319 3.635 3.960 -0.011 0.000 0.253 172 G HA3 -0.319 3.635 3.960 -0.011 0.000 0.253 172 G C 0.444 175.340 174.900 -0.007 0.000 0.979 172 G CA 0.438 45.533 45.100 -0.007 0.000 0.641 172 G HN 0.733 nan 8.290 nan 0.000 0.530 173 S N 0.650 116.346 115.700 -0.008 0.000 2.614 173 S HA 0.699 5.163 4.470 -0.011 0.000 0.265 173 S C -2.031 172.565 174.600 -0.007 0.000 1.303 173 S CA -0.856 57.339 58.200 -0.008 0.000 1.000 173 S CB 1.949 65.142 63.200 -0.011 0.000 0.935 173 S HN 0.200 nan 8.310 nan 0.000 0.551 174 P HA 0.256 nan 4.420 nan 0.000 0.274 174 P C -0.701 176.599 177.300 -0.001 0.000 1.231 174 P CA -0.619 62.480 63.100 -0.002 0.000 0.790 174 P CB 0.285 31.986 31.700 0.001 0.000 0.951 175 N N 2.056 120.757 118.700 0.001 0.000 2.452 175 N HA 0.021 4.754 4.740 -0.011 0.000 0.266 175 N C 0.421 175.941 175.510 0.016 0.000 1.175 175 N CA 0.282 53.333 53.050 0.002 0.000 0.945 175 N CB 0.041 38.526 38.487 -0.002 0.000 1.063 175 N HN 0.245 nan 8.380 nan 0.000 0.472 176 R N 2.495 123.013 120.500 0.029 0.000 2.432 176 R HA 0.216 4.549 4.340 -0.011 0.000 0.260 176 R C 1.075 177.453 176.300 0.130 0.000 0.935 176 R CA 0.137 56.277 56.100 0.066 0.000 1.080 176 R CB 0.017 30.349 30.300 0.054 0.000 1.155 176 R HN 0.828 nan 8.270 nan 0.000 0.531 177 G N 0.993 109.840 108.800 0.079 0.000 2.569 177 G HA2 -0.384 3.569 3.960 -0.011 0.000 0.259 177 G HA3 -0.384 3.569 3.960 -0.011 0.000 0.259 177 G C -0.206 174.795 174.900 0.168 0.000 1.263 177 G CA 0.082 45.217 45.100 0.057 0.000 0.928 177 G HN 0.414 nan 8.290 nan 0.000 0.572 178 Y N -0.754 119.548 120.300 0.003 0.000 3.929 178 Y HA -0.225 4.318 4.550 -0.011 0.000 0.225 178 Y C 1.935 177.838 175.900 0.004 0.000 1.200 178 Y CA 1.669 59.778 58.100 0.015 0.000 1.791 178 Y CB -1.548 36.914 38.460 0.004 0.000 1.561 178 Y HN 0.591 nan 8.280 nan 0.000 0.657 179 K N -0.298 120.137 120.400 0.058 0.000 2.313 179 K HA 0.226 4.540 4.320 -0.011 0.000 0.197 179 K C 0.942 177.561 176.600 0.033 0.000 1.061 179 K CA 0.688 56.990 56.287 0.024 0.000 0.980 179 K CB 0.528 33.003 32.500 -0.042 0.000 0.888 179 K HN 0.146 nan 8.250 nan 0.000 0.502 180 V N 2.640 122.537 119.914 -0.029 0.000 2.655 180 V HA 0.074 4.187 4.120 -0.011 0.000 0.300 180 V C -0.334 175.625 176.094 -0.225 0.000 1.044 180 V CA -0.383 61.843 62.300 -0.123 0.000 1.095 180 V CB 0.335 32.011 31.823 -0.245 0.000 0.952 180 V HN 0.155 nan 8.190 nan 0.000 0.485 181 R N 5.605 125.976 120.500 -0.214 0.000 2.347 181 R HA 0.369 4.703 4.340 -0.011 0.000 0.304 181 R C -0.237 175.849 176.300 -0.355 0.000 1.072 181 R CA -0.373 55.594 56.100 -0.222 0.000 0.980 181 R CB 0.321 30.474 30.300 -0.245 0.000 0.986 181 R HN 0.830 nan 8.270 nan 0.000 0.448 182 H N 2.127 121.131 119.070 -0.109 0.000 2.483 182 H HA 0.213 4.762 4.556 -0.011 0.000 0.338 182 H C 0.124 175.350 175.328 -0.169 0.000 1.152 182 H CA -0.469 55.505 56.048 -0.124 0.000 1.264 182 H CB 1.223 30.924 29.762 -0.102 0.000 1.510 182 H HN 0.168 nan 8.280 nan 0.000 0.530 183 K N 0.484 120.870 120.400 -0.024 0.000 2.382 183 K HA 0.128 4.441 4.320 -0.011 0.000 0.275 183 K C 1.043 177.558 176.600 -0.143 0.000 1.009 183 K CA 0.663 56.888 56.287 -0.103 0.000 0.970 183 K CB 0.914 33.373 32.500 -0.069 0.000 0.934 183 K HN 1.022 nan 8.250 nan 0.000 0.479 184 G N 0.721 109.370 108.800 -0.252 0.000 2.234 184 G HA2 -0.197 3.756 3.960 -0.011 0.000 0.235 184 G HA3 -0.197 3.756 3.960 -0.011 0.000 0.235 184 G C 0.335 175.024 174.900 -0.352 0.000 0.997 184 G CA -0.161 44.786 45.100 -0.254 0.000 0.623 184 G HN 0.931 nan 8.290 nan 0.000 0.514 185 G N -1.189 107.329 108.800 -0.469 0.000 2.552 185 G HA2 0.580 4.533 3.960 -0.011 0.000 0.288 185 G HA3 0.580 4.533 3.960 -0.011 0.000 0.288 185 G C -0.134 174.450 174.900 -0.526 0.000 1.358 185 G CA -0.091 44.742 45.100 -0.445 0.000 1.305 185 G HN 0.291 nan 8.290 nan 0.000 0.602 186 Y N 1.168 121.172 120.300 -0.493 0.000 2.517 186 Y HA 0.249 4.792 4.550 -0.011 0.000 0.281 186 Y C 0.735 176.156 175.900 -0.798 0.000 1.125 186 Y CA 0.038 57.675 58.100 -0.773 0.000 1.283 186 Y CB 0.386 38.130 38.460 -1.192 0.000 1.042 186 Y HN 0.458 nan 8.280 nan 0.000 0.547 187 F N 1.267 121.286 119.950 0.115 0.000 2.597 187 F HA 0.394 4.914 4.527 -0.011 0.000 0.336 187 F C -2.329 173.498 175.800 0.046 0.000 1.432 187 F CA -3.170 54.872 58.000 0.071 0.000 1.120 187 F CB -0.649 38.380 39.000 0.048 0.000 1.253 187 F HN -0.159 nan 8.300 nan 0.000 0.546 188 P HA 0.198 nan 4.420 nan 0.000 0.272 188 P C 0.182 177.548 177.300 0.110 0.000 1.223 188 P CA -0.123 63.041 63.100 0.107 0.000 0.784 188 P CB 1.536 33.293 31.700 0.095 0.000 0.923 189 V N -0.897 119.065 119.914 0.079 0.000 3.319 189 V HA 0.496 4.609 4.120 -0.011 0.000 0.303 189 V C 0.589 176.706 176.094 0.037 0.000 1.094 189 V CA -0.840 61.493 62.300 0.055 0.000 1.106 189 V CB -0.721 31.123 31.823 0.034 0.000 1.099 189 V HN 0.781 nan 8.190 nan 0.000 0.476 190 A N 2.309 125.132 122.820 0.006 0.000 2.520 190 A HA 0.422 4.736 4.320 -0.011 0.000 0.235 190 A C -0.955 176.569 177.584 -0.101 0.000 1.065 190 A CA -0.223 51.787 52.037 -0.046 0.000 0.764 190 A CB -0.751 18.215 19.000 -0.056 0.000 1.002 190 A HN 0.936 nan 8.150 nan 0.000 0.502 191 P HA 0.048 nan 4.420 nan 0.000 0.249 191 P C 0.572 177.793 177.300 -0.131 0.000 1.229 191 P CA 0.473 63.392 63.100 -0.303 0.000 0.788 191 P CB 0.046 31.328 31.700 -0.695 0.000 1.072 192 N N -0.065 118.659 118.700 0.041 0.000 2.149 192 N HA -0.127 4.606 4.740 -0.011 0.000 0.188 192 N C 0.716 176.290 175.510 0.107 0.000 1.019 192 N CA 1.005 54.159 53.050 0.173 0.000 0.857 192 N CB -0.477 38.133 38.487 0.205 0.000 0.997 192 N HN 0.094 nan 8.380 nan 0.000 0.426 193 D N 0.665 121.110 120.400 0.076 0.000 2.352 193 D HA 0.062 4.696 4.640 -0.011 0.000 0.245 193 D C -0.170 176.142 176.300 0.020 0.000 1.224 193 D CA 0.231 54.285 54.000 0.089 0.000 0.879 193 D CB 0.575 41.431 40.800 0.093 0.000 1.057 193 D HN 0.185 nan 8.370 nan 0.000 0.491 194 Q N 2.684 122.469 119.800 -0.025 0.000 2.247 194 Q HA 0.054 4.388 4.340 -0.011 0.000 0.204 194 Q C -0.139 175.592 176.000 -0.448 0.000 0.872 194 Q CA 0.010 55.660 55.803 -0.255 0.000 0.951 194 Q CB 0.551 29.082 28.738 -0.344 0.000 1.099 194 Q HN 0.587 nan 8.270 nan 0.000 0.501 195 Y N -1.997 118.309 120.300 0.009 0.000 2.682 195 Y HA 0.100 4.643 4.550 -0.011 0.000 0.251 195 Y C 1.450 177.360 175.900 0.017 0.000 1.172 195 Y CA -0.305 57.802 58.100 0.012 0.000 1.186 195 Y CB 0.635 39.100 38.460 0.010 0.000 1.216 195 Y HN -0.104 nan 8.280 nan 0.000 0.540 196 V N 0.110 120.089 119.914 0.109 0.000 2.231 196 V HA -0.333 3.781 4.120 -0.011 0.000 0.248 196 V C 1.794 177.932 176.094 0.073 0.000 1.054 196 V CA 2.398 64.745 62.300 0.080 0.000 1.015 196 V CB -0.225 31.622 31.823 0.041 0.000 0.638 196 V HN 0.382 nan 8.190 nan 0.000 0.444 197 D N -0.320 120.111 120.400 0.051 0.000 2.144 197 D HA -0.138 4.495 4.640 -0.011 0.000 0.199 197 D C 1.964 178.305 176.300 0.068 0.000 0.984 197 D CA 1.161 55.189 54.000 0.046 0.000 0.834 197 D CB -0.275 40.540 40.800 0.025 0.000 0.955 197 D HN 0.353 nan 8.370 nan 0.000 0.465 198 L N 1.123 122.404 121.223 0.097 0.000 2.056 198 L HA -0.071 4.262 4.340 -0.011 0.000 0.207 198 L C 2.169 179.111 176.870 0.119 0.000 1.078 198 L CA 1.548 56.458 54.840 0.116 0.000 0.749 198 L CB -0.287 41.872 42.059 0.168 0.000 0.901 198 L HN -0.161 nan 8.230 nan 0.000 0.433 199 R N -0.377 120.203 120.500 0.134 0.000 2.081 199 R HA -0.156 4.178 4.340 -0.011 0.000 0.235 199 R C 1.884 178.243 176.300 0.099 0.000 1.131 199 R CA 1.549 57.724 56.100 0.126 0.000 0.960 199 R CB -0.492 29.877 30.300 0.114 0.000 0.856 199 R HN 0.441 nan 8.270 nan 0.000 0.436 200 D N 0.451 120.900 120.400 0.081 0.000 2.144 200 D HA -0.133 4.500 4.640 -0.011 0.000 0.199 200 D C 1.701 178.036 176.300 0.058 0.000 0.984 200 D CA 1.250 55.289 54.000 0.064 0.000 0.834 200 D CB -0.018 40.812 40.800 0.051 0.000 0.955 200 D HN 0.169 nan 8.370 nan 0.000 0.465 201 K N -0.189 120.248 120.400 0.062 0.000 2.057 201 K HA -0.051 4.263 4.320 -0.011 0.000 0.207 201 K C 2.249 178.884 176.600 0.057 0.000 1.049 201 K CA 0.913 57.235 56.287 0.058 0.000 0.931 201 K CB -0.071 32.469 32.500 0.067 0.000 0.714 201 K HN 0.134 nan 8.250 nan 0.000 0.440 202 M N 0.664 120.301 119.600 0.062 0.000 2.086 202 M HA -0.199 4.274 4.480 -0.011 0.000 0.261 202 M C 2.257 178.574 176.300 0.028 0.000 1.067 202 M CA 1.492 56.815 55.300 0.039 0.000 1.116 202 M CB -0.342 32.283 32.600 0.042 0.000 1.348 202 M HN 0.180 nan 8.290 nan 0.000 0.407 203 L N -0.214 121.042 121.223 0.055 0.000 1.989 203 L HA -0.246 4.088 4.340 -0.011 0.000 0.211 203 L C 2.427 179.317 176.870 0.034 0.000 1.071 203 L CA 1.724 56.596 54.840 0.053 0.000 0.749 203 L CB -0.531 41.570 42.059 0.070 0.000 0.890 203 L HN 0.354 nan 8.230 nan 0.000 0.431 204 T N -0.170 114.404 114.554 0.033 0.000 2.684 204 T HA -0.171 4.173 4.350 -0.011 0.000 0.267 204 T C 1.624 176.330 174.700 0.010 0.000 1.036 204 T CA 1.595 63.709 62.100 0.023 0.000 1.148 204 T CB -0.296 68.584 68.868 0.021 0.000 0.863 204 T HN 0.348 nan 8.240 nan 0.000 0.436 205 N N 1.179 119.879 118.700 0.000 0.000 2.166 205 N HA 0.023 4.757 4.740 -0.011 0.000 0.186 205 N C 1.868 177.376 175.510 -0.004 0.000 1.019 205 N CA 0.770 53.804 53.050 -0.027 0.000 0.856 205 N CB -0.551 37.920 38.487 -0.027 0.000 0.993 205 N HN 0.355 nan 8.380 nan 0.000 0.426 206 L N 0.589 121.796 121.223 -0.027 0.000 2.017 206 L HA -0.103 4.231 4.340 -0.011 0.000 0.208 206 L C 2.171 179.127 176.870 0.144 0.000 1.073 206 L CA 0.952 55.755 54.840 -0.062 0.000 0.745 206 L CB -0.424 41.454 42.059 -0.301 0.000 0.894 206 L HN 0.088 nan 8.230 nan 0.000 0.432 207 I N 0.063 120.683 120.570 0.083 0.000 2.163 207 I HA -0.303 3.860 4.170 -0.011 0.000 0.243 207 I C 2.062 178.219 176.117 0.067 0.000 1.085 207 I CA 1.196 62.548 61.300 0.087 0.000 1.347 207 I CB -0.470 37.562 38.000 0.054 0.000 1.044 207 I HN 0.348 nan 8.210 nan 0.000 0.408 208 N N 0.177 118.900 118.700 0.039 0.000 2.364 208 N HA -0.112 4.621 4.740 -0.011 0.000 0.183 208 N C 1.500 177.019 175.510 0.016 0.000 1.022 208 N CA 0.929 53.985 53.050 0.011 0.000 0.883 208 N CB -0.171 38.305 38.487 -0.019 0.000 0.965 208 N HN 0.131 nan 8.380 nan 0.000 0.438 209 S N -0.972 114.775 115.700 0.077 0.000 2.614 209 S HA 0.323 4.786 4.470 -0.011 0.000 0.230 209 S C 1.138 175.756 174.600 