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_L 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 0.000 176.550 176.600 -0.083 0.000 0.988 4 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 4 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 5 T N -1.119 113.365 114.554 -0.116 0.000 2.952 5 T HA 0.425 4.756 4.350 -0.030 0.000 0.286 5 T C -2.116 172.390 174.700 -0.324 0.000 1.024 5 T CA -2.096 59.900 62.100 -0.174 0.000 1.029 5 T CB 1.715 70.501 68.868 -0.137 0.000 1.094 5 T HN 0.081 nan 8.240 nan 0.000 0.515 6 P HA -0.145 nan 4.420 nan 0.000 0.216 6 P C 1.173 178.053 177.300 -0.700 0.000 1.157 6 P CA 1.216 63.652 63.100 -1.107 0.000 0.880 6 P CB -0.007 30.937 31.700 -1.259 0.000 0.791 7 D N -0.828 119.422 120.400 -0.250 0.000 2.144 7 D HA -0.156 4.466 4.640 -0.030 0.000 0.199 7 D C 1.472 177.754 176.300 -0.030 0.000 0.984 7 D CA 1.065 55.069 54.000 0.007 0.000 0.834 7 D CB -0.563 40.251 40.800 0.024 0.000 0.955 7 D HN 0.217 nan 8.370 nan 0.000 0.465 8 D N 0.451 120.790 120.400 -0.102 0.000 2.123 8 D HA -0.120 4.502 4.640 -0.030 0.000 0.196 8 D C 2.319 178.579 176.300 -0.068 0.000 0.992 8 D CA 0.563 54.520 54.000 -0.072 0.000 0.833 8 D CB -0.193 40.556 40.800 -0.085 0.000 0.954 8 D HN 0.123 nan 8.370 nan 0.000 0.455 9 V N 0.815 120.635 119.914 -0.158 0.000 2.307 9 V HA -0.213 3.889 4.120 -0.030 0.000 0.245 9 V C 2.229 178.326 176.094 0.006 0.000 1.045 9 V CA 1.208 63.446 62.300 -0.103 0.000 1.024 9 V CB -0.620 31.147 31.823 -0.093 0.000 0.651 9 V HN 0.020 nan 8.190 nan 0.000 0.449 10 F N 0.765 120.791 119.950 0.126 0.000 2.171 10 F HA -0.126 4.382 4.527 -0.030 0.000 0.300 10 F C 2.375 178.219 175.800 0.073 0.000 1.090 10 F CA 1.681 59.755 58.000 0.123 0.000 1.293 10 F CB -0.716 38.304 39.000 0.035 0.000 1.013 10 F HN 0.083 nan 8.300 nan 0.000 0.486 11 K N 0.384 120.902 120.400 0.197 0.000 2.057 11 K HA -0.187 4.115 4.320 -0.030 0.000 0.206 11 K C 2.166 178.813 176.600 0.079 0.000 1.050 11 K CA 1.094 57.447 56.287 0.110 0.000 0.935 11 K CB -0.454 32.082 32.500 0.061 0.000 0.715 11 K HN 0.198 nan 8.250 nan 0.000 0.439 12 L N 1.192 122.450 121.223 0.060 0.000 2.012 12 L HA -0.139 4.183 4.340 -0.030 0.000 0.210 12 L C 2.234 179.137 176.870 0.054 0.000 1.073 12 L CA 2.165 57.026 54.840 0.035 0.000 0.748 12 L CB -0.778 41.285 42.059 0.006 0.000 0.891 12 L HN 0.241 nan 8.230 nan 0.000 0.431 13 A N -0.849 122.033 122.820 0.104 0.000 1.883 13 A HA -0.274 4.028 4.320 -0.030 0.000 0.217 13 A C 2.480 180.122 177.584 0.096 0.000 1.186 13 A CA 2.129 54.236 52.037 0.118 0.000 0.624 13 A CB -0.597 18.548 19.000 0.242 0.000 0.822 13 A HN 0.493 nan 8.150 nan 0.000 0.444 14 K N -0.797 119.670 120.400 0.111 0.000 2.031 14 K HA -0.146 4.156 4.320 -0.030 0.000 0.205 14 K C 1.462 178.087 176.600 0.043 0.000 1.049 14 K CA 1.414 57.745 56.287 0.074 0.000 0.939 14 K CB -0.160 32.385 32.500 0.075 0.000 0.717 14 K HN 0.355 nan 8.250 nan 0.000 0.438 15 D N 0.888 121.311 120.400 0.039 0.000 2.123 15 D HA -0.146 4.476 4.640 -0.030 0.000 0.196 15 D C 1.482 177.789 176.300 0.012 0.000 0.992 15 D CA 1.099 55.111 54.000 0.021 0.000 0.833 15 D CB 0.030 40.840 40.800 0.016 0.000 0.954 15 D HN 0.220 nan 8.370 nan 0.000 0.455 16 E N 0.222 120.429 120.200 0.012 0.000 2.489 16 E HA 0.013 4.345 4.350 -0.030 0.000 0.193 16 E C 0.118 176.717 176.600 -0.002 0.000 1.057 16 E CA -0.009 56.391 56.400 0.001 0.000 0.866 16 E CB 0.267 29.965 29.700 -0.005 0.000 0.916 16 E HN 0.267 nan 8.360 nan 0.000 0.500 17 K N 0.301 120.703 120.400 0.004 0.000 3.150 17 K HA -0.142 4.159 4.320 -0.030 0.000 0.267 17 K C -0.461 176.125 176.600 -0.024 0.000 1.028 17 K CA 0.032 56.315 56.287 -0.006 0.000 0.753 17 K CB -1.598 30.895 32.500 -0.011 0.000 1.288 17 K HN -0.061 nan 8.250 nan 0.000 0.473 18 V N 1.206 121.111 119.914 -0.015 0.000 2.599 18 V HA -0.091 4.011 4.120 -0.030 0.000 0.300 18 V C 1.765 177.806 176.094 -0.087 0.000 1.034 18 V CA 0.833 63.112 62.300 -0.036 0.000 1.115 18 V CB 1.395 33.212 31.823 -0.011 0.000 0.934 18 V HN 0.428 nan 8.190 nan 0.000 0.485 19 E N 2.971 123.063 120.200 -0.181 0.000 2.201 19 E HA 0.079 4.411 4.350 -0.030 0.000 0.193 19 E C -0.557 175.682 176.600 -0.602 0.000 0.957 19 E CA 0.324 56.466 56.400 -0.430 0.000 0.858 19 E CB 0.443 29.798 29.700 -0.575 0.000 0.816 19 E HN 0.704 nan 8.360 nan 0.000 0.475 20 Y N -0.827 119.478 120.300 0.009 0.000 2.545 20 Y HA 0.452 4.984 4.550 -0.030 0.000 0.348 20 Y C -0.568 175.297 175.900 -0.058 0.000 1.002 20 Y CA -1.180 56.916 58.100 -0.006 0.000 1.039 20 Y CB 1.901 40.363 38.460 0.003 0.000 1.271 20 Y HN -0.335 nan 8.280 nan 0.000 0.467 21 V N 1.837 121.804 119.914 0.089 0.000 2.448 21 V HA 0.272 4.374 4.120 -0.030 0.000 0.295 21 V C -1.014 175.015 176.094 -0.109 0.000 1.025 21 V CA -0.818 61.417 62.300 -0.108 0.000 0.859 21 V CB 1.658 33.292 31.823 -0.315 0.000 0.988 21 V HN 0.685 nan 8.190 nan 0.000 0.431 22 D N 3.430 123.755 120.400 -0.125 0.000 2.313 22 D HA 0.372 4.994 4.640 -0.030 0.000 0.239 22 D C -0.393 175.765 176.300 -0.238 0.000 1.142 22 D CA -0.044 53.866 54.000 -0.150 0.000 0.847 22 D CB 1.552 42.311 40.800 -0.068 0.000 1.082 22 D HN 0.286 nan 8.370 nan 0.000 0.480 23 V N 5.824 125.430 119.914 -0.513 0.000 2.372 23 V HA 0.306 4.408 4.120 -0.030 0.000 0.261 23 V C 0.603 176.394 176.094 -0.505 0.000 1.055 23 V CA -0.304 61.530 62.300 -0.778 0.000 0.930 23 V CB 0.247 31.059 31.823 -1.685 0.000 1.031 23 V HN 0.404 nan 8.190 nan 0.000 0.479 24 R N 5.186 125.598 120.500 -0.147 0.000 2.532 24 R HA 0.795 5.117 4.340 -0.030 0.000 0.295 24 R C -0.917 175.441 176.300 0.098 0.000 0.968 24 R CA -0.436 55.605 56.100 -0.098 0.000 0.916 24 R CB 2.015 32.227 30.300 -0.146 0.000 1.124 24 R HN 0.696 nan 8.270 nan 0.000 0.463 25 F N -1.642 118.242 119.950 -0.110 0.000 2.631 25 F HA 0.520 5.029 4.527 -0.030 0.000 0.308 25 F C -0.843 174.917 175.800 -0.067 0.000 1.097 25 F CA -1.412 56.536 58.000 -0.087 0.000 0.952 25 F CB 0.836 39.799 39.000 -0.061 0.000 1.307 25 F HN 0.399 nan 8.300 nan 0.000 0.450 26 C N 3.433 122.732 119.300 -0.001 0.000 2.369 26 C HA 0.527 4.969 4.460 -0.030 0.000 0.358 26 C C -0.114 174.905 174.990 0.048 0.000 1.274 26 C CA -0.338 58.658 59.018 -0.036 0.000 1.935 26 C CB -0.477 27.227 27.740 -0.059 0.000 2.431 26 C HN 0.950 nan 8.230 nan 0.000 0.545 27 D N 3.676 124.090 120.400 0.024 0.000 2.451 27 D HA 0.086 4.708 4.640 -0.030 0.000 0.259 27 D C 0.921 177.276 176.300 0.090 0.000 1.201 27 D CA -0.671 53.380 54.000 0.085 0.000 1.028 27 D CB 0.355 41.192 40.800 0.062 0.000 1.095 27 D HN 0.355 nan 8.370 nan 0.000 0.539 28 L N 0.339 121.614 121.223 0.086 0.000 1.976 28 L HA -0.024 4.298 4.340 -0.030 0.000 0.209 28 L C -0.873 176.108 176.870 0.186 0.000 1.071 28 L CA 1.808 56.722 54.840 0.122 0.000 0.746 28 L CB -1.548 40.538 42.059 0.046 0.000 0.890 28 L HN 0.470 nan 8.230 nan 0.000 0.432 29 P HA -0.013 nan 4.420 nan 0.000 0.222 29 P C 0.699 178.090 177.300 0.153 0.000 1.147 29 P CA 1.883 65.008 63.100 0.043 0.000 0.790 29 P CB 0.012 31.682 31.700 -0.050 0.000 0.780 30 G N -1.651 107.220 108.800 0.118 0.000 2.173 30 G HA2 -0.100 3.841 3.960 -0.030 0.000 0.142 30 G HA3 -0.100 3.841 3.960 -0.030 0.000 0.142 30 G C -0.172 174.760 174.900 0.053 0.000 1.019 30 G CA -0.555 44.611 45.100 0.110 0.000 0.699 30 G HN 0.137 nan 8.290 nan 0.000 0.495 31 I N 2.231 122.817 120.570 0.027 0.000 2.365 31 I HA 0.417 4.569 4.170 -0.030 0.000 0.291 31 I C 0.754 176.833 176.117 -0.062 0.000 1.004 31 I CA -0.644 60.647 61.300 -0.016 0.000 1.311 31 I CB 1.129 39.121 38.000 -0.014 0.000 1.401 31 I HN -0.021 nan 8.210 nan 0.000 0.491 32 M N 5.621 125.162 119.600 -0.098 0.000 2.219 32 M HA 0.174 4.636 4.480 -0.030 0.000 0.353 32 M C 0.193 176.326 176.300 -0.279 0.000 1.304 32 M CA -0.008 55.179 55.300 -0.188 0.000 1.115 32 M CB 0.314 32.800 32.600 -0.191 0.000 1.664 32 M HN 0.436 nan 8.290 nan 0.000 0.459 33 Q N 2.696 122.198 119.800 -0.496 0.000 2.215 33 Q HA 0.613 4.935 4.340 -0.030 0.000 0.256 33 Q C -0.575 175.096 176.000 -0.549 0.000 0.972 33 Q CA -0.453 54.988 55.803 -0.603 0.000 0.889 33 Q CB 2.098 30.166 28.738 -1.117 0.000 1.281 33 Q HN 0.895 nan 8.270 nan 0.000 0.456 34 H N -1.638 117.167 119.070 -0.441 0.000 3.042 34 H HA 0.734 5.271 4.556 -0.031 0.000 0.346 34 H C -1.293 173.973 175.328 -0.103 0.000 1.294 34 H CA -1.014 54.844 56.048 -0.315 0.000 1.141 34 H CB 1.216 30.806 29.762 -0.286 0.000 1.872 34 H HN 0.510 nan 8.280 nan 0.000 0.541 35 F N -0.928 118.802 119.950 -0.367 0.000 2.664 35 F HA 0.811 5.319 4.527 -0.031 0.000 0.317 35 F C -1.490 174.124 175.800 -0.310 0.000 1.108 35 F CA -1.017 56.709 58.000 -0.457 0.000 0.957 35 F CB 1.896 40.596 39.000 -0.500 0.000 1.365 35 F HN 0.638 nan 8.300 nan 0.000 0.475 36 T N 2.643 117.159 114.554 -0.063 0.000 2.863 36 T HA 0.723 5.055 4.350 -0.030 0.000 0.285 36 T C -0.592 174.121 174.700 0.022 0.000 1.009 36 T CA -0.546 61.492 62.100 -0.103 0.000 0.989 36 T CB 1.665 70.442 68.868 -0.151 0.000 1.004 36 T HN 0.803 nan 8.240 nan 0.000 0.455 37 I N 0.012 120.605 120.570 0.037 0.000 2.785 37 I HA 0.748 4.900 4.170 -0.030 0.000 0.302 37 I C -2.857 173.397 176.117 0.228 0.000 1.069 37 I CA -3.345 58.034 61.300 0.132 0.000 1.045 37 I CB 2.368 40.460 38.000 0.153 0.000 1.236 37 I HN 0.290 nan 8.210 nan 0.000 0.429 38 P HA 0.104 nan 4.420 nan 0.000 0.271 38 P C 0.456 177.887 177.300 0.219 0.000 1.218 38 P CA -0.110 63.189 63.100 0.331 0.000 0.780 38 P CB 1.378 33.222 31.700 0.240 0.000 0.901 39 A N 3.398 126.304 122.820 0.143 0.000 1.908 39 A HA -0.208 4.094 4.320 -0.030 0.000 0.218 39 A C 2.173 179.875 177.584 0.197 0.000 1.181 39 A CA 2.412 54.538 52.037 0.148 0.000 0.627 39 A CB -1.812 17.223 19.000 0.058 0.000 0.818 39 A HN 0.664 nan 8.150 nan 0.000 0.445 40 S N -0.516 115.260 115.700 0.127 0.000 2.493 40 S HA 0.141 4.592 4.470 -0.030 0.000 0.243 40 S C 1.413 176.088 174.600 0.124 0.000 0.991 40 S CA 1.114 59.377 58.200 0.106 0.000 0.957 40 S CB -0.386 62.854 63.200 0.067 0.000 0.756 40 S HN 1.030 nan 8.310 nan 0.000 0.521 41 A N -0.117 122.808 122.820 0.175 0.000 2.430 41 A HA 0.509 4.811 4.320 -0.030 0.000 0.243 41 A C 0.142 177.879 177.584 0.256 0.000 1.254 41 A CA -0.529 51.612 52.037 0.173 0.000 0.914 41 A CB -0.244 18.853 19.000 0.161 0.000 0.998 41 A HN 0.500 nan 8.150 nan 0.000 0.515 42 F N 2.620 122.654 119.950 0.141 0.000 2.303 42 F HA 0.482 4.991 4.527 -0.030 0.000 0.368 42 F C -0.334 175.635 175.800 0.281 0.000 1.105 42 F CA -1.579 56.554 58.000 0.221 0.000 1.153 42 F CB 0.196 39.337 39.000 0.235 0.000 1.362 42 F HN 0.373 nan 8.300 nan 0.000 0.511 43 D N 2.849 123.177 120.400 -0.121 0.000 2.837 43 D HA 0.288 4.910 4.640 -0.030 0.000 0.294 43 D C 0.640 176.903 176.300 -0.061 0.000 1.158 43 D CA -0.656 53.203 54.000 -0.235 0.000 1.073 43 D CB 0.674 41.374 40.800 -0.166 0.000 1.419 43 D HN 0.183 nan 8.370 nan 0.000 0.584 44 K N -0.337 119.996 120.400 -0.112 0.000 2.097 44 K HA -0.103 4.199 4.320 -0.030 0.000 0.206 44 K C 1.891 178.583 176.600 0.155 0.000 1.049 44 K CA 1.630 57.991 56.287 0.123 0.000 0.933 44 K CB -0.319 32.178 32.500 -0.005 0.000 0.717 44 K HN 0.506 nan 8.250 nan 0.000 0.442 45 S N 0.588 116.326 115.700 0.064 0.000 2.469 45 S HA -0.080 4.372 4.470 -0.030 0.000 0.238 45 S C 1.988 176.635 174.600 0.079 0.000 0.998 45 S CA 0.879 59.117 58.200 0.063 0.000 0.957 45 S CB -0.428 62.793 63.200 0.035 0.000 0.764 45 S HN 0.002 nan 8.310 nan 0.000 0.514 46 V N 0.483 120.444 119.914 0.079 0.000 2.323 46 V HA -0.023 4.079 4.120 -0.030 0.000 0.244 46 V C 2.132 178.210 176.094 -0.028 0.000 1.041 46 V CA 1.631 63.957 62.300 0.042 0.000 1.025 46 V CB -0.978 30.845 31.823 -0.001 0.000 0.656 46 V HN 0.475 nan 8.190 nan 0.000 0.451 47 F N 0.549 120.515 119.950 0.027 0.000 2.186 47 F HA -0.101 4.408 4.527 -0.030 0.000 0.299 47 F C 2.278 178.085 175.800 0.011 0.000 1.090 47 F CA 1.523 59.529 58.000 0.010 0.000 1.307 47 F CB -0.322 38.670 39.000 -0.014 0.000 1.019 47 F HN 0.212 nan 8.300 nan 0.000 0.489 48 D N -0.242 120.268 120.400 0.182 0.000 2.144 48 D HA -0.087 4.535 4.640 -0.030 0.000 0.207 48 D C 1.537 177.863 176.300 0.044 0.000 0.970 48 D CA 1.374 55.431 54.000 0.094 0.000 0.853 48 D CB -0.351 40.494 40.800 0.074 0.000 1.007 48 D HN 0.236 nan 8.370 nan 0.000 0.469 49 D N -0.395 120.031 120.400 0.044 0.000 2.338 49 D HA 0.252 4.874 4.640 -0.030 0.000 0.208 49 D C 1.395 177.708 176.300 0.020 0.000 0.997 49 D CA 0.849 54.862 54.000 0.020 0.000 0.880 49 D CB 0.795 41.609 40.800 0.024 0.000 0.980 49 D HN 0.256 nan 8.370 nan 0.000 0.509 50 G N 0.380 109.210 108.800 0.049 0.000 2.728 50 G HA2 -0.162 3.779 3.960 -0.030 0.000 0.294 50 G HA3 -0.162 3.779 3.960 -0.030 0.000 0.294 50 G C -0.999 173.959 174.900 0.096 0.000 1.342 50 G CA -0.691 44.461 45.100 0.086 0.000 0.866 50 G HN 0.171 nan 8.290 nan 0.000 0.534 51 L N 0.399 121.691 121.223 0.115 0.000 2.322 51 L HA 0.712 5.033 4.340 -0.030 0.000 0.281 51 L C 0.925 177.835 176.870 0.066 0.000 1.014 51 L CA -0.584 54.314 54.840 0.097 0.000 0.815 51 L CB 1.836 43.958 42.059 0.105 0.000 1.247 51 L HN 1.168 nan 8.230 nan 0.000 0.421 52 A N 3.243 126.090 122.820 0.046 0.000 2.363 52 A HA 0.677 4.979 4.320 -0.030 0.000 0.270 52 A C -1.094 176.520 177.584 0.050 0.000 1.121 52 A CA 0.018 52.058 52.037 0.005 0.000 0.800 52 A CB 0.457 19.438 19.000 -0.033 0.000 1.052 52 A HN 0.526 nan 8.150 nan 0.000 0.493 53 F N 0.778 120.591 119.950 -0.227 0.000 2.628 53 F HA 0.353 4.862 4.527 -0.031 0.000 0.309 53 F C -0.459 175.169 175.800 -0.286 0.000 1.108 53 F CA -1.018 56.782 58.000 -0.334 0.000 0.971 53 F CB 1.595 40.332 39.000 -0.438 0.000 1.279 53 F HN 0.723 nan 8.300 nan 0.000 0.441 54 D N 2.431 122.264 120.400 -0.946 0.000 2.586 54 D HA 0.229 4.851 4.640 -0.030 0.000 0.234 54 D C 1.178 177.191 176.300 -0.479 0.000 1.132 54 D CA 1.397 55.000 54.000 -0.662 0.000 0.860 54 D CB 1.122 41.494 40.800 -0.714 0.000 1.159 54 D HN 0.754 nan 8.370 nan 0.000 0.490 55 G N 2.169 110.773 108.800 -0.328 0.000 2.985 55 G HA2 -0.103 3.839 3.960 -0.030 0.000 0.209 55 G HA3 -0.103 3.839 3.960 -0.030 0.000 0.209 55 G C 1.224 175.942 174.900 -0.304 0.000 1.165 55 G CA 0.269 45.192 45.100 -0.295 0.000 0.776 55 G HN 0.485 nan 8.290 nan 0.000 0.541 56 S N -0.113 115.423 115.700 -0.273 0.000 2.486 56 S HA 0.038 4.490 4.470 -0.030 0.000 0.220 56 S C 2.440 176.926 174.600 -0.191 0.000 1.011 56 S CA 1.166 59.208 58.200 -0.264 0.000 0.921 56 S CB 0.006 63.094 63.200 -0.187 0.000 0.785 56 S HN 0.254 nan 8.310 nan 0.000 0.517 57 S N 1.584 117.184 115.700 -0.167 0.000 2.377 57 S HA 0.165 4.617 4.470 -0.030 0.000 0.223 57 S C 1.673 176.375 174.600 0.169 0.000 1.030 57 S CA 0.879 59.072 58.200 -0.012 0.000 0.970 57 S CB -0.338 62.793 63.200 -0.114 0.000 0.830 57 S HN 0.497 nan 8.310 nan 0.000 0.473 58 I N 1.267 121.878 120.570 0.069 0.000 2.394 58 I HA -0.110 4.042 4.170 -0.030 0.000 0.251 58 I C 2.524 178.670 176.117 0.049 0.000 1.136 58 I CA 1.055 62.360 61.300 0.008 0.000 1.425 58 I CB -0.151 37.687 38.000 -0.269 0.000 1.079 58 I HN 0.167 nan 8.210 nan 0.000 0.425 59 R N 0.235 120.659 120.500 -0.127 0.000 2.210 59 R HA 0.086 4.408 4.340 -0.030 0.000 0.203 59 R C 1.687 177.923 176.300 -0.107 0.000 1.010 59 R CA 0.784 56.762 56.100 -0.204 0.000 1.008 59 R CB 0.088 30.006 30.300 -0.637 0.000 0.923 59 R HN 0.478 nan 8.270 nan 0.000 0.469 60 G N 0.900 109.672 108.800 -0.046 0.000 2.225 60 G HA2 -0.305 3.636 3.960 -0.030 0.000 0.254 60 G HA3 -0.305 3.636 3.960 -0.030 0.000 0.254 60 G C 0.127 175.122 174.900 0.157 0.000 0.988 60 G CA 0.603 45.761 45.100 0.097 0.000 0.625 60 G HN 0.389 nan 8.290 nan 0.000 0.527 61 F N -0.678 119.330 119.950 0.098 0.000 2.611 61 F HA 0.940 