0.030 0.000 0.952 209 S CA 0.277 58.530 58.200 0.089 0.000 0.949 209 S CB -0.055 63.270 63.200 0.207 0.000 0.786 209 S HN 0.554 nan 8.310 nan 0.000 0.478 210 G N 0.923 109.726 108.800 0.004 0.000 2.176 210 G HA2 -0.253 3.700 3.960 -0.011 0.000 0.253 210 G HA3 -0.253 3.700 3.960 -0.011 0.000 0.253 210 G C 0.029 174.821 174.900 -0.179 0.000 0.979 210 G CA -0.369 44.666 45.100 -0.107 0.000 0.641 210 G HN 0.461 nan 8.290 nan 0.000 0.530 211 F N 0.340 120.217 119.950 -0.123 0.000 2.518 211 F HA 0.546 5.067 4.527 -0.011 0.000 0.359 211 F C 1.211 176.943 175.800 -0.112 0.000 1.118 211 F CA -0.117 57.784 58.000 -0.165 0.000 1.287 211 F CB 0.616 39.487 39.000 -0.216 0.000 1.132 211 F HN -0.021 nan 8.300 nan 0.000 0.587 212 I N 4.678 125.264 120.570 0.026 0.000 2.339 212 I HA 0.216 4.379 4.170 -0.011 0.000 0.290 212 I C -0.887 175.196 176.117 -0.057 0.000 0.994 212 I CA -0.242 61.043 61.300 -0.024 0.000 1.191 212 I CB 0.831 38.780 38.000 -0.085 0.000 1.343 212 I HN 0.211 nan 8.210 nan 0.000 0.458 213 L N 7.162 128.395 121.223 0.017 0.000 2.319 213 L HA 0.560 4.894 4.340 -0.011 0.000 0.281 213 L C -0.086 176.897 176.870 0.188 0.000 1.005 213 L CA -0.138 54.747 54.840 0.076 0.000 0.828 213 L CB 1.331 43.446 42.059 0.094 0.000 1.227 213 L HN 0.726 nan 8.230 nan 0.000 0.415 214 E N 1.706 122.159 120.200 0.422 0.000 2.417 214 E HA 0.331 4.675 4.350 -0.011 0.000 0.200 214 E C -0.611 176.012 176.600 0.038 0.000 0.791 214 E CA -1.017 55.490 56.400 0.178 0.000 0.911 214 E CB 1.524 31.289 29.700 0.109 0.000 1.936 214 E HN 0.274 nan 8.360 nan 0.000 0.395 215 K N 0.555 120.921 120.400 -0.056 0.000 2.504 215 K HA -0.033 4.281 4.320 -0.011 0.000 0.278 215 K C 0.380 176.789 176.600 -0.318 0.000 1.025 215 K CA 1.461 57.673 56.287 -0.124 0.000 1.093 215 K CB -0.094 32.354 32.500 -0.087 0.000 0.873 215 K HN 0.748 nan 8.250 nan 0.000 0.483 216 G N 3.217 111.872 108.800 -0.241 0.000 2.176 216 G HA2 -0.244 3.709 3.960 -0.011 0.000 0.253 216 G HA3 -0.244 3.709 3.960 -0.011 0.000 0.253 216 G C -0.455 174.165 174.900 -0.467 0.000 0.979 216 G CA 0.218 45.140 45.100 -0.298 0.000 0.641 216 G HN 0.826 nan 8.290 nan 0.000 0.530 217 H N 0.715 119.687 119.070 -0.162 0.000 2.457 217 H HA 0.760 5.309 4.556 -0.011 0.000 0.335 217 H C 0.515 175.733 175.328 -0.184 0.000 1.115 217 H CA -0.255 55.625 56.048 -0.280 0.000 1.219 217 H CB 1.057 30.750 29.762 -0.116 0.000 1.471 217 H HN 0.638 nan 8.280 nan 0.000 0.491 218 H N 0.403 119.546 119.070 0.121 0.000 3.017 218 H HA 0.325 4.874 4.556 -0.011 0.000 0.346 218 H C -1.210 174.144 175.328 0.043 0.000 1.286 218 H CA -1.069 55.008 56.048 0.049 0.000 1.120 218 H CB 2.042 31.794 29.762 -0.015 0.000 1.860 218 H HN 0.590 nan 8.280 nan 0.000 0.542 219 E N 1.969 122.292 120.200 0.206 0.000 2.133 219 E HA 0.461 4.805 4.350 -0.011 0.000 0.274 219 E C -1.334 175.289 176.600 0.038 0.000 0.930 219 E CA -0.770 55.708 56.400 0.130 0.000 0.770 219 E CB 1.698 31.459 29.700 0.103 0.000 1.104 219 E HN 0.423 nan 8.360 nan 0.000 0.403 220 V N 2.218 122.126 119.914 -0.011 0.000 2.823 220 V HA 0.803 4.917 4.120 -0.011 0.000 0.312 220 V C 0.246 176.282 176.094 -0.097 0.000 1.072 220 V CA -0.793 61.417 62.300 -0.150 0.000 0.937 220 V CB 1.921 33.549 31.823 -0.325 0.000 1.013 220 V HN 0.747 nan 8.190 nan 0.000 0.430 221 G N 0.569 109.359 108.800 -0.016 0.000 2.620 221 G HA2 0.622 4.576 3.960 -0.011 0.000 0.301 221 G HA3 0.622 4.576 3.960 -0.011 0.000 0.301 221 G C -1.248 173.786 174.900 0.222 0.000 1.347 221 G CA -0.597 44.521 45.100 0.030 0.000 0.971 221 G HN 0.804 nan 8.290 nan 0.000 0.488 222 S N 0.643 116.403 115.700 0.100 0.000 2.737 222 S HA 0.606 5.070 4.470 -0.011 0.000 0.269 222 S C 0.842 175.468 174.600 0.043 0.000 1.150 222 S CA 0.929 59.196 58.200 0.112 0.000 1.077 222 S CB 0.189 63.434 63.200 0.075 0.000 1.075 222 S HN 2.504 nan 8.310 nan 0.000 0.476 223 G N 4.353 113.225 108.800 0.120 0.000 2.611 223 G HA2 -0.290 3.663 3.960 -0.011 0.000 0.301 223 G HA3 -0.290 3.663 3.960 -0.011 0.000 0.301 223 G C 0.986 175.960 174.900 0.124 0.000 1.233 223 G CA 0.410 45.619 45.100 0.182 0.000 0.993 223 G HN 1.666 nan 8.290 nan 0.000 0.553 224 G N 0.298 109.135 108.800 0.061 0.000 2.920 224 G HA2 0.351 4.305 3.960 -0.011 0.000 0.208 224 G HA3 0.351 4.305 3.960 -0.011 0.000 0.208 224 G C 0.761 175.324 174.900 -0.562 0.000 1.159 224 G CA 1.325 46.221 45.100 -0.339 0.000 0.784 224 G HN 0.805 nan 8.290 nan 0.000 0.535 225 Q N -0.000 119.455 119.800 -0.574 0.000 2.230 225 Q HA 0.654 4.987 4.340 -0.011 0.000 0.248 225 Q C -0.642 174.937 176.000 -0.701 0.000 0.915 225 Q CA -0.479 54.750 55.803 -0.956 0.000 0.900 225 Q CB 1.498 29.599 28.738 -1.061 0.000 1.229 225 Q HN 0.170 nan 8.270 nan 0.000 0.439 226 A N 2.860 125.100 122.820 -0.967 0.000 2.609 226 A HA 0.676 4.990 4.320 -0.011 0.000 0.291 226 A C -1.706 175.330 177.584 -0.914 0.000 1.096 226 A CA -0.593 50.925 52.037 -0.864 0.000 0.684 226 A CB 2.149 20.642 19.000 -0.845 0.000 1.282 226 A HN 0.763 nan 8.150 nan 0.000 0.412 227 E N 0.256 120.229 120.200 -0.378 0.000 2.354 227 E HA 0.592 4.936 4.350 -0.011 0.000 0.283 227 E C -2.093 174.608 176.600 0.168 0.000 0.938 227 E CA -0.436 55.947 56.400 -0.029 0.000 0.777 227 E CB 1.650 31.335 29.700 -0.025 0.000 1.222 227 E HN 0.569 nan 8.360 nan 0.000 0.423 228 I N 4.425 125.220 120.570 0.376 0.000 2.468 228 I HA 0.296 4.459 4.170 -0.011 0.000 0.285 228 I C -0.331 175.896 176.117 0.183 0.000 1.039 228 I CA -0.959 60.522 61.300 0.301 0.000 1.074 228 I CB 1.381 39.599 38.000 0.363 0.000 1.228 228 I HN 0.427 nan 8.210 nan 0.000 0.436 229 N N 6.258 124.963 118.700 0.009 0.000 2.477 229 N HA 0.580 5.313 4.740 -0.011 0.000 0.284 229 N C -1.178 174.231 175.510 -0.169 0.000 1.182 229 N CA -0.350 52.564 53.050 -0.226 0.000 0.949 229 N CB 1.736 40.085 38.487 -0.230 0.000 1.204 229 N HN 0.526 nan 8.380 nan 0.000 0.526 230 Y N -3.705 116.451 120.300 -0.239 0.000 2.689 230 Y HA 0.345 4.889 4.550 -0.011 0.000 0.333 230 Y C -0.351 175.193 175.900 -0.594 0.000 1.208 230 Y CA -1.350 56.435 58.100 -0.524 0.000 1.055 230 Y CB 0.481 38.884 38.460 -0.096 0.000 1.304 230 Y HN 0.614 nan 8.280 nan 0.000 0.455 231 Q N 2.181 121.701 119.800 -0.467 0.000 2.300 231 Q HA 0.244 4.578 4.340 -0.011 0.000 0.280 231 Q C -0.376 175.568 176.000 -0.093 0.000 1.033 231 Q CA -0.453 55.182 55.803 -0.280 0.000 0.903 231 Q CB 0.342 28.889 28.738 -0.319 0.000 1.195 231 Q HN 0.585 nan 8.270 nan 0.000 0.386 232 F N 2.236 122.205 119.950 0.032 0.000 2.579 232 F HA 0.352 4.872 4.527 -0.011 0.000 0.311 232 F C 0.054 175.921 175.800 0.113 0.000 1.272 232 F CA -0.553 57.485 58.000 0.064 0.000 1.335 232 F CB 0.260 39.261 39.000 0.001 0.000 1.191 232 F HN 0.546 nan 8.300 nan 0.000 0.575 233 N N -1.551 117.449 118.700 0.500 0.000 3.020 233 N HA 0.257 4.991 4.740 -0.011 0.000 0.248 233 N C -1.620 174.223 175.510 0.555 0.000 1.480 233 N CA -0.222 53.083 53.050 0.426 0.000 0.874 233 N CB 2.038 40.685 38.487 0.267 0.000 1.433 233 N HN 0.895 nan 8.380 nan 0.000 0.530 234 S N 0.196 116.136 115.700 0.400 0.000 2.584 234 S HA 0.164 4.627 4.470 -0.011 0.000 0.270 234 S C 1.839 176.558 174.600 0.199 0.000 1.346 234 S CA -0.517 57.778 58.200 0.159 0.000 1.018 234 S CB 0.646 63.847 63.200 0.001 0.000 0.899 234 S HN 0.615 nan 8.310 nan 0.000 0.542 235 L N 1.262 122.592 121.223 0.178 0.000 1.965 235 L HA -0.206 4.127 4.340 -0.011 0.000 0.226 235 L C 2.499 179.461 176.870 0.153 0.000 1.083 235 L CA 2.238 57.177 54.840 0.164 0.000 0.790 235 L CB -0.589 41.523 42.059 0.088 0.000 0.898 235 L HN 0.828 nan 8.230 nan 0.000 0.439 236 L N -0.461 120.800 121.223 0.063 0.000 1.990 236 L HA -0.320 4.013 4.340 -0.011 0.000 0.213 236 L C 2.313 179.276 176.870 0.155 0.000 1.072 236 L CA 2.293 57.183 54.840 0.083 0.000 0.755 236 L CB -0.881 41.153 42.059 -0.041 0.000 0.889 236 L HN 0.395 nan 8.230 nan 0.000 0.432 237 H N -1.134 118.039 119.070 0.172 0.000 2.495 237 H HA 0.068 4.617 4.556 -0.011 0.000 0.287 237 H C 2.156 177.567 175.328 0.139 0.000 1.033 237 H CA 0.529 56.653 56.048 0.127 0.000 1.307 237 H CB -0.015 29.798 29.762 0.084 0.000 1.401 237 H HN 0.566 nan 8.280 nan 0.000 0.555 238 A N 1.155 124.170 122.820 0.325 0.000 1.902 238 A HA -0.117 4.197 4.320 -0.011 0.000 0.217 238 A C 2.511 180.339 177.584 0.407 0.000 1.181 238 A CA 1.361 53.630 52.037 0.387 0.000 0.623 238 A CB -0.812 18.442 19.000 0.424 0.000 0.818 238 A HN 0.457 nan 8.150 nan 0.000 0.443 239 A N -0.098 122.878 122.820 0.261 0.000 1.898 239 A HA -0.149 4.165 4.320 -0.011 0.000 0.216 239 A C 1.789 179.166 177.584 -0.344 0.000 1.181 239 A CA 1.675 53.545 52.037 -0.279 0.000 0.620 239 A CB -0.541 18.004 19.000 -0.759 0.000 0.819 239 A HN 0.469 nan 8.150 nan 0.000 0.442 240 D N 0.455 120.834 120.400 -0.035 0.000 2.116 240 D HA -0.162 4.471 4.640 -0.011 0.000 0.193 240 D C 1.299 177.623 176.300 0.041 0.000 0.998 240 D CA 1.598 55.648 54.000 0.084 0.000 0.836 240 D CB -0.413 40.498 40.800 0.185 0.000 0.951 240 D HN 0.363 nan 8.370 nan 0.000 0.449 241 D N 0.131 120.567 120.400 0.060 0.000 2.133 241 D HA -0.163 4.470 4.640 -0.011 0.000 0.195 241 D C 1.988 178.450 176.300 0.271 0.000 0.997 241 D CA 0.710 54.744 54.000 0.056 0.000 0.840 241 D CB -0.294 40.538 40.800 0.053 0.000 0.947 241 D HN 0.139 nan 8.370 nan 0.000 0.452 242 M N 0.790 120.540 119.600 0.251 0.000 2.086 242 M HA -0.157 4.317 4.480 -0.011 0.000 0.261 242 M C 1.793 178.180 176.300 0.145 0.000 1.067 242 M CA 1.500 56.952 55.300 0.253 0.000 1.116 242 M CB -0.422 32.255 32.600 0.129 0.000 1.348 242 M HN -0.167 nan 8.290 nan 0.000 0.407 243 Q N -0.205 119.600 119.800 0.008 0.000 2.096 243 Q HA -0.175 4.159 4.340 -0.011 0.000 0.204 243 Q C 2.212 178.264 176.000 0.087 0.000 0.982 243 Q CA 1.709 57.509 55.803 -0.004 0.000 0.850 243 Q CB -1.100 27.628 28.738 -0.017 0.000 0.901 243 Q HN 0.549 nan 8.270 nan 0.000 0.422 244 L N -0.137 121.184 121.223 0.163 0.000 2.156 244 L HA -0.142 4.191 4.340 -0.011 0.000 0.208 244 L C 2.244 179.325 176.870 0.352 0.000 1.095 244 L CA 1.480 56.477 54.840 0.262 0.000 0.770 244 L CB -0.768 41.436 42.059 0.242 0.000 0.914 244 L HN 0.156 nan 8.230 nan 0.000 0.439 245 Y N 0.580 121.003 120.300 0.206 0.000 2.114 245 Y HA -0.278 4.266 4.550 -0.010 0.000 0.284 245 Y C 2.423 178.297 175.900 -0.043 0.000 1.143 245 Y CA 2.229 60.305 58.100 -0.041 0.000 1.135 245 Y CB -0.228 38.247 38.460 0.025 0.000 0.980 245 Y HN 0.152 nan 8.280 nan 0.000 0.499 246 K N -1.008 119.318 120.400 -0.125 0.000 2.032 246 K HA -0.267 4.047 4.320 -0.011 0.000 0.209 246 K C 2.033 178.519 176.600 -0.191 0.000 1.048 246 K CA 1.888 57.925 56.287 -0.418 0.000 0.927 246 K CB -0.745 31.392 32.500 -0.604 0.000 0.712 246 K HN 0.420 nan 8.250 nan 0.000 0.441 247 Y N 1.636 121.839 120.300 -0.162 0.000 2.114 247 Y HA -0.240 4.304 4.550 -0.011 0.000 0.282 247 Y C 1.857 177.711 175.900 -0.077 0.000 1.165 247 Y CA 1.486 59.520 58.100 -0.111 0.000 1.148 247 Y CB -0.163 38.271 38.460 -0.042 0.000 0.972 247 Y HN -0.029 nan 8.280 nan 0.000 0.504 248 I N -0.780 119.774 120.570 -0.025 0.000 2.286 248 I HA -0.287 3.877 4.170 -0.011 0.000 0.245 248 I C 2.043 178.070 176.117 -0.150 0.000 1.104 248 I CA 0.570 61.893 61.300 0.039 0.000 1.397 248 I CB -0.314 37.746 38.000 0.101 0.000 1.072 248 I HN 0.219 nan 8.210 nan 0.000 0.417 249 I N 1.130 121.494 120.570 -0.344 0.000 2.142 249 I HA -0.276 3.887 4.170 -0.011 0.000 0.240 249 I C 2.427 178.326 176.117 -0.363 0.000 1.078 249 I CA 1.749 62.761 61.300 -0.480 0.000 1.343 249 I CB -1.246 36.211 38.000 -0.905 0.000 1.046 249 I HN 0.226 nan 8.210 nan 0.000 0.405 250 K N 0.546 120.774 120.400 -0.286 0.000 2.063 250 K HA -0.160 4.154 4.320 -0.011 0.000 0.208 250 K C 1.823 178.249 176.600 -0.290 0.000 1.048 250 K CA 1.379 57.543 56.287 -0.206 0.000 0.928 250 K CB -0.137 32.266 32.500 -0.162 0.000 0.713 250 K HN 0.383 nan 8.250 nan 0.000 0.442 251 N N -0.145 118.183 118.700 -0.620 0.000 2.376 251 N HA -0.041 4.692 4.740 -0.011 0.000 0.177 251 N C 1.582 176.634 175.510 -0.763 0.000 1.024 251 N CA 1.016 53.488 53.050 -0.963 0.000 0.893 251 N CB 0.078 37.405 38.487 -1.933 0.000 0.980 251 N HN 0.148 nan 8.380 nan 0.000 0.439 252 T N 1.443 115.749 114.554 -0.413 0.000 2.708 252 T HA -0.088 4.256 4.350 -0.011 0.000 0.266 252 T C 2.096 176.790 174.700 -0.010 0.000 1.037 252 T CA 1.370 63.475 62.100 0.009 0.000 1.146 252 T CB -0.240 68.687 68.868 0.098 0.000 0.865 252 T HN 0.282 nan 8.240 nan 0.000 0.435 253 A N 1.380 124.175 122.820 -0.042 0.000 1.865 253 A HA -0.132 4.181 4.320 -0.011 0.000 0.217 253 A C 2.171 179.784 177.584 0.047 0.000 1.191 253 A CA 1.372 53.421 52.037 0.021 0.000 0.623 253 A CB -1.181 17.835 19.000 0.027 0.000 0.826 253 A HN 0.707 nan 8.150 nan 0.000 0.444 254 W N 0.643 121.855 121.300 -0.146 0.000 2.335 254 W HA -0.205 4.449 4.660 -0.011 0.000 0.311 254 W C 2.115 178.582 176.519 -0.088 0.000 1.213 254 W CA 2.106 59.377 57.345 -0.123 0.000 1.274 254 W CB -0.357 28.987 29.460 -0.193 0.000 1.148 254 W HN 0.498 nan 8.180 nan 0.000 0.498 255 Q N -0.662 119.186 119.800 0.081 0.000 2.364 255 Q HA -0.122 4.212 4.340 -0.011 0.000 0.207 255 Q C 0.808 176.813 176.000 0.008 0.000 0.970 255 Q CA 0.812 56.651 55.803 0.060 0.000 0.888 255 Q CB -0.228 28.584 28.738 0.124 0.000 0.951 255 Q HN 0.306 nan 8.270 nan 0.000 0.469 256 N N -0.659 118.037 118.700 -0.008 0.000 2.389 256 N HA 0.095 4.828 4.740 -0.011 0.000 0.260 256 N C 0.177 175.659 175.510 -0.048 0.000 1.191 256 N CA 0.529 53.574 53.050 -0.009 0.000 0.885 256 N CB 1.453 39.957 38.487 0.030 0.000 1.162 256 N HN 0.255 nan 8.380 nan 0.000 0.512 257 G N 1.155 109.877 108.800 -0.131 0.000 2.153 257 G HA2 -0.269 3.685 3.960 -0.011 0.000 0.252 257 G HA3 -0.269 3.685 3.960 -0.011 0.000 0.252 257 G C 0.260 175.073 174.900 -0.146 0.000 0.994 257 G CA 0.565 45.559 45.100 -0.176 0.000 0.698 257 G HN 0.229 nan 8.290 nan 0.000 0.521 258 K N -0.985 119.348 120.400 -0.112 0.000 2.312 258 K HA 0.849 5.163 4.320 -0.011 0.000 0.236 258 K C -0.408 176.192 176.600 -0.000 0.000 1.079 258 K CA -0.143 56.139 56.287 -0.009 0.000 0.900 258 K CB 1.589 34.141 32.500 0.086 0.000 1.297 258 K HN 0.321 nan 8.250 nan 0.000 0.498 259 T N -0.338 114.297 114.554 0.135 0.000 3.105 259 T HA 0.413 4.757 4.350 -0.011 0.000 0.321 259 T C -1.613 173.244 174.700 0.261 0.000 1.135 259 T CA -0.559 61.691 62.100 0.249 0.000 1.053 259 T CB 1.092 70.129 68.868 0.282 0.000 1.133 259 T HN 0.144 nan 8.240 nan 0.000 0.463 260 V N 3.796 123.846 119.914 0.227 0.000 2.581 260 V HA 0.808 4.921 4.120 -0.011 0.000 0.303 260 V C 0.348 176.568 176.094 0.210 0.000 1.041 260 V CA -0.527 61.864 62.300 0.151 0.000 0.907 260 V CB 2.044 33.854 31.823 -0.022 0.000 0.994 260 V HN 1.016 nan 8.190 nan 0.000 0.442 261 T N 3.369 118.055 114.554 0.220 0.000 2.861 261 T HA 0.535 4.879 4.350 -0.011 0.000 0.287 261 T C -0.197 174.594 174.700 0.152 0.000 1.003 261 T CA -0.239 62.010 62.100 0.249 0.000 0.977 261 T CB 0.761 69.809 68.868 0.300 0.000 0.996 261 T HN 0.385 nan 8.240 nan 0.000 0.448 262 F N 3.645 123.705 119.950 0.182 0.000 2.660 262 F HA 0.337 4.858 4.527 -0.011 0.000 0.302 262 F C 1.335 177.231 175.800 0.161 0.000 1.103 262 F CA -0.654 57.461 58.000 0.193 0.000 1.340 262 F CB 0.168 39.256 39.000 0.146 0.000 1.048 262 F HN 0.520 nan 8.300 nan 0.000 0.551 263 M N 0.118 119.876 119.600 0.263 0.000 2.249 263 M HA 0.194 4.667 4.480 -0.011 0.000 0.340 263 M C -1.958 174.432 176.300 0.150 0.000 1.166 263 M CA -1.278 54.120 55.300 0.163 0.000 1.115 263 M CB 0.315 32.960 32.600 0.075 0.000 1.606 263 M HN -0.225 nan 8.290 nan 0.000 0.448 264 P HA -0.084 nan 4.420 nan 0.000 0.218 264 P C -0.242 177.103 177.300 0.074 0.000 1.148 264 P CA 1.663 64.811 63.100 0.080 0.000 0.822 264 P CB 0.125 31.837 31.700 0.020 0.000 0.784 265 K N -1.312 119.113 120.400 0.040 0.000 2.950 265 K HA 0.204 4.518 4.320 -0.011 0.000 0.199 265 K C -2.299 174.281 176.600 -0.034 0.000 1.144 265 K CA -1.417 54.883 56.287 0.021 0.000 0.983 265 K CB 0.416 32.922 32.500 0.010 0.000 1.187 265 K HN -0.120 nan 8.250 nan 0.000 0.595 266 P HA 0.011 nan 4.420 nan 0.000 0.226 266 P C -0.276 176.960 177.300 -0.107 0.000 1.161 266 P CA 0.364 63.397 63.100 -0.111 0.000 0.804 266 P CB 0.698 32.388 31.700 -0.018 0.000 0.829 267 L N 0.014 121.185 121.223 -0.087 0.000 2.313 267 L HA 0.402 4.735 4.340 -0.011 0.000 0.283 267 L C -0.068 176.875 176.870 0.121 0.000 1.013 267 L CA -1.372 53.459 54.840 -0.014 0.000 0.816 267 L CB 1.402 43.445 42.059 -0.028 0.000 1.236 267 L HN -0.171 nan 8.230 nan 0.000 0.419 268 F N 3.128 123.084 119.950 0.010 0.000 2.467 268 F HA 0.485 5.005 4.527 -0.011 0.000 0.362 268 F C 1.114 176.982 175.800 0.113 0.000 1.090 268 F CA 0.113 58.136 58.000 0.039 0.000 1.202 268 F CB 0.831 39.851 39.000 0.034 0.000 1.113 268 F HN 0.694 nan 8.300 nan 0.000 0.541 269 G N 3.678 112.170 108.800 -0.514 0.000 2.160 269 G HA2 -0.209 3.744 3.960 -0.011 0.000 0.244 269 G HA3 -0.209 3.744 3.960 -0.011 0.000 0.244 269 G C -0.605 174.261 174.900 -0.057 0.000 1.022 269 G CA 0.194 45.031 45.100 -0.438 0.000 0.741 269 G HN 0.880 nan 8.290 nan 0.000 0.508 270 D N -1.033 119.393 120.400 0.043 0.000 2.583 270 D HA 0.382 5.016 4.640 -0.011 0.000 0.248 270 D C 0.012 176.383 176.300 0.119 0.000 1.209 270 D CA -0.757 53.337 54.000 0.157 0.000 0.848 270 D CB 1.064 42.099 40.800 0.391 0.000 1.431 270 D HN 0.017 nan 8.370 nan 0.000 0.436 271 N N -0.167 118.616 118.700 0.139 0.000 2.292 271 N HA 0.212 4.945 4.740 -0.011 0.000 0.258 271 N C 0.218 175.837 175.510 0.180 0.000 1.261 271 N CA 0.653 53.763 53.050 0.099 0.000 0.845 271 N CB 0.604 39.116 38.487 0.041 0.000 1.064 271 N HN 0.393 nan 8.380 nan 0.000 0.471 272 G N 1.267 110.123 108.800 0.093 0.000 2.616 272 G HA2 0.288 4.242 3.960 -0.011 0.000 0.268 272 G HA3 0.288 4.242 3.960 -0.011 0.000 0.268 272 G C -0.799 174.174 174.900 0.121 0.000 1.213 272 G CA -0.482 44.688 45.100 0.117 0.000 0.926 272 G HN 0.544 nan 8.290 nan 0.000 0.523 273 S N -0.637 115.141 115.700 0.131 0.000 2.438 273 S HA 0.649 5.112 4.470 -0.011 0.000 0.316 273 S C 0.507 175.143 174.600 0.060 0.000 1.084 273 S CA -0.315 57.934 58.200 0.081 0.000 1.107 273 S CB 1.368 64.648 63.200 0.134 0.000 0.981 273 S HN 0.955 nan 8.310 nan 0.000 0.466 274 G N 1.604 110.400 108.800 -0.006 0.000 2.597 274 G HA2 0.697 4.651 3.960 -0.011 0.000 0.317 274 G HA3 0.697 4.651 3.960 -0.011 0.000 0.317 274 G C -1.055 173.822 174.900 -0.038 0.000 1.230 274 G CA -0.760 44.325 45.100 -0.025 0.000 0.996 274 G HN 0.611 nan 8.290 nan 0.000 0.490 275 M N 1.492 121.099 119.600 0.011 0.000 2.035 275 M HA 0.334 4.807 4.480 -0.011 0.000 0.286 275 M C -1.116 175.262 176.300 0.130 0.000 0.907 275 M CA -0.521 54.823 55.300 0.073 0.000 0.935 275 M CB 0.557 33.268 32.600 0.184 0.000 1.557 275 M HN 0.698 nan 8.290 nan 0.000 0.426 276 H N 3.013 122.138 119.070 0.092 0.000 2.767 276 H HA 0.241 4.791 4.556 -0.010 0.000 0.316 276 H C -0.642 174.743 175.328 0.094 0.000 1.059 276 H CA -0.585 55.490 56.048 0.046 0.000 1.461 276 H CB 0.625 30.405 29.762 0.030 0.000 1.475 276 H HN 0.633 nan 8.280 nan 0.000 0.531 277 C N 5.319 124.735 119.300 0.193 0.000 2.264 277 C HA 0.178 4.632 4.460 -0.011 0.000 0.322 277 C C 0.321 175.329 174.990 0.031 0.000 1.210 277 C CA -0.889 58.247 59.018 0.198 0.000 1.539 277 C CB -0.812 27.132 27.740 0.340 0.000 2.167 277 C HN 0.826 nan 8.230 nan 0.000 0.463 278 H N 2.362 121.437 119.070 0.007 0.000 2.610 278 H HA 0.355 4.904 4.556 -0.011 0.000 0.336 278 H C -0.319 174.830 175.328 -0.298 0.000 1.087 278 H CA 0.294 56.283 56.048 -0.099 0.000 1.405 278 H CB 1.120 30.830 29.762 -0.086 0.000 1.460 278 H HN 0.653 nan 8.280 nan 0.000 0.538 279 Q N 1.345 120.973 119.800 -0.286 0.000 2.345 279 Q HA 0.411 4.745 4.340 -0.011 0.000 0.275 279 Q C -1.129 174.614 176.000 -0.427 0.000 1.063 279 Q CA -0.843 54.605 55.803 -0.591 0.000 0.819 279 Q CB 2.840 31.174 28.738 -0.674 0.000 1.356 279 Q HN 0.786 nan 8.270 nan 0.000 0.418 280 S N 1.404 116.895 115.700 -0.350 0.000 2.550 280 S HA 0.704 5.167 4.470 -0.011 0.000 0.270 280 S C -1.368 173.256 174.600 0.040 0.000 1.145 280 S CA -0.835 57.280 58.200 -0.143 0.000 0.852 280 S CB 0.970 64.214 63.200 0.072 0.000 1.119 280 S HN 0.497 nan 8.310 nan 0.000 0.465 281 L N 1.367 122.634 121.223 0.073 0.000 2.325 281 L HA 0.708 5.042 4.340 -0.011 0.000 0.278 281 L C -1.233 175.828 176.870 0.319 0.000 1.023 281 L CA -0.516 54.433 54.840 0.182 0.000 0.811 281 L CB 1.260 43.372 42.059 0.089 0.000 1.249 281 L HN 0.730 nan 8.230 nan 0.000 0.431 282 W N 1.908 123.227 121.300 0.031 0.000 2.936 282 W HA 0.597 5.251 4.660 -0.011 0.000 0.338 282 W C -0.479 176.065 176.519 0.042 0.000 1.121 282 W CA -0.687 56.702 57.345 0.072 0.000 1.209 282 W CB 1.833 31.412 29.460 0.198 0.000 1.420 282 W HN 0.197 nan 8.180 nan 0.000 0.516 283 K N 2.049 122.575 120.400 0.211 0.000 2.482 283 K HA 0.202 4.516 4.320 -0.011 0.000 0.251 283 K C -0.732 175.949 176.600 0.134 0.000 0.936 283 K CA -0.405 55.963 56.287 0.135 0.000 0.791 283 K CB 1.276 33.812 32.500 0.060 0.000 1.213 283 K HN 0.587 nan 8.250 nan 0.000 0.428 284 D N 3.107 123.585 120.400 0.130 0.000 2.686 284 D HA -0.200 4.434 4.640 -0.011 0.000 0.235 284 D C 0.596 176.991 176.300 0.159 0.000 1.160 284 D CA 1.732 55.800 54.000 0.115 0.000 0.645 284 D CB -1.035 39.807 40.800 0.070 0.000 1.039 284 D HN 1.105 nan 8.370 nan 0.000 0.423 285 G N -1.373 107.582 108.800 0.259 0.000 2.168 285 G HA2 -0.110 3.844 3.960 -0.011 0.000 0.263 285 G HA3 -0.110 3.844 3.960 -0.011 0.000 0.263 285 G C 0.333 175.502 174.900 0.447 0.000 0.977 285 G CA 0.799 46.112 45.100 0.356 0.000 0.659 285 G HN 1.232 nan 8.290 nan 0.000 0.533 286 A N 0.362 123.338 122.820 0.259 0.000 2.365 286 A HA 0.912 5.225 4.320 -0.011 0.000 0.318 286 A C -2.280 174.942 177.584 -0.602 0.000 1.091 286 A CA -1.473 50.497 52.037 -0.111 0.000 0.763 286 A CB 2.208 21.156 19.000 -0.086 0.000 1.248 286 A HN 0.141 nan 8.150 nan 0.000 0.442 287 P HA 0.282 nan 4.420 nan 0.000 0.274 287 P C -0.158 176.750 177.300 -0.653 0.000 1.231 287 P CA -0.060 62.093 63.100 -1.579 0.000 0.790 287 P CB 1.032 31.944 31.700 -1.313 0.000 0.951 288 L N 1.062 121.998 121.223 -0.480 0.000 2.966 288 L HA 0.198 4.532 4.340 -0.011 0.000 0.262 288 L C 1.822 178.601 176.870 -0.151 0.000 1.165 288 L CA 0.130 54.838 54.840 -0.221 0.000 0.978 288 L CB -0.044 41.939 42.059 -0.127 0.000 1.337 288 L HN 0.225 nan 8.230 nan 0.000 0.563 289 M N -0.981 118.520 119.600 -0.164 0.000 2.465 289 M HA 0.119 4.593 4.480 -0.011 0.000 0.249 289 M C 0.330 176.609 176.300 -0.034 0.000 1.130 289 M CA 0.484 55.724 55.300 -0.100 0.000 1.067 289 M CB -0.273 32.264 32.600 -0.106 0.000 1.394 289 M HN 0.010 nan 8.290 nan 0.000 0.483 290 Y N 1.557 121.759 120.300 -0.163 0.000 2.320 290 Y HA 0.399 4.942 4.550 -0.011 0.000 0.324 290 Y C -0.743 175.094 175.900 -0.105 0.000 1.190 290 Y CA -0.585 57.438 58.100 -0.128 0.000 1.215 290 Y CB 0.794 39.174 38.460 -0.135 0.000 1.221 290 Y HN 0.022 nan 8.280 nan 0.000 0.486 291 D N 3.866 123.737 120.400 -0.881 0.000 2.688 291 D HA 0.106 4.739 4.640 -0.011 0.000 0.210 291 D C -0.142 175.659 176.300 -0.831 0.000 1.333 291 D CA -0.304 53.293 54.000 -0.673 0.000 0.920 291 D CB 1.122 41.735 40.800 -0.312 0.000 1.554 291 D HN 0.794 nan 8.370 nan 0.000 0.579 292 E N 0.726 120.500 120.200 -0.709 0.000 2.118 292 E HA -0.186 4.158 4.350 -0.011 0.000 0.195 292 E C 1.696 178.158 176.600 -0.231 0.000 0.992 292 E CA 1.847 58.011 56.400 -0.394 0.000 0.804 292 E CB 0.056 29.683 29.700 -0.121 0.000 0.741 292 E HN 0.620 nan 8.360 nan 0.000 0.458 293 T N -1.161 113.279 114.554 -0.190 0.000 2.985 293 T HA 0.040 4.384 4.350 -0.011 0.000 0.266 293 T C 1.158 175.805 174.700 -0.088 0.000 1.076 293 T CA 0.400 62.435 62.100 -0.108 0.000 1.135 293 T CB -0.194 68.626 68.868 -0.080 0.000 0.890 293 T HN 0.135 nan 8.240 nan 0.000 0.480 294 G N 0.185 108.910 108.800 -0.125 0.000 2.539 294 G HA2 0.408 4.362 3.960 -0.011 0.000 0.258 294 G HA3 0.408 4.362 3.960 -0.011 0.000 0.258 294 G C -0.845 174.044 174.900 -0.018 0.000 1.202 294 G CA -0.924 44.141 45.100 -0.060 0.000 0.851 294 G HN 0.479 nan 8.290 nan 0.000 0.556 295 Y N 1.296 121.576 120.300 -0.033 0.000 2.721 295 Y HA 0.250 4.794 4.550 -0.011 0.000 0.329 295 Y C 1.071 176.980 175.900 0.015 0.000 1.211 295 Y CA 0.627 58.725 58.100 -0.004 0.000 1.512 295 Y CB 0.346 38.821 38.460 0.025 0.000 1.249 295 Y HN 1.387 nan 8.280 nan 0.000 0.549 296 A N 3.947 126.281 122.820 -0.810 0.000 2.847 296 A HA -0.138 4.176 4.320 -0.011 0.000 0.263 296 A C 1.597 179.031 177.584 -0.251 0.000 1.391 296 A CA 1.372 53.036 52.037 -0.622 0.000 0.866 296 A CB -2.377 16.157 19.000 -0.777 0.000 1.057 296 A HN 2.619 nan 8.150 nan 0.000 0.673 297 G N -2.719 105.951 108.800 -0.218 0.000 2.160 297 G HA2 -0.177 3.776 3.960 -0.011 0.000 0.251 297 G HA3 -0.177 3.776 3.960 -0.011 0.000 0.251 297 G C -0.037 174.714 174.900 -0.249 0.000 1.008 297 G CA 0.508 45.456 45.100 -0.252 0.000 0.724 297 G HN 1.504 nan 8.290 nan 0.000 0.514 298 L N 1.685 122.813 121.223 -0.158 0.000 2.289 298 L HA 0.563 4.896 4.340 -0.011 0.000 0.285 298 L C 1.357 178.145 176.870 -0.138 0.000 1.049 298 L CA -0.271 54.505 54.840 -0.107 0.000 0.804 298 L CB 1.547 43.590 42.059 -0.026 0.000 1.195 298 L HN 0.399 nan 8.230 nan 0.000 0.428 299 S N 0.529 116.144 115.700 -0.142 0.000 2.617 299 S HA 0.071 4.535 4.470 -0.011 0.000 0.259 299 S C 0.644 175.154 174.600 -0.150 0.000 1.301 299 S CA -0.557 57.560 58.200 -0.138 0.000 0.984 299 S CB 0.918 64.051 63.200 -0.112 0.000 0.954 299 S HN 0.614 nan 8.310 nan 0.000 0.572 300 D N 1.111 121.418 120.400 -0.156 0.000 2.149 300 D HA -0.046 4.587 4.640 -0.011 0.000 0.198 300 D C 2.047 178.187 176.300 -0.267 0.000 0.990 300 D CA 1.863 55.703 54.000 -0.266 0.000 0.839 300 D CB -0.995 39.724 40.800 -0.135 0.000 0.948 300 D HN 0.729 nan 8.370 nan 0.000 0.460 301 T N 0.518 115.032 114.554 -0.068 0.000 2.708 301 T HA -0.117 4.226 4.350 -0.011 0.000 0.266 301 T C 2.047 176.764 174.700 0.027 0.000 1.037 301 T CA 1.546 63.668 62.100 0.036 0.000 1.146 301 T CB -0.362 68.525 68.868 0.032 0.000 0.865 301 T HN 0.198 nan 8.240 nan 0.000 0.435 302 A N 1.779 124.566 122.820 -0.054 0.000 1.877 302 A HA -0.121 4.193 4.320 -0.011 0.000 0.216 302 A C 2.329 179.864 177.584 -0.081 0.000 1.186 302 A CA 1.890 53.883 52.037 -0.073 0.000 0.620 302 A CB -0.651 18.284 19.000 -0.108 0.000 0.822 302 A HN 0.432 nan 8.150 nan 0.000 0.443 303 R N -1.134 119.265 120.500 -0.169 0.000 2.081 303 R HA -0.182 4.152 4.340 -0.011 0.000 0.235 303 R C 2.001 178.212 176.300 -0.148 0.000 1.131 303 R CA 1.930 57.889 56.100 -0.235 0.000 0.960 303 R CB -0.452 29.692 30.300 -0.259 0.000 0.856 303 R HN 0.788 nan 8.270 nan 0.000 0.436 304 H N -1.866 117.187 119.070 -0.027 0.000 2.389 304 H HA -0.153 4.397 4.556 -0.011 0.000 0.299 304 H C 1.710 177.043 175.328 0.009 0.000 1.081 304 H CA 1.466 57.504 56.048 -0.017 0.000 1.345 304 H CB -0.109 29.651 29.762 -0.004 0.000 1.393 304 H HN 0.274 nan 8.280 nan 0.000 0.520 305 Y N 1.285 121.606 120.300 0.034 0.000 2.128 305 Y HA -0.281 4.263 4.550 -0.011 0.000 0.284 305 Y C 2.267 178.129 175.900 -0.064 0.000 1.154 305 Y CA 1.565 59.661 58.100 -0.007 0.000 1.149 305 Y CB -0.219 38.226 38.460 -0.026 0.000 0.976 305 Y HN 0.082 nan 8.280 nan 0.000 0.505 306 I N -0.261 120.384 120.570 0.126 0.000 2.208 306 I HA -0.338 3.825 4.170 -0.011 0.000 0.245 306 I C 2.698 178.770 176.117 -0.074 0.000 1.097 306 I CA 1.439 62.709 61.300 -0.050 0.000 1.363 306 I CB -1.094 36.710 38.000 -0.327 0.000 1.051 306 I HN 0.404 nan 8.210 nan 0.000 0.413 307 G N 0.628 109.392 108.800 -0.059 0.000 2.513 307 G HA2 -0.262 3.691 3.960 -0.011 0.000 0.219 307 G HA3 -0.262 3.691 3.960 -0.011 0.000 0.219 307 G C 1.706 176.582 174.900 -0.040 0.000 1.160 307 G CA 1.030 46.111 45.100 -0.030 0.000 0.767 307 G HN 0.514 nan 8.290 nan 0.000 0.571 308 G N 0.719 109.488 108.800 -0.052 0.000 2.421 308 G HA2 -0.147 3.806 3.960 -0.011 0.000 0.216 308 G HA3 -0.147 3.806 3.960 -0.011 0.000 0.216 308 G C 1.841 176.693 174.900 -0.081 0.000 1.171 308 G CA 0.821 45.887 45.100 -0.056 0.000 0.775 308 G HN 0.430 nan 8.290 nan 0.000 0.543 309 L N -0.144 120.999 121.223 -0.134 0.000 2.017 309 L HA -0.036 4.298 4.340 -0.011 0.000 0.208 309 L C 2.928 179.719 176.870 -0.130 0.000 1.073 309 L CA 0.770 55.489 54.840 -0.202 0.000 0.745 309 L CB -0.375 41.513 42.059 -0.286 0.000 0.894 309 L HN 0.191 nan 8.230 nan 0.000 0.432 310 L N -1.381 119.809 121.223 -0.054 0.000 2.109 310 L HA -0.207 4.126 4.340 -0.011 0.000 0.207 310 L C 2.633 179.501 176.870 -0.004 0.000 1.086 310 L CA 0.909 55.758 54.840 0.015 0.000 0.760 310 L CB -0.651 41.444 42.059 0.060 0.000 0.910 310 L HN 0.321 nan 8.230 nan 0.000 0.437 311 H N -0.663 118.304 119.070 -0.171 0.000 2.363 311 H HA -0.116 4.433 4.556 -0.011 0.000 0.301 311 H C 2.077 177.189 175.328 -0.360 0.000 1.074 311 H CA 1.606 57.483 56.048 -0.287 0.000 1.354 311 H CB 0.136 29.647 29.762 -0.418 0.000 1.397 311 H HN 0.245 nan 8.280 nan 0.000 0.516 312 H N -0.467 118.403 119.070 -0.334 0.000 2.548 312 H HA 0.285 4.834 4.556 -0.011 0.000 0.265 312 H C 2.139 177.356 175.328 -0.185 0.000 0.969 312 H CA 0.616 56.392 56.048 -0.455 0.000 1.155 312 H CB -0.087 29.179 29.762 -0.828 0.000 1.394 312 H HN 0.524 nan 8.280 nan 0.000 0.570 313 A N 2.259 125.081 122.820 0.003 0.000 1.915 313 A HA -0.166 4.148 4.320 -0.011 0.000 0.220 313 A C -0.127 177.557 177.584 0.166 0.000 1.198 313 A CA 1.596 53.714 52.037 0.135 0.000 0.647 313 A CB -1.354 17.752 19.000 0.177 0.000 0.825 313 A HN 0.301 nan 8.150 nan 0.000 0.456 314 P HA -0.144 nan 4.420 nan 0.000 0.218 314 P C 1.829 179.206 177.300 0.130 0.000 1.148 314 P CA 1.974 65.137 63.100 0.104 0.000 0.822 314 P CB -0.105 31.621 31.700 0.043 0.000 0.784 315 S N -1.639 114.149 115.700 0.147 0.000 2.456 315 S HA -0.001 4.463 4.470 -0.011 0.000 0.224 315 S C 1.829 176.581 174.600 0.253 0.000 1.035 315 S CA 0.129 58.447 58.200 0.196 0.000 0.940 315 S CB -1.388 61.968 63.200 0.260 0.000 0.799 315 S HN -0.042 nan 8.310 nan 0.000 0.508 316 L N 2.071 123.470 121.223 0.294 0.000 2.079 316 L HA 0.111 4.444 4.340 -0.011 0.000 0.210 316 L C 2.171 179.257 176.870 0.361 0.000 1.081 316 L CA 1.596 56.645 54.840 0.348 0.000 0.752 316 L CB -0.722 41.514 42.059 0.295 0.000 0.896 316 L HN 0.384 nan 8.230 nan 0.000 0.433 317 L N -0.708 120.713 121.223 0.330 0.000 2.353 317 L HA -0.173 4.160 4.340 -0.011 0.000 0.220 317 L C 2.524 179.566 176.870 0.288 0.000 1.133 317 L CA 0.883 55.922 54.840 0.331 0.000 0.798 317 L CB -1.154 41.117 42.059 0.353 0.000 0.922 317 L HN 0.405 nan 8.230 nan 0.000 0.445 318 A N -0.284 122.646 122.820 0.183 0.000 2.070 318 A HA -0.151 4.163 4.320 -0.011 0.000 0.220 318 A C 1.849 179.366 177.584 -0.112 0.000 1.159 318 A CA 1.461 53.521 52.037 0.039 0.000 0.656 318 A CB -0.408 18.517 19.000 -0.125 0.000 0.800 318 A HN 0.400 nan 8.150 nan 0.000 0.453 319 F N -1.079 118.992 119.950 0.203 0.000 2.602 