5.449 4.527 -0.031 0.000 0.324 61 F C -0.037 175.793 175.800 0.051 0.000 1.061 61 F CA -1.688 56.362 58.000 0.082 0.000 0.954 61 F CB 0.897 39.956 39.000 0.098 0.000 1.301 61 F HN 0.072 nan 8.300 nan 0.000 0.482 68 D N 2.407 122.701 120.400 -0.176 0.000 2.350 68 D HA 0.599 5.221 4.640 -0.030 0.000 0.249 68 D C -0.373 175.759 176.300 -0.280 0.000 1.119 68 D CA 0.461 54.323 54.000 -0.231 0.000 0.886 68 D CB 0.661 41.337 40.800 -0.206 0.000 1.195 68 D HN 0.244 nan 8.370 nan 0.000 0.437 69 M N 2.120 121.569 119.600 -0.252 0.000 2.598 69 M HA 0.426 4.887 4.480 -0.030 0.000 0.317 69 M C -0.972 175.238 176.300 -0.150 0.000 1.179 69 M CA -1.036 54.122 55.300 -0.237 0.000 0.936 69 M CB 1.644 34.075 32.600 -0.282 0.000 1.713 69 M HN 0.267 nan 8.290 nan 0.000 0.460 70 L N 2.673 123.836 121.223 -0.100 0.000 2.322 70 L HA 0.636 4.958 4.340 -0.030 0.000 0.281 70 L C -1.567 175.344 176.870 0.067 0.000 1.014 70 L CA -0.197 54.631 54.840 -0.020 0.000 0.815 70 L CB 1.121 43.167 42.059 -0.020 0.000 1.247 70 L HN 0.609 nan 8.230 nan 0.000 0.421 71 L N 6.156 127.431 121.223 0.088 0.000 2.313 71 L HA 0.538 4.860 4.340 -0.030 0.000 0.283 71 L C -0.923 176.196 176.870 0.415 0.000 1.013 71 L CA -0.482 54.475 54.840 0.196 0.000 0.816 71 L CB 1.619 43.647 42.059 -0.052 0.000 1.236 71 L HN 0.503 nan 8.230 nan 0.000 0.419 72 L N 5.560 127.080 121.223 0.496 0.000 2.333 72 L HA 0.550 4.872 4.340 -0.030 0.000 0.280 72 L C -2.227 174.661 176.870 0.030 0.000 1.004 72 L CA -1.764 53.253 54.840 0.295 0.000 0.820 72 L CB 2.388 44.562 42.059 0.190 0.000 1.247 72 L HN 0.326 nan 8.230 nan 0.000 0.416 73 P HA 0.065 nan 4.420 nan 0.000 0.278 73 P C -1.303 175.742 177.300 -0.424 0.000 1.238 73 P CA -0.314 62.041 63.100 -1.241 0.000 0.794 73 P CB 1.193 31.989 31.700 -1.506 0.000 0.955 74 D N 3.809 123.983 120.400 -0.377 0.000 2.443 74 D HA 0.152 4.773 4.640 -0.030 0.000 0.221 74 D C -1.384 174.892 176.300 -0.040 0.000 1.097 74 D CA -2.560 51.419 54.000 -0.035 0.000 0.865 74 D CB 0.880 41.642 40.800 -0.064 0.000 1.034 74 D HN 0.125 nan 8.370 nan 0.000 0.511 75 P HA -0.175 nan 4.420 nan 0.000 0.219 75 P C 1.047 178.317 177.300 -0.050 0.000 1.146 75 P CA 0.781 63.937 63.100 0.093 0.000 0.808 75 P CB 0.580 32.327 31.700 0.080 0.000 0.779 76 E N 0.469 120.608 120.200 -0.102 0.000 2.265 76 E HA -0.123 4.209 4.350 -0.030 0.000 0.196 76 E C 1.629 178.068 176.600 -0.269 0.000 0.996 76 E CA 1.594 57.841 56.400 -0.255 0.000 0.832 76 E CB -0.933 28.436 29.700 -0.551 0.000 0.756 76 E HN 0.297 nan 8.360 nan 0.000 0.491 77 T N -2.660 111.774 114.554 -0.201 0.000 3.107 77 T HA 0.413 4.745 4.350 -0.030 0.000 0.249 77 T C 0.665 175.273 174.700 -0.152 0.000 1.096 77 T CA 0.072 62.067 62.100 -0.175 0.000 1.012 77 T CB 0.135 68.920 68.868 -0.138 0.000 0.977 77 T HN 0.177 nan 8.240 nan 0.000 0.527 78 A N 2.402 125.139 122.820 -0.138 0.000 2.454 78 A HA 0.630 4.931 4.320 -0.030 0.000 0.260 78 A C 0.199 177.715 177.584 -0.112 0.000 1.106 78 A CA -0.445 51.520 52.037 -0.120 0.000 0.780 78 A CB 0.160 19.108 19.000 -0.088 0.000 1.044 78 A HN 0.412 nan 8.150 nan 0.000 0.498 79 R N 2.142 122.580 120.500 -0.103 0.000 2.668 79 R HA 0.325 4.646 4.340 -0.030 0.000 0.272 79 R C -1.191 175.069 176.300 -0.067 0.000 1.019 79 R CA -0.923 55.128 56.100 -0.082 0.000 0.894 79 R CB 1.092 31.348 30.300 -0.073 0.000 1.228 79 R HN 0.601 nan 8.270 nan 0.000 0.460 80 I N 2.040 122.577 120.570 -0.054 0.000 2.533 80 I HA 0.007 4.159 4.170 -0.030 0.000 0.284 80 I C 0.828 176.920 176.117 -0.042 0.000 1.109 80 I CA -0.071 61.201 61.300 -0.046 0.000 1.412 80 I CB 0.208 38.180 38.000 -0.046 0.000 1.396 80 I HN 0.379 nan 8.210 nan 0.000 0.543 81 D N 9.654 130.044 120.400 -0.017 0.000 2.343 81 D HA 0.118 4.739 4.640 -0.030 0.000 0.255 81 D C -1.614 174.629 176.300 -0.096 0.000 1.187 81 D CA -1.265 52.747 54.000 0.020 0.000 0.875 81 D CB 1.698 42.566 40.800 0.113 0.000 1.136 81 D HN 0.298 nan 8.370 nan 0.000 0.469 82 P HA 0.055 nan 4.420 nan 0.000 0.249 82 P C 0.553 177.548 177.300 -0.509 0.000 1.229 82 P CA 0.284 63.086 63.100 -0.497 0.000 0.788 82 P CB 0.076 31.344 31.700 -0.721 0.000 1.072 83 F N -0.601 119.378 119.950 0.048 0.000 2.637 83 F HA 0.314 4.824 4.527 -0.029 0.000 0.284 83 F C 1.459 177.292 175.800 0.054 0.000 1.105 83 F CA -0.472 57.548 58.000 0.034 0.000 1.356 83 F CB -0.439 38.556 39.000 -0.008 0.000 1.096 83 F HN -0.296 nan 8.300 nan 0.000 0.616 84 R N 1.172 121.812 120.500 0.233 0.000 2.401 84 R HA 0.372 4.694 4.340 -0.030 0.000 0.299 84 R C 1.269 177.647 176.300 0.131 0.000 1.064 84 R CA 0.367 56.574 56.100 0.178 0.000 1.000 84 R CB 0.979 31.381 30.300 0.170 0.000 0.973 84 R HN 0.230 nan 8.270 nan 0.000 0.438 85 A N 4.422 127.317 122.820 0.125 0.000 1.877 85 A HA -0.047 4.255 4.320 -0.030 0.000 0.216 85 A C 0.895 178.538 177.584 0.098 0.000 1.186 85 A CA 1.483 53.580 52.037 0.100 0.000 0.620 85 A CB -0.433 18.624 19.000 0.096 0.000 0.822 85 A HN 0.770 nan 8.150 nan 0.000 0.443 86 A N -0.022 122.880 122.820 0.136 0.000 2.454 86 A HA 0.445 4.747 4.320 -0.030 0.000 0.260 86 A C 0.253 177.908 177.584 0.119 0.000 1.106 86 A CA -0.331 51.798 52.037 0.153 0.000 0.780 86 A CB -0.098 19.103 19.000 0.335 0.000 1.044 86 A HN 0.286 nan 8.150 nan 0.000 0.498 87 K N 2.106 122.530 120.400 0.039 0.000 2.430 87 K HA 0.211 4.513 4.320 -0.030 0.000 0.280 87 K C -0.384 176.232 176.600 0.027 0.000 1.063 87 K CA 0.976 57.273 56.287 0.016 0.000 1.071 87 K CB -0.101 32.388 32.500 -0.018 0.000 0.899 87 K HN 0.661 nan 8.250 nan 0.000 0.473 88 T N 4.624 119.206 114.554 0.047 0.000 2.861 88 T HA 0.381 4.712 4.350 -0.030 0.000 0.287 88 T C -1.346 173.353 174.700 -0.001 0.000 1.003 88 T CA -0.751 61.384 62.100 0.058 0.000 0.977 88 T CB 1.062 69.996 68.868 0.109 0.000 0.996 88 T HN 0.376 nan 8.240 nan 0.000 0.448 89 L N 3.972 125.169 121.223 -0.043 0.000 2.272 89 L HA 0.551 4.872 4.340 -0.030 0.000 0.289 89 L C -0.660 176.133 176.870 -0.128 0.000 1.032 89 L CA -0.434 54.347 54.840 -0.098 0.000 0.810 89 L CB 0.614 42.584 42.059 -0.148 0.000 1.205 89 L HN 0.443 nan 8.230 nan 0.000 0.422 90 N N 6.582 125.213 118.700 -0.115 0.000 2.455 90 N HA 0.584 5.306 4.740 -0.030 0.000 0.280 90 N C -0.955 174.473 175.510 -0.136 0.000 1.055 90 N CA -0.071 52.898 53.050 -0.134 0.000 0.961 90 N CB 1.618 40.008 38.487 -0.163 0.000 1.121 90 N HN 0.543 nan 8.380 nan 0.000 0.476 91 I N 1.013 121.523 120.570 -0.099 0.000 2.722 91 I HA 0.295 4.447 4.170 -0.030 0.000 0.295 91 I C -0.597 175.518 176.117 -0.003 0.000 1.161 91 I CA -1.037 60.198 61.300 -0.108 0.000 1.032 91 I CB 2.034 39.919 38.000 -0.192 0.000 1.244 91 I HN 0.175 nan 8.210 nan 0.000 0.421 92 N N 4.049 122.679 118.700 -0.116 0.000 2.515 92 N HA 0.626 5.348 4.740 -0.030 0.000 0.279 92 N C -1.157 174.232 175.510 -0.202 0.000 1.164 92 N CA -0.033 52.980 53.050 -0.062 0.000 0.982 92 N CB 1.071 39.474 38.487 -0.141 0.000 1.170 92 N HN 0.343 nan 8.380 nan 0.000 0.474 93 F N -0.044 119.750 119.950 -0.259 0.000 2.611 93 F HA 0.527 5.036 4.527 -0.030 0.000 0.324 93 F C -0.311 175.287 175.800 -0.336 0.000 1.061 93 F CA -0.957 56.903 58.000 -0.232 0.000 0.954 93 F CB 1.316 40.258 39.000 -0.096 0.000 1.301 93 F HN 0.213 nan 8.300 nan 0.000 0.482 94 F N 0.912 120.970 119.950 0.180 0.000 2.425 94 F HA 0.590 5.099 4.527 -0.030 0.000 0.331 94 F C -0.236 175.624 175.800 0.100 0.000 1.085 94 F CA -1.105 56.939 58.000 0.074 0.000 1.028 94 F CB 1.342 40.374 39.000 0.053 0.000 1.177 94 F HN -0.092 nan 8.300 nan 0.000 0.487 95 V N 3.343 123.352 119.914 0.159 0.000 2.383 95 V HA 0.274 4.376 4.120 -0.030 0.000 0.275 95 V C -0.135 175.933 176.094 -0.043 0.000 1.036 95 V CA -0.532 61.814 62.300 0.077 0.000 0.889 95 V CB 0.367 32.244 31.823 0.089 0.000 0.985 95 V HN 0.665 nan 8.190 nan 0.000 0.459 96 H N 2.005 121.107 119.070 0.054 0.000 2.621 96 H HA 0.330 4.867 4.556 -0.030 0.000 0.360 96 H C -0.748 174.545 175.328 -0.060 0.000 1.163 96 H CA -0.763 55.300 56.048 0.025 0.000 1.194 96 H CB 2.400 32.172 29.762 0.017 0.000 1.649 96 H HN 0.727 nan 8.280 nan 0.000 0.532 97 D N 2.119 122.556 120.400 0.062 0.000 2.425 97 D HA 0.034 4.656 4.640 -0.030 0.000 0.247 97 D C -1.558 174.648 176.300 -0.155 0.000 1.147 97 D CA -1.284 52.672 54.000 -0.074 0.000 0.879 97 D CB 1.357 42.168 40.800 0.019 0.000 1.179 97 D HN 0.170 nan 8.370 nan 0.000 0.456 98 P HA -0.079 nan 4.420 nan 0.000 0.216 98 P C 0.740 177.844 177.300 -0.325 0.000 1.153 98 P CA 1.014 63.859 63.100 -0.426 0.000 0.844 98 P CB 0.013 31.331 31.700 -0.637 0.000 0.787 99 F N 0.232 120.186 119.950 0.006 0.000 2.060 99 F HA -0.091 4.417 4.527 -0.030 0.000 0.295 99 F C 2.382 178.191 175.800 0.015 0.000 1.120 99 F CA 1.805 59.809 58.000 0.007 0.000 1.205 99 F CB -2.543 36.459 39.000 0.004 0.000 0.986 99 F HN -0.061 nan 8.300 nan 0.000 0.470 100 T N -2.284 112.393 114.554 0.204 0.000 3.081 100 T HA 0.145 4.477 4.350 -0.030 0.000 0.255 100 T C 1.236 175.990 174.700 0.090 0.000 1.113 100 T CA 0.328 62.512 62.100 0.139 0.000 1.082 100 T CB -0.451 68.503 68.868 0.143 0.000 0.939 100 T HN 0.326 nan 8.240 nan 0.000 0.506 101 L N -0.460 120.805 121.223 0.070 0.000 4.625 101 L HA -0.149 4.173 4.340 -0.030 0.000 0.428 101 L C -0.197 176.796 176.870 0.204 0.000 1.129 101 L CA 0.451 55.333 54.840 0.070 0.000 0.978 101 L CB -1.498 40.558 42.059 -0.006 0.000 2.043 101 L HN 0.417 nan 8.230 nan 0.000 0.847 102 E N 0.961 121.262 120.200 0.170 0.000 2.384 102 E HA 0.203 4.535 4.350 -0.030 0.000 0.266 102 E C -1.965 174.716 176.600 0.134 0.000 1.012 102 E CA -1.763 54.727 56.400 0.151 0.000 0.901 102 E CB 0.451 30.212 29.700 0.100 0.000 0.967 102 E HN 0.041 nan 8.360 nan 0.000 0.435 103 P HA -0.078 nan 4.420 nan 0.000 0.264 103 P C -0.467 176.791 177.300 -0.070 0.000 1.193 103 P CA 0.116 63.054 63.100 -0.270 0.000 0.763 103 P CB -0.015 31.538 31.700 -0.245 0.000 0.810 104 Y N 3.546 123.732 120.300 -0.189 0.000 2.544 104 Y HA 0.026 4.557 4.550 -0.031 0.000 0.330 104 Y C 1.511 177.359 175.900 -0.087 0.000 1.136 104 Y CA -0.252 57.792 58.100 -0.094 0.000 1.417 104 Y CB 0.309 38.723 38.460 -0.077 0.000 1.229 104 Y HN 0.434 nan 8.280 nan 0.000 0.532 105 S N 4.708 120.206 115.700 -0.336 0.000 2.507 105 S HA -0.052 4.399 4.470 -0.030 0.000 0.235 105 S C 1.235 175.514 174.600 -0.535 0.000 0.988 105 S CA 0.838 58.819 58.200 -0.365 0.000 0.944 105 S CB -0.172 62.909 63.200 -0.199 0.000 0.762 105 S HN 0.843 nan 8.310 nan 0.000 0.526 106 R N 0.712 120.604 120.500 -1.013 0.000 2.397 106 R HA 0.235 4.556 4.340 -0.030 0.000 0.241 106 R C -0.553 175.505 176.300 -0.403 0.000 0.914 106 R CA 0.058 55.760 56.100 -0.663 0.000 1.071 106 R CB 0.102 30.069 30.300 -0.556 0.000 1.116 106 R HN 0.346 nan 8.270 nan 0.000 0.524 107 D N 1.541 121.725 120.400 -0.361 0.000 2.336 107 D HA 0.088 4.710 4.640 -0.030 0.000 0.249 107 D C -1.743 174.448 176.300 -0.181 0.000 1.213 107 D CA -2.464 51.474 54.000 -0.102 0.000 0.870 107 D CB 1.659 42.478 40.800 0.031 0.000 1.076 107 D HN -0.166 nan 8.370 nan 0.000 0.483 108 P HA -0.146 nan 4.420 nan 0.000 0.216 108 P C 1.186 178.282 177.300 -0.339 0.000 1.150 108 P CA 1.186 64.149 63.100 -0.229 0.000 0.843 108 P CB 0.215 31.848 31.700 -0.111 0.000 0.787 109 R N -0.998 119.204 120.500 -0.497 0.000 2.096 109 R HA -0.082 4.240 4.340 -0.030 0.000 0.235 109 R C 1.939 178.232 176.300 -0.012 0.000 1.127 109 R CA 1.182 57.004 56.100 -0.463 0.000 0.968 109 R CB -0.785 29.157 30.300 -0.597 0.000 0.861 109 R HN 0.254 nan 8.270 nan 0.000 0.440 110 N N 0.959 119.662 118.700 0.006 0.000 2.166 110 N HA -0.111 4.611 4.740 -0.030 0.000 0.186 110 N C 1.848 177.273 175.510 -0.141 0.000 1.019 110 N CA 1.139 54.173 53.050 -0.027 0.000 0.856 110 N CB -0.139 38.282 38.487 -0.109 0.000 0.993 110 N HN 0.216 nan 8.380 nan 0.000 0.426 111 I N 1.018 121.444 120.570 -0.239 0.000 2.226 111 I HA -0.215 3.937 4.170 -0.030 0.000 0.245 111 I C 2.282 178.237 176.117 -0.270 0.000 1.100 111 I CA 0.930 62.005 61.300 -0.374 0.000 1.374 111 I CB -0.238 37.386 38.000 -0.627 0.000 1.057 111 I HN 0.052 nan 8.210 nan 0.000 0.413 112 A N 0.661 123.393 122.820 -0.148 0.000 1.902 112 A HA -0.244 4.058 4.320 -0.030 0.000 0.217 112 A C 2.430 180.006 177.584 -0.013 0.000 1.181 112 A CA 1.778 53.794 52.037 -0.035 0.000 0.623 112 A CB -0.619 18.447 19.000 0.111 0.000 0.818 112 A HN 0.341 nan 8.150 nan 0.000 0.443 113 R N -0.133 120.367 120.500 -0.001 0.000 2.073 113 R HA -0.126 4.195 4.340 -0.030 0.000 0.234 113 R C 2.141 178.412 176.300 -0.050 0.000 1.134 113 R CA 1.822 57.908 56.100 -0.024 0.000 0.952 113 R CB -0.247 30.009 30.300 -0.074 0.000 0.850 113 R HN 0.487 nan 8.270 nan 0.000 0.433 114 K N -0.204 120.147 120.400 -0.081 0.000 2.103 114 K HA -0.134 4.167 4.320 -0.030 0.000 0.207 114 K C 2.053 178.652 176.600 -0.001 0.000 1.048 114 K CA 1.357 57.605 56.287 -0.065 0.000 0.930 114 K CB -0.141 32.284 32.500 -0.124 0.000 0.716 114 K HN 0.255 nan 8.250 nan 0.000 0.444 115 A N 1.596 124.406 122.820 -0.017 0.000 1.902 115 A HA -0.216 4.086 4.320 -0.030 0.000 0.217 115 A C 1.913 179.574 177.584 0.128 0.000 1.181 115 A CA 1.531 53.609 52.037 0.069 0.000 0.623 115 A CB -0.354 18.671 19.000 0.040 0.000 0.818 115 A HN 0.306 nan 8.150 nan 0.000 0.443 116 E N -0.220 120.020 120.200 0.068 0.000 2.072 116 E HA -0.165 4.167 4.350 -0.030 0.000 0.191 116 E C 1.786 178.415 176.600 0.049 0.000 0.985 116 E CA 1.087 57.520 56.400 0.055 0.000 0.801 116 E CB -0.191 29.517 29.700 0.012 0.000 0.750 116 E HN 0.547 nan 8.360 nan 0.000 0.452 117 N N 0.426 119.151 118.700 0.041 0.000 2.120 117 N HA -0.186 4.536 4.740 -0.030 0.000 0.188 117 N C 1.642 177.193 175.510 0.069 0.000 1.024 117 N CA 0.913 53.984 53.050 0.036 0.000 0.852 117 N CB -0.541 37.956 38.487 0.017 0.000 1.003 117 N HN 0.240 nan 8.380 nan 0.000 0.424 118 Y N 1.662 121.960 120.300 -0.004 0.000 2.128 118 Y HA -0.181 4.350 4.550 -0.030 0.000 0.284 118 Y C 2.295 178.209 175.900 0.024 0.000 1.154 118 Y CA 1.109 59.213 58.100 0.008 0.000 1.149 118 Y CB -0.669 37.796 38.460 0.009 0.000 0.976 118 Y HN 0.008 nan 8.280 nan 0.000 0.505 119 L N 0.527 121.729 121.223 -0.035 0.000 1.997 119 L HA -0.273 4.048 4.340 -0.030 0.000 0.216 119 L C 2.299 179.094 176.870 -0.125 0.000 1.074 119 L CA 2.187 56.974 54.840 -0.088 0.000 0.763 119 L CB -0.965 41.125 42.059 0.052 0.000 0.890 119 L HN 0.390 nan 8.230 nan 0.000 0.434 120 I N -0.538 119.993 120.570 -0.065 0.000 2.163 120 I HA -0.341 3.810 4.170 -0.030 0.000 0.243 120 I C 2.611 178.678 176.117 -0.084 0.000 1.085 120 I CA 1.674 62.944 61.300 -0.051 0.000 1.347 120 I CB -0.530 37.458 38.000 -0.021 0.000 1.044 120 I HN 0.555 nan 8.210 nan 0.000 0.408 121 S N -0.245 115.385 115.700 -0.117 0.000 2.447 121 S HA -0.164 4.288 4.470 -0.030 0.000 0.233 121 S C 1.978 176.476 174.600 -0.169 0.000 1.006 121 S CA 1.388 59.519 58.200 -0.115 0.000 0.957 121 S CB -0.950 62.208 63.200 -0.071 0.000 0.773 121 S HN 0.609 nan 8.310 nan 0.000 0.507 122 T N -2.881 111.505 114.554 -0.281 0.000 3.067 122 T HA 0.385 4.717 4.350 -0.030 0.000 0.261 122 T C 1.825 176.454 174.700 -0.118 0.000 1.110 122 T CA 0.984 62.938 62.100 -0.242 0.000 1.113 122 T CB -0.741 67.923 68.868 -0.340 0.000 0.917 122 T HN 1.219 nan 8.240 nan 0.000 0.499 123 G N 1.262 110.008 108.800 -0.091 0.000 2.184 123 G HA2 -0.310 3.632 3.960 -0.030 0.000 0.264 123 G HA3 -0.310 3.632 3.960 -0.030 0.000 0.264 123 G C 0.831 175.715 174.900 -0.027 0.000 0.975 123 G CA 0.467 45.540 45.100 -0.045 0.000 0.642 123 G HN 0.586 nan 8.290 nan 0.000 0.536 124 I N 0.700 121.249 120.570 -0.034 0.000 2.226 124 I HA 0.264 4.416 4.170 -0.030 0.000 0.245 124 I C 1.646 177.774 176.117 0.019 0.000 1.100 124 I CA 1.728 63.027 61.300 -0.001 0.000 1.374 124 I CB -0.223 37.783 38.000 0.011 0.000 1.057 124 I HN 0.662 nan 8.210 nan 0.000 0.413 125 A N 0.147 122.979 122.820 0.020 0.000 2.581 125 A HA 0.424 4.725 4.320 -0.030 0.000 0.290 125 A C -0.839 176.767 177.584 0.037 0.000 1.119 125 A CA -0.172 51.892 52.037 0.046 0.000 0.670 125 A CB 0.709 19.756 19.000 0.077 0.000 1.280 125 A HN 0.206 nan 8.150 nan 0.000 0.425 126 D N -1.357 119.077 120.400 0.057 0.000 2.449 126 D HA 0.277 4.899 4.640 -0.030 0.000 0.210 126 D C 0.128 176.436 176.300 0.012 0.000 1.094 126 D CA 0.746 54.768 54.000 0.036 0.000 0.846 126 D CB 0.644 41.469 40.800 0.043 0.000 1.003 126 D HN 0.350 nan 8.370 nan 0.000 0.504 127 T N 0.126 114.683 114.554 0.005 0.000 2.971 127 T HA 0.727 5.058 4.350 -0.030 0.000 0.304 127 T C -1.153 173.443 174.700 -0.174 0.000 1.038 127 T CA -0.794 61.214 62.100 -0.154 0.000 1.007 127 T CB 1.920 70.592 68.868 -0.328 0.000 1.055 127 T HN 0.197 nan 8.240 nan 0.000 0.451 128 A N 2.775 125.494 122.820 -0.170 0.000 2.273 128 A HA 0.746 5.048 4.320 -0.030 0.000 0.315 128 A C -1.341 176.183 177.584 -0.099 0.000 1.256 128 A CA -0.609 51.411 52.037 -0.028 0.000 0.851 128 A CB 0.285 19.434 19.000 0.249 0.000 1.172 128 A HN 0.765 nan 8.150 nan 0.000 0.508 129 Y N 1.046 121.353 120.300 0.013 0.000 2.320 129 Y HA 0.580 5.112 4.550 -0.031 0.000 0.334 129 Y C -0.446 175.339 175.900 -0.192 0.000 1.055 129 Y CA -0.344 57.745 58.100 -0.018 0.000 1.143 129 Y CB 1.270 39.586 38.460 -0.241 0.000 1.193 129 Y HN 0.576 nan 8.280 nan 0.000 0.477 130 F N 1.115 121.112 119.950 0.079 0.000 2.529 130 F HA 0.671 5.180 4.527 -0.030 0.000 0.320 130 F C 0.438 176.227 175.800 -0.017 0.000 1.118 130 F CA -0.949 56.964 58.000 -0.145 0.000 0.915 130 F CB 2.214 40.853 39.000 -0.600 0.000 1.161 130 F HN 0.570 nan 8.300 nan 0.000 0.445 131 G N 1.701 110.566 108.800 0.108 0.000 2.544 131 G HA2 0.702 4.644 3.960 -0.030 0.000 0.313 131 G HA3 0.702 4.644 3.960 -0.030 0.000 0.313 131 G C -1.716 173.271 174.900 0.145 0.000 1.316 131 G CA -0.781 44.408 45.100 0.148 0.000 0.944 131 G HN 0.843 nan 8.290 nan 0.000 0.489 132 A N 2.491 125.345 122.820 0.056 0.000 2.355 132 A HA 0.799 5.101 4.320 -0.030 0.000 0.317 132 A C -0.369 177.163 177.584 -0.087 0.000 1.094 132 A CA -0.740 51.359 52.037 0.103 0.000 0.764 132 A CB 1.354 20.511 19.000 0.263 0.000 1.230 132 A HN 0.609 nan 8.150 nan 0.000 0.448 133 E N 1.451 121.674 120.200 0.038 0.000 2.101 133 E HA 0.510 4.842 4.350 -0.030 0.000 0.260 133 E C -0.565 176.043 176.600 0.013 0.000 0.897 133 E CA -0.455 55.928 56.400 -0.029 0.000 0.744 133 E CB 1.786 31.528 29.700 0.069 0.000 1.140 133 E HN 0.702 nan 8.360 nan 0.000 0.419 134 A N 3.916 126.775 122.820 0.065 0.000 2.287 134 A HA 0.352 4.654 4.320 -0.030 0.000 0.317 134 A C -0.194 177.644 177.584 0.424 0.000 1.220 134 A CA -0.665 51.546 52.037 0.289 0.000 0.835 134 A CB 0.675 19.958 19.000 0.472 0.000 1.180 134 A HN 0.563 nan 8.150 nan 0.000 0.500 135 E N 0.748 121.081 120.200 0.223 0.000 2.318 135 E HA 0.635 4.967 4.350 -0.030 0.000 0.265 135 E C -0.829 175.765 176.600 -0.010 0.000 1.069 135 E CA -0.111 56.295 56.400 0.010 0.000 0.893 135 E CB 1.260 30.880 29.700 -0.133 0.000 1.076 135 E HN 0.639 nan 8.360 nan 0.000 0.414 136 F N -1.303 118.421 119.950 -0.378 0.000 2.711 136 F HA 0.532 5.040 4.527 -0.031 0.000 0.313 136 F C -1.586 173.892 175.800 -0.538 0.000 1.141 136 F CA -1.263 56.356 58.000 -0.635 0.000 0.941 136 F CB 0.841 39.055 39.000 -1.309 0.000 1.349 136 F HN 0.267 nan 8.300 nan 0.000 0.464 137 Y N 1.594 121.756 120.300 -0.230 0.000 2.409 137 Y HA 0.689 5.221 4.550 -0.029 0.000 0.339 137 Y C -0.231 175.451 175.900 -0.363 0.000 1.033 137 Y CA -0.879 56.979 58.100 -0.402 0.000 1.094 137 Y CB 1.934 40.111 38.460 -0.471 0.000 1.210 137 Y HN 0.466 nan 8.280 nan 0.000 0.456 138 I N 4.453 124.788 120.570 -0.392 0.000 2.321 138 I HA 0.303 4.455 4.170 -0.030 0.000 0.291 138 I C -0.997 174.892 176.117 -0.380 0.000 0.998 138 I CA -0.253 60.873 61.300 -0.290 0.000 1.227 138 I CB 0.498 38.280 38.000 -0.364 0.000 1.368 138 I HN 0.364 nan 8.210 nan 0.000 0.466 139 F N 3.267 123.314 119.950 0.162 0.000 2.618 139 F HA 0.376 4.886 4.527 -0.029 0.000 0.332 139 F C 1.078 176.978 175.800 0.167 0.000 1.061 139 F CA -0.672 57.444 58.000 0.193 0.000 0.974 139 F CB 1.034 40.141 39.000 0.179 0.000 1.310 139 F HN 0.359 nan 8.300 nan 0.000 0.491 140 D N -0.554 120.084 120.400 0.396 0.000 2.338 140 D HA 0.096 4.718 4.640 -0.030 0.000 0.208 140 D C -0.041 176.353 176.300 0.157 0.000 0.997 140 D CA 0.859 54.989 54.000 0.217 0.000 0.880 140 D CB 0.424 41.326 40.800 0.169 0.000 0.980 140 D HN 0.373 nan 8.370 nan 0.000 0.509 141 S N -0.916 114.898 115.700 0.190 0.000 2.567 141 S HA 0.572 5.024 4.470 -0.030 0.000 0.270 141 S C -1.285 173.361 174.600 0.075 0.000 1.152 141 S CA -0.901 57.366 58.200 0.111 0.000 0.835 141 S CB 2.495 65.739 63.200 0.073 0.000 1.115 141 S HN -0.085 nan 8.310 nan 0.000 0.459 142 V N 1.422 121.381 119.914 0.075 0.000 2.851 142 V HA 0.913 5.015 4.120 -0.030 0.000 0.307 142 V C -1.178 174.957 176.094 0.067 0.000 1.129 142 V CA 0.431 62.778 62.300 0.078 0.000 0.932 142 V CB 1.780 33.690 31.823 0.144 0.000 1.024 142 V HN 1.806 nan 8.190 nan 0.000 0.426 143 S N 5.556 121.303 115.700 0.079 0.000 2.579 143 S HA 1.001 5.452 4.470 -0.030 0.000 0.272 143 S C -1.057 173.415 174.600 -0.213 0.000 1.141 143 S CA -0.616 57.520 58.200 -0.107 0.000 0.843 143 S CB 2.025 65.266 63.200 0.070 0.000 1.122 143 S HN 2.002 nan 8.310 nan 0.000 0.468 144 F N -1.383 118.251 119.950 -0.527 0.000 2.746 144 F HA 0.810 5.320 4.527 -0.028 0.000 0.311 144 F C -1.831 173.572 175.800 -0.661 0.000 1.135 144 F CA -0.857 56.560 58.000 -0.972 0.000 0.954 144 F CB 0.513 39.245 39.000 -0.447 0.000 1.276 144 F HN 0.841 nan 8.300 nan 0.000 0.440 145 D N -0.166 119.987 120.400 -0.411 0.000 2.665 145 D HA 0.620 5.242 4.640 -0.030 0.000 0.287 145 D C -1.699 174.611 176.300 0.016 0.000 1.266 145 D CA -0.673 53.303 54.000 -0.041 0.000 0.830 145 D CB 1.575 42.392 40.800 0.030 0.000 1.356 145 D HN 0.770 nan 8.370 nan 0.000 0.437 146 S N -0.528 115.202 115.700 0.049 0.000 2.737 146 S HA 0.621 5.072 4.470 -0.030 0.000 0.269 146 S C -1.102 173.524 174.600 0.043 0.000 1.150 146 S CA -0.684 57.540 58.200 0.040 0.000 1.077 146 S CB 0.303 63.517 63.200 0.024 0.000 1.075 146 S HN 0.516 nan 8.310 nan 0.000 0.476 147 R N 1.750 122.278 120.500 0.046 0.000 2.960 147 R HA 0.759 5.080 4.340 -0.030 0.000 0.249 147 R C 1.346 177.668 176.300 0.037 0.000 1.192 147 R CA -0.384 55.739 56.100 0.040 0.000 1.035 147 R CB 0.589 30.915 30.300 0.042 0.000 1.234 147 R HN 0.575 nan 8.270 nan 0.000 0.493 148 A N 0.946 123.787 122.820 0.034 0.000 1.930 148 A HA -0.158 4.144 4.320 -0.030 0.000 0.217 148 A C 1.192 178.804 177.584 0.046 0.000 1.175 148 A CA 1.760 53.821 52.037 0.040 0.000 0.627 148 A CB -0.454 18.566 19.000 0.034 0.000 0.815 148 A HN 0.781 nan 8.150 nan 0.000 0.443 149 N N -0.931 117.786 118.700 0.029 0.000 2.203 149 N HA 0.326 5.047 4.740 -0.030 0.000 0.207 149 N C 0.366 175.852 175.510 -0.040 0.000 1.130 149 N CA 0.930 53.989 53.050 0.016 0.000 0.861 149 N CB 0.597 39.092 38.487 0.012 0.000 1.005 149 N HN 0.459 nan 8.380 nan 0.000 0.507 150 G N -1.219 107.563 108.800 -0.030 0.000 2.368 150 G HA2 0.442 4.384 3.960 -0.030 0.000 0.293 150 G HA3 0.442 4.384 3.960 -0.030 0.000 0.293 150 G C -2.097 172.808 174.900 0.008 0.000 1.467 150 G CA -0.448 44.612 45.100 -0.066 0.000 0.804 150 G HN 0.140 nan 8.290 nan 0.000 0.535 151 S N -1.174 114.542 115.700 0.026 0.000 2.543 151 S HA 0.838 5.290 4.470 -0.030 0.000 0.274 151 S C -1.506 173.201 174.600 0.178 0.000 1.149 151 S CA -0.465 57.785 58.200 0.084 0.000 0.866 151 S CB 1.030 64.247 63.200 0.028 0.000 1.111 151 S HN 1.873 nan 8.310 nan 0.000 0.457 152 F N 2.369 122.324 119.950 0.008 0.000 2.713 152 F HA 0.857 5.375 4.527 -0.015 0.000 0.311 152 F C -1.766 174.115 175.800 0.135 0.000 1.141 152 F CA -1.125 56.874 58.000 -0.002 0.000 0.939 152 F CB 0.824 39.785 39.000 -0.065 0.000 1.325 152 F HN 0.683 nan 8.300 nan 0.000 0.453 153 Y N 0.377 120.601 120.300 -0.127 0.000 2.588 153 Y HA 0.829 5.363 4.550 -0.027 0.000 0.343 153 Y C -1.716 174.217 175.900 0.055 0.000 1.065 153 Y CA -1.166 56.807 58.100 -0.212 0.000 1.038 153 Y CB 2.088 40.436 38.460 -0.186 0.000 1.297 153 Y HN 0.941 nan 8.280 nan 0.000 0.467 154 E N 2.130 122.358 120.200 0.047 0.000 2.307 154 E HA 0.541 4.873 4.350 -0.030 0.000 0.280 154 E C -2.063 174.514 176.600 -0.040 0.000 0.900 154 E CA -0.853 55.489 56.400 -0.096 0.000 0.790 154 E CB 2.009 31.731 29.700 0.037 0.000 1.261 154 E HN 1.023 nan 8.360 nan 0.000 0.405 155 V N 0.935 120.725 119.914 -0.206 0.000 2.732 155 V HA 0.876 4.978 4.120 -0.030 0.000 0.310 155 V C -0.547 175.387 176.094 -0.267 0.000 1.053 155 V CA -0.507 61.546 62.300 -0.411 0.000 0.957 155 V CB 1.863 33.068 31.823 -1.030 0.000 1.018 155 V HN 0.742 nan 8.190 nan 0.000 0.452 156 D N 1.066 121.447 120.400 -0.032 0.000 2.609 156 D HA 0.847 5.469 4.640 -0.030 0.000 0.239 156 D C -1.104 175.498 176.300 0.504 0.000 1.229 156 D CA 0.251 54.451 54.000 0.333 0.000 0.808 156 D CB 2.409 43.344 40.800 0.226 0.000 1.448 156 D HN 1.259 nan 8.370 nan 0.000 0.433 157 A N 1.941 125.056 122.820 0.492 0.000 2.540 157 A HA 0.418 4.719 4.320 -0.030 0.000 0.297 157 A C 0.809 178.450 177.584 0.094 0.000 1.056 157 A CA -0.559 51.676 52.037 0.331 0.000 0.700 157 A CB 0.552 19.806 19.000 0.424 0.000 1.280 157 A HN 0.534 nan 8.150 nan 0.000 0.398 158 I N 1.451 122.055 120.570 0.058 0.000 2.145 158 I HA -0.307 3.845 4.170 -0.030 0.000 0.244 158 I C 2.472 178.527 176.117 -0.103 0.000 1.075 158 I CA 2.437 63.722 61.300 -0.026 0.000 1.332 158 I CB 0.083 38.064 38.000 -0.031 0.000 1.033 158 I HN 0.783 nan 8.210 nan 0.000 0.410 159 S N 0.265 115.908 115.700 -0.096 0.000 2.631 159 S HA 0.168 4.619 4.470 -0.030 0.000 0.217 159 S C 1.100 175.560 174.600 -0.233 0.000 0.958 159 S CA -0.117 58.012 58.200 -0.118 0.000 0.920 159 S CB -0.779 62.374 63.200 -0.078 0.000 0.776 159 S HN 0.328 nan 8.310 nan 0.000 0.517 160 G N 1.737 110.215 108.800 -0.537 0.000 2.414 160 G HA2 0.172 4.114 3.960 -0.030 0.000 0.236 160 G HA3 0.172 4.114 3.960 -0.030 0.000 0.236 160 G C 0.876 175.061 174.900 -1.192 0.000 1.293 160 G CA -0.278 44.001 45.100 -1.368 0.000 0.869 160 G HN 0.669 nan 8.290 nan 0.000 0.556 161 W N 1.350 122.210 121.300 -0.733 0.000 2.525 161 W HA -0.036 4.609 4.660 -0.025 0.000 0.259 161 W C 1.206 177.635 176.519 -0.150 0.000 1.253 161 W CA 0.427 57.605 57.345 -0.279 0.000 1.262 161 W CB -0.721 28.703 29.460 -0.060 0.000 1.122 161 W HN 0.814 nan 8.180 nan 0.000 0.607 162 W N 1.593 122.656 121.300 -0.396 0.000 3.077 162 W HA 0.232 4.871 4.660 -0.036 0.000 0.245 162 W C 0.748 177.200 176.519 -0.112 0.000 1.316 162 W CA 0.149 57.307 57.345 -0.312 0.000 1.537 162 W CB -1.384 27.723 29.460 -0.588 0.000 1.131 162 W HN -0.287 nan 8.180 nan 0.000 0.695 163 N N 0.633 119.130 118.700 -0.340 0.000 2.204 163 N HA -0.035 4.687 4.740 -0.030 0.000 0.219 163 N C 1.588 177.048 175.510 -0.084 0.000 1.151 163 N CA 1.148 54.088 53.050 -0.184 0.000 0.867 163 N CB -0.017 38.289 38.487 -0.302 0.000 1.043 163 N HN 0.327 nan 8.380 nan 0.000 0.516 164 T N -3.256 111.275 114.554 -0.039 0.000 2.849 164 T HA -0.081 4.251 4.350 -0.030 0.000 0.270 164 T C 1.803 176.502 174.700 -0.002 0.000 1.066 164 T CA 1.372 63.463 62.100 -0.014 0.000 1.130 164 T CB -0.274 68.601 68.868 0.012 0.000 0.864 164 T HN 0.141 nan 8.240 nan 0.000 0.481 165 G N 0.790 109.597 108.800 0.012 0.000 2.939 165 G HA2 0.484 4.425 3.960 -0.030 0.000 0.210 165 G HA3 0.484 4.425 3.960 -0.030 0.000 0.210 165 G C 0.606 175.512 174.900 0.010 0.000 1.160 165 G CA -0.002 45.108 45.100 0.016 0.000 0.770 165 G HN 0.844 nan 8.290 nan 0.000 0.543 166 A N 0.557 123.379 122.820 0.003 0.000 2.548 166 A HA 0.548 4.850 4.320 -0.030 0.000 0.247 166 A C 1.796 179.380 177.584 -0.000 0.000 1.067 166 A CA 0.603 52.641 52.037 0.002 0.000 0.757 166 A CB 0.455 19.452 19.000 -0.004 0.000 0.996 166 A HN 0.706 nan 8.150 nan 0.000 0.504 167 A N 2.816 125.637 122.820 0.001 0.000 1.902 167 A HA 0.238 4.540 4.320 -0.030 0.000 0.217 167 A C 1.401 178.984 177.584 -0.002 0.000 1.181 167 A CA 2.037 54.074 52.037 -0.000 0.000 0.623 167 A CB -0.567 18.433 19.000 -0.001 0.000 0.818 167 A HN 1.636 nan 8.150 nan 0.000 0.443 168 T N -3.635 110.918 114.554 -0.003 0.000 2.864 168 T HA 0.550 4.882 4.350 -0.030 0.000 0.299 168 T C -0.789 173.908 174.700 -0.005 0.000 1.166 168 T CA -1.003 61.094 62.100 -0.004 0.000 1.007 168 T CB 1.642 70.507 68.868 -0.005 0.000 1.219 168 T HN 0.118 nan 8.240 nan 0.000 0.506 169 E N 0.273 120.469 120.200 -0.007 0.000 2.397 169 E HA 0.428 4.759 4.350 -0.030 0.000 0.254 169 E C 1.629 178.227 176.600 -0.004 0.000 1.231 169 E CA 0.069 56.465 56.400 -0.008 0.000 0.954 169 E CB 0.447 30.139 29.700 -0.012 0.000 1.024 169 E HN 0.856 nan 8.360 nan 0.000 0.481 170 A N 1.435 124.255 122.820 0.001 0.000 1.978 170 A HA -0.201 4.101 4.320 -0.030 0.000 0.220 170 A C 1.309 178.891 177.584 -0.004 0.000 1.170 170 A CA 2.073 54.111 52.037 0.003 0.000 0.636 170 A CB -0.462 18.545 19.000 0.012 0.000 0.810 170 A HN 0.643 nan 8.150 nan 0.000 0.448 171 D N -2.230 118.166 120.400 -0.007 0.000 2.328 171 D HA 0.230 4.852 4.640 -0.030 0.000 0.226 171 D C 1.158 177.452 176.300 -0.010 0.000 1.066 171 D CA 0.912 54.906 54.000 -0.010 0.000 0.861 171 D CB -0.301 40.492 40.800 -0.013 0.000 0.912 171 D HN 0.736 nan 8.370 nan 0.000 0.521 172 G N 1.202 109.997 108.800 -0.008 0.000 2.179 172 G HA2 -0.325 3.616 3.960 -0.030 0.000 0.260 172 G HA3 -0.325 3.616 3.960 -0.030 0.000 0.260 172 G C 0.445 175.340 174.900 -0.008 0.000 0.977 172 G CA 0.492 45.587 45.100 -0.008 0.000 0.641 172 G HN 0.739 nan 8.290 nan 0.000 0.533 173 S N 0.552 116.247 115.700 -0.009 0.000 2.603 173 S HA 0.686 5.138 4.470 -0.030 0.000 0.268 173 S C -2.015 172.580 174.600 -0.008 0.000 1.317 173 S CA -0.869 57.325 58.200 -0.010 0.000 1.012 173 S CB 1.930 65.122 63.200 -0.013 0.000 0.926 173 S HN 0.187 nan 8.310 nan 0.000 0.539 174 P HA 0.256 nan 4.420 nan 0.000 0.274 174 P C -0.646 176.653 177.300 -0.002 0.000 1.231 174 P CA -0.620 62.479 63.100 -0.003 0.000 0.790 174 P CB 0.308 32.008 31.700 0.000 0.000 0.951 175 N N 2.071 120.771 118.700 0.000 0.000 2.452 175 N HA 0.020 4.741 4.740 -0.030 0.000 0.266 175 N C 0.458 175.978 175.510 0.017 0.000 1.175 175 N CA 0.330 53.381 53.050 0.002 0.000 0.945 175 N CB 0.101 38.587 38.487 -0.001 0.000 1.063 175 N HN 0.258 nan 8.380 nan 0.000 0.472 176 R N 2.360 122.877 120.500 0.029 0.000 2.437 176 R HA 0.219 4.541 4.340 -0.030 0.000 0.257 176 R C 0.993 177.374 176.300 0.135 0.000 0.927 176 R CA 0.145 56.284 56.100 0.065 0.000 1.078 176 R CB 0.104 30.432 30.300 0.047 0.000 1.161 176 R HN 0.835 nan 8.270 nan 0.000 0.529 177 G N 0.835 109.689 108.800 0.090 0.000 2.593 177 G HA2 -0.370 3.572 3.960 -0.030 0.000 0.237 177 G HA3 -0.370 3.572 3.960 -0.030 0.000 0.237 177 G C -0.252 174.764 174.900 0.192 0.000 1.312 177 G CA -0.053 45.095 45.100 0.079 0.000 0.896 177 G HN 0.381 nan 8.290 nan 0.000 0.574 178 Y N -0.710 119.593 120.300 0.005 0.000 3.929 178 Y HA -0.233 4.298 4.550 -0.031 0.000 0.225 178 Y C 1.956 177.860 175.900 0.006 0.000 1.200 178 Y CA 1.688 59.798 58.100 0.016 0.000 1.791 178 Y CB -1.545 36.918 38.460 0.005 0.000 1.561 178 Y HN 0.600 nan 8.280 nan 0.000 0.657 179 K N -0.266 120.172 120.400 0.063 0.000 2.276 179 K HA 0.218 4.519 4.320 -0.030 0.000 0.198 179 K C 0.960 177.582 176.600 0.037 0.000 1.052 179 K CA 0.676 56.980 56.287 0.029 0.000 0.984 179 K CB 0.491 32.969 32.500 -0.037 0.000 0.836 179 K HN 0.158 nan 8.250 