319 F HA 0.034 4.555 4.527 -0.011 0.000 0.284 319 F C 2.636 178.558 175.800 0.202 0.000 1.111 319 F CA 1.086 59.162 58.000 0.126 0.000 1.405 319 F CB -0.085 38.863 39.000 -0.087 0.000 1.121 319 F HN 0.228 nan 8.300 nan 0.000 0.603 320 T N -2.855 111.933 114.554 0.391 0.000 3.043 320 T HA 0.074 4.418 4.350 -0.011 0.000 0.263 320 T C 0.424 175.261 174.700 0.228 0.000 1.094 320 T CA 0.677 62.975 62.100 0.330 0.000 1.127 320 T CB -0.384 68.722 68.868 0.396 0.000 0.905 320 T HN 0.044 nan 8.240 nan 0.000 0.490 321 N N 1.741 120.572 118.700 0.220 0.000 2.687 321 N HA 0.298 5.031 4.740 -0.011 0.000 0.275 321 N C -2.623 173.008 175.510 0.201 0.000 1.789 321 N CA -1.113 52.001 53.050 0.107 0.000 0.806 321 N CB 1.866 40.319 38.487 -0.055 0.000 1.256 321 N HN 0.217 nan 8.380 nan 0.000 0.500 322 P HA 0.010 nan 4.420 nan 0.000 0.253 322 P C -0.217 177.203 177.300 0.201 0.000 1.260 322 P CA 0.546 63.820 63.100 0.290 0.000 0.800 322 P CB 0.099 32.052 31.700 0.423 0.000 1.162 323 T N -4.644 110.021 114.554 0.186 0.000 2.942 323 T HA 0.363 4.707 4.350 -0.011 0.000 0.289 323 T C 1.211 176.035 174.700 0.207 0.000 1.044 323 T CA -0.688 61.493 62.100 0.136 0.000 1.023 323 T CB 1.400 70.314 68.868 0.078 0.000 1.123 323 T HN -0.287 nan 8.240 nan 0.000 0.512 324 V N 1.685 121.678 119.914 0.132 0.000 2.295 324 V HA -0.178 3.936 4.120 -0.011 0.000 0.246 324 V C 2.894 179.084 176.094 0.160 0.000 1.049 324 V CA 2.192 64.583 62.300 0.151 0.000 1.024 324 V CB -1.031 30.822 31.823 0.050 0.000 0.648 324 V HN 1.023 nan 8.190 nan 0.000 0.447 325 N N 0.167 118.904 118.700 0.062 0.000 2.272 325 N HA -0.173 4.560 4.740 -0.011 0.000 0.185 325 N C 1.876 177.386 175.510 0.000 0.000 1.014 325 N CA 1.515 54.575 53.050 0.017 0.000 0.870 325 N CB 0.022 38.489 38.487 -0.033 0.000 0.975 325 N HN 0.485 nan 8.380 nan 0.000 0.433 326 S N -0.132 115.548 115.700 -0.034 0.000 2.402 326 S HA -0.152 4.311 4.470 -0.011 0.000 0.233 326 S C 1.091 175.439 174.600 -0.421 0.000 1.030 326 S CA 1.112 59.158 58.200 -0.256 0.000 1.003 326 S CB -0.358 62.581 63.200 -0.434 0.000 0.813 326 S HN 0.498 nan 8.310 nan 0.000 0.477 327 Y N 0.682 121.007 120.300 0.042 0.000 2.490 327 Y HA 0.230 4.773 4.550 -0.011 0.000 0.281 327 Y C 1.863 177.787 175.900 0.040 0.000 1.174 327 Y CA 0.177 58.304 58.100 0.046 0.000 1.295 327 Y CB 0.003 38.490 38.460 0.046 0.000 1.062 327 Y HN 0.013 nan 8.280 nan 0.000 0.522 328 K N -0.022 120.420 120.400 0.070 0.000 2.361 328 K HA 0.037 4.350 4.320 -0.011 0.000 0.196 328 K C 2.057 178.656 176.600 -0.002 0.000 1.039 328 K CA 0.344 56.658 56.287 0.046 0.000 1.001 328 K CB 0.164 32.686 32.500 0.036 0.000 0.795 328 K HN 0.178 nan 8.250 nan 0.000 0.495 329 R N 0.005 120.485 120.500 -0.033 0.000 2.087 329 R HA 0.166 4.500 4.340 -0.011 0.000 0.216 329 R C 0.165 176.442 176.300 -0.037 0.000 1.114 329 R CA 0.372 56.442 56.100 -0.049 0.000 1.002 329 R CB 0.178 30.452 30.300 -0.044 0.000 0.903 329 R HN 0.044 nan 8.270 nan 0.000 0.445 330 L N 4.012 125.212 121.223 -0.038 0.000 2.437 330 L HA 0.187 4.521 4.340 -0.011 0.000 0.243 330 L C -0.621 176.323 176.870 0.124 0.000 1.346 330 L CA -0.582 54.275 54.840 0.028 0.000 1.233 330 L CB 0.606 42.657 42.059 -0.013 0.000 1.436 330 L HN 0.066 nan 8.230 nan 0.000 0.416 331 V N -1.031 118.961 119.914 0.130 0.000 2.394 331 V HA 0.323 4.437 4.120 -0.011 0.000 0.282 331 V C -1.658 174.647 176.094 0.353 0.000 1.031 331 V CA -2.014 60.422 62.300 0.226 0.000 0.881 331 V CB 1.079 33.006 31.823 0.173 0.000 0.982 331 V HN 0.208 nan 8.190 nan 0.000 0.451 332 P HA -0.045 nan 4.420 nan 0.000 0.228 332 P C 0.975 178.326 177.300 0.085 0.000 1.143 332 P CA 1.732 64.928 63.100 0.159 0.000 0.771 332 P CB -0.078 31.693 31.700 0.118 0.000 0.764 333 G N -3.380 105.448 108.800 0.047 0.000 4.867 333 G HA2 0.349 4.302 3.960 -0.011 0.000 0.258 333 G HA3 0.349 4.302 3.960 -0.011 0.000 0.258 333 G C -0.642 173.818 174.900 -0.733 0.000 0.999 333 G CA -0.107 44.778 45.100 -0.358 0.000 0.797 333 G HN 0.099 nan 8.290 nan 0.000 0.505 334 Y N -0.776 119.547 120.300 0.039 0.000 3.320 334 Y HA 0.362 4.906 4.550 -0.011 0.000 0.276 334 Y C 1.274 177.193 175.900 0.031 0.000 2.015 334 Y CA -0.952 57.168 58.100 0.033 0.000 0.982 334 Y CB 0.408 38.888 38.460 0.034 0.000 1.555 334 Y HN -0.024 nan 8.280 nan 0.000 0.545 335 E N 0.844 121.185 120.200 0.236 0.000 2.502 335 E HA 0.204 4.547 4.350 -0.011 0.000 0.194 335 E C 0.176 176.847 176.600 0.117 0.000 1.062 335 E CA 0.390 56.869 56.400 0.132 0.000 0.867 335 E CB -0.125 29.634 29.700 0.100 0.000 0.888 335 E HN 0.471 nan 8.360 nan 0.000 0.510 336 A N 4.246 127.158 122.820 0.154 0.000 2.583 336 A HA -0.014 4.299 4.320 -0.011 0.000 0.249 336 A C -1.807 175.831 177.584 0.090 0.000 1.035 336 A CA -0.672 51.437 52.037 0.119 0.000 0.777 336 A CB -0.315 18.780 19.000 0.158 0.000 0.942 336 A HN -0.037 nan 8.150 nan 0.000 0.516 337 P HA 0.037 nan 4.420 nan 0.000 0.238 337 P C 0.313 177.647 177.300 0.057 0.000 1.679 337 P CA 0.501 63.627 63.100 0.044 0.000 1.080 337 P CB -0.656 31.048 31.700 0.006 0.000 1.961 338 I N -2.923 117.698 120.570 0.086 0.000 4.227 338 I HA 0.279 4.442 4.170 -0.011 0.000 0.334 338 I C 0.155 176.339 176.117 0.112 0.000 1.341 338 I CA -0.373 60.991 61.300 0.107 0.000 1.123 338 I CB -0.134 37.937 38.000 0.119 0.000 1.097 338 I HN -0.172 nan 8.210 nan 0.000 0.399 339 N N 3.290 122.051 118.700 0.101 0.000 2.411 339 N HA 0.305 5.038 4.740 -0.011 0.000 0.259 339 N C -0.119 175.462 175.510 0.118 0.000 1.103 339 N CA -0.064 53.044 53.050 0.096 0.000 0.954 339 N CB 2.012 40.544 38.487 0.075 0.000 1.085 339 N HN 0.319 nan 8.380 nan 0.000 0.485 340 L N 2.929 124.222 121.223 0.117 0.000 2.697 340 L HA 0.073 4.406 4.340 -0.011 0.000 0.239 340 L C 0.224 177.173 176.870 0.132 0.000 1.430 340 L CA -0.304 54.616 54.840 0.134 0.000 1.193 340 L CB -0.839 41.287 42.059 0.112 0.000 1.516 340 L HN 0.252 nan 8.230 nan 0.000 0.439 341 V N -2.591 117.411 119.914 0.146 0.000 3.102 341 V HA 0.567 4.681 4.120 -0.011 0.000 0.312 341 V C -0.649 175.584 176.094 0.232 0.000 1.135 341 V CA -1.122 61.271 62.300 0.155 0.000 1.022 341 V CB 1.659 33.521 31.823 0.064 0.000 1.056 341 V HN 0.290 nan 8.190 nan 0.000 0.436 342 Y N 0.324 120.662 120.300 0.064 0.000 2.457 342 Y HA 0.918 5.461 4.550 -0.011 0.000 0.333 342 Y C 0.088 176.044 175.900 0.093 0.000 1.119 342 Y CA -0.201 57.951 58.100 0.087 0.000 1.143 342 Y CB 1.911 40.430 38.460 0.099 0.000 1.230 342 Y HN 0.998 nan 8.280 nan 0.000 0.469 343 S N 0.879 116.641 115.700 0.105 0.000 2.615 343 S HA 0.233 4.697 4.470 -0.011 0.000 0.269 343 S C -0.476 174.191 174.600 0.112 0.000 1.161 343 S CA -0.675 57.549 58.200 0.040 0.000 0.817 343 S CB 2.172 65.387 63.200 0.024 0.000 1.131 343 S HN 0.929 nan 8.310 nan 0.000 0.467 344 Q N -0.427 119.431 119.800 0.096 0.000 2.322 344 Q HA 0.391 4.724 4.340 -0.011 0.000 0.250 344 Q C 1.442 177.466 176.000 0.040 0.000 0.853 344 Q CA -0.031 55.808 55.803 0.060 0.000 0.951 344 Q CB 0.287 29.040 28.738 0.024 0.000 1.114 344 Q HN 0.649 nan 8.270 nan 0.000 0.523 345 R N -0.859 119.667 120.500 0.042 0.000 2.412 345 R HA 0.183 4.517 4.340 -0.011 0.000 0.212 345 R C 0.126 176.444 176.300 0.030 0.000 0.878 345 R CA -0.162 55.957 56.100 0.033 0.000 1.022 345 R CB 0.465 30.784 30.300 0.031 0.000 1.265 345 R HN -0.061 nan 8.270 nan 0.000 0.620 346 N N 2.697 121.414 118.700 0.029 0.000 2.399 346 N HA -0.014 4.720 4.740 -0.011 0.000 0.259 346 N C -0.344 175.182 175.510 0.026 0.000 1.160 346 N CA 0.275 53.341 53.050 0.027 0.000 0.946 346 N CB 0.649 39.150 38.487 0.023 0.000 1.156 346 N HN 0.043 nan 8.380 nan 0.000 0.489 347 R N 2.448 122.963 120.500 0.025 0.000 4.779 347 R HA 0.057 4.390 4.340 -0.011 0.000 0.217 347 R C 0.326 176.641 176.300 0.026 0.000 1.934 347 R CA 0.070 56.180 56.100 0.017 0.000 1.623 347 R CB -0.334 29.980 30.300 0.025 0.000 1.364 347 R HN 0.467 nan 8.270 nan 0.000 0.799 348 S N -1.411 114.307 115.700 0.031 0.000 2.702 348 S HA 0.246 4.710 4.470 -0.011 0.000 0.257 348 S C -0.423 174.209 174.600 0.054 0.000 0.981 348 S CA -0.045 58.182 58.200 0.046 0.000 1.414 348 S CB 0.556 63.785 63.200 0.048 0.000 1.239 348 S HN 0.371 nan 8.310 nan 0.000 0.676 349 A N 0.630 123.482 122.820 0.054 0.000 2.303 349 A HA 0.575 4.888 4.320 -0.011 0.000 0.317 349 A C 1.496 179.140 177.584 0.100 0.000 1.149 349 A CA -0.258 51.829 52.037 0.083 0.000 0.822 349 A CB 0.144 19.198 19.000 0.090 0.000 1.131 349 A HN 0.524 nan 8.150 nan 0.000 0.493 350 C N 0.880 120.274 119.300 0.157 0.000 2.385 350 C HA -0.040 4.414 4.460 -0.011 0.000 0.275 350 C C 1.146 176.328 174.990 0.320 0.000 1.207 350 C CA 0.841 60.003 59.018 0.240 0.000 1.760 350 C CB -0.961 27.022 27.740 0.405 0.000 2.051 350 C HN 0.535 nan 8.230 nan 0.000 0.467 351 V N 1.268 121.360 119.914 0.297 0.000 2.384 351 V HA 0.414 4.527 4.120 -0.011 0.000 0.287 351 V C 0.012 176.221 176.094 0.192 0.000 1.020 351 V CA -0.278 62.184 62.300 0.271 0.000 0.850 351 V CB 1.220 33.192 31.823 0.248 0.000 0.987 351 V HN 0.340 nan 8.190 nan 0.000 0.436 352 R N 4.262 124.825 120.500 0.105 0.000 2.589 352 R HA 0.620 4.954 4.340 -0.011 0.000 0.293 352 R C -1.269 175.070 176.300 0.065 0.000 0.963 352 R CA -0.842 55.301 56.100 0.071 0.000 0.905 352 R CB 1.610 31.904 30.300 -0.010 0.000 1.144 352 R HN 0.520 nan 8.270 nan 0.000 0.459 353 I N 5.841 126.464 120.570 0.088 0.000 2.337 353 I HA 0.276 4.439 4.170 -0.011 0.000 0.285 353 I C -2.077 174.061 176.117 0.035 0.000 1.041 353 I CA -2.963 58.375 61.300 0.063 0.000 1.199 353 I CB 0.770 38.820 38.000 0.083 0.000 1.370 353 I HN 0.351 nan 8.210 nan 0.000 0.470 354 P HA 0.161 nan 4.420 nan 0.000 0.266 354 P C -0.069 177.247 177.300 0.027 0.000 1.195 354 P CA -0.024 63.105 63.100 0.049 0.000 0.768 354 P CB 0.956 32.715 31.700 0.098 0.000 0.838 355 I N 2.740 123.322 120.570 0.020 0.000 2.379 355 I HA 0.074 4.237 4.170 -0.011 0.000 0.290 355 I C 1.344 177.465 176.117 0.006 0.000 1.063 355 I CA 0.370 61.674 61.300 0.005 0.000 1.351 355 I CB 0.272 38.272 38.000 0.000 0.000 1.410 355 I HN 0.421 nan 8.210 nan 0.000 0.505 356 T N 1.114 115.669 114.554 0.001 0.000 3.111 356 T HA 0.436 4.779 4.350 -0.011 0.000 0.284 356 T C 0.917 175.604 174.700 -0.022 0.000 0.983 356 T CA 0.010 62.104 62.100 -0.011 0.000 0.900 356 T CB 0.448 69.307 68.868 -0.014 0.000 1.132 356 T HN 