nan 0.000 0.490 180 V N 2.773 122.673 119.914 -0.023 0.000 2.599 180 V HA 0.048 4.150 4.120 -0.030 0.000 0.300 180 V C -0.305 175.657 176.094 -0.219 0.000 1.034 180 V CA -0.348 61.881 62.300 -0.117 0.000 1.115 180 V CB 0.252 31.931 31.823 -0.240 0.000 0.934 180 V HN 0.161 nan 8.190 nan 0.000 0.485 181 R N 5.716 126.092 120.500 -0.207 0.000 2.347 181 R HA 0.351 4.673 4.340 -0.030 0.000 0.304 181 R C -0.200 175.884 176.300 -0.359 0.000 1.072 181 R CA -0.336 55.631 56.100 -0.221 0.000 0.980 181 R CB 0.288 30.438 30.300 -0.250 0.000 0.986 181 R HN 0.829 nan 8.270 nan 0.000 0.448 182 H N 2.151 121.156 119.070 -0.107 0.000 2.483 182 H HA 0.208 4.747 4.556 -0.030 0.000 0.338 182 H C 0.131 175.359 175.328 -0.167 0.000 1.152 182 H CA -0.484 55.490 56.048 -0.122 0.000 1.264 182 H CB 1.211 30.912 29.762 -0.102 0.000 1.510 182 H HN 0.171 nan 8.280 nan 0.000 0.530 183 K N 0.502 120.889 120.400 -0.022 0.000 2.382 183 K HA 0.120 4.422 4.320 -0.030 0.000 0.275 183 K C 1.050 177.564 176.600 -0.143 0.000 1.009 183 K CA 0.684 56.909 56.287 -0.103 0.000 0.970 183 K CB 0.879 33.338 32.500 -0.068 0.000 0.934 183 K HN 1.025 nan 8.250 nan 0.000 0.479 184 G N 0.721 109.368 108.800 -0.254 0.000 2.232 184 G HA2 -0.195 3.747 3.960 -0.030 0.000 0.226 184 G HA3 -0.195 3.747 3.960 -0.030 0.000 0.226 184 G C 0.332 175.024 174.900 -0.346 0.000 0.996 184 G CA -0.168 44.781 45.100 -0.251 0.000 0.626 184 G HN 0.931 nan 8.290 nan 0.000 0.509 185 G N -1.227 107.299 108.800 -0.456 0.000 2.684 185 G HA2 0.583 4.525 3.960 -0.030 0.000 0.289 185 G HA3 0.583 4.525 3.960 -0.030 0.000 0.289 185 G C -0.158 174.431 174.900 -0.518 0.000 1.416 185 G CA -0.125 44.712 45.100 -0.437 0.000 1.235 185 G HN 0.284 nan 8.290 nan 0.000 0.576 186 Y N 1.098 121.106 120.300 -0.488 0.000 2.510 186 Y HA 0.258 4.789 4.550 -0.031 0.000 0.273 186 Y C 0.721 176.132 175.900 -0.816 0.000 1.119 186 Y CA 0.008 57.632 58.100 -0.793 0.000 1.286 186 Y CB 0.439 38.144 38.460 -1.258 0.000 1.061 186 Y HN 0.454 nan 8.280 nan 0.000 0.542 187 F N 1.158 121.178 119.950 0.117 0.000 2.679 187 F HA 0.392 4.901 4.527 -0.031 0.000 0.354 187 F C -2.315 173.513 175.800 0.048 0.000 1.423 187 F CA -3.036 55.007 58.000 0.072 0.000 1.141 187 F CB -0.645 38.384 39.000 0.050 0.000 1.168 187 F HN -0.157 nan 8.300 nan 0.000 0.530 188 P HA 0.206 nan 4.420 nan 0.000 0.272 188 P C 0.174 177.542 177.300 0.113 0.000 1.230 188 P CA -0.132 63.034 63.100 0.110 0.000 0.788 188 P CB 1.498 33.256 31.700 0.096 0.000 0.949 189 V N -1.352 118.612 119.914 0.083 0.000 3.264 189 V HA 0.567 4.668 4.120 -0.030 0.000 0.304 189 V C 0.537 176.658 176.094 0.045 0.000 1.086 189 V CA -0.875 61.462 62.300 0.060 0.000 1.090 189 V CB -0.535 31.311 31.823 0.039 0.000 1.112 189 V HN 0.780 nan 8.190 nan 0.000 0.472 190 A N 2.089 124.917 122.820 0.013 0.000 2.507 190 A HA 0.461 4.763 4.320 -0.030 0.000 0.235 190 A C -1.001 176.533 177.584 -0.084 0.000 1.070 190 A CA -0.335 51.681 52.037 -0.036 0.000 0.768 190 A CB -0.714 18.256 19.000 -0.050 0.000 1.011 190 A HN 0.928 nan 8.150 nan 0.000 0.502 191 P HA 0.046 nan 4.420 nan 0.000 0.249 191 P C 0.539 177.776 177.300 -0.105 0.000 1.229 191 P CA 0.501 63.433 63.100 -0.281 0.000 0.788 191 P CB 0.010 31.314 31.700 -0.660 0.000 1.072 192 N N -0.084 118.660 118.700 0.073 0.000 2.166 192 N HA -0.123 4.599 4.740 -0.030 0.000 0.186 192 N C 0.686 176.265 175.510 0.116 0.000 1.019 192 N CA 0.965 54.129 53.050 0.189 0.000 0.856 192 N CB -0.436 38.181 38.487 0.216 0.000 0.993 192 N HN 0.088 nan 8.380 nan 0.000 0.426 193 D N 0.638 121.087 120.400 0.082 0.000 2.352 193 D HA 0.074 4.696 4.640 -0.030 0.000 0.245 193 D C -0.167 176.147 176.300 0.025 0.000 1.224 193 D CA 0.183 54.239 54.000 0.094 0.000 0.879 193 D CB 0.559 41.417 40.800 0.096 0.000 1.057 193 D HN 0.178 nan 8.370 nan 0.000 0.491 194 Q N 2.650 122.437 119.800 -0.022 0.000 2.247 194 Q HA 0.050 4.372 4.340 -0.030 0.000 0.204 194 Q C -0.114 175.617 176.000 -0.448 0.000 0.872 194 Q CA 0.046 55.700 55.803 -0.249 0.000 0.951 194 Q CB 0.550 29.083 28.738 -0.341 0.000 1.099 194 Q HN 0.591 nan 8.270 nan 0.000 0.501 195 Y N -2.011 118.295 120.300 0.009 0.000 2.682 195 Y HA 0.096 4.627 4.550 -0.032 0.000 0.251 195 Y C 1.488 177.399 175.900 0.018 0.000 1.172 195 Y CA -0.313 57.794 58.100 0.013 0.000 1.186 195 Y CB 0.618 39.084 38.460 0.010 0.000 1.216 195 Y HN -0.109 nan 8.280 nan 0.000 0.540 196 V N 0.183 120.163 119.914 0.110 0.000 2.231 196 V HA -0.343 3.758 4.120 -0.030 0.000 0.248 196 V C 1.772 177.910 176.094 0.073 0.000 1.054 196 V CA 2.428 64.776 62.300 0.081 0.000 1.015 196 V CB -0.208 31.640 31.823 0.042 0.000 0.638 196 V HN 0.393 nan 8.190 nan 0.000 0.444 197 D N -0.477 119.954 120.400 0.052 0.000 2.144 197 D HA -0.110 4.512 4.640 -0.030 0.000 0.200 197 D C 1.953 178.294 176.300 0.067 0.000 0.978 197 D CA 1.012 55.039 54.000 0.046 0.000 0.833 197 D CB -0.221 40.593 40.800 0.023 0.000 0.961 197 D HN 0.352 nan 8.370 nan 0.000 0.470 198 L N 1.214 122.494 121.223 0.095 0.000 2.027 198 L HA -0.068 4.254 4.340 -0.030 0.000 0.206 198 L C 2.182 179.123 176.870 0.119 0.000 1.074 198 L CA 1.555 56.465 54.840 0.116 0.000 0.745 198 L CB -0.315 41.845 42.059 0.168 0.000 0.898 198 L HN -0.171 nan 8.230 nan 0.000 0.433 199 R N -0.278 120.305 120.500 0.138 0.000 2.091 199 R HA -0.175 4.146 4.340 -0.030 0.000 0.238 199 R C 1.906 178.266 176.300 0.100 0.000 1.136 199 R CA 1.670 57.847 56.100 0.129 0.000 0.959 199 R CB -0.587 29.785 30.300 0.119 0.000 0.856 199 R HN 0.463 nan 8.270 nan 0.000 0.437 200 D N 0.436 120.885 120.400 0.082 0.000 2.149 200 D HA -0.139 4.483 4.640 -0.030 0.000 0.198 200 D C 1.728 178.063 176.300 0.058 0.000 0.990 200 D CA 1.251 55.290 54.000 0.064 0.000 0.839 200 D CB -0.073 40.758 40.800 0.052 0.000 0.948 200 D HN 0.188 nan 8.370 nan 0.000 0.460 201 K N -0.136 120.300 120.400 0.061 0.000 2.063 201 K HA -0.071 4.231 4.320 -0.030 0.000 0.208 201 K C 2.250 178.884 176.600 0.056 0.000 1.048 201 K CA 0.989 57.310 56.287 0.057 0.000 0.928 201 K CB -0.082 32.457 32.500 0.066 0.000 0.713 201 K HN 0.154 nan 8.250 nan 0.000 0.442 202 M N 0.569 120.205 119.600 0.060 0.000 2.086 202 M HA -0.172 4.289 4.480 -0.030 0.000 0.261 202 M C 2.251 178.566 176.300 0.024 0.000 1.067 202 M CA 1.405 56.726 55.300 0.034 0.000 1.116 202 M CB -0.312 32.308 32.600 0.033 0.000 1.348 202 M HN 0.174 nan 8.290 nan 0.000 0.407 203 L N -0.117 121.137 121.223 0.052 0.000 1.990 203 L HA -0.257 4.065 4.340 -0.030 0.000 0.213 203 L C 2.426 179.315 176.870 0.033 0.000 1.072 203 L CA 1.734 56.605 54.840 0.051 0.000 0.755 203 L CB -0.527 41.573 42.059 0.068 0.000 0.889 203 L HN 0.350 nan 8.230 nan 0.000 0.432 204 T N -0.256 114.317 114.554 0.033 0.000 2.720 204 T HA -0.166 4.165 4.350 -0.030 0.000 0.268 204 T C 1.618 176.325 174.700 0.011 0.000 1.037 204 T CA 1.556 63.670 62.100 0.023 0.000 1.144 204 T CB -0.299 68.582 68.868 0.021 0.000 0.864 204 T HN 0.347 nan 8.240 nan 0.000 0.444 205 N N 1.133 119.835 118.700 0.002 0.000 2.166 205 N HA 0.039 4.761 4.740 -0.030 0.000 0.186 205 N C 1.844 177.357 175.510 0.006 0.000 1.019 205 N CA 0.756 53.793 53.050 -0.021 0.000 0.856 205 N CB -0.494 37.979 38.487 -0.023 0.000 0.993 205 N HN 0.356 nan 8.380 nan 0.000 0.426 206 L N 0.491 121.706 121.223 -0.014 0.000 2.027 206 L HA -0.050 4.272 4.340 -0.030 0.000 0.206 206 L C 2.141 179.110 176.870 0.165 0.000 1.074 206 L CA 0.796 55.616 54.840 -0.033 0.000 0.745 206 L CB -0.362 41.510 42.059 -0.312 0.000 0.898 206 L HN 0.076 nan 8.230 nan 0.000 0.433 207 I N 0.151 120.774 120.570 0.088 0.000 2.208 207 I HA -0.307 3.844 4.170 -0.030 0.000 0.245 207 I C 2.038 178.196 176.117 0.067 0.000 1.097 207 I CA 1.201 62.554 61.300 0.089 0.000 1.363 207 I CB -0.445 37.587 38.000 0.054 0.000 1.051 207 I HN 0.351 nan 8.210 nan 0.000 0.413 208 N N 0.126 118.851 118.700 0.041 0.000 2.381 208 N HA -0.105 4.616 4.740 -0.030 0.000 0.182 208 N C 1.509 177.028 175.510 0.015 0.000 1.025 208 N CA 0.908 53.965 53.050 0.012 0.000 0.888 208 N CB -0.147 38.330 38.487 -0.017 0.000 0.965 208 N HN 0.122 nan 8.380 nan 0.000 0.438 209 S N -0.965 114.779 115.700 0.072 0.000 2.614 209 S HA 0.325 4.777 4.470 -0.030 0.000 0.230 209 S C 1.118 175.723 174.600 0.008 0.000 0.952 209 S CA 0.282 58.528 58.200 0.077 0.000 0.949 209 S CB -0.050 63.268 63.200 0.197 0.000 0.786 209 S HN 0.555 nan 8.310 nan 0.000 0.478 210 G N 0.902 109.695 108.800 -0.013 0.000 2.157 210 G HA2 -0.246 3.696 3.960 -0.030 0.000 0.248 210 G HA3 -0.246 3.696 3.960 -0.030 0.000 0.248 210 G C 0.010 174.784 174.900 -0.209 0.000 0.979 210 G CA -0.443 44.582 45.100 -0.126 0.000 0.650 210 G HN 0.457 nan 8.290 nan 0.000 0.529 211 F N 0.429 120.304 119.950 -0.125 0.000 2.484 211 F HA 0.545 5.054 4.527 -0.030 0.000 0.360 211 F C 1.212 176.943 175.800 -0.114 0.000 1.101 211 F CA -0.145 57.755 58.000 -0.167 0.000 1.251 211 F CB 0.661 39.529 39.000 -0.219 0.000 1.132 211 F HN -0.025 nan 8.300 nan 0.000 0.570 212 I N 4.949 125.532 120.570 0.023 0.000 2.312 212 I HA 0.194 4.346 4.170 -0.030 0.000 0.290 212 I C -0.857 175.218 176.117 -0.068 0.000 1.008 212 I CA -0.223 61.060 61.300 -0.029 0.000 1.226 212 I CB 0.689 38.637 38.000 -0.088 0.000 1.371 212 I HN 0.229 nan 8.210 nan 0.000 0.468 213 L N 7.286 128.511 121.223 0.004 0.000 2.298 213 L HA 0.547 4.869 4.340 -0.030 0.000 0.284 213 L C -0.034 176.944 176.870 0.180 0.000 1.013 213 L CA -0.092 54.779 54.840 0.051 0.000 0.824 213 L CB 1.269 43.378 42.059 0.082 0.000 1.221 213 L HN 0.719 nan 8.230 nan 0.000 0.418 214 E N 1.775 122.233 120.200 0.431 0.000 2.489 214 E HA 0.333 4.665 4.350 -0.030 0.000 0.201 214 E C -0.590 176.048 176.600 0.064 0.000 0.752 214 E CA -1.009 55.508 56.400 0.196 0.000 0.948 214 E CB 1.507 31.278 29.700 0.119 0.000 1.871 214 E HN 0.274 nan 8.360 nan 0.000 0.383 215 K N 0.519 120.892 120.400 -0.045 0.000 2.491 215 K HA -0.016 4.286 4.320 -0.030 0.000 0.279 215 K C 0.376 176.786 176.600 -0.318 0.000 1.026 215 K CA 1.438 57.654 56.287 -0.119 0.000 1.070 215 K CB -0.033 32.416 32.500 -0.084 0.000 0.887 215 K HN 0.744 nan 8.250 nan 0.000 0.481 216 G N 3.188 111.840 108.800 -0.247 0.000 2.176 216 G HA2 -0.245 3.697 3.960 -0.030 0.000 0.253 216 G HA3 -0.245 3.697 3.960 -0.030 0.000 0.253 216 G C -0.444 174.159 174.900 -0.495 0.000 0.979 216 G CA 0.207 45.115 45.100 -0.320 0.000 0.641 216 G HN 0.824 nan 8.290 nan 0.000 0.530 217 H N 0.711 119.675 119.070 -0.177 0.000 2.457 217 H HA 0.746 5.284 4.556 -0.030 0.000 0.335 217 H C 0.502 175.709 175.328 -0.201 0.000 1.115 217 H CA -0.284 55.590 56.048 -0.288 0.000 1.219 217 H CB 1.035 30.730 29.762 -0.113 0.000 1.471 217 H HN 0.637 nan 8.280 nan 0.000 0.491 218 H N 0.479 119.626 119.070 0.128 0.000 3.017 218 H HA 0.333 4.871 4.556 -0.031 0.000 0.346 218 H C -1.162 174.197 175.328 0.051 0.000 1.286 218 H CA -1.080 55.002 56.048 0.057 0.000 1.120 218 H CB 2.059 31.816 29.762 -0.009 0.000 1.860 218 H HN 0.571 nan 8.280 nan 0.000 0.542 219 E N 1.915 122.242 120.200 0.212 0.000 2.151 219 E HA 0.455 4.787 4.350 -0.030 0.000 0.275 219 E C -1.324 175.303 176.600 0.044 0.000 0.936 219 E CA -0.774 55.708 56.400 0.137 0.000 0.777 219 E CB 1.649 31.414 29.700 0.108 0.000 1.108 219 E HN 0.420 nan 8.360 nan 0.000 0.401 220 V N 2.271 122.184 119.914 -0.002 0.000 2.789 220 V HA 0.777 4.879 4.120 -0.030 0.000 0.311 220 V C 0.212 176.256 176.094 -0.082 0.000 1.073 220 V CA -0.814 61.404 62.300 -0.136 0.000 0.921 220 V CB 1.917 33.556 31.823 -0.308 0.000 1.009 220 V HN 0.749 nan 8.190 nan 0.000 0.426 221 G N 0.661 109.460 108.800 -0.002 0.000 2.638 221 G HA2 0.622 4.564 3.960 -0.030 0.000 0.302 221 G HA3 0.622 4.564 3.960 -0.030 0.000 0.302 221 G C -1.234 173.799 174.900 0.221 0.000 1.365 221 G CA -0.603 44.517 45.100 0.034 0.000 0.987 221 G HN 0.792 nan 8.290 nan 0.000 0.495 222 S N 0.747 116.504 115.700 0.095 0.000 2.776 222 S HA 0.616 5.067 4.470 -0.030 0.000 0.284 222 S C 0.876 175.495 174.600 0.033 0.000 1.160 222 S CA 0.911 59.170 58.200 0.098 0.000 1.051 222 S CB 0.219 63.448 63.200 0.049 0.000 1.037 222 S HN 2.468 nan 8.310 nan 0.000 0.485 223 G N 4.395 113.261 108.800 0.110 0.000 2.634 223 G HA2 -0.290 3.652 3.960 -0.030 0.000 0.309 223 G HA3 -0.290 3.652 3.960 -0.030 0.000 0.309 223 G C 0.961 175.921 174.900 0.100 0.000 1.265 223 G CA 0.394 45.598 45.100 0.173 0.000 0.998 223 G HN 1.652 nan 8.290 nan 0.000 0.551 224 G N 0.243 109.064 108.800 0.035 0.000 2.920 224 G HA2 0.363 4.305 3.960 -0.030 0.000 0.208 224 G HA3 0.363 4.305 3.960 -0.030 0.000 0.208 224 G C 0.748 175.304 174.900 -0.574 0.000 1.159 224 G CA 1.248 46.130 45.100 -0.364 0.000 0.784 224 G HN 0.781 nan 8.290 nan 0.000 0.535 225 Q N 0.136 119.584 119.800 -0.588 0.000 2.230 225 Q HA 0.640 4.962 4.340 -0.030 0.000 0.248 225 Q C -0.618 174.961 176.000 -0.702 0.000 0.915 225 Q CA -0.417 54.812 55.803 -0.957 0.000 0.900 225 Q CB 1.422 29.548 28.738 -1.020 0.000 1.229 225 Q HN 0.184 nan 8.270 nan 0.000 0.439 226 A N 3.109 125.348 122.820 -0.968 0.000 2.606 226 A HA 0.649 4.951 4.320 -0.030 0.000 0.293 226 A C -1.707 175.344 177.584 -0.889 0.000 1.082 226 A CA -0.605 50.925 52.037 -0.845 0.000 0.685 226 A CB 2.124 20.637 19.000 -0.813 0.000 1.284 226 A HN 0.757 nan 8.150 nan 0.000 0.408 227 E N 0.526 120.526 120.200 -0.334 0.000 2.335 227 E HA 0.606 4.938 4.350 -0.030 0.000 0.280 227 E C -2.049 174.668 176.600 0.194 0.000 0.918 227 E CA -0.455 55.950 56.400 0.007 0.000 0.765 227 E CB 1.661 31.359 29.700 -0.003 0.000 1.218 227 E HN 0.568 nan 8.360 nan 0.000 0.425 228 I N 4.456 125.263 120.570 0.396 0.000 2.439 228 I HA 0.275 4.426 4.170 -0.030 0.000 0.285 228 I C -0.285 175.960 176.117 0.214 0.000 1.021 228 I CA -0.965 60.527 61.300 0.320 0.000 1.091 228 I CB 1.323 39.544 38.000 0.368 0.000 1.242 228 I HN 0.427 nan 8.210 nan 0.000 0.439 229 N N 6.414 125.138 118.700 0.040 0.000 2.482 229 N HA 0.558 5.280 4.740 -0.030 0.000 0.279 229 N C -1.124 174.315 175.510 -0.119 0.000 1.182 229 N CA -0.298 52.643 53.050 -0.182 0.000 0.969 229 N CB 1.505 39.873 38.487 -0.199 0.000 1.201 229 N HN 0.526 nan 8.380 nan 0.000 0.523 230 Y N -3.750 116.416 120.300 -0.224 0.000 2.689 230 Y HA 0.353 4.885 4.550 -0.031 0.000 0.333 230 Y C -0.315 175.254 175.900 -0.551 0.000 1.208 230 Y CA -1.374 56.421 58.100 -0.509 0.000 1.055 230 Y CB 0.513 38.922 38.460 -0.086 0.000 1.304 230 Y HN 0.614 nan 8.280 nan 0.000 0.455 231 Q N 2.105 121.651 119.800 -0.424 0.000 2.330 231 Q HA 0.249 4.570 4.340 -0.030 0.000 0.279 231 Q C -0.412 175.544 176.000 -0.074 0.000 1.024 231 Q CA -0.488 55.169 55.803 -0.243 0.000 0.900 231 Q CB 0.371 28.930 28.738 -0.299 0.000 1.221 231 Q HN 0.587 nan 8.270 nan 0.000 0.396 232 F N 2.145 122.115 119.950 0.034 0.000 2.527 232 F HA 0.360 4.868 4.527 -0.031 0.000 0.316 232 F C 0.063 175.927 175.800 0.107 0.000 1.258 232 F CA -0.574 57.460 58.000 0.058 0.000 1.314 232 F CB 0.261 39.258 39.000 -0.006 0.000 1.200 232 F HN 0.540 nan 8.300 nan 0.000 0.577 233 N N -1.517 117.465 118.700 0.470 0.000 2.927 233 N HA 0.252 4.974 4.740 -0.030 0.000 0.248 233 N C -1.595 174.245 175.510 0.551 0.000 1.443 233 N CA -0.229 53.064 53.050 0.406 0.000 0.870 233 N CB 2.031 40.677 38.487 0.264 0.000 1.444 233 N HN 0.901 nan 8.380 nan 0.000 0.519 234 S N 0.200 116.146 115.700 0.409 0.000 2.579 234 S HA 0.134 4.585 4.470 -0.030 0.000 0.275 234 S C 1.849 176.569 174.600 0.199 0.000 1.345 234 S CA -0.471 57.833 58.200 0.172 0.000 1.031 234 S CB 0.551 63.759 63.200 0.012 0.000 0.892 234 S HN 0.614 nan 8.310 nan 0.000 0.529 235 L N 1.332 122.664 121.223 0.181 0.000 1.976 235 L HA -0.206 4.116 4.340 -0.030 0.000 0.223 235 L C 2.499 179.456 176.870 0.146 0.000 1.081 235 L CA 