0.904 nan 8.240 nan 0.000 0.531 357 G N 2.546 111.343 108.800 -0.005 0.000 2.550 357 G HA2 -0.331 3.622 3.960 -0.011 0.000 0.277 357 G HA3 -0.331 3.622 3.960 -0.011 0.000 0.277 357 G C 0.947 175.854 174.900 0.011 0.000 1.190 357 G CA 0.899 45.998 45.100 -0.001 0.000 0.971 357 G HN 1.356 nan 8.290 nan 0.000 0.559 358 S N -0.038 115.645 115.700 -0.029 0.000 2.540 358 S HA 0.256 4.720 4.470 -0.011 0.000 0.218 358 S C 0.657 175.056 174.600 -0.334 0.000 0.977 358 S CA 0.925 59.089 58.200 -0.061 0.000 0.918 358 S CB 0.209 63.425 63.200 0.027 0.000 0.806 358 S HN 1.042 nan 8.310 nan 0.000 0.496 359 N N 4.155 122.690 118.700 -0.275 0.000 2.416 359 N HA 0.192 4.925 4.740 -0.011 0.000 0.271 359 N C -1.276 173.932 175.510 -0.504 0.000 1.245 359 N CA -1.904 50.964 53.050 -0.304 0.000 0.940 359 N CB 1.064 39.458 38.487 -0.156 0.000 1.175 359 N HN 0.111 nan 8.380 nan 0.000 0.483 360 P HA -0.135 nan 4.420 nan 0.000 0.218 360 P C 0.553 177.651 177.300 -0.337 0.000 1.149 360 P CA 1.312 63.944 63.100 -0.780 0.000 0.817 360 P CB 0.376 31.758 31.700 -0.530 0.000 0.785 361 K N 0.127 120.413 120.400 -0.190 0.000 2.097 361 K HA -0.022 4.292 4.320 -0.011 0.000 0.206 361 K C 2.173 178.830 176.600 0.095 0.000 1.049 361 K CA 1.459 57.763 56.287 0.028 0.000 0.933 361 K CB -0.472 32.135 32.500 0.177 0.000 0.717 361 K HN 0.065 nan 8.250 nan 0.000 0.442 362 A N 1.482 124.291 122.820 -0.019 0.000 2.169 362 A HA -0.031 4.282 4.320 -0.011 0.000 0.212 362 A C 0.835 178.405 177.584 -0.022 0.000 1.153 362 A CA 0.207 52.234 52.037 -0.017 0.000 0.756 362 A CB -0.043 18.935 19.000 -0.037 0.000 0.813 362 A HN -0.004 nan 8.150 nan 0.000 0.471 363 K N 1.729 122.112 120.400 -0.028 0.000 2.416 363 K HA 0.221 4.535 4.320 -0.011 0.000 0.283 363 K C 0.324 176.917 176.600 -0.012 0.000 1.037 363 K CA 0.320 56.613 56.287 0.010 0.000 0.995 363 K CB 0.017 32.576 32.500 0.098 0.000 0.938 363 K HN 0.669 nan 8.250 nan 0.000 0.475 364 R N 2.346 122.833 120.500 -0.022 0.000 2.728 364 R HA 0.490 4.823 4.340 -0.011 0.000 0.274 364 R C -1.538 174.725 176.300 -0.061 0.000 1.030 364 R CA -1.114 54.947 56.100 -0.064 0.000 0.876 364 R CB 0.176 30.441 30.300 -0.058 0.000 1.259 364 R HN 0.310 nan 8.270 nan 0.000 0.468 365 L N -1.757 119.396 121.223 -0.118 0.000 2.346 365 L HA 0.648 4.982 4.340 -0.011 0.000 0.274 365 L C -0.469 176.342 176.870 -0.099 0.000 1.007 365 L CA -0.647 54.143 54.840 -0.084 0.000 0.818 365 L CB 1.956 43.957 42.059 -0.097 0.000 1.284 365 L HN 0.785 nan 8.230 nan 0.000 0.424 366 E N 2.337 122.477 120.200 -0.100 0.000 2.092 366 E HA 0.286 4.630 4.350 -0.011 0.000 0.271 366 E C -1.630 174.979 176.600 0.014 0.000 0.919 366 E CA -0.757 55.504 56.400 -0.231 0.000 0.760 366 E CB 0.891 30.315 29.700 -0.460 0.000 1.106 366 E HN 0.607 nan 8.360 nan 0.000 0.408 367 F N 4.715 124.620 119.950 -0.076 0.000 2.444 367 F HA 0.258 4.779 4.527 -0.010 0.000 0.360 367 F C 0.792 176.620 175.800 0.047 0.000 1.106 367 F CA -0.485 57.535 58.000 0.033 0.000 1.170 367 F CB 0.588 39.663 39.000 0.125 0.000 1.113 367 F HN 0.568 nan 8.300 nan 0.000 0.521 368 R N 1.907 122.290 120.500 -0.194 0.000 2.265 368 R HA 0.031 4.364 4.340 -0.011 0.000 0.194 368 R C 1.982 178.178 176.300 -0.173 0.000 0.931 368 R CA 0.695 56.689 56.100 -0.176 0.000 1.032 368 R CB 0.184 30.346 30.300 -0.230 0.000 0.980 368 R HN 0.554 nan 8.270 nan 0.000 0.497 369 S N 1.214 116.593 115.700 -0.535 0.000 2.382 369 S HA 0.002 4.465 4.470 -0.011 0.000 0.228 369 S C -1.815 172.637 174.600 -0.247 0.000 1.027 369 S CA 0.611 58.571 58.200 -0.400 0.000 0.991 369 S CB -0.743 62.156 63.200 -0.502 0.000 0.823 369 S HN 0.188 nan 8.310 nan 0.000 0.469 370 P HA 0.190 nan 4.420 nan 0.000 0.269 370 P C -0.542 176.781 177.300 0.039 0.000 1.217 370 P CA 0.055 63.144 63.100 -0.019 0.000 0.783 370 P CB 0.376 32.145 31.700 0.115 0.000 0.898 371 D N -2.010 118.435 120.400 0.076 0.000 2.687 371 D HA 0.318 4.952 4.640 -0.011 0.000 0.264 371 D C -0.210 176.181 176.300 0.151 0.000 1.091 371 D CA -0.678 53.380 54.000 0.097 0.000 1.123 371 D CB 0.099 40.934 40.800 0.058 0.000 1.407 371 D HN -0.015 nan 8.370 nan 0.000 0.591 372 S N -1.135 114.681 115.700 0.194 0.000 2.660 372 S HA 0.063 4.526 4.470 -0.011 0.000 0.227 372 S C 1.237 175.932 174.600 0.157 0.000 0.948 372 S CA 0.096 58.419 58.200 0.204 0.000 0.948 372 S CB -0.498 62.915 63.200 0.356 0.000 0.779 372 S HN 0.527 nan 8.310 nan 0.000 0.487 373 S N 0.526 116.315 115.700 0.148 0.000 2.603 373 S HA 0.258 4.721 4.470 -0.011 0.000 0.220 373 S C 1.104 175.783 174.600 0.132 0.000 0.967 373 S CA 0.288 58.568 58.200 0.133 0.000 0.920 373 S CB 0.200 63.467 63.200 0.112 0.000 0.773 373 S HN 0.471 nan 8.310 nan 0.000 0.529 374 G N 1.153 110.041 108.800 0.146 0.000 3.387 374 G HA2 0.386 4.340 3.960 -0.011 0.000 0.194 374 G HA3 0.386 4.340 3.960 -0.011 0.000 0.194 374 G C -0.975 174.017 174.900 0.152 0.000 1.417 374 G CA -0.515 44.706 45.100 0.202 0.000 0.777 374 G HN 0.340 nan 8.290 nan 0.000 0.721 375 N N 1.056 119.860 118.700 0.173 0.000 2.531 375 N HA 0.341 5.074 4.740 -0.011 0.000 0.268 375 N C -1.931 173.515 175.510 -0.106 0.000 1.023 375 N CA -1.792 51.310 53.050 0.087 0.000 0.896 375 N CB 2.816 41.431 38.487 0.214 0.000 1.233 375 N HN -0.041 nan 8.380 nan 0.000 0.512 376 P HA -0.070 nan 4.420 nan 0.000 0.221 376 P C 0.819 177.557 177.300 -0.937 0.000 1.150 376 P CA 1.010 63.605 63.100 -0.841 0.000 0.800 376 P CB 0.225 31.356 31.700 -0.948 0.000 0.787 377 Y N 0.209 120.271 120.300 -0.396 0.000 2.181 377 Y HA -0.113 4.430 4.550 -0.011 0.000 0.288 377 Y C 2.680 178.417 175.900 -0.272 0.000 1.146 377 Y CA 1.063 58.988 58.100 -0.292 0.000 1.164 377 Y CB -1.484 36.861 38.460 -0.192 0.000 0.982 377 Y HN -0.183 nan 8.280 nan 0.000 0.515 378 L N -1.070 120.100 121.223 -0.087 0.000 2.095 378 L HA -0.088 4.246 4.340 -0.011 0.000 0.204 378 L C 2.681 179.488 176.870 -0.104 0.000 1.080 378 L CA 0.837 55.573 54.840 -0.173 0.000 0.759 378 L CB -0.904 41.014 42.059 -0.235 0.000 0.914 378 L HN 0.207 nan 8.230 nan 0.000 0.439 379 A N 0.526 123.324 122.820 -0.036 0.000 1.858 379 A HA -0.207 4.107 4.320 -0.011 0.000 0.216 379 A C 2.047 179.771 177.584 0.234 0.000 1.190 379 A CA 1.557 53.670 52.037 0.128 0.000 0.617 379 A CB -0.710 18.377 19.000 0.145 0.000 0.827 379 A HN 0.273 nan 8.150 nan 0.000 0.443 380 F N 0.876 120.759 119.950 -0.112 0.000 2.134 380 F HA -0.094 4.427 4.527 -0.011 0.000 0.299 380 F C 2.857 178.476 175.800 -0.303 0.000 1.097 380 F CA 0.852 58.587 58.000 -0.442 0.000 1.264 380 F CB -1.385 37.084 39.000 -0.885 0.000 1.001 380 F HN 0.154 nan 8.300 nan 0.000 0.479 381 S N 0.340 116.056 115.700 0.027 0.000 2.353 381 S HA -0.190 4.274 4.470 -0.011 0.000 0.222 381 S C 2.406 177.110 174.600 0.173 0.000 1.035 381 S CA 1.274 59.519 58.200 0.075 0.000 1.025 381 S CB -0.784 62.404 63.200 -0.020 0.000 0.902 381 S HN 0.356 nan 8.310 nan 0.000 0.440 382 A N 1.354 124.250 122.820 0.126 0.000 1.902 382 A HA -0.078 4.235 4.320 -0.011 0.000 0.217 382 A C 2.165 179.831 177.584 0.137 0.000 1.181 382 A CA 1.541 53.559 52.037 -0.032 0.000 0.623 382 A CB -0.639 18.244 19.000 -0.195 0.000 0.818 382 A HN 0.471 nan 8.150 nan 0.000 0.443 383 M N -1.357 118.388 119.600 0.241 0.000 2.080 383 M HA -0.154 4.320 4.480 -0.011 0.000 0.260 383 M C 2.218 178.678 176.300 0.266 0.000 1.068 383 M CA 1.691 57.166 55.300 0.291 0.000 1.109 383 M CB -0.412 32.489 32.600 0.502 0.000 1.342 383 M HN 0.486 nan 8.290 nan 0.000 0.405 384 L N 0.354 121.802 121.223 0.376 0.000 2.046 384 L HA -0.194 4.139 4.340 -0.011 0.000 0.208 384 L C 2.285 179.240 176.870 0.141 0.000 1.077 384 L CA 1.772 56.821 54.840 0.348 0.000 0.747 384 L CB -0.426 41.880 42.059 0.411 0.000 0.896 384 L HN 0.250 nan 8.230 nan 0.000 0.432 385 M N -0.531 119.158 119.600 0.149 0.000 2.159 385 M HA -0.124 4.349 4.480 -0.011 0.000 0.263 385 M C 2.429 178.820 176.300 0.152 0.000 1.063 385 M CA 1.731 57.109 55.300 0.130 0.000 1.110 385 M CB -1.850 30.763 32.600 0.022 0.000 1.374 385 M HN 0.449 nan 8.290 nan 0.000 0.411 386 A N 0.273 123.171 122.820 0.130 0.000 1.898 386 A HA 0.017 4.331 4.320 -0.011 0.000 0.216 386 A C 2.475 179.947 177.584 -0.186 0.000 1.181 386 A CA 1.931 53.946 52.037 -0.037 0.000 0.620 386 A CB -1.442 17.517 19.000 -0.068 0.000 0.819 386 A HN 0.498 nan 8.150 nan 0.000 0.442 387 G N -0.175 108.317 108.800 -0.513 0.000 2.418 387 G HA2 -0.169 3.784 3.960 -0.011 0.000 0.217 387 G HA3 -0.169 3.784 3.960 -0.011 0.000 0.217 387 G C 1.541 176.151 174.900 -0.484 0.000 1.158 387 G CA 1.057 45.465 45.100 -1.154 0.000 0.771 387 G HN 0.427 nan 8.290 nan 0.000 0.545 388 L N 0.172 121.281 121.223 -0.190 0.000 2.093 388 L HA -0.018 4.315 4.340 -0.011 0.000 0.208 388 L C 2.488 179.392 176.870 0.056 0.000 1.085 388 L CA 1.401 56.256 54.840 0.025 0.000 0.755 388 L CB -0.369 41.791 42.059 0.169 0.000 0.904 388 L HN 0.221 nan 8.230 nan 0.000 0.435 389 D N 0.125 120.566 120.400 0.068 0.000 2.144 389 D HA -0.135 4.498 4.640 -0.011 0.000 0.200 389 D C 2.154 178.482 176.300 0.047 0.000 0.978 389 D CA 1.245 55.305 54.000 0.099 0.000 0.833 389 D CB 0.055 40.952 40.800 0.162 0.000 0.961 389 D HN 0.198 nan 8.370 nan 0.000 0.470 390 G N 0.203 109.004 108.800 0.002 0.000 2.418 390 G HA2 -0.207 3.747 3.960 -0.011 0.000 0.217 390 G HA3 -0.207 3.747 3.960 -0.011 0.000 0.217 390 G C 1.698 176.586 174.900 -0.021 0.000 1.158 390 G CA 0.781 45.866 45.100 -0.025 0.000 0.771 390 G HN 0.343 nan 8.290 nan 0.000 0.545 391 I N 0.165 120.743 120.570 0.014 0.000 2.193 391 I HA -0.083 4.080 4.170 -0.011 0.000 0.240 391 I C 2.782 178.871 176.117 -0.047 0.000 1.084 391 I CA 1.045 62.364 61.300 0.032 0.000 1.365 391 I CB -0.165 37.891 38.000 0.094 0.000 1.064 391 I HN 0.029 nan 8.210 nan 0.000 0.410 392 K N 0.662 121.054 120.400 -0.013 0.000 2.074 392 K HA -0.150 4.163 4.320 -0.011 0.000 0.209 392 K C 1.174 177.739 176.600 -0.058 0.000 1.048 392 K CA 1.313 57.590 56.287 -0.017 0.000 0.926 392 K CB -0.233 32.285 32.500 0.030 0.000 0.713 392 K HN 0.365 nan 8.250 nan 0.000 0.444 393 N N 0.973 119.628 118.700 -0.076 0.000 2.268 393 N HA 0.024 4.757 4.740 -0.011 0.000 0.204 393 N C -0.713 174.677 175.510 -0.200 0.000 1.124 393 N CA 0.140 53.126 53.050 -0.106 0.000 0.838 393 N CB 0.643 39.087 38.487 -0.073 0.000 0.994 393 N HN 0.075 nan 8.380 nan 0.000 0.489 394 K N 0.907 121.105 120.400 -0.337 0.000 3.213 394 K HA -0.175 4.138 4.320 -0.011 0.000 0.266 394 K C -0.324 176.014 176.600 -0.438 0.000 0.911 394 K CA 0.413 56.259 56.287 -0.735 0.000 0.684 394 K CB -1.451 30.693 32.500 -0.594 0.000 1.402 394 K HN 0.371 nan 8.250 nan 0.000 0.465 395 I N 1.870 122.303 120.570 -0.228 0.000 2.598 395 I HA -0.047 4.117 4.170 -0.011 0.000 0.284 395 I C 0.971 177.106 176.117 0.030 0.000 1.140 395 I CA 0.244 61.473 61.300 -0.118 0.000 1.420 395 I CB 0.383 38.290 38.000 -0.156 0.000 1.387 395 I HN 0.084 nan 8.210 nan 0.000 0.553 396 E N 8.610 128.820 120.200 0.017 0.000 2.167 396 E HA 0.314 4.658 4.350 -0.011 0.000 0.284 396 E C -2.045 174.571 176.600 0.028 0.000 1.016 396 E CA -1.730 54.709 56.400 0.065 0.000 0.817 396 E CB 0.816 30.548 29.700 0.052 0.000 1.080 396 E HN 0.360 nan 8.360 nan 0.000 0.397 397 P HA 0.099 nan 4.420 nan 0.000 0.274 397 P C -0.155 177.211 177.300 0.110 0.000 1.237 397 P CA -0.398 62.742 63.100 0.067 0.000 0.793 397 P CB 0.951 32.674 31.700 0.039 0.000 0.977 398 Q N 0.027 119.892 119.800 0.108 0.000 2.469 398 Q HA 0.223 4.557 4.340 -0.011 0.000 0.279 398 Q C 0.398 176.447 176.000 0.082 0.000 1.097 398 Q CA -0.100 55.749 55.803 0.076 0.000 0.951 398 Q CB 0.110 28.884 28.738 0.060 0.000 1.297 398 Q HN 0.584 nan 8.270 nan 0.000 0.465 399 A N 3.766 126.581 122.820 -0.007 0.000 2.567 399 A HA 0.148 4.461 4.320 -0.011 0.000 0.240 399 A C -1.945 175.506 177.584 -0.223 0.000 1.053 399 A CA -1.036 50.937 52.037 -0.107 0.000 0.755 399 A CB -0.523 18.409 19.000 -0.112 0.000 0.978 399 A HN 0.434 nan 8.150 nan 0.000 0.507 400 P HA 0.218 nan 4.420 nan 0.000 0.269 400 P C -0.749 176.317 177.300 -0.391 0.000 1.217 400 P CA -0.037 62.627 63.100 -0.726 0.000 0.783 400 P CB 0.558 31.497 31.700 -1.268 0.000 0.898 401 V N 2.260 122.018 119.914 -0.259 0.000 2.376 401 V HA 0.149 4.263 4.120 -0.011 0.000 0.287 401 V C 0.441 176.489 176.094 -0.077 0.000 1.015 401 V CA -0.056 62.164 62.300 -0.133 0.000 0.834 401 V CB 1.299 33.078 31.823 -0.073 0.000 1.001 401 V HN 0.414 nan 8.190 nan 0.000 0.428 402 D N 2.175 122.544 120.400 -0.051 0.000 2.366 402 D HA 0.134 4.768 4.640 -0.011 0.000 0.205 402 D C 0.689 176.990 176.300 0.002 0.000 1.022 402 D CA 0.585 54.584 54.000 -0.001 0.000 0.868 402 D CB 0.561 41.380 40.800 0.031 0.000 0.953 402 D HN 0.485 nan 8.370 nan 0.000 0.514 403 K N 1.025 121.420 120.400 -0.009 0.000 2.098 403 K HA 0.197 4.511 4.320 -0.011 0.000 0.261 403 K C -0.070 176.531 176.600 0.000 0.000 0.987 403 K CA -0.781 55.505 56.287 -0.002 0.000 0.916 403 K CB 1.188 33.684 32.500 -0.007 0.000 1.039 403 K HN -0.161 nan 8.250 nan 0.000 0.455 414 A N 0.185 123.010 122.820 0.008 0.000 2.235 414 A HA 0.336 4.650 4.320 -0.011 0.000 0.208 414 A C 1.945 179.536 177.584 0.013 0.000 1.172 414 A CA 1.935 53.979 52.037 0.012 0.000 0.786 414 A CB -0.569 18.437 19.000 0.010 0.000 0.804 414 A HN 0.883 nan 8.150 nan 0.000 0.479 415 S N -0.413 115.294 115.700 0.010 0.000 2.387 415 S HA 0.069 4.533 4.470 -0.011 0.000 0.226 415 S C 0.684 175.292 174.600 0.015 0.000 1.026 415 S CA 0.335 58.541 58.200 0.009 0.000 0.972 415 S CB -0.342 62.860 63.200 0.003 0.000 0.814 415 S HN 0.482 nan 8.310 nan 0.000 0.477 416 I N 3.675 124.256 120.570 0.019 0.000 2.325 416 I HA 0.284 4.447 4.170 -0.011 0.000 0.291 416 I C -2.108 174.031 176.117 0.037 0.000 1.019 416 I CA -2.298 59.019 61.300 0.028 0.000 1.302 416 I CB 1.222 39.238 38.000 0.028 0.000 1.401 416 I HN 0.165 nan 8.210 nan 0.000 0.485 417 P HA 0.137 nan 4.420 nan 0.000 0.275 417 P C -1.180 176.158 177.300 0.065 0.000 1.228 417 P CA -0.405 62.725 63.100 0.050 0.000 0.786 417 P CB 0.772 32.502 31.700 0.050 0.000 0.927 418 Q N 0.425 120.265 119.800 0.067 0.000 2.248 418 Q HA 0.341 4.675 4.340 -0.011 0.000 0.263 418 Q C 0.171 176.229 176.000 0.097 0.000 1.007 418 Q CA -0.534 55.319 55.803 0.084 0.000 0.877 418 Q CB 1.346 30.132 28.738 0.079 0.000 1.315 418 Q HN 0.508 nan 8.270 nan 0.000 0.454 419 T N -0.965 113.663 114.554 0.124 0.000 2.918 419 T HA 0.325 4.669 4.350 -0.011 0.000 0.302 419 T C -2.239 172.544 174.700 0.137 0.000 1.045 419 T CA -1.283 60.906 62.100 0.148 0.000 1.114 419 T CB 0.018 69.001 68.868 0.192 0.000 0.965 419 T HN 0.218 nan 8.240 nan 0.000 0.540 420 P HA 0.148 nan 4.420 nan 0.000 0.270 420 P C 1.029 178.385 177.300 0.095 0.000 1.227 420 P CA -0.322 62.819 63.100 0.068 0.000 0.788 420 P CB 0.303 32.013 31.700 0.016 0.000 0.926 421 T N -3.376 111.201 114.554 0.039 0.000 3.054 421 T HA 0.167 4.511 4.350 -0.011 0.000 0.255 421 T C 0.326 175.012 174.700 -0.023 0.000 1.035 421 T CA 0.002 62.164 62.100 0.103 0.000 0.941 421 T CB -0.040 68.889 68.868 0.102 0.000 1.026 421 T HN 0.232 nan 8.240 nan 0.000 0.533 422 Q N 0.258 119.869 119.800 -0.315 0.000 2.389 422 Q HA 0.447 4.780 4.340 -0.011 0.000 0.277 422 Q C 0.339 175.848 176.000 -0.820 0.000 1.082 422 Q CA -0.717 54.820 55.803 -0.444 0.000 0.810 422 Q CB 2.511 31.137 28.738 -0.186 0.000 1.374 422 Q HN 0.128 nan 8.270 nan 0.000 0.422 423 L N 2.331 123.108 121.223 -0.744 0.000 2.083 423 L HA -0.227 4.107 4.340 -0.011 0.000 0.209 423 L C 2.026 178.763 176.870 -0.222 0.000 1.083 423 L CA 2.723 57.292 54.840 -0.452 0.000 0.752 423 L CB -0.588 41.427 42.059 -0.074 0.000 0.899 423 L HN 0.816 nan 8.230 nan 0.000 0.433 424 S N -1.403 114.198 115.700 -0.165 0.000 2.370 424 S HA -0.215 4.248 4.470 -0.011 0.000 0.226 424 S C 1.740 176.288 174.600 -0.087 0.000 1.033 424 S CA 1.260 59.402 58.200 -0.097 0.000 1.011 424 S CB -0.880 62.278 63.200 -0.071 0.000 0.852 424 S HN 0.527 nan 8.310 nan 0.000 0.457 425 D N 1.750 122.080 120.400 -0.117 0.000 2.097 425 D HA -0.089 4.545 4.640 -0.011 0.000 0.195 425 D C 2.336 178.602 176.300 -0.056 0.000 0.989 425 D CA 1.677 55.630 54.000 -0.079 0.000 0.827 425 D CB -0.742 40.009 40.800 -0.082 0.000 0.966 425 D HN 0.540 nan 8.370 nan 0.000 0.456 426 V N -0.582 119.277 119.914 -0.092 0.000 2.667 426 V HA -0.124 3.989 4.120 -0.011 0.000 0.252 426 V C 2.122 178.230 176.094 0.023 0.000 1.065 426 V CA 0.822 63.118 62.300 -0.006 0.000 1.083 426 V CB -0.410 31.442 31.823 0.048 0.000 0.692 426 V HN 0.007 nan 8.190 nan 0.000 0.468 427 I N 1.226 121.796 120.570 -0.001 0.000 2.252 427 I HA -0.125 4.039 4.170 -0.011 0.000 0.245 427 I C 2.413 178.548 176.117 0.031 0.000 1.102 427 I CA 1.813 63.126 61.300 0.021 0.000 1.385 427 I CB -1.364 36.636 38.000 0.000 0.000 1.064 427 I HN 0.341 nan 8.210 nan 0.000 0.414 428 D N 0.870 121.280 120.400 0.016 0.000 2.116 428 D HA -0.182 4.452 4.640 -0.011 0.000 0.193 428 D C 2.276 178.608 176.300 0.052 0.000 0.998 428 D CA 1.094 55.111 54.000 0.028 0.000 0.836 428 D CB -0.235 40.572 40.800 0.012 0.000 0.951 428 D HN 0.225 nan 8.370 nan 0.000 0.449 429 R N 0.186 120.717 120.500 0.051 0.000 2.092 429 R HA -0.064 4.270 4.340 -0.011 0.000 0.231 429 R C 2.362 178.731 176.300 0.115 0.000 1.119 429 R CA 0.221 56.363 56.100 0.070 0.000 0.970 429 R CB -1.015 29.320 30.300 0.059 0.000 0.864 429 R HN 0.256 nan 8.270 nan 0.000 0.440 430 L N 1.649 122.942 121.223 0.116 0.000 2.046 430 L HA -0.127 4.207 4.340 -0.011 0.000 0.208 430 L C 2.302 179.301 176.870 0.214 0.000 1.077 430 L CA 1.857 56.786 54.840 0.148 0.000 0.747 430 L CB -0.499 41.605 42.059 0.075 0.000 0.896 430 L HN 0.186 nan 8.230 nan 0.000 0.432 431 E N -0.668 119.625 120.200 0.155 0.000 2.118 431 E HA -0.239 4.105 4.350 -0.011 0.000 0.195 431 E C 1.956 178.718 176.600 0.270 0.000 0.992 431 E CA 1.176 57.687 56.400 0.186 0.000 0.804 431 E CB -0.146 29.613 29.700 0.099 0.000 0.741 431 E HN 0.634 nan 8.360 nan 0.000 0.458 432 A N 0.261 123.184 122.820 0.171 0.000 2.072 432 A HA -0.045 4.269 4.320 -0.011 0.000 0.216 432 A C 0.639 178.269 177.584 0.077 0.000 1.156 432 A CA 1.024 53.126 52.037 0.107 0.000 0.701 432 A CB 0.252 19.294 19.000 0.070 0.000 0.816 432 A HN 0.290 nan 8.150 nan 0.000 0.458 433 D N -0.958 119.522 120.400 0.134 0.000 2.472 433 D HA 0.140 4.773 4.640 -0.011 0.000 0.248 433 D C 0.043 176.476 176.300 0.223 0.000 1.271 433 D CA -0.420 53.653 54.000 0.121 0.000 0.888 433 D CB 0.018 40.906 40.800 0.147 0.000 1.337 433 D HN 0.433 nan 8.370 nan 0.000 0.526 434 H N 1.460 120.582 119.070 0.087 0.000 2.916 434 H HA 0.201 4.751 4.556 -0.011 0.000 0.262 434 H C 1.084 176.310 175.328 -0.169 0.000 1.178 434 H CA -0.114 55.879 56.048 -0.093 0.000 1.090 434 H CB 0.280 29.974 29.762 -0.113 0.000 1.657 434 H HN 0.332 nan 8.280 nan 0.000 0.601 435 E N 2.794 122.896 120.200 -0.165 0.000 2.085 435 E HA -0.256 4.088 4.350 -0.011 0.000 0.194 435 E C 1.955 178.513 176.600 -0.070 0.000 0.994 435 E CA 2.141 58.481 56.400 -0.101 0.000 0.801 435 E CB -0.787 28.890 29.700 -0.038 0.000 0.743 435 E HN 0.698 nan 8.360 nan 0.000 0.453 436 Y N -0.323 119.868 120.300 -0.180 0.000 2.403 436 Y HA -0.003 4.540 4.550 -0.011 0.000 0.291 436 Y C 1.824 177.585 175.900 -0.232 0.000 1.143 436 Y CA 0.933 58.894 58.100 -0.232 0.000 1.257 436 Y CB -0.455 37.713 38.460 -0.486 0.000 0.984 436 Y HN 0.022 nan 8.280 nan 0.000 0.550 437 L N 0.745 121.424 121.223 -0.906 0.000 2.240 437 L HA -0.062 4.272 4.340 -0.011 0.000 0.211 437 L C 2.428 179.130 176.870 -0.279 0.000 1.106 437 L CA 1.441 55.821 54.840 -0.766 0.000 0.793 437 L CB -0.604 40.754 42.059 -1.169 0.000 0.927 437 L HN 0.453 nan 8.230 nan 0.000 0.446 438 T N -4.262 110.170 114.554 -0.203 0.000 3.081 438 T HA 0.041 4.384 4.350 -0.011 0.000 0.255 438 T C 0.790 175.400 174.700 -0.151 0.000 1.113 438 T CA -0.242 61.798 62.100 -0.100 0.000 1.082 438 T CB -0.178 68.673 68.868 -0.027 0.000 0.939 438 T HN 0.030 nan 8.240 nan 0.000 0.506 439 E N 1.782 121.856 120.200 -0.211 0.000 2.558 439 E HA 0.242 4.585 4.350 -0.011 0.000 0.255 439 E C 1.448 177.726 176.600 -0.536 0.000 0.968 439 E CA 1.058 57.291 56.400 -0.278 0.000 0.939 439 E CB 0.080 29.629 29.700 -0.250 0.000 0.921 439 E HN 0.612 nan 8.360 nan 0.000 0.477 440 G N 2.967 111.592 108.800 -0.291 0.000 2.166 440 G HA2 -0.323 3.630 3.960 -0.011 0.000 0.260 440 G HA3 -0.323 3.630 3.960 -0.011 0.000 0.260 440 G C 0.930 175.742 174.900 -0.146 0.000 0.986 440 G CA 0.603 45.594 45.100 -0.181 0.000 0.683 440 G HN 1.217 nan 8.290 nan 0.000 0.527 441 G N -2.176 106.538 108.800 -0.144 0.000 2.203 441 G HA2 -0.170 3.784 3.960 -0.011 0.000 0.263 441 G HA3 -0.170 3.784 3.960 -0.011 0.000 0.263 441 G C 1.374 