2.238 57.174 54.840 0.159 0.000 0.784 235 L CB -0.582 41.531 42.059 0.091 0.000 0.896 235 L HN 0.833 nan 8.230 nan 0.000 0.438 236 L N -0.434 120.824 121.223 0.058 0.000 1.990 236 L HA -0.319 4.003 4.340 -0.030 0.000 0.213 236 L C 2.318 179.279 176.870 0.153 0.000 1.072 236 L CA 2.302 57.188 54.840 0.076 0.000 0.755 236 L CB -0.902 41.121 42.059 -0.059 0.000 0.889 236 L HN 0.393 nan 8.230 nan 0.000 0.432 237 H N -1.093 118.083 119.070 0.177 0.000 2.495 237 H HA 0.065 4.603 4.556 -0.031 0.000 0.287 237 H C 2.150 177.567 175.328 0.148 0.000 1.033 237 H CA 0.534 56.662 56.048 0.133 0.000 1.307 237 H CB -0.041 29.773 29.762 0.087 0.000 1.401 237 H HN 0.564 nan 8.280 nan 0.000 0.555 238 A N 1.208 124.223 122.820 0.326 0.000 1.902 238 A HA -0.132 4.170 4.320 -0.030 0.000 0.217 238 A C 2.522 180.357 177.584 0.417 0.000 1.181 238 A CA 1.393 53.660 52.037 0.384 0.000 0.623 238 A CB -0.846 18.394 19.000 0.400 0.000 0.818 238 A HN 0.462 nan 8.150 nan 0.000 0.443 239 A N -0.118 122.874 122.820 0.288 0.000 1.898 239 A HA -0.156 4.145 4.320 -0.030 0.000 0.216 239 A C 1.793 179.189 177.584 -0.314 0.000 1.181 239 A CA 1.701 53.599 52.037 -0.232 0.000 0.620 239 A CB -0.544 18.042 19.000 -0.691 0.000 0.819 239 A HN 0.473 nan 8.150 nan 0.000 0.442 240 D N 0.384 120.780 120.400 -0.006 0.000 2.104 240 D HA -0.154 4.468 4.640 -0.030 0.000 0.194 240 D C 1.273 177.606 176.300 0.055 0.000 0.994 240 D CA 1.550 55.611 54.000 0.101 0.000 0.830 240 D CB -0.396 40.521 40.800 0.195 0.000 0.959 240 D HN 0.359 nan 8.370 nan 0.000 0.452 241 D N 0.070 120.519 120.400 0.081 0.000 2.149 241 D HA -0.149 4.472 4.640 -0.030 0.000 0.198 241 D C 1.978 178.449 176.300 0.284 0.000 0.990 241 D CA 0.636 54.682 54.000 0.077 0.000 0.839 241 D CB -0.238 40.614 40.800 0.086 0.000 0.948 241 D HN 0.142 nan 8.370 nan 0.000 0.460 242 M N 0.711 120.464 119.600 0.256 0.000 2.099 242 M HA -0.129 4.333 4.480 -0.030 0.000 0.262 242 M C 1.762 178.155 176.300 0.155 0.000 1.067 242 M CA 1.459 56.915 55.300 0.260 0.000 1.124 242 M CB -0.383 32.296 32.600 0.131 0.000 1.353 242 M HN -0.185 nan 8.290 nan 0.000 0.410 243 Q N -0.174 119.637 119.800 0.019 0.000 2.096 243 Q HA -0.160 4.162 4.340 -0.030 0.000 0.204 243 Q C 2.204 178.259 176.000 0.093 0.000 0.982 243 Q CA 1.641 57.446 55.803 0.002 0.000 0.850 243 Q CB -1.026 27.705 28.738 -0.011 0.000 0.901 243 Q HN 0.543 nan 8.270 nan 0.000 0.422 244 L N -0.148 121.177 121.223 0.169 0.000 2.109 244 L HA -0.142 4.180 4.340 -0.030 0.000 0.207 244 L C 2.254 179.334 176.870 0.350 0.000 1.086 244 L CA 1.479 56.476 54.840 0.262 0.000 0.760 244 L CB -0.826 41.375 42.059 0.236 0.000 0.910 244 L HN 0.140 nan 8.230 nan 0.000 0.437 245 Y N 0.770 121.197 120.300 0.212 0.000 2.053 245 Y HA -0.326 4.206 4.550 -0.030 0.000 0.277 245 Y C 2.443 178.315 175.900 -0.047 0.000 1.159 245 Y CA 2.405 60.479 58.100 -0.043 0.000 1.125 245 Y CB -0.272 38.207 38.460 0.031 0.000 0.969 245 Y HN 0.174 nan 8.280 nan 0.000 0.492 246 K N -1.151 119.180 120.400 -0.114 0.000 2.063 246 K HA -0.260 4.042 4.320 -0.030 0.000 0.208 246 K C 2.039 178.526 176.600 -0.188 0.000 1.048 246 K CA 1.803 57.847 56.287 -0.406 0.000 0.928 246 K CB -0.725 31.419 32.500 -0.592 0.000 0.713 246 K HN 0.434 nan 8.250 nan 0.000 0.442 247 Y N 1.613 121.818 120.300 -0.157 0.000 2.165 247 Y HA -0.233 4.299 4.550 -0.030 0.000 0.286 247 Y C 1.826 177.679 175.900 -0.078 0.000 1.155 247 Y CA 1.462 59.496 58.100 -0.110 0.000 1.164 247 Y CB -0.132 38.302 38.460 -0.043 0.000 0.978 247 Y HN -0.034 nan 8.280 nan 0.000 0.513 248 I N -0.775 119.775 120.570 -0.032 0.000 2.286 248 I HA -0.275 3.877 4.170 -0.030 0.000 0.245 248 I C 2.036 178.058 176.117 -0.159 0.000 1.104 248 I CA 0.522 61.838 61.300 0.026 0.000 1.397 248 I CB -0.296 37.761 38.000 0.096 0.000 1.072 248 I HN 0.209 nan 8.210 nan 0.000 0.417 249 I N 1.112 121.474 120.570 -0.346 0.000 2.179 249 I HA -0.276 3.875 4.170 -0.030 0.000 0.242 249 I C 2.408 178.309 176.117 -0.360 0.000 1.088 249 I CA 1.755 62.769 61.300 -0.477 0.000 1.357 249 I CB -1.196 36.269 38.000 -0.891 0.000 1.051 249 I HN 0.235 nan 8.210 nan 0.000 0.409 250 K N 0.523 120.749 120.400 -0.290 0.000 2.057 250 K HA -0.128 4.174 4.320 -0.030 0.000 0.207 250 K C 1.835 178.266 176.600 -0.282 0.000 1.049 250 K CA 1.232 57.397 56.287 -0.204 0.000 0.931 250 K CB -0.101 32.304 32.500 -0.159 0.000 0.714 250 K HN 0.366 nan 8.250 nan 0.000 0.440 251 N N -0.084 118.253 118.700 -0.604 0.000 2.376 251 N HA -0.046 4.675 4.740 -0.030 0.000 0.177 251 N C 1.552 176.622 175.510 -0.733 0.000 1.024 251 N CA 1.024 53.508 53.050 -0.944 0.000 0.893 251 N CB 0.088 37.423 38.487 -1.921 0.000 0.980 251 N HN 0.147 nan 8.380 nan 0.000 0.439 252 T N 1.441 115.768 114.554 -0.377 0.000 2.708 252 T HA -0.086 4.246 4.350 -0.030 0.000 0.266 252 T C 2.107 176.805 174.700 -0.003 0.000 1.037 252 T CA 1.359 63.468 62.100 0.015 0.000 1.146 252 T CB -0.258 68.668 68.868 0.096 0.000 0.865 252 T HN 0.282 nan 8.240 nan 0.000 0.435 253 A N 1.322 124.122 122.820 -0.033 0.000 1.883 253 A HA -0.143 4.159 4.320 -0.030 0.000 0.217 253 A C 2.176 179.793 177.584 0.054 0.000 1.186 253 A CA 1.419 53.473 52.037 0.028 0.000 0.624 253 A CB -1.141 17.881 19.000 0.037 0.000 0.822 253 A HN 0.719 nan 8.150 nan 0.000 0.444 254 W N 0.538 121.751 121.300 -0.144 0.000 2.355 254 W HA -0.177 4.466 4.660 -0.029 0.000 0.309 254 W C 2.105 178.574 176.519 -0.084 0.000 1.206 254 W CA 1.984 59.257 57.345 -0.120 0.000 1.284 254 W CB -0.348 28.998 29.460 -0.189 0.000 1.145 254 W HN 0.489 nan 8.180 nan 0.000 0.502 255 Q N -0.515 119.337 119.800 0.087 0.000 2.364 255 Q HA -0.124 4.198 4.340 -0.030 0.000 0.207 255 Q C 0.836 176.840 176.000 0.007 0.000 0.970 255 Q CA 0.819 56.659 55.803 0.062 0.000 0.888 255 Q CB -0.225 28.590 28.738 0.127 0.000 0.951 255 Q HN 0.310 nan 8.270 nan 0.000 0.469 256 N N -0.642 118.052 118.700 -0.009 0.000 2.321 256 N HA 0.089 4.811 4.740 -0.030 0.000 0.242 256 N C 0.200 175.679 175.510 -0.051 0.000 1.141 256 N CA 0.540 53.584 53.050 -0.010 0.000 0.864 256 N CB 1.412 39.916 38.487 0.029 0.000 1.100 256 N HN 0.255 nan 8.380 nan 0.000 0.510 257 G N 1.172 109.890 108.800 -0.138 0.000 2.160 257 G HA2 -0.263 3.679 3.960 -0.030 0.000 0.251 257 G HA3 -0.263 3.679 3.960 -0.030 0.000 0.251 257 G C 0.203 175.010 174.900 -0.154 0.000 1.008 257 G CA 0.530 45.519 45.100 -0.184 0.000 0.724 257 G HN 0.215 nan 8.290 nan 0.000 0.514 258 K N -0.918 119.411 120.400 -0.119 0.000 2.331 258 K HA 0.841 5.143 4.320 -0.030 0.000 0.238 258 K C -0.482 176.120 176.600 0.002 0.000 1.058 258 K CA -0.225 56.055 56.287 -0.012 0.000 0.871 258 K CB 1.724 34.275 32.500 0.084 0.000 1.292 258 K HN 0.278 nan 8.250 nan 0.000 0.470 259 T N -0.223 114.413 114.554 0.137 0.000 3.071 259 T HA 0.402 4.734 4.350 -0.030 0.000 0.311 259 T C -1.489 173.373 174.700 0.270 0.000 1.042 259 T CA -0.547 61.706 62.100 0.255 0.000 1.028 259 T CB 1.021 70.061 68.868 0.286 0.000 1.068 259 T HN 0.142 nan 8.240 nan 0.000 0.451 260 V N 4.017 124.070 119.914 0.230 0.000 2.547 260 V HA 0.780 4.882 4.120 -0.030 0.000 0.299 260 V C 0.473 176.695 176.094 0.214 0.000 1.040 260 V CA -0.500 61.895 62.300 0.159 0.000 0.913 260 V CB 1.961 33.780 31.823 -0.007 0.000 0.992 260 V HN 1.001 nan 8.190 nan 0.000 0.449 261 T N 3.396 118.084 114.554 0.224 0.000 2.861 261 T HA 0.525 4.857 4.350 -0.030 0.000 0.287 261 T C -0.162 174.623 174.700 0.142 0.000 1.003 261 T CA -0.253 61.994 62.100 0.245 0.000 0.977 261 T CB 0.737 69.784 68.868 0.298 0.000 0.996 261 T HN 0.385 nan 8.240 nan 0.000 0.448 262 F N 3.624 123.685 119.950 0.185 0.000 2.693 262 F HA 0.337 4.846 4.527 -0.030 0.000 0.303 262 F C 1.340 177.236 175.800 0.160 0.000 1.097 262 F CA -0.620 57.495 58.000 0.192 0.000 1.330 262 F CB 0.152 39.240 39.000 0.146 0.000 1.067 262 F HN 0.526 nan 8.300 nan 0.000 0.565 263 M N 0.020 119.774 119.600 0.257 0.000 2.249 263 M HA 0.193 4.655 4.480 -0.030 0.000 0.340 263 M C -1.967 174.420 176.300 0.146 0.000 1.166 263 M CA -1.284 54.111 55.300 0.158 0.000 1.115 263 M CB 0.295 32.938 32.600 0.072 0.000 1.606 263 M HN -0.227 nan 8.290 nan 0.000 0.448 264 P HA -0.094 nan 4.420 nan 0.000 0.216 264 P C -0.243 177.099 177.300 0.070 0.000 1.150 264 P CA 1.691 64.836 63.100 0.075 0.000 0.837 264 P CB 0.127 31.835 31.700 0.012 0.000 0.786 265 K N -1.330 119.091 120.400 0.034 0.000 2.950 265 K HA 0.206 4.508 4.320 -0.030 0.000 0.199 265 K C -2.270 174.305 176.600 -0.041 0.000 1.144 265 K CA -1.416 54.880 56.287 0.015 0.000 0.983 265 K CB 0.542 33.045 32.500 0.006 0.000 1.187 265 K HN -0.115 nan 8.250 nan 0.000 0.595 266 P HA 0.004 nan 4.420 nan 0.000 0.226 266 P C -0.283 176.950 177.300 -0.112 0.000 1.161 266 P CA 0.362 63.393 63.100 -0.116 0.000 0.804 266 P CB 0.672 32.359 31.700 -0.022 0.000 0.829 267 L N 0.053 121.217 121.223 -0.100 0.000 2.313 267 L HA 0.401 4.723 4.340 -0.030 0.000 0.283 267 L C -0.034 176.902 176.870 0.111 0.000 1.013 267 L CA -1.368 53.456 54.840 -0.027 0.000 0.816 267 L CB 1.337 43.365 42.059 -0.050 0.000 1.236 267 L HN -0.167 nan 8.230 nan 0.000 0.419 268 F N 3.035 122.987 119.950 0.002 0.000 2.467 268 F HA 0.487 4.995 4.527 -0.032 0.000 0.362 268 F C 1.124 176.987 175.800 0.105 0.000 1.090 268 F CA 0.059 58.078 58.000 0.032 0.000 1.202 268 F CB 0.891 39.908 39.000 0.029 0.000 1.113 268 F HN 0.697 nan 8.300 nan 0.000 0.541 269 G N 3.670 112.134 108.800 -0.559 0.000 2.176 269 G HA2 -0.214 3.728 3.960 -0.030 0.000 0.252 269 G HA3 -0.214 3.728 3.960 -0.030 0.000 0.252 269 G C -0.572 174.283 174.900 -0.075 0.000 1.024 269 G CA 0.242 45.064 45.100 -0.462 0.000 0.755 269 G HN 0.885 nan 8.290 nan 0.000 0.507 270 D N -1.099 119.317 120.400 0.027 0.000 2.583 270 D HA 0.373 4.995 4.640 -0.030 0.000 0.248 270 D C -0.043 176.324 176.300 0.110 0.000 1.209 270 D CA -0.760 53.324 54.000 0.139 0.000 0.848 270 D CB 1.044 42.063 40.800 0.365 0.000 1.431 270 D HN 0.015 nan 8.370 nan 0.000 0.436 271 N N -0.205 118.577 118.700 0.136 0.000 2.357 271 N HA 0.233 4.955 4.740 -0.030 0.000 0.257 271 N C 0.220 175.838 175.510 0.180 0.000 1.250 271 N CA 0.604 53.712 53.050 0.096 0.000 0.862 271 N CB 0.641 39.150 38.487 0.038 0.000 1.066 271 N HN 0.393 nan 8.380 nan 0.000 0.468 272 G N 1.225 110.080 108.800 0.092 0.000 2.616 272 G HA2 0.284 4.226 3.960 -0.030 0.000 0.268 272 G HA3 0.284 4.226 3.960 -0.030 0.000 0.268 272 G C -0.806 174.166 174.900 0.120 0.000 1.213 272 G CA -0.475 44.694 45.100 0.115 0.000 0.926 272 G HN 0.541 nan 8.290 nan 0.000 0.523 273 S N -0.616 115.160 115.700 0.127 0.000 2.474 273 S HA 0.642 5.094 4.470 -0.030 0.000 0.321 273 S C 0.516 175.149 174.600 0.056 0.000 1.080 273 S CA -0.317 57.930 58.200 0.078 0.000 1.106 273 S CB 1.311 64.589 63.200 0.131 0.000 0.984 273 S HN 0.953 nan 8.310 nan 0.000 0.464 274 G N 1.618 110.412 108.800 -0.010 0.000 2.597 274 G HA2 0.704 4.646 3.960 -0.030 0.000 0.317 274 G HA3 0.704 4.646 3.960 -0.030 0.000 0.317 274 G C -1.017 173.859 174.900 -0.040 0.000 1.230 274 G CA -0.750 44.332 45.100 -0.029 0.000 0.996 274 G HN 0.606 nan 8.290 nan 0.000 0.490 275 M N 1.436 121.037 119.600 0.003 0.000 2.007 275 M HA 0.321 4.783 4.480 -0.030 0.000 0.285 275 M C -1.121 175.256 176.300 0.129 0.000 0.893 275 M CA -0.506 54.837 55.300 0.071 0.000 0.925 275 M CB 0.523 33.231 32.600 0.180 0.000 1.568 275 M HN 0.702 nan 8.290 nan 0.000 0.414 276 H N 2.823 121.948 119.070 0.091 0.000 2.848 276 H HA 0.215 4.753 4.556 -0.030 0.000 0.317 276 H C -0.602 174.779 175.328 0.089 0.000 1.046 276 H CA -0.506 55.569 56.048 0.044 0.000 1.470 276 H CB 0.571 30.351 29.762 0.030 0.000 1.483 276 H HN 0.626 nan 8.280 nan 0.000 0.548 277 C N 5.406 124.821 119.300 0.192 0.000 2.264 277 C HA 0.171 4.613 4.460 -0.030 0.000 0.322 277 C C 0.345 175.345 174.990 0.016 0.000 1.210 277 C CA -0.908 58.228 59.018 0.196 0.000 1.539 277 C CB -0.818 27.137 27.740 0.358 0.000 2.167 277 C HN 0.820 nan 8.230 nan 0.000 0.463 278 H N 2.434 121.511 119.070 0.011 0.000 2.610 278 H HA 0.337 4.874 4.556 -0.031 0.000 0.336 278 H C -0.296 174.856 175.328 -0.293 0.000 1.087 278 H CA 0.382 56.372 56.048 -0.097 0.000 1.405 278 H CB 1.056 30.765 29.762 -0.089 0.000 1.460 278 H HN 0.658 nan 8.280 nan 0.000 0.538 279 Q N 1.399 121.027 119.800 -0.286 0.000 2.315 279 Q HA 0.406 4.728 4.340 -0.030 0.000 0.273 279 Q C -1.104 174.638 176.000 -0.430 0.000 1.053 279 Q CA -0.832 54.621 55.803 -0.584 0.000 0.817 279 Q CB 2.810 31.151 28.738 -0.661 0.000 1.326 279 Q HN 0.780 nan 8.270 nan 0.000 0.423 280 S N 1.513 117.002 115.700 -0.352 0.000 2.550 280 S HA 0.714 5.166 4.470 -0.030 0.000 0.270 280 S C -1.339 173.277 174.600 0.026 0.000 1.145 280 S CA -0.829 57.281 58.200 -0.150 0.000 0.852 280 S CB 1.006 64.245 63.200 0.065 0.000 1.119 280 S HN 0.499 nan 8.310 nan 0.000 0.465 281 L N 1.427 122.684 121.223 0.056 0.000 2.325 281 L HA 0.695 5.017 4.340 -0.030 0.000 0.278 281 L C -1.247 175.801 176.870 0.297 0.000 1.023 281 L CA -0.520 54.418 54.840 0.164 0.000 0.811 281 L CB 1.257 43.358 42.059 0.070 0.000 1.249 281 L HN 0.723 nan 8.230 nan 0.000 0.431 282 W N 2.030 123.343 121.300 0.023 0.000 2.936 282 W HA 0.604 5.245 4.660 -0.030 0.000 0.338 282 W C -0.432 176.109 176.519 0.037 0.000 1.121 282 W CA -0.702 56.683 57.345 0.067 0.000 1.209 282 W CB 1.790 31.368 29.460 0.196 0.000 1.420 282 W HN 0.198 nan 8.180 nan 0.000 0.516 283 K N 2.012 122.532 120.400 0.201 0.000 2.482 283 K HA 0.200 4.502 4.320 -0.030 0.000 0.251 283 K C -0.729 175.949 176.600 0.130 0.000 0.936 283 K CA -0.415 55.950 56.287 0.130 0.000 0.791 283 K CB 1.277 33.810 32.500 0.056 0.000 1.213 283 K HN 0.578 nan 8.250 nan 0.000 0.428 284 D N 3.087 123.563 120.400 0.127 0.000 2.686 284 D HA -0.197 4.425 4.640 -0.030 0.000 0.235 284 D C 0.589 176.982 176.300 0.155 0.000 1.160 284 D CA 1.739 55.806 54.000 0.112 0.000 0.645 284 D CB -1.020 39.821 40.800 0.068 0.000 1.039 284 D HN 1.103 nan 8.370 nan 0.000 0.423 285 G N -1.329 107.622 108.800 0.252 0.000 2.166 285 G HA2 -0.110 3.831 3.960 -0.030 0.000 0.260 285 G HA3 -0.110 3.831 3.960 -0.030 0.000 0.260 285 G C 0.338 175.500 174.900 0.438 0.000 0.986 285 G CA 0.837 46.148 45.100 0.351 0.000 0.683 285 G HN 1.224 nan 8.290 nan 0.000 0.527 286 A N 0.261 123.232 122.820 0.253 0.000 2.365 286 A HA 0.915 5.217 4.320 -0.030 0.000 0.318 286 A C -2.289 174.926 177.584 -0.614 0.000 1.091 286 A CA -1.488 50.480 52.037 -0.115 0.000 0.763 286 A CB 2.227 21.175 19.000 -0.086 0.000 1.248 286 A HN 0.134 nan 8.150 nan 0.000 0.442 287 P HA 0.288 nan 4.420 nan 0.000 0.274 287 P C -0.128 176.781 177.300 -0.651 0.000 1.231 287 P CA -0.064 62.090 63.100 -1.576 0.000 0.790 287 P CB 1.012 31.927 31.700 -1.308 0.000 0.951 288 L N 0.950 121.886 121.223 -0.479 0.000 2.966 288 L HA 0.191 4.513 4.340 -0.030 0.000 0.262 288 L C 1.851 178.628 176.870 -0.155 0.000 1.165 288 L CA 0.143 54.849 54.840 -0.224 0.000 0.978 288 L CB -0.061 41.919 42.059 -0.131 0.000 1.337 288 L HN 0.221 nan 8.230 nan 0.000 0.563 289 M N -0.943 118.558 119.600 -0.166 0.000 2.510 289 M HA 0.100 4.562 4.480 -0.030 0.000 0.256 289 M C 0.402 176.677 176.300 -0.041 0.000 1.132 289 M CA 0.539 55.776 55.300 -0.105 0.000 1.105 289 M CB -0.353 32.181 32.600 -0.110 0.000 1.375 289 M HN 0.012 nan 8.290 nan 0.000 0.477 290 Y N 1.651 121.853 120.300 -0.163 0.000 2.310 290 Y HA 0.385 4.917 4.550 -0.030 0.000 0.326 290 Y C -0.727 175.110 175.900 -0.106 0.000 1.151 290 Y CA -0.571 57.452 58.100 -0.129 0.000 1.195 290 Y CB 0.757 39.136 38.460 -0.135 0.000 1.210 290 Y HN 0.021 nan 8.280 nan 0.000 0.483 291 D N 4.009 123.887 120.400 -0.869 0.000 2.688 291 D HA 0.108 4.730 4.640 -0.030 0.000 0.210 291 D C -0.112 175.689 176.300 -0.830 0.000 