176.191 174.900 -0.138 0.000 1.012 441 G CA 1.196 46.233 45.100 -0.105 0.000 0.749 441 G HN 1.474 nan 8.290 nan 0.000 0.512 442 V N -0.986 118.813 119.914 -0.193 0.000 2.223 442 V HA 0.069 4.183 4.120 -0.011 0.000 0.244 442 V C 1.610 177.531 176.094 -0.287 0.000 1.045 442 V CA 1.913 64.084 62.300 -0.214 0.000 1.000 442 V CB -0.460 31.249 31.823 -0.191 0.000 0.635 442 V HN 0.355 nan 8.190 nan 0.000 0.445 443 F N 0.123 119.915 119.950 -0.263 0.000 2.399 443 F HA 0.483 5.004 4.527 -0.011 0.000 0.328 443 F C 0.682 176.375 175.800 -0.177 0.000 1.084 443 F CA -0.532 57.319 58.000 -0.248 0.000 1.053 443 F CB 1.351 40.164 39.000 -0.311 0.000 1.209 443 F HN 0.035 nan 8.300 nan 0.000 0.502 444 T N -1.519 113.050 114.554 0.026 0.000 2.925 444 T HA 0.270 4.613 4.350 -0.011 0.000 0.285 444 T C 0.778 175.499 174.700 0.035 0.000 1.021 444 T CA -0.945 61.162 62.100 0.011 0.000 1.042 444 T CB 1.302 70.157 68.868 -0.022 0.000 1.037 444 T HN 0.445 nan 8.240 nan 0.000 0.481 445 N N 1.284 120.008 118.700 0.041 0.000 2.137 445 N HA -0.164 4.569 4.740 -0.011 0.000 0.190 445 N C 1.468 176.984 175.510 0.011 0.000 1.017 445 N CA 1.873 54.946 53.050 0.038 0.000 0.859 445 N CB -0.577 37.958 38.487 0.080 0.000 1.002 445 N HN 0.944 nan 8.380 nan 0.000 0.428 446 D N 0.573 120.986 120.400 0.022 0.000 2.116 446 D HA -0.164 4.470 4.640 -0.011 0.000 0.193 446 D C 2.044 178.364 176.300 0.033 0.000 0.998 446 D CA 0.847 54.862 54.000 0.025 0.000 0.836 446 D CB -0.252 40.565 40.800 0.027 0.000 0.951 446 D HN 0.146 nan 8.370 nan 0.000 0.449 447 L N 0.027 121.270 121.223 0.033 0.000 2.046 447 L HA -0.000 4.333 4.340 -0.011 0.000 0.208 447 L C 2.276 179.234 176.870 0.147 0.000 1.077 447 L CA 1.446 56.329 54.840 0.072 0.000 0.747 447 L CB -0.472 41.605 42.059 0.031 0.000 0.896 447 L HN 0.224 nan 8.230 nan 0.000 0.432 448 I N -0.391 120.234 120.570 0.092 0.000 2.226 448 I HA -0.302 3.861 4.170 -0.011 0.000 0.245 448 I C 2.387 178.536 176.117 0.053 0.000 1.100 448 I CA 1.547 62.881 61.300 0.056 0.000 1.374 448 I CB -0.303 37.584 38.000 -0.189 0.000 1.057 448 I HN 0.339 nan 8.210 nan 0.000 0.413 449 E N -0.016 120.183 120.200 -0.001 0.000 2.110 449 E HA -0.184 4.160 4.350 -0.011 0.000 0.193 449 E C 2.121 178.764 176.600 0.073 0.000 0.988 449 E CA 1.802 58.212 56.400 0.017 0.000 0.804 449 E CB -0.069 29.634 29.700 0.005 0.000 0.745 449 E HN 0.457 nan 8.360 nan 0.000 0.458 450 T N 0.472 115.087 114.554 0.102 0.000 2.777 450 T HA -0.180 4.163 4.350 -0.011 0.000 0.266 450 T C 1.245 176.063 174.700 0.196 0.000 1.040 450 T CA 0.870 63.040 62.100 0.116 0.000 1.141 450 T CB -0.321 68.608 68.868 0.101 0.000 0.868 450 T HN 0.408 nan 8.240 nan 0.000 0.444 451 W N 1.699 123.026 121.300 0.046 0.000 2.335 451 W HA -0.115 4.539 4.660 -0.010 0.000 0.311 451 W C 1.847 178.395 176.519 0.049 0.000 1.213 451 W CA 0.985 58.361 57.345 0.051 0.000 1.274 451 W CB -0.519 28.975 29.460 0.058 0.000 1.148 451 W HN 0.245 nan 8.180 nan 0.000 0.498 452 I N 0.261 120.952 120.570 0.202 0.000 2.226 452 I HA -0.343 3.821 4.170 -0.011 0.000 0.245 452 I C 2.771 178.900 176.117 0.021 0.000 1.100 452 I CA 1.565 62.911 61.300 0.077 0.000 1.374 452 I CB -0.879 37.159 38.000 0.063 0.000 1.057 452 I HN -0.185 nan 8.210 nan 0.000 0.413 453 S N 0.302 116.027 115.700 0.043 0.000 2.353 453 S HA -0.216 4.247 4.470 -0.011 0.000 0.222 453 S C 1.947 176.548 174.600 0.002 0.000 1.035 453 S CA 1.526 59.737 58.200 0.018 0.000 1.025 453 S CB -0.405 62.812 63.200 0.028 0.000 0.902 453 S HN 0.403 nan 8.310 nan 0.000 0.440 454 F N 2.447 122.319 119.950 -0.130 0.000 2.095 454 F HA -0.170 4.350 4.527 -0.011 0.000 0.298 454 F C 2.214 177.882 175.800 -0.220 0.000 1.104 454 F CA 1.556 59.451 58.000 -0.175 0.000 1.232 454 F CB -0.116 38.751 39.000 -0.222 0.000 0.987 454 F HN 0.041 nan 8.300 nan 0.000 0.475 455 K N 0.255 120.598 120.400 -0.095 0.000 2.097 455 K HA -0.103 4.210 4.320 -0.011 0.000 0.205 455 K C 2.207 178.713 176.600 -0.157 0.000 1.050 455 K CA 1.270 57.454 56.287 -0.172 0.000 0.938 455 K CB -0.505 31.866 32.500 -0.214 0.000 0.718 455 K HN 0.340 nan 8.250 nan 0.000 0.442 456 R N 0.905 121.334 120.500 -0.119 0.000 2.066 456 R HA -0.091 4.242 4.340 -0.011 0.000 0.232 456 R C 2.195 178.422 176.300 -0.121 0.000 1.131 456 R CA 1.459 57.501 56.100 -0.097 0.000 0.955 456 R CB -0.044 30.219 30.300 -0.062 0.000 0.851 456 R HN 0.296 nan 8.270 nan 0.000 0.432 457 E N -0.473 119.634 120.200 -0.154 0.000 2.190 457 E HA -0.026 4.317 4.350 -0.011 0.000 0.191 457 E C 1.099 177.563 176.600 -0.226 0.000 0.978 457 E CA 0.758 57.060 56.400 -0.162 0.000 0.839 457 E CB 0.211 29.825 29.700 -0.143 0.000 0.787 457 E HN 0.418 nan 8.360 nan 0.000 0.473 458 N N -0.438 118.046 118.700 -0.359 0.000 2.282 458 N HA 0.043 4.777 4.740 -0.011 0.000 0.185 458 N C 1.014 176.341 175.510 -0.305 0.000 1.099 458 N CA 0.236 53.033 53.050 -0.422 0.000 0.878 458 N CB 0.594 38.586 38.487 -0.824 0.000 0.993 458 N HN 0.046 nan 8.380 nan 0.000 0.481 459 E N 0.332 120.388 120.200 -0.240 0.000 3.100 459 E HA 0.200 4.544 4.350 -0.011 0.000 0.191 459 E C 1.436 177.974 176.600 -0.105 0.000 1.097 459 E CA -0.168 56.139 56.400 -0.155 0.000 1.339 459 E CB 0.336 29.957 29.700 -0.132 0.000 1.330 459 E HN 0.025 nan 8.360 nan 0.000 0.511 460 I N 2.105 122.617 120.570 -0.097 0.000 2.099 460 I HA -0.260 3.904 4.170 -0.011 0.000 0.239 460 I C 2.716 178.798 176.117 -0.059 0.000 1.066 460 I CA 1.350 62.610 61.300 -0.067 0.000 1.324 460 I CB -0.117 37.843 38.000 -0.066 0.000 1.037 460 I HN 0.167 nan 8.210 nan 0.000 0.401 461 E N 1.071 121.229 120.200 -0.070 0.000 2.047 461 E HA -0.185 4.159 4.350 -0.011 0.000 0.191 461 E C -0.402 176.168 176.600 -0.050 0.000 0.987 461 E CA 1.553 57.919 56.400 -0.056 0.000 0.799 461 E CB -1.071 28.593 29.700 -0.060 0.000 0.752 461 E HN 0.272 nan 8.360 nan 0.000 0.449 462 P HA -0.121 nan 4.420 nan 0.000 0.218 462 P C 1.653 178.929 177.300 -0.040 0.000 1.148 462 P CA 0.959 64.025 63.100 -0.056 0.000 0.822 462 P CB 0.038 31.690 31.700 -0.080 0.000 0.784 463 V N -0.545 119.345 119.914 -0.040 0.000 2.323 463 V HA -0.214 3.899 4.120 -0.011 0.000 0.244 463 V C 2.138 178.236 176.094 0.006 0.000 1.041 463 V CA 1.978 64.266 62.300 -0.021 0.000 1.025 463 V CB -1.462 30.348 31.823 -0.021 0.000 0.656 463 V HN 0.083 nan 8.190 nan 0.000 0.451 464 N N 0.375 119.075 118.700 -0.001 0.000 2.137 464 N HA -0.193 4.540 4.740 -0.011 0.000 0.190 464 N C 1.619 177.139 175.510 0.017 0.000 1.017 464 N CA 1.963 55.019 53.050 0.010 0.000 0.859 464 N CB -0.267 38.217 38.487 -0.006 0.000 1.002 464 N HN 0.720 nan 8.380 nan 0.000 0.428 465 I N -2.705 117.870 120.570 0.009 0.000 3.428 465 I HA 0.111 4.275 4.170 -0.011 0.000 0.286 465 I C -0.144 175.993 176.117 0.034 0.000 1.287 465 I CA 0.314 61.623 61.300 0.014 0.000 1.396 465 I CB 0.104 38.105 38.000 0.002 0.000 1.062 465 I HN -0.098 nan 8.210 nan 0.000 0.471 466 R N 2.638 123.164 120.500 0.043 0.000 2.229 466 R HA 0.446 4.779 4.340 -0.011 0.000 0.328 466 R C -2.346 174.022 176.300 0.112 0.000 1.009 466 R CA -1.812 54.328 56.100 0.066 0.000 0.864 466 R CB 0.531 30.855 30.300 0.039 0.000 1.085 466 R HN 0.031 nan 8.270 nan 0.000 0.453 467 P HA -0.117 nan 4.420 nan 0.000 0.262 467 P C -0.765 176.714 177.300 0.298 0.000 1.182 467 P CA 0.324 63.573 63.100 0.247 0.000 0.761 467 P CB 0.402 32.317 31.700 0.359 0.000 0.795 468 H N 5.413 124.610 119.070 0.212 0.000 2.610 468 H HA 0.134 4.684 4.556 -0.010 0.000 0.336 468 H C -1.609 173.900 175.328 0.301 0.000 1.087 468 H CA -1.992 54.176 56.048 0.200 0.000 1.405 468 H CB 0.987 30.841 29.762 0.153 0.000 1.460 468 H HN 0.240 nan 8.280 nan 0.000 0.538 469 P HA -0.205 nan 4.420 nan 0.000 0.217 469 P C 1.065 178.660 177.300 0.491 0.000 1.151 469 P CA 1.304 64.598 63.100 0.323 0.000 0.849 469 P CB -0.148 31.620 31.700 0.113 0.000 0.787 470 Y N 0.676 121.279 120.300 0.505 0.000 2.497 470 Y HA -0.116 4.427 4.550 -0.011 0.000 0.292 470 Y C 1.951 177.898 175.900 0.078 0.000 1.137 470 Y CA 1.191 59.408 58.100 0.195 0.000 1.285 470 Y CB -0.493 37.978 38.460 0.018 0.000 0.991 470 Y HN 0.050 nan 8.280 nan 0.000 0.556 471 E N -0.991 119.337 120.200 0.214 0.000 2.204 471 E HA -0.196 4.148 4.350 -0.011 0.000 0.194 471 E C 1.674 178.226 176.600 -0.080 0.000 0.989 471 E CA 1.139 57.571 56.400 0.054 0.000 0.824 471 E CB -0.311 29.506 29.700 0.195 0.000 0.756 471 E HN 0.489 nan 8.360 nan 0.000 0.477 472 F N 0.778 120.754 119.950 0.043 0.000 2.206 472 F HA -0.104 4.418 4.527 -0.008 0.000 0.298 472 F C 2.428 178.190 175.800 -0.064 0.000 1.090 472 F CA 0.853 58.887 58.000 0.057 0.000 1.323 472 F CB -0.231 38.809 39.000 0.067 0.000 1.028 472 F HN 0.017 nan 8.300 nan 0.000 0.492 473 A N 0.063 122.830 122.820 -0.087 0.000 1.898 473 A HA -0.101 4.212 4.320 -0.011 0.000 0.216 473 A C 2.166 179.524 177.584 -0.378 0.000 1.181 473 A CA 1.304 53.173 52.037 -0.279 0.000 0.620 473 A CB -0.942 17.726 19.000 -0.553 0.000 0.819 473 A HN 0.389 nan 8.150 nan 0.000 0.442 474 L N -2.716 118.145 121.223 -0.603 0.000 2.179 474 L HA -0.062 4.271 4.340 -0.011 0.000 0.208 474 L C 1.600 178.116 176.870 -0.591 0.000 1.096 474 L CA 0.997 55.370 54.840 -0.779 0.000 0.779 474 L CB -0.086 41.148 42.059 -1.374 0.000 0.922 474 L HN 0.535 nan 8.230 nan 0.000 0.443 475 Y N -4.408 115.835 120.300 -0.096 0.000 2.540 475 Y HA 0.060 4.603 4.550 -0.011 0.000 0.257 475 Y C 1.677 177.527 175.900 -0.084 0.000 1.090 475 Y CA -1.337 56.702 58.100 -0.102 0.000 1.242 475 Y CB -0.578 37.789 38.460 -0.155 0.000 1.325 475 Y HN -0.055 nan 8.280 nan 0.000 0.544 476 Y N 2.741 123.033 120.300 -0.013 0.000 2.193 476 Y HA -0.255 4.289 4.550 -0.010 0.000 0.285 476 Y C 1.585 177.497 175.900 0.020 0.000 1.166 476 Y CA 2.252 60.355 58.100 0.005 0.000 1.181 476 Y CB 0.106 38.619 38.460 0.089 0.000 0.976 476 Y HN 0.231 nan 8.280 nan 0.000 0.520 477 D N -0.155 120.320 120.400 0.124 0.000 2.388 477 D HA 0.059 4.692 4.640 -0.011 0.000 0.221 477 D C 0.540 176.848 176.300 0.014 0.000 1.133 477 D CA 0.420 54.461 54.000 0.068 0.000 0.831 477 D CB -1.269 39.612 40.800 0.135 0.000 0.962 477 D HN 0.208 nan 8.370 nan 0.000 0.502 478 V N 0.000 119.915 119.914 0.002 0.000 2.409 478 V HA 0.000 4.114 4.120 -0.011 0.000 0.244 478 V CA 0.000 62.302 62.300 0.003 0.000 1.235 478 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556