1.333 291 D CA -0.308 53.283 54.000 -0.682 0.000 0.920 291 D CB 1.166 41.776 40.800 -0.317 0.000 1.554 291 D HN 0.799 nan 8.370 nan 0.000 0.579 292 E N 0.730 120.496 120.200 -0.724 0.000 2.130 292 E HA -0.191 4.140 4.350 -0.030 0.000 0.196 292 E C 1.687 178.149 176.600 -0.230 0.000 0.998 292 E CA 1.869 58.033 56.400 -0.394 0.000 0.806 292 E CB 0.050 29.677 29.700 -0.122 0.000 0.738 292 E HN 0.623 nan 8.360 nan 0.000 0.459 293 T N -1.227 113.212 114.554 -0.192 0.000 2.985 293 T HA 0.043 4.375 4.350 -0.030 0.000 0.266 293 T C 1.157 175.804 174.700 -0.089 0.000 1.076 293 T CA 0.384 62.418 62.100 -0.109 0.000 1.135 293 T CB -0.178 68.641 68.868 -0.082 0.000 0.890 293 T HN 0.136 nan 8.240 nan 0.000 0.480 294 G N 0.203 108.928 108.800 -0.125 0.000 2.539 294 G HA2 0.411 4.353 3.960 -0.030 0.000 0.258 294 G HA3 0.411 4.353 3.960 -0.030 0.000 0.258 294 G C -0.844 174.046 174.900 -0.017 0.000 1.202 294 G CA -0.928 44.136 45.100 -0.060 0.000 0.851 294 G HN 0.477 nan 8.290 nan 0.000 0.556 295 Y N 1.274 121.556 120.300 -0.030 0.000 2.620 295 Y HA 0.258 4.790 4.550 -0.031 0.000 0.330 295 Y C 1.071 176.981 175.900 0.018 0.000 1.186 295 Y CA 0.588 58.688 58.100 -0.001 0.000 1.467 295 Y CB 0.394 38.870 38.460 0.026 0.000 1.262 295 Y HN 1.384 nan 8.280 nan 0.000 0.550 296 A N 3.931 126.249 122.820 -0.836 0.000 2.816 296 A HA -0.140 4.162 4.320 -0.030 0.000 0.270 296 A C 1.597 179.030 177.584 -0.251 0.000 1.413 296 A CA 1.416 53.075 52.037 -0.628 0.000 0.866 296 A CB -2.378 16.154 19.000 -0.781 0.000 1.032 296 A HN 2.623 nan 8.150 nan 0.000 0.642 297 G N -2.793 105.878 108.800 -0.216 0.000 2.147 297 G HA2 -0.175 3.767 3.960 -0.030 0.000 0.244 297 G HA3 -0.175 3.767 3.960 -0.030 0.000 0.244 297 G C -0.044 174.709 174.900 -0.244 0.000 1.005 297 G CA 0.477 45.431 45.100 -0.243 0.000 0.713 297 G HN 1.488 nan 8.290 nan 0.000 0.515 298 L N 1.755 122.883 121.223 -0.158 0.000 2.275 298 L HA 0.563 4.884 4.340 -0.030 0.000 0.288 298 L C 1.350 178.137 176.870 -0.139 0.000 1.046 298 L CA -0.275 54.501 54.840 -0.108 0.000 0.805 298 L CB 1.561 43.604 42.059 -0.026 0.000 1.193 298 L HN 0.400 nan 8.230 nan 0.000 0.426 299 S N 0.522 116.134 115.700 -0.146 0.000 2.617 299 S HA 0.069 4.521 4.470 -0.030 0.000 0.259 299 S C 0.650 175.157 174.600 -0.156 0.000 1.301 299 S CA -0.566 57.548 58.200 -0.143 0.000 0.984 299 S CB 0.935 64.064 63.200 -0.119 0.000 0.954 299 S HN 0.614 nan 8.310 nan 0.000 0.572 300 D N 1.141 121.441 120.400 -0.166 0.000 2.149 300 D HA -0.053 4.569 4.640 -0.030 0.000 0.198 300 D C 2.028 178.145 176.300 -0.305 0.000 0.990 300 D CA 1.902 55.732 54.000 -0.284 0.000 0.839 300 D CB -0.966 39.738 40.800 -0.160 0.000 0.948 300 D HN 0.731 nan 8.370 nan 0.000 0.460 301 T N 0.358 114.854 114.554 -0.096 0.000 2.746 301 T HA -0.093 4.239 4.350 -0.030 0.000 0.267 301 T C 2.027 176.733 174.700 0.010 0.000 1.039 301 T CA 1.438 63.547 62.100 0.014 0.000 1.142 301 T CB -0.311 68.570 68.868 0.023 0.000 0.866 301 T HN 0.197 nan 8.240 nan 0.000 0.444 302 A N 1.799 124.579 122.820 -0.067 0.000 1.877 302 A HA -0.094 4.208 4.320 -0.030 0.000 0.216 302 A C 2.321 179.854 177.584 -0.085 0.000 1.186 302 A CA 1.800 53.789 52.037 -0.080 0.000 0.620 302 A CB -0.632 18.300 19.000 -0.113 0.000 0.822 302 A HN 0.420 nan 8.150 nan 0.000 0.443 303 R N -1.051 119.347 120.500 -0.170 0.000 2.081 303 R HA -0.193 4.129 4.340 -0.030 0.000 0.235 303 R C 1.993 178.210 176.300 -0.137 0.000 1.131 303 R CA 1.994 57.956 56.100 -0.229 0.000 0.960 303 R CB -0.463 29.689 30.300 -0.245 0.000 0.856 303 R HN 0.789 nan 8.270 nan 0.000 0.436 304 H N -1.952 117.102 119.070 -0.026 0.000 2.389 304 H HA -0.150 4.388 4.556 -0.030 0.000 0.299 304 H C 1.689 177.021 175.328 0.007 0.000 1.081 304 H CA 1.405 57.443 56.048 -0.017 0.000 1.345 304 H CB -0.083 29.677 29.762 -0.004 0.000 1.393 304 H HN 0.287 nan 8.280 nan 0.000 0.520 305 Y N 1.240 121.556 120.300 0.028 0.000 2.128 305 Y HA -0.253 4.279 4.550 -0.031 0.000 0.284 305 Y C 2.227 178.087 175.900 -0.066 0.000 1.154 305 Y CA 1.450 59.543 58.100 -0.011 0.000 1.149 305 Y CB -0.174 38.268 38.460 -0.030 0.000 0.976 305 Y HN 0.081 nan 8.280 nan 0.000 0.505 306 I N -0.286 120.353 120.570 0.115 0.000 2.208 306 I HA -0.318 3.833 4.170 -0.030 0.000 0.245 306 I C 2.695 178.767 176.117 -0.074 0.000 1.097 306 I CA 1.410 62.678 61.300 -0.053 0.000 1.363 306 I CB -1.072 36.727 38.000 -0.335 0.000 1.051 306 I HN 0.391 nan 8.210 nan 0.000 0.413 307 G N 0.641 109.407 108.800 -0.056 0.000 2.476 307 G HA2 -0.256 3.685 3.960 -0.030 0.000 0.218 307 G HA3 -0.256 3.685 3.960 -0.030 0.000 0.218 307 G C 1.703 176.578 174.900 -0.041 0.000 1.164 307 G CA 1.021 46.104 45.100 -0.029 0.000 0.768 307 G HN 0.513 nan 8.290 nan 0.000 0.560 308 G N 0.720 109.486 108.800 -0.056 0.000 2.421 308 G HA2 -0.135 3.807 3.960 -0.030 0.000 0.216 308 G HA3 -0.135 3.807 3.960 -0.030 0.000 0.216 308 G C 1.836 176.684 174.900 -0.086 0.000 1.171 308 G CA 0.784 45.848 45.100 -0.060 0.000 0.775 308 G HN 0.426 nan 8.290 nan 0.000 0.543 309 L N -0.111 121.025 121.223 -0.146 0.000 2.012 309 L HA -0.063 4.258 4.340 -0.030 0.000 0.210 309 L C 2.937 179.726 176.870 -0.134 0.000 1.073 309 L CA 0.843 55.556 54.840 -0.212 0.000 0.748 309 L CB -0.397 41.488 42.059 -0.290 0.000 0.891 309 L HN 0.195 nan 8.230 nan 0.000 0.431 310 L N -1.407 119.784 121.223 -0.054 0.000 2.109 310 L HA -0.210 4.112 4.340 -0.030 0.000 0.207 310 L C 2.628 179.497 176.870 -0.002 0.000 1.086 310 L CA 0.930 55.781 54.840 0.018 0.000 0.760 310 L CB -0.647 41.449 42.059 0.062 0.000 0.910 310 L HN 0.323 nan 8.230 nan 0.000 0.437 311 H N -0.725 118.243 119.070 -0.171 0.000 2.363 311 H HA -0.106 4.432 4.556 -0.030 0.000 0.301 311 H C 2.072 177.180 175.328 -0.368 0.000 1.074 311 H CA 1.568 57.442 56.048 -0.290 0.000 1.354 311 H CB 0.152 29.661 29.762 -0.421 0.000 1.397 311 H HN 0.243 nan 8.280 nan 0.000 0.516 312 H N -0.475 118.395 119.070 -0.332 0.000 2.553 312 H HA 0.289 4.826 4.556 -0.030 0.000 0.265 312 H C 2.136 177.355 175.328 -0.182 0.000 0.964 312 H CA 0.615 56.395 56.048 -0.447 0.000 1.156 312 H CB -0.069 29.202 29.762 -0.818 0.000 1.411 312 H HN 0.520 nan 8.280 nan 0.000 0.558 313 A N 2.297 125.122 122.820 0.008 0.000 1.915 313 A HA -0.169 4.133 4.320 -0.030 0.000 0.220 313 A C -0.135 177.549 177.584 0.167 0.000 1.198 313 A CA 1.623 53.743 52.037 0.139 0.000 0.647 313 A CB -1.370 17.742 19.000 0.188 0.000 0.825 313 A HN 0.300 nan 8.150 nan 0.000 0.456 314 P HA -0.144 nan 4.420 nan 0.000 0.219 314 P C 1.794 179.172 177.300 0.129 0.000 1.146 314 P CA 1.975 65.137 63.100 0.104 0.000 0.808 314 P CB -0.118 31.608 31.700 0.044 0.000 0.779 315 S N -1.698 114.091 115.700 0.149 0.000 2.456 315 S HA 0.006 4.458 4.470 -0.030 0.000 0.224 315 S C 1.817 176.566 174.600 0.250 0.000 1.035 315 S CA 0.107 58.424 58.200 0.195 0.000 0.940 315 S CB -1.385 61.971 63.200 0.261 0.000 0.799 315 S HN -0.041 nan 8.310 nan 0.000 0.508 316 L N 2.087 123.485 121.223 0.292 0.000 2.079 316 L HA 0.130 4.451 4.340 -0.030 0.000 0.210 316 L C 2.149 179.235 176.870 0.360 0.000 1.081 316 L CA 1.561 56.610 54.840 0.347 0.000 0.752 316 L CB -0.736 41.499 42.059 0.292 0.000 0.896 316 L HN 0.383 nan 8.230 nan 0.000 0.433 317 L N -0.728 120.692 121.223 0.328 0.000 2.353 317 L HA -0.168 4.154 4.340 -0.030 0.000 0.220 317 L C 2.508 179.551 176.870 0.288 0.000 1.133 317 L CA 0.857 55.896 54.840 0.332 0.000 0.798 317 L CB -1.140 41.133 42.059 0.358 0.000 0.922 317 L HN 0.393 nan 8.230 nan 0.000 0.445 318 A N -0.350 122.576 122.820 0.178 0.000 2.125 318 A HA -0.141 4.161 4.320 -0.030 0.000 0.219 318 A C 1.841 179.365 177.584 -0.100 0.000 1.156 318 A CA 1.443 53.499 52.037 0.031 0.000 0.671 318 A CB -0.398 18.511 19.000 -0.151 0.000 0.794 318 A HN 0.408 nan 8.150 nan 0.000 0.459 319 F N -1.284 118.788 119.950 0.203 0.000 2.637 319 F HA 0.035 4.544 4.527 -0.030 0.000 0.284 319 F C 2.632 178.547 175.800 0.193 0.000 1.105 319 F CA 1.013 59.087 58.000 0.124 0.000 1.356 319 F CB -0.012 38.935 39.000 -0.087 0.000 1.096 319 F HN 0.227 nan 8.300 nan 0.000 0.616 320 T N -2.793 111.995 114.554 0.390 0.000 3.054 320 T HA 0.071 4.403 4.350 -0.030 0.000 0.259 320 T C 0.447 175.281 174.700 0.224 0.000 1.092 320 T CA 0.698 62.994 62.100 0.326 0.000 1.121 320 T CB -0.393 68.715 68.868 0.400 0.000 0.912 320 T HN 0.036 nan 8.240 nan 0.000 0.489 321 N N 1.912 120.742 118.700 0.216 0.000 2.703 321 N HA 0.312 5.034 4.740 -0.030 0.000 0.283 321 N C -2.595 173.030 175.510 0.191 0.000 1.851 321 N CA -1.196 51.913 53.050 0.099 0.000 0.826 321 N CB 1.914 40.366 38.487 -0.058 0.000 1.239 321 N HN 0.230 nan 8.380 nan 0.000 0.495 322 P HA 0.008 nan 4.420 nan 0.000 0.253 322 P C -0.176 177.247 177.300 0.205 0.000 1.260 322 P CA 0.546 63.818 63.100 0.287 0.000 0.800 322 P CB 0.139 32.087 31.700 0.412 0.000 1.162 323 T N -4.537 110.127 114.554 0.184 0.000 2.942 323 T HA 0.362 4.694 4.350 -0.030 0.000 0.289 323 T C 1.210 176.035 174.700 0.207 0.000 1.044 323 T CA -0.680 61.501 62.100 0.135 0.000 1.023 323 T CB 1.394 70.307 68.868 0.075 0.000 1.123 323 T HN -0.286 nan 8.240 nan 0.000 0.512 324 V N 1.735 121.730 119.914 0.135 0.000 2.343 324 V HA -0.173 3.928 4.120 -0.030 0.000 0.247 324 V C 2.891 179.082 176.094 0.162 0.000 1.051 324 V CA 2.187 64.582 62.300 0.158 0.000 1.036 324 V CB -1.046 30.810 31.823 0.055 0.000 0.654 324 V HN 1.020 nan 8.190 nan 0.000 0.451 325 N N 0.167 118.903 118.700 0.060 0.000 2.272 325 N HA -0.173 4.549 4.740 -0.030 0.000 0.185 325 N C 1.893 177.397 175.510 -0.010 0.000 1.014 325 N CA 1.497 54.554 53.050 0.012 0.000 0.870 325 N CB 0.023 38.488 38.487 -0.037 0.000 0.975 325 N HN 0.484 nan 8.380 nan 0.000 0.433 326 S N -0.059 115.609 115.700 -0.052 0.000 2.392 326 S HA -0.164 4.288 4.470 -0.030 0.000 0.232 326 S C 1.159 175.498 174.600 -0.435 0.000 1.041 326 S CA 1.200 59.231 58.200 -0.282 0.000 1.026 326 S CB -0.396 62.511 63.200 -0.488 0.000 0.845 326 S HN 0.502 nan 8.310 nan 0.000 0.465 327 Y N 0.709 121.033 120.300 0.040 0.000 2.490 327 Y HA 0.216 4.748 4.550 -0.031 0.000 0.281 327 Y C 1.902 177.824 175.900 0.037 0.000 1.174 327 Y CA 0.211 58.337 58.100 0.043 0.000 1.295 327 Y CB -0.018 38.468 38.460 0.043 0.000 1.062 327 Y HN 0.014 nan 8.280 nan 0.000 0.522 328 K N 0.019 120.460 120.400 0.068 0.000 2.365 328 K HA 0.012 4.314 4.320 -0.030 0.000 0.197 328 K C 2.065 178.663 176.600 -0.004 0.000 1.042 328 K CA 0.421 56.734 56.287 0.043 0.000 0.987 328 K CB 0.126 32.645 32.500 0.030 0.000 0.779 328 K HN 0.186 nan 8.250 nan 0.000 0.484 329 R N -0.020 120.459 120.500 -0.035 0.000 2.087 329 R HA 0.166 4.488 4.340 -0.030 0.000 0.216 329 R C 0.152 176.430 176.300 -0.036 0.000 1.114 329 R CA 0.350 56.419 56.100 -0.050 0.000 1.002 329 R CB 0.157 30.428 30.300 -0.049 0.000 0.903 329 R HN 0.042 nan 8.270 nan 0.000 0.445 330 L N 4.056 125.256 121.223 -0.039 0.000 2.416 330 L HA 0.173 4.495 4.340 -0.030 0.000 0.243 330 L C -0.598 176.349 176.870 0.128 0.000 1.373 330 L CA -0.561 54.299 54.840 0.033 0.000 1.227 330 L CB 0.469 42.528 42.059 0.000 0.000 1.428 330 L HN 0.068 nan 8.230 nan 0.000 0.425 331 V N -0.914 119.080 119.914 0.133 0.000 2.394 331 V HA 0.324 4.425 4.120 -0.030 0.000 0.282 331 V C -1.621 174.679 176.094 0.343 0.000 1.031 331 V CA -2.009 60.428 62.300 0.227 0.000 0.881 331 V CB 1.101 33.034 31.823 0.183 0.000 0.982 331 V HN 0.211 nan 8.190 nan 0.000 0.451 332 P HA -0.065 nan 4.420 nan 0.000 0.228 332 P C 0.993 178.344 177.300 0.085 0.000 1.143 332 P CA 1.800 64.994 63.100 0.156 0.000 0.771 332 P CB -0.032 31.737 31.700 0.116 0.000 0.764 333 G N -3.603 105.226 108.800 0.048 0.000 4.683 333 G HA2 0.345 4.287 3.960 -0.030 0.000 0.273 333 G HA3 0.345 4.287 3.960 -0.030 0.000 0.273 333 G C -0.600 173.868 174.900 -0.719 0.000 1.065 333 G CA -0.103 44.782 45.100 -0.358 0.000 0.837 333 G HN 0.110 nan 8.290 nan 0.000 0.526 334 Y N -0.783 119.541 120.300 0.040 0.000 3.320 334 Y HA 0.362 4.894 4.550 -0.030 0.000 0.276 334 Y C 1.266 177.185 175.900 0.032 0.000 2.015 334 Y CA -0.959 57.162 58.100 0.034 0.000 0.982 334 Y CB 0.390 38.871 38.460 0.036 0.000 1.555 334 Y HN -0.035 nan 8.280 nan 0.000 0.545 335 E N 0.845 121.186 120.200 0.235 0.000 2.502 335 E HA 0.200 4.531 4.350 -0.030 0.000 0.194 335 E C 0.166 176.836 176.600 0.118 0.000 1.062 335 E CA 0.388 56.867 56.400 0.132 0.000 0.867 335 E CB -0.140 29.620 29.700 0.100 0.000 0.888 335 E HN 0.468 nan 8.360 nan 0.000 0.510 336 A N 4.206 127.118 122.820 0.154 0.000 2.583 336 A HA -0.002 4.300 4.320 -0.030 0.000 0.249 336 A C -1.818 175.820 177.584 0.090 0.000 1.035 336 A CA -0.707 51.402 52.037 0.119 0.000 0.777 336 A CB -0.296 18.799 19.000 0.157 0.000 0.942 336 A HN -0.044 nan 8.150 nan 0.000 0.516 337 P HA 0.043 nan 4.420 nan 0.000 0.238 337 P C 0.304 177.638 177.300 0.056 0.000 1.679 337 P CA 0.487 63.614 63.100 0.044 0.000 1.080 337 P CB -0.641 31.064 31.700 0.007 0.000 1.961 338 I N -2.902 117.719 120.570 0.085 0.000 4.227 338 I HA 0.284 4.436 4.170 -0.030 0.000 0.334 338 I C 0.154 176.338 176.117 0.112 0.000 1.341 338 I CA -0.357 61.007 61.300 0.107 0.000 1.123 338 I CB -0.127 37.945 38.000 0.119 0.000 1.097 338 I HN -0.174 nan 8.210 nan 0.000 0.399 339 N N 3.284 122.045 118.700 0.101 0.000 2.411 339 N HA 0.307 5.029 4.740 -0.030 0.000 0.259 339 N C -0.111 175.470 175.510 0.118 0.000 1.103 339 N CA -0.050 53.057 53.050 0.095 0.000 0.954 339 N CB 1.972 40.504 38.487 0.075 0.000 1.085 339 N HN 0.323 nan 8.380 nan 0.000 0.485 340 L N 2.945 124.238 121.223 0.118 0.000 2.650 340 L HA 0.073 4.395 4.340 -0.030 0.000 0.239 340 L C 0.263 177.214 176.870 0.134 0.000 1.412 340 L CA -0.307 54.615 54.840 0.136 0.000 1.219 340 L CB -0.829 41.298 42.059 0.113 0.000 1.534 340 L HN 0.249 nan 8.230 nan 0.000 0.430 341 V N -2.682 117.320 119.914 0.146 0.000 3.102 341 V HA 0.578 4.679 4.120 -0.030 0.000 0.312 341 V C -0.632 175.604 176.094 0.236 0.000 1.135 341 V CA -1.112 61.281 62.300 0.155 0.000 1.022 341 V CB 1.673 33.535 31.823 0.065 0.000 1.056 341 V HN 0.286 nan 8.190 nan 0.000 0.436 342 Y N 0.167 120.508 120.300 0.068 0.000 2.457 342 Y HA 0.918 5.449 4.550 -0.031 0.000 0.333 342 Y C 0.050 176.007 175.900 0.096 0.000 1.119 342 Y CA -0.235 57.919 58.100 0.090 0.000 1.143 342 Y CB 1.930 40.452 38.460 0.103 0.000 1.230 342 Y HN 0.990 nan 8.280 nan 0.000 0.469 343 S N 0.890 116.656 115.700 0.109 0.000 2.615 343 S HA 0.234 4.686 4.470 -0.030 0.000 0.269 343 S C -0.489 174.180 174.600 0.115 0.000 1.161 343 S CA -0.660 57.566 58.200 0.044 0.000 0.817 343 S CB 2.172 65.389 63.200 0.028 0.000 1.131 343 S HN 0.932 nan 8.310 nan 0.000 0.467 344 Q N -0.400 119.459 119.800 0.099 0.000 2.322 344 Q HA 0.391 4.712 4.340 -0.030 0.000 0.250 344 Q C 1.460 177.485 176.000 0.043 0.000 0.853 344 Q CA -0.036 55.805 55.803 0.063 0.000 0.951 344 Q CB 0.289 29.045 28.738 0.029 0.000 1.114 344 Q HN 0.645 nan 8.270 nan 0.000 0.523 345 R N -0.803 119.724 120.500 0.044 0.000 2.412 345 R HA 0.185 4.507 4.340 -0.030 0.000 0.212 345 R C 0.112 176.431 176.300 0.032 0.000 0.878 345 R CA -0.152 55.969 56.100 0.034 0.000 1.022 345 R CB 0.482 30.802 30.300 0.033 0.000 1.265 345 R HN -0.059 nan 8.270 nan 0.000 0.620 346 N N 2.625 121.344 118.700 0.031 0.000 2.399 346 N HA -0.009 4.713 4.740 -0.030 0.000 0.259 346 N C -0.321 175.206 175.510 0.028 0.000 1.160 346 N CA 0.252 53.320 53.050 0.029 0.000 0.946 346 N CB 0.668 39.170 38.487 0.024 0.000 1.156 346 N HN 0.037 nan 8.380 nan 0.000 0.489 347 R N 2.404 122.920 120.500 0.027 0.000 4.779 347 R HA 0.058 4.380 4.340 -0.030 0.000 0.217 347 R C 0.338 176.655 176.300 0.028 0.000 1.934 347 R CA 0.069 56.180 56.100 0.019 0.000 1.623 347 R CB -0.323 29.994 30.300 0.028 0.000 1.364 347 R HN 0.456 nan 8.270 nan 0.000 0.799 348 S N -1.491 114.229 115.700 0.033 0.000 2.760 348 S HA 0.262 4.713 4.470 -0.030 0.000 0.263 348 S C -0.417 174.215 174.600 0.054 0.000 1.007 348 S CA -0.073 58.155 58.200 0.047 0.000 1.358 348 S CB 0.601 63.831 63.200 0.050 0.000 1.228 348 S HN 0.361 nan 8.310 nan 0.000 0.684 349 A N 0.562 123.415 122.820 0.054 0.000 2.303 349 A HA 0.578 4.880 4.320 -0.030 0.000 0.317 349 A C 1.472 179.115 177.584 0.099 0.000 1.149 349 A CA -0.302 51.785 52.037 0.084 0.000 0.822 349 A CB 0.183 19.237 19.000 0.091 0.000 1.131 349 A HN 0.514 nan 8.150 nan 0.000 0.493 350 C N 0.881 120.274 119.300 0.155 0.000 2.385 350 C HA -0.033 4.409 4.460 -0.030 0.000 0.275 350 C C 1.137 176.315 174.990 0.313 0.000 1.207 350 C CA 0.837 59.993 59.018 0.231 0.000 1.760 350 C CB -0.934 27.048 27.740 0.403 0.000 2.051 350 C HN 0.533 nan 8.230 nan 0.000 0.467 351 V N 1.231 121.325 119.914 0.299 0.000 2.384 351 V HA 0.423 4.525 4.120 -0.030 0.000 0.287 351 V C -0.007 176.205 176.094 0.196 0.000 1.020 351 V CA -0.290 62.177 62.300 0.277 0.000 0.850 351 V CB 1.254 33.231 31.823 0.258 0.000 0.987 351 V HN 0.338 nan 8.190 nan 0.000 0.436 352 R N 4.263 124.829 120.500 0.110 0.000 2.637 352 R HA 0.621 4.943 4.340 -0.030 0.000 0.291 352 R C -1.318 175.024 176.300 0.070 0.000 0.963 352 R CA -0.843 55.302 56.100 0.076 0.000 0.901 352 R CB 1.670 31.966 30.300 -0.005 0.000 1.160 352 R HN 0.520 nan 8.270 nan 0.000 0.457 353 I N 5.807 126.433 120.570 0.094 0.000 2.337 353 I HA 0.277 4.429 4.170 -0.030 0.000 0.285 353 I C -2.079 174.061 176.117 0.038 0.000 1.041 353 I CA -2.957 58.383 61.300 0.067 0.000 1.199 353 I CB 0.809 38.860 38.000 0.086 0.000 1.370 353 I HN 0.348 nan 8.210 nan 0.000 0.470 354 P HA 0.178 nan 4.420 nan 0.000 0.268 354 P C -0.090 177.226 177.300 0.027 0.000 1.205 354 P CA -0.044 63.086 63.100 0.050 0.000 0.771 354 P CB 0.949 32.708 31.700 0.098 0.000 0.858 355 I N 2.911 123.493 120.570 0.019 0.000 2.379 355 I HA 0.074 4.226 4.170 -0.030 0.000 0.290 355 I C 1.346 177.465 176.117 0.004 0.000 1.063 355 I CA 0.366 61.669 61.300 0.004 0.000 1.351 355 I CB 0.300 38.300 38.000 -0.000 0.000 1.410 355 I HN 0.419 nan 8.210 nan 0.000 0.505 356 T N 1.132 115.686 114.554 -0.001 0.000 3.058 356 T HA 0.438 4.770 4.350 -0.030 0.000 0.278 356 T C 0.920 175.606 174.700 -0.023 0.000 0.974 356 T CA 0.008 62.100 62.100 -0.013 0.000 0.893 356 T CB 0.444 69.302 68.868 -0.017 0.000 1.138 356 T HN 0.899 nan 8.240 nan 0.000 0.529 357 G N 2.528 111.324 108.800 -0.006 0.000 2.550 357 G HA2 -0.329 3.613 3.960 -0.030 0.000 0.277 357 G HA3 -0.329 3.613 3.960 -0.030 0.000 0.277 357 G C 0.945 175.851 174.900 0.010 0.000 1.190 357 G CA 0.855 45.954 45.100 -0.002 0.000 0.971 357 G HN 1.332 nan 8.290 nan 0.000 0.559 358 S N -0.051 115.633 115.700 -0.028 0.000 2.540 358 S HA 0.247 4.699 4.470 -0.030 0.000 0.218 358 S C 0.683 175.082 174.600 -0.336 0.000 0.977 358 S CA 0.927 59.090 58.200 -0.061 0.000 0.918 358 S CB 0.193 63.410 63.200 0.028 0.000 0.806 358 S HN 1.033 nan 8.310 nan 0.000 0.496 359 N N 4.175 122.710 118.700 -0.275 0.000 2.416 359 N HA 0.187 4.909 4.740 -0.030 0.000 0.271 359 N C -1.281 173.929 175.510 -0.501 0.000 1.245 359 N CA -1.895 50.972 53.050 -0.305 0.000 0.940 359 N CB 1.048 39.441 38.487 -0.156 0.000 1.175 359 N HN 0.117 nan 8.380 nan 0.000 0.483 360 P HA -0.136 nan 4.420 nan 0.000 0.218 360 P C 0.543 177.644 177.300 -0.330 0.000 1.149 360 P CA 1.317 63.951 63.100 -0.776 0.000 0.817 360 P CB 0.375 31.753 31.700 -0.536 0.000 0.785 361 K N 0.122 120.410 120.400 -0.186 0.000 2.147 361 K HA -0.015 4.287 4.320 -0.030 0.000 0.205 361 K C 2.209 178.866 176.600 0.095 0.000 1.049 361 K CA 1.413 57.718 56.287 0.030 0.000 0.936 361 K CB -0.491 32.116 32.500 0.177 0.000 0.722 361 K HN 0.057 nan 8.250 nan 0.000 0.446 362 A N 1.583 124.392 122.820 -0.019 0.000 2.119 362 A HA -0.054 4.248 4.320 -0.030 0.000 0.216 362 A C 0.930 178.498 177.584 -0.026 0.000 1.152 362 A CA 0.352 52.376 52.037 -0.022 0.000 0.708 362 A CB -0.084 18.890 19.000 -0.043 0.000 0.805 362 A HN 0.011 nan 8.150 nan 0.000 0.460 363 K N 1.559 121.942 120.400 -0.029 0.000 2.451 363 K HA 0.212 4.514 4.320 -0.030 0.000 0.280 363 K C 0.328 176.919 176.600 -0.015 0.000 1.020 363 K CA 0.348 56.640 56.287 0.008 0.000 1.008 363 K CB 0.029 32.587 32.500 0.096 0.000 0.917 363 K HN 0.671 nan 8.250 nan 0.000 0.478 364 R N 2.282 122.767 120.500 -0.025 0.000 2.752 364 R HA 0.490 4.811 4.340 -0.030 0.000 0.277 364 R C -1.543 174.720 176.300 -0.062 0.000 1.024 364 R CA -1.115 54.945 56.100 -0.067 0.000 0.866 364 R CB 0.163 30.427 30.300 -0.061 0.000 1.278 364 R HN 0.310 nan 8.270 nan 0.000 0.473 365 L N -1.796 119.357 121.223 -0.116 0.000 2.362 365 L HA 0.654 4.976 4.340 -0.030 0.000 0.271 365 L C -0.492 176.321 176.870 -0.095 0.000 1.002 365 L CA -0.660 54.132 54.840 -0.081 0.000 0.818 365 L CB 1.982 43.987 42.059 -0.090 0.000 1.298 365 L HN 0.782 nan 8.230 nan 0.000 0.420 366 E N 2.267 122.412 120.200 -0.092 0.000 2.114 366 E HA 0.301 4.632 4.350 -0.030 0.000 0.266 366 E C -1.681 174.930 176.600 0.018 0.000 0.896 366 E CA -0.747 55.518 56.400 -0.225 0.000 0.750 366 E CB 0.950 30.387 29.700 -0.437 0.000 1.121 366 E HN 0.607 nan 8.360 nan 0.000 0.413 367 F N 4.709 124.611 119.950 -0.078 0.000 2.421 367 F HA 0.281 4.790 4.527 -0.030 0.000 0.358 367 F C 0.793 176.622 175.800 0.047 0.000 1.115 367 F CA -0.562 57.458 58.000 0.033 0.000 1.160 367 F CB 0.628 39.704 39.000 0.126 0.000 1.123 367 F HN 0.565 nan 8.300 nan 0.000 0.508 368 R N 1.905 122.287 120.500 -0.197 0.000 2.265 368 R HA 0.022 4.344 4.340 -0.030 0.000 0.194 368 R C 1.988 178.186 176.300 -0.171 0.000 0.931 368 R CA 0.744 56.740 56.100 -0.174 0.000 1.032 368 R CB 0.166 30.333 30.300 -0.222 0.000 0.980 368 R HN 0.562 nan 8.270 nan 0.000 0.497 369 S N 1.232 116.611 115.700 -0.534 0.000 2.382 369 S HA -0.005 4.447 4.470 -0.030 0.000 0.228 369 S C -1.769 172.686 174.600 -0.240 0.000 1.027 369 S CA 0.643 58.607 58.200 -0.394 0.000 0.991 369 S CB -0.803 62.091 63.200 -0.510 0.000 0.823 369 S HN 0.190 nan 8.310 nan 0.000 0.469 370 P HA 0.182 nan 4.420 nan 0.000 0.270 370 P C -0.518 176.803 177.300 0.036 0.000 1.227 370 P CA 0.103 63.193 63.100 -0.016 0.000 0.788 370 P CB 0.337 32.109 31.700 0.120 0.000 0.926 371 D N -2.400 118.044 120.400 0.073 0.000 2.714 371 D HA 0.313 4.934 4.640 -0.030 0.000 0.278 371 D C -0.278 176.108 176.300 0.144 0.000 1.102 371 D CA -0.666 53.390 54.000 0.093 0.000 1.108 371 D CB 0.047 40.880 40.800 0.054 0.000 1.444 371 D HN -0.011 nan 8.370 nan 0.000 0.568 372 S N -1.116 114.697 115.700 0.188 0.000 2.660 372 S HA 0.071 4.522 4.470 -0.030 0.000 0.227 372 S C 1.213 175.907 174.600 0.156 0.000 0.948 372 S CA 0.109 58.429 58.200 0.201 0.000 0.948 372 S CB -0.482 62.936 63.200 0.364 0.000 0.779 372 S HN 0.528 nan 8.310 nan 0.000 0.487 373 S N 0.521 116.307 115.700 0.144 0.000 2.603 373 S HA 0.272 4.724 4.470 -0.030 0.000 0.220 373 S C 1.095 175.772 174.600 0.128 0.000 0.967 373 S CA 0.244 58.522 58.200 0.130 0.000 0.920 373 S CB 0.213 63.478 63.200 0.108 0.000 0.773 373 S HN 0.468 nan 8.310 nan 0.000 0.529 374 G N 1.177 110.061 108.800 0.139 0.000 3.387 374 G HA2 0.393 4.334 3.960 -0.030 0.000 0.194 374 G HA3 0.393 4.334 3.960 -0.030 0.000 0.194 374 G C -0.962 174.024 174.900 0.143 0.000 1.417 374 G CA -0.513 44.704 45.100 0.195 0.000 0.777 374 G HN 0.342 nan 8.290 nan 0.000 0.721 375 N N 0.991 119.785 118.700 0.157 0.000 2.540 375 N HA 0.341 5.062 4.740 -0.030 0.000 0.275 375 N C -1.924 173.514 175.510 -0.121 0.000 1.053 375 N CA -1.796 51.300 53.050 0.075 0.000 0.876 375 N CB 2.795 41.405 38.487 0.205 0.000 1.284 375 N HN -0.044 nan 8.380 nan 0.000 0.518 376 P HA -0.084 nan 4.420 nan 0.000 0.219 376 P C 0.885 177.624 177.300 -0.935 0.000 1.150 376 P CA 1.056 63.641 63.100 -0.858 0.000 0.814 376 P CB 0.224 31.350 31.700 -0.958 0.000 0.787 377 Y N 0.370 120.432 120.300 -0.395 0.000 2.128 377 Y HA -0.162 4.370 4.550 -0.031 0.000 0.284 377 Y C 2.691 178.429 175.900 -0.271 0.000 1.154 377 Y CA 1.171 59.101 58.100 -0.284 0.000 1.149 377 Y CB -1.667 36.681 38.460 -0.186 0.000 0.976 377 Y HN -0.173 nan 8.280 nan 0.000 0.505 378 L N -1.099 120.067 121.223 -0.095 0.000 2.095 378 L HA -0.094 4.228 4.340 -0.030 0.000 0.204 378 L C 2.684 179.486 176.870 -0.113 0.000 1.080 378 L CA 0.853 55.587 54.840 -0.177 0.000 0.759 378 L CB -0.928 40.983 42.059 -0.247 0.000 0.914 378 L HN 0.210 nan 8.230 nan 0.000 0.439 379 A N 0.447 123.234 122.820 -0.056 0.000 1.877 379 A HA -0.193 4.109 4.320 -0.030 0.000 0.216 379 A C 2.041 179.748 177.584 0.205 0.000 1.186 379 A CA 1.490 53.589 52.037 0.103 0.000 0.620 379 A CB -0.681 18.387 19.000 0.113 0.000 0.822 379 A HN 0.274 nan 8.150 nan 0.000 0.443 380 F N 0.888 120.766 119.950 -0.120 0.000 2.134 380 F HA -0.085 4.424 4.527 -0.030 0.000 0.299 380 F C 2.831 178.452 175.800 -0.299 0.000 1.097 380 F CA 0.836 58.566 58.000 -0.449 0.000 1.264 380 F CB -1.351 37.091 39.000 -0.932 0.000 1.001 380 F HN 0.148 nan 8.300 nan 0.000 0.479 381 S N 0.301 116.016 115.700 0.024 0.000 2.359 381 S HA -0.175 4.277 4.470 -0.030 0.000 0.224 381 S C 2.402 177.106 174.600 0.172 0.000 1.035 381 S CA 1.214 59.460 58.200 0.076 0.000 1.018 381 S CB -0.744 62.446 63.200 -0.016 0.000 0.876 381 S HN 0.353 nan 8.310 nan 0.000 0.448 382 A N 1.282 124.174 122.820 0.119 0.000 1.933 382 A HA -0.048 4.254 4.320 -0.030 0.000 0.218 382 A C 2.154 179.821 177.584 0.139 0.000 1.175 382 A CA 1.426 53.446 52.037 -0.030 0.000 0.628 382 A CB -0.598 18.289 19.000 -0.188 0.000 0.814 382 A HN 0.465 nan 8.150 nan 0.000 0.444 383 M N -1.341 118.403 119.600 0.240 0.000 2.086 383 M HA -0.131 4.330 4.480 -0.030 0.000 0.261 383 M C 2.215 178.670 176.300 0.257 0.000 1.067 383 M CA 1.618 57.089 55.300 0.285 0.000 1.116 383 M CB -0.392 32.508 32.600 0.499 0.000 1.348 383 M HN 0.485 nan 8.290 nan 0.000 0.407 384 L N 0.464 121.917 121.223 0.384 0.000 2.046 384 L HA -0.210 4.112 4.340 -0.030 0.000 0.208 384 L C 2.294 179.248 176.870 0.140 0.000 1.077 384 L CA 1.792 56.843 54.840 0.350 0.000 0.747 384 L CB -0.428 41.884 42.059 0.423 0.000 0.896 384 L HN 0.253 nan 8.230 nan 0.000 0.432 385 M N -0.498 119.191 119.600 0.148 0.000 2.149 385 M HA -0.142 4.320 4.480 -0.030 0.000 0.261 385 M C 2.442 178.829 176.300 0.144 0.000 1.064 385 M CA 1.772 57.148 55.300 0.127 0.000 1.102 385 M CB -1.912 30.705 32.600 0.027 0.000 1.369 385 M HN 0.454 nan 8.290 nan 0.000 0.408 386 A N 0.362 123.247 122.820 0.109 0.000 1.877 386 A HA 0.005 4.307 4.320 -0.030 0.000 0.216 386 A C 2.491 179.947 177.584 -0.214 0.000 1.186 386 A CA 1.993 53.980 52.037 -0.083 0.000 0.620 386 A CB -1.458 17.476 19.000 -0.110 0.000 0.822 386 A HN 0.501 nan 8.150 nan 0.000 0.443 387 G N -0.183 108.298 108.800 -0.531 0.000 2.418 387 G HA2 -0.167 3.775 3.960 -0.030 0.000 0.217 387 G HA3 -0.167 3.775 3.960 -0.030 0.000 0.217 387 G C 1.555 176.169 174.900 -0.476 0.000 1.158 387 G CA 1.035 45.434 45.100 -1.168 0.000 0.771 387 G HN 0.423 nan 8.290 nan 0.000 0.545 388 L N 0.262 121.372 121.223 -0.188 0.000 2.046 388 L HA -0.061 4.260 4.340 -0.030 0.000 0.208 388 L C 2.525 179.428 176.870 0.056 0.000 1.077 388 L CA 1.558 56.418 54.840 0.033 0.000 0.747 388 L CB -0.424 41.744 42.059 0.182 0.000 0.896 388 L HN 0.238 nan 8.230 nan 0.000 0.432 389 D N 0.042 120.479 120.400 0.062 0.000 2.144 389 D HA -0.144 4.478 4.640 -0.030 0.000 0.199 389 D C 2.151 178.477 176.300 0.044 0.000 0.984 389 D CA 1.282 55.337 54.000 0.091 0.000 0.834 389 D CB 0.014 40.900 40.800 0.143 0.000 0.955 389 D HN 0.214 nan 8.370 nan 0.000 0.465 390 G N 0.153 108.951 108.800 -0.002 0.000 2.418 390 G HA2 -0.211 3.731 3.960 -0.030 0.000 0.217 390 G HA3 -0.211 3.731 3.960 -0.030 0.000 0.217 390 G C 1.697 176.585 174.900 -0.019 0.000 1.158 390 G CA 0.788 45.872 45.100 -0.026 0.000 0.771 390 G HN 0.343 nan 8.290 nan 0.000 0.545 391 I N 0.177 120.759 120.570 0.020 0.000 2.193 391 I HA -0.085 4.067 4.170 -0.030 0.000 0.240 391 I C 2.783 178.880 176.117 -0.033 0.000 1.084 391 I CA 1.045 62.372 61.300 0.045 0.000 1.365 391 I CB -0.161 37.902 38.000 0.105 0.000 1.064 391 I HN 0.028 nan 8.210 nan 0.000 0.410 392 K N 0.657 121.054 120.400 -0.005 0.000 2.074 392 K HA -0.162 4.140 4.320 -0.030 0.000 0.209 392 K C 1.167 177.735 176.600 -0.054 0.000 1.048 392 K CA 1.360 57.641 56.287 -0.011 0.000 0.926 392 K CB -0.260 32.260 32.500 0.034 0.000 0.713 392 K HN 0.377 nan 8.250 nan 0.000 0.444 393 N N 0.916 119.571 118.700 -0.075 0.000 2.268 393 N HA 0.027 4.748 4.740 -0.030 0.000 0.204 393 N C -0.717 174.671 175.510 -0.204 0.000 1.124 393 N CA 0.122 53.107 53.050 -0.108 0.000 0.838 393 N CB 0.659 39.101 38.487 -0.075 0.000 0.994 393 N HN 0.077 nan 8.380 nan 0.000 0.489 394 K N 0.933 121.128 120.400 -0.341 0.000 3.177 394 K HA -0.173 4.128 4.320 -0.030 0.000 0.266 394 K C -0.322 175.993 176.600 -0.476 0.000 0.937 394 K CA 0.412 56.245 56.287 -0.758 0.000 0.702 394 K CB -1.451 30.687 32.500 -0.602 0.000 1.365 394 K HN 0.370 nan 8.250 nan 0.000 0.466 395 I N 1.839 122.258 120.570 -0.252 0.000 2.598 395 I HA -0.047 4.105 4.170 -0.030 0.000 0.284 395 I C 0.968 177.094 176.117 0.015 0.000 1.140 395 I CA 0.274 61.493 61.300 -0.134 0.000 1.420 395 I CB 0.385 38.288 38.000 -0.163 0.000 1.387 395 I HN 0.086 nan 8.210 nan 0.000 0.553 396 E N 8.521 128.726 120.200 0.007 0.000 2.167 396 E HA 0.329 4.661 4.350 -0.030 0.000 0.284 396 E C -2.063 174.555 176.600 0.030 0.000 1.016 396 E CA -1.737 54.700 56.400 0.063 0.000 0.817 396 E CB 0.912 30.643 29.700 0.051 0.000 1.080 396 E HN 0.360 nan 8.360 nan 0.000 0.397 397 P HA 0.109 nan 4.420 nan 0.000 0.276 397 P C -0.180 177.189 177.300 0.115 0.000 1.244 397 P CA -0.411 62.734 63.100 0.076 0.000 0.801 397 P CB 0.965 32.702 31.700 0.062 0.000 1.006 398 Q N 0.076 119.942 119.800 0.109 0.000 2.469 398 Q HA 0.231 4.553 4.340 -0.030 0.000 0.279 398 Q C 0.405 176.452 176.000 0.078 0.000 1.097 398 Q CA -0.113 55.734 55.803 0.074 0.000 0.951 398 Q CB 0.122 28.895 28.738 0.058 0.000 1.297 398 Q HN 0.587 nan 8.270 nan 0.000 0.465 399 A N 3.756 126.571 122.820 -0.009 0.000 2.567 399 A HA 0.143 4.445 4.320 -0.030 0.000 0.240 399 A C -1.940 175.509 177.584 -0.225 0.000 1.053 399 A CA -1.021 50.951 52.037 -0.109 0.000 0.755 399 A CB -0.530 18.402 19.000 -0.114 0.000 0.978 399 A HN 0.439 nan 8.150 nan 0.000 0.507 400 P HA 0.227 nan 4.420 nan 0.000 0.269 400 P C -0.764 176.302 177.300 -0.391 0.000 1.217 400 P CA -0.045 62.620 63.100 -0.725 0.000 0.783 400 P CB 0.571 31.512 31.700 -1.266 0.000 0.898 401 V N 2.275 122.035 119.914 -0.258 0.000 2.376 401 V HA 0.149 4.251 4.120 -0.030 0.000 0.287 401 V C 0.431 176.480 176.094 -0.076 0.000 1.015 401 V CA -0.063 62.158 62.300 -0.132 0.000 0.834 401 V CB 1.315 33.094 31.823 -0.072 0.000 1.001 401 V HN 0.417 nan 8.190 nan 0.000 0.428 402 D N 2.184 122.554 120.400 -0.050 0.000 2.366 402 D HA 0.135 4.757 4.640 -0.030 0.000 0.205 402 D C 0.678 176.980 176.300 0.003 0.000 1.022 402 D CA 0.571 54.571 54.000 -0.000 0.000 0.868 402 D CB 0.568 41.387 40.800 0.031 0.000 0.953 402 D HN 0.484 nan 8.370 nan 0.000 0.514 403 K N 1.028 121.423 120.400 -0.008 0.000 2.098 403 K HA 0.198 4.500 4.320 -0.030 0.000 0.261 403 K C -0.070 176.531 176.600 0.001 0.000 0.987 403 K CA -0.783 55.504 56.287 -0.001 0.000 0.916 403 K CB 1.209 33.705 32.500 -0.006 0.000 1.039 403 K HN -0.164 nan 8.250 nan 0.000 0.455 414 A N 0.194 123.019 122.820 0.008 0.000 2.235 414 A HA 0.325 4.627 4.320 -0.030 0.000 0.208 414 A C 1.961 179.552 177.584 0.012 0.000 1.172 414 A CA 1.964 54.008 52.037 0.011 0.000 0.786 414 A CB -0.579 18.427 19.000 0.009 0.000 0.804 414 A HN 0.880 nan 8.150 nan 0.000 0.479 415 S N -0.407 115.299 115.700 0.010 0.000 2.387 415 S HA 0.065 4.517 4.470 -0.030 0.000 0.226 415 S C 0.703 175.312 174.600 0.015 0.000 1.026 415 S CA 0.339 58.544 58.200 0.009 0.000 0.972 415 S CB -0.339 62.863 63.200 0.003 0.000 0.814 415 S HN 0.485 nan 8.310 nan 0.000 0.477 416 I N 3.698 124.279 120.570 0.018 0.000 2.352 416 I HA 0.270 4.422 4.170 -0.030 0.000 0.290 416 I C -2.081 174.059 176.117 0.037 0.000 1.036 416 I CA -2.254 59.063 61.300 0.027 0.000 1.336 416 I CB 1.160 39.176 38.000 0.028 0.000 1.407 416 I HN 0.180 nan 8.210 nan 0.000 0.497 417 P HA 0.133 nan 4.420 nan 0.000 0.275 417 P C -1.178 176.160 177.300 0.064 0.000 1.228 417 P CA -0.400 62.730 63.100 0.050 0.000 0.786 417 P CB 0.766 32.496 31.700 0.050 0.000 0.927 418 Q N 0.352 120.192 119.800 0.066 0.000 2.248 418 Q HA 0.343 4.665 4.340 -0.030 0.000 0.263 418 Q C 0.142 176.199 176.000 0.095 0.000 1.007 418 Q CA -0.544 55.308 55.803 0.082 0.000 0.877 418 Q CB 1.374 30.159 28.738 0.077 0.000 1.315 418 Q HN 0.507 nan 8.270 nan 0.000 0.454 419 T N -0.967 113.661 114.554 0.122 0.000 2.918 419 T HA 0.324 4.656 4.350 -0.030 0.000 0.302 419 T C -2.245 172.535 174.700 0.133 0.000 1.045 419 T CA -1.283 60.905 62.100 0.146 0.000 1.114 419 T CB 0.009 68.992 68.868 0.192 0.000 0.965 419 T HN 0.216 nan 8.240 nan 0.000 0.540 420 P HA 0.142 nan 4.420 nan 0.000 0.269 420 P C 1.032 178.380 177.300 0.080 0.000 1.217 420 P CA -0.310 62.826 63.100 0.059 0.000 0.783 420 P CB 0.309 32.012 31.700 0.005 0.000 0.898 421 T N -3.194 111.375 114.554 0.025 0.000 3.054 421 T HA 0.163 4.495 4.350 -0.030 0.000 0.255 421 T C 0.333 175.009 174.700 -0.039 0.000 1.035 421 T CA 0.012 62.167 62.100 0.091 0.000 0.941 421 T CB -0.053 68.874 68.868 0.097 0.000 1.026 421 T HN 0.230 nan 8.240 nan 0.000 0.533 422 Q N 0.233 119.834 119.800 -0.333 0.000 2.389 422 Q HA 0.447 4.768 4.340 -0.030 0.000 0.277 422 Q C 0.361 175.854 176.000 -0.845 0.000 1.082 422 Q CA -0.729 54.801 55.803 -0.456 0.000 0.810 422 Q CB 2.462 31.085 28.738 -0.192 0.000 1.374 422 Q HN 0.129 nan 8.270 nan 0.000 0.422 423 L N 2.277 123.052 121.223 -0.748 0.000 2.079 423 L HA -0.226 4.096 4.340 -0.030 0.000 0.210 423 L C 2.014 178.748 176.870 -0.226 0.000 1.081 423 L CA 2.727 57.298 54.840 -0.449 0.000 0.752 423 L CB -0.571 41.455 42.059 -0.056 0.000 0.896 423 L HN 0.812 nan 8.230 nan 0.000 0.433 424 S N -1.628 113.970 115.700 -0.170 0.000 2.382 424 S HA -0.187 4.265 4.470 -0.030 0.000 0.228 424 S C 1.729 176.274 174.600 -0.091 0.000 1.027 424 S CA 1.134 59.274 58.200 -0.100 0.000 0.991 424 S CB -0.783 62.373 63.200 -0.074 0.000 0.823 424 S HN 0.514 nan 8.310 nan 0.000 0.469 425 D N 1.802 122.127 120.400 -0.124 0.000 2.117 425 D HA -0.082 4.540 4.640 -0.030 0.000 0.197 425 D C 2.330 178.591 176.300 -0.065 0.000 0.987 425 D CA 1.625 55.573 54.000 -0.087 0.000 0.829 425 D CB -0.676 40.070 40.800 -0.091 0.000 0.961 425 D HN 0.530 nan 8.370 nan 0.000 0.460 426 V N -0.569 119.283 119.914 -0.104 0.000 2.667 426 V HA -0.127 3.975 4.120 -0.030 0.000 0.252 426 V C 2.102 178.205 176.094 0.015 0.000 1.065 426 V CA 0.864 63.153 62.300 -0.018 0.000 1.083 426 V CB -0.409 31.436 31.823 0.036 0.000 0.692 426 V HN 0.007 nan 8.190 nan 0.000 0.468 427 I N 1.173 121.738 120.570 -0.008 0.000 2.315 427 I HA -0.109 4.043 4.170 -0.030 0.000 0.248 427 I C 2.367 178.498 176.117 0.025 0.000 1.117 427 I CA 1.713 63.022 61.300 0.015 0.000 1.404 427 I CB -1.318 36.679 38.000 -0.004 0.000 1.071 427 I HN 0.345 nan 8.210 nan 0.000 0.419 428 D N 0.832 121.238 120.400 0.010 0.000 2.104 428 D HA -0.165 4.457 4.640 -0.030 0.000 0.194 428 D C 2.272 178.600 176.300 0.047 0.000 0.994 428 D CA 1.001 55.015 54.000 0.023 0.000 0.830 428 D CB -0.190 40.615 40.800 0.008 0.000 0.959 428 D HN 0.194 nan 8.370 nan 0.000 0.452 429 R N 0.243 120.771 120.500 0.046 0.000 2.120 429 R HA -0.071 4.251 4.340 -0.030 0.000 0.234 429 R C 2.328 178.694 176.300 0.110 0.000 1.123 429 R CA 0.244 56.384 56.100 0.067 0.000 0.975 429 R CB -1.006 29.327 30.300 0.056 0.000 0.866 429 R HN 0.262 nan 8.270 nan 0.000 0.446 430 L N 1.539 122.827 121.223 0.109 0.000 2.056 430 L HA -0.101 4.221 4.340 -0.030 0.000 0.207 430 L C 2.275 179.265 176.870 0.201 0.000 1.078 430 L CA 1.818 56.741 54.840 0.139 0.000 0.749 430 L CB -0.459 41.638 42.059 0.063 0.000 0.901 430 L HN 0.174 nan 8.230 nan 0.000 0.433 431 E N -0.597 119.691 120.200 0.146 0.000 2.110 431 E HA -0.223 4.109 4.350 -0.030 0.000 0.193 431 E C 1.986 178.743 176.600 0.262 0.000 0.988 431 E CA 1.118 57.622 56.400 0.174 0.000 0.804 431 E CB -0.143 29.613 29.700 0.092 0.000 0.745 431 E HN 0.627 nan 8.360 nan 0.000 0.458 432 A N 0.311 123.231 122.820 0.167 0.000 2.067 432 A HA -0.056 4.246 4.320 -0.030 0.000 0.217 432 A C 0.633 178.266 177.584 0.081 0.000 1.156 432 A CA 1.097 53.199 52.037 0.108 0.000 0.683 432 A CB 0.208 19.250 19.000 0.071 0.000 0.808 432 A HN 0.300 nan 8.150 nan 0.000 0.455 433 D N -1.082 119.400 120.400 0.136 0.000 2.472 433 D HA 0.149 4.771 4.640 -0.030 0.000 0.248 433 D C 0.023 176.452 176.300 0.216 0.000 1.271 433 D CA -0.426 53.647 54.000 0.122 0.000 0.888 433 D CB 0.056 40.946 40.800 0.149 0.000 1.337 433 D HN 0.422 nan 8.370 nan 0.000 0.526 434 H N 1.587 120.706 119.070 0.080 0.000 3.052 434 H HA 0.195 4.733 4.556 -0.030 0.000 0.257 434 H C 1.075 176.291 175.328 -0.187 0.000 1.193 434 H CA -0.111 55.869 56.048 -0.113 0.000 1.072 434 H CB 0.253 29.942 29.762 -0.121 0.000 1.685 434 H HN 0.336 nan 8.280 nan 0.000 0.630 435 E N 2.806 122.888 120.200 -0.196 0.000 2.058 435 E HA -0.257 4.075 4.350 -0.030 0.000 0.194 435 E C 1.992 178.545 176.600 -0.080 0.000 0.997 435 E CA 2.176 58.506 56.400 -0.117 0.000 0.801 435 E CB -0.806 28.868 29.700 -0.044 0.000 0.746 435 E HN 0.690 nan 8.360 nan 0.000 0.450 436 Y N -0.190 120.001 120.300 -0.182 0.000 2.315 436 Y HA -0.039 4.492 4.550 -0.031 0.000 0.288 436 Y C 1.864 177.622 175.900 -0.236 0.000 1.154 436 Y CA 1.093 59.051 58.100 -0.236 0.000 1.229 436 Y CB -0.511 37.657 38.460 -0.486 0.000 0.980 436 Y HN 0.031 nan 8.280 nan 0.000 0.540 437 L N 0.771 121.441 121.223 -0.921 0.000 2.240 437 L HA -0.067 4.255 4.340 -0.030 0.000 0.211 437 L C 2.417 179.118 176.870 -0.282 0.000 1.106 437 L CA 1.456 55.837 54.840 -0.765 0.000 0.793 437 L CB -0.626 40.740 42.059 -1.154 0.000 0.927 437 L HN 0.469 nan 8.230 nan 0.000 0.446 438 T N -4.338 110.093 114.554 -0.206 0.000 3.081 438 T HA 0.042 4.373 4.350 -0.030 0.000 0.255 438 T C 0.798 175.408 174.700 -0.149 0.000 1.113 438 T CA -0.259 61.781 62.100 -0.099 0.000 1.082 438 T CB -0.167 68.685 68.868 -0.027 0.000 0.939 438 T HN 0.035 nan 8.240 nan 0.000 0.506 439 E N 1.785 121.859 120.200 -0.210 0.000 2.608 439 E HA 0.221 4.552 4.350 -0.030 0.000 0.259 439 E C 1.460 177.747 176.600 -0.520 0.000 0.951 439 E CA 1.063 57.296 56.400 -0.278 0.000 0.945 439 E CB 0.014 29.559 29.700 -0.258 0.000 0.916 439 E HN 0.610 nan 8.360 nan 0.000 0.477 440 G N 2.931 111.570 108.800 -0.269 0.000 2.180 440 G HA2 -0.324 3.618 3.960 -0.030 0.000 0.263 440 G HA3 -0.324 3.618 3.960 -0.030 0.000 0.263 440 G C 0.933 175.752 174.900 -0.135 0.000 0.989 440 G CA 0.688 45.698 45.100 -0.151 0.000 0.692 440 G HN 1.237 nan 8.290 nan 0.000 0.526 441 G N -2.394 106.325 108.800 -0.136 0.000 2.203 441 G HA2 -0.167 3.775 3.960 -0.030 0.000 0.263 441 G HA3 -0.167 3.775 3.960 -0.030 0.000 0.263 441 G C 1.316 176.139 174.900 -0.128 0.000 1.012 441 G CA 1.118 46.161 45.100 -0.095 0.000 0.749 441 G HN 1.448 nan 8.290 nan 0.000 0.512 442 V N -0.988 118.820 119.914 -0.178 0.000 2.244 442 V HA 0.124 4.226 4.120 -0.030 0.000 0.244 442 V C 1.560 177.483 176.094 -0.285 0.000 1.042 442 V CA 1.842 64.020 62.300 -0.204 0.000 1.006 442 V CB -0.415 31.299 31.823 -0.181 0.000 0.641 442 V HN 0.351 nan 8.190 nan 0.000 0.446 443 F N 0.129 119.924 119.950 -0.258 0.000 2.397 443 F HA 0.489 4.997 4.527 -0.031 0.000 0.331 443 F C 0.674 176.370 175.800 -0.172 0.000 1.090 443 F CA -0.590 57.264 58.000 -0.243 0.000 1.065 443 F CB 1.387 40.204 39.000 -0.305 0.000 1.184 443 F HN 0.014 nan 8.300 nan 0.000 0.499 444 T N -1.555 113.018 114.554 0.031 0.000 2.925 444 T HA 0.266 4.597 4.350 -0.030 0.000 0.285 444 T C 0.793 175.517 174.700 0.039 0.000 1.021 444 T CA -0.938 61.171 62.100 0.016 0.000 1.042 444 T CB 1.289 70.147 68.868 -0.017 0.000 1.037 444 T HN 0.448 nan 8.240 nan 0.000 0.481 445 N N 1.332 120.058 118.700 0.045 0.000 2.094 445 N HA -0.174 4.548 4.740 -0.030 0.000 0.191 445 N C 1.478 176.995 175.510 0.011 0.000 1.023 445 N CA 1.910 54.983 53.050 0.039 0.000 0.857 445 N CB -0.608 37.927 38.487 0.080 0.000 1.013 445 N HN 0.949 nan 8.380 nan 0.000 0.426 446 D N 0.605 121.019 120.400 0.024 0.000 2.116 446 D HA -0.175 4.447 4.640 -0.030 0.000 0.193 446 D C 2.030 178.352 176.300 0.036 0.000 0.998 446 D CA 0.941 54.957 54.000 0.027 0.000 0.836 446 D CB -0.277 40.541 40.800 0.030 0.000 0.951 446 D HN 0.165 nan 8.370 nan 0.000 0.449 447 L N -0.063 121.183 121.223 0.039 0.000 2.056 447 L HA 0.027 4.349 4.340 -0.030 0.000 0.207 447 L C 2.272 179.233 176.870 0.153 0.000 1.078 447 L CA 1.415 56.302 54.840 0.079 0.000 0.749 447 L CB -0.449 41.634 42.059 0.039 0.000 0.901 447 L HN 0.228 nan 8.230 nan 0.000 0.433 448 I N -0.410 120.218 120.570 0.097 0.000 2.226 448 I HA -0.284 3.868 4.170 -0.030 0.000 0.245 448 I C 2.378 178.526 176.117 0.051 0.000 1.100 448 I CA 1.447 62.786 61.300 0.065 0.000 1.374 448 I CB -0.289 37.610 38.000 -0.168 0.000 1.057 448 I HN 0.324 nan 8.210 nan 0.000 0.413 449 E N 0.055 120.251 120.200 -0.007 0.000 2.110 449 E HA -0.194 4.138 4.350 -0.030 0.000 0.193 449 E C 2.114 178.756 176.600 0.070 0.000 0.988 449 E CA 1.865 58.273 56.400 0.013 0.000 0.804 449 E CB -0.083 29.618 29.700 0.002 0.000 0.745 449 E HN 0.454 nan 8.360 nan 0.000 0.458 450 T N 0.418 115.033 114.554 0.101 0.000 2.777 450 T HA -0.180 4.151 4.350 -0.030 0.000 0.266 450 T C 1.244 176.060 174.700 0.193 0.000 1.040 450 T CA 0.896 63.066 62.100 0.116 0.000 1.141 450 T CB -0.320 68.610 68.868 0.102 0.000 0.868 450 T HN 0.412 nan 8.240 nan 0.000 0.444 451 W N 1.658 122.985 121.300 0.044 0.000 2.358 451 W HA -0.091 4.551 4.660 -0.030 0.000 0.303 451 W C 1.806 178.352 176.519 0.046 0.000 1.208 451 W CA 0.915 58.288 57.345 0.047 0.000 1.274 451 W CB -0.479 29.014 29.460 0.055 0.000 1.138 451 W HN 0.249 nan 8.180 nan 0.000 0.515 452 I N 0.198 120.884 120.570 0.193 0.000 2.252 452 I HA -0.322 3.830 4.170 -0.030 0.000 0.245 452 I C 2.761 178.890 176.117 0.020 0.000 1.102 452 I CA 1.445 62.790 61.300 0.075 0.000 1.385 452 I CB -0.832 37.202 38.000 0.058 0.000 1.064 452 I HN -0.200 nan 8.210 nan 0.000 0.414 453 S N 0.372 116.097 115.700 0.041 0.000 2.353 453 S HA -0.216 4.235 4.470 -0.030 0.000 0.222 453 S C 1.945 176.549 174.600 0.006 0.000 1.035 453 S CA 1.537 59.748 58.200 0.018 0.000 1.025 453 S CB -0.401 62.815 63.200 0.027 0.000 0.902 453 S HN 0.402 nan 8.310 nan 0.000 0.440 454 F N 2.431 122.304 119.950 -0.128 0.000 2.095 454 F HA -0.169 4.340 4.527 -0.030 0.000 0.298 454 F C 2.216 177.887 175.800 -0.214 0.000 1.104 454 F CA 1.556 59.453 58.000 -0.171 0.000 1.232 454 F CB -0.109 38.760 39.000 -0.218 0.000 0.987 454 F HN 0.038 nan 8.300 nan 0.000 0.475 455 K N 0.220 120.575 120.400 -0.075 0.000 2.097 455 K HA -0.095 4.206 4.320 -0.030 0.000 0.205 455 K C 2.211 178.723 176.600 -0.146 0.000 1.050 455 K CA 1.192 57.385 56.287 -0.156 0.000 0.938 455 K CB -0.455 31.922 32.500 -0.205 0.000 0.718 455 K HN 0.345 nan 8.250 nan 0.000 0.442 456 R N 0.877 121.309 120.500 -0.113 0.000 2.066 456 R HA -0.084 4.238 4.340 -0.030 0.000 0.232 456 R C 2.185 178.414 176.300 -0.118 0.000 1.131 456 R CA 1.397 57.441 56.100 -0.094 0.000 0.955 456 R CB -0.023 30.240 30.300 -0.061 0.000 0.851 456 R HN 0.283 nan 8.270 nan 0.000 0.432 457 E N -0.379 119.731 120.200 -0.151 0.000 2.170 457 E HA -0.037 4.295 4.350 -0.030 0.000 0.191 457 E C 1.223 177.689 176.600 -0.223 0.000 0.981 457 E CA 0.839 57.142 56.400 -0.161 0.000 0.830 457 E CB 0.176 29.789 29.700 -0.145 0.000 0.775 457 E HN 0.411 nan 8.360 nan 0.000 0.470 458 N N -0.440 118.046 118.700 -0.357 0.000 2.356 458 N HA 0.025 4.747 4.740 -0.030 0.000 0.178 458 N C 1.122 176.452 175.510 -0.300 0.000 1.075 458 N CA 0.319 53.115 53.050 -0.424 0.000 0.889 458 N CB 0.532 38.508 38.487 -0.852 0.000 0.999 458 N HN 0.056 nan 8.380 nan 0.000 0.464 459 E N 0.391 120.447 120.200 -0.240 0.000 2.756 459 E HA 0.192 4.524 4.350 -0.030 0.000 0.192 459 E C 1.508 178.048 176.600 -0.100 0.000 1.022 459 E CA -0.158 56.151 56.400 -0.152 0.000 1.224 459 E CB 0.312 29.937 29.700 -0.126 0.000 1.252 459 E HN 0.032 nan 8.360 nan 0.000 0.494 460 I N 2.093 122.607 120.570 -0.092 0.000 2.099 460 I HA -0.260 3.892 4.170 -0.030 0.000 0.239 460 I C 2.723 178.806 176.117 -0.057 0.000 1.066 460 I CA 1.336 62.598 61.300 -0.064 0.000 1.324 460 I CB -0.109 37.853 38.000 -0.063 0.000 1.037 460 I HN 0.163 nan 8.210 nan 0.000 0.401 461 E N 1.034 121.193 120.200 -0.068 0.000 2.047 461 E HA -0.185 4.146 4.350 -0.030 0.000 0.191 461 E C -0.403 176.168 176.600 -0.049 0.000 0.987 461 E CA 1.560 57.927 56.400 -0.055 0.000 0.799 461 E CB -1.066 28.598 29.700 -0.060 0.000 0.752 461 E HN 0.276 nan 8.360 nan 0.000 0.449 462 P HA -0.112 nan 4.420 nan 0.000 0.218 462 P C 1.648 178.925 177.300 -0.038 0.000 1.148 462 P CA 0.919 63.987 63.100 -0.055 0.000 0.822 462 P CB 0.053 31.706 31.700 -0.079 0.000 0.784 463 V N -0.501 119.390 119.914 -0.039 0.000 2.323 463 V HA -0.221 3.881 4.120 -0.030 0.000 0.244 463 V C 2.133 178.232 176.094 0.008 0.000 1.041 463 V CA 1.982 64.271 62.300 -0.018 0.000 1.025 463 V CB -1.453 30.359 31.823 -0.018 0.000 0.656 463 V HN 0.091 nan 8.190 nan 0.000 0.451 464 N N 0.345 119.046 118.700 0.001 0.000 2.137 464 N HA -0.190 4.532 4.740 -0.030 0.000 0.190 464 N C 1.631 177.152 175.510 0.018 0.000 1.017 464 N CA 1.936 54.992 53.050 0.010 0.000 0.859 464 N CB -0.253 38.230 38.487 -0.006 0.000 1.002 464 N HN 0.720 nan 8.380 nan 0.000 0.428 465 I N -2.718 117.858 120.570 0.010 0.000 3.428 465 I HA 0.112 4.264 4.170 -0.030 0.000 0.286 465 I C -0.119 176.020 176.117 0.036 0.000 1.287 465 I CA 0.324 61.634 61.300 0.016 0.000 1.396 465 I CB 0.115 38.117 38.000 0.003 0.000 1.062 465 I HN -0.097 nan 8.210 nan 0.000 0.471 466 R N 2.678 123.205 120.500 0.045 0.000 2.229 466 R HA 0.446 4.768 4.340 -0.030 0.000 0.332 466 R C -2.334 174.035 176.300 0.115 0.000 0.989 466 R CA -1.796 54.344 56.100 0.068 0.000 0.842 466 R CB 0.597 30.923 30.300 0.042 0.000 1.119 466 R HN 0.044 nan 8.270 nan 0.000 0.456 467 P HA -0.116 nan 4.420 nan 0.000 0.264 467 P C -0.766 176.712 177.300 0.298 0.000 1.183 467 P CA 0.304 63.550 63.100 0.243 0.000 0.763 467 P CB 0.415 32.324 31.700 0.347 0.000 0.807 468 H N 5.188 124.383 119.070 0.210 0.000 2.548 468 H HA 0.134 4.673 4.556 -0.029 0.000 0.331 468 H C -1.613 173.897 175.328 0.303 0.000 1.093 468 H CA -1.963 54.205 56.048 0.200 0.000 1.367 468 H CB 1.037 30.890 29.762 0.153 0.000 1.455 468 H HN 0.240 nan 8.280 nan 0.000 0.519 469 P HA -0.194 nan 4.420 nan 0.000 0.216 469 P C 1.071 178.654 177.300 0.472 0.000 1.150 469 P CA 1.219 64.502 63.100 0.305 0.000 0.843 469 P CB -0.143 31.612 31.700 0.092 0.000 0.787 470 Y N 0.793 121.394 120.300 0.502 0.000 2.421 470 Y HA -0.125 4.406 4.550 -0.032 0.000 0.292 470 Y C 1.969 177.920 175.900 0.085 0.000 1.136 470 Y CA 1.243 59.471 58.100 0.214 0.000 1.255 470 Y CB -0.491 38.004 38.460 0.057 0.000 0.991 470 Y HN 0.043 nan 8.280 nan 0.000 0.552 471 E N -0.982 119.338 120.200 0.200 0.000 2.204 471 E HA -0.202 4.130 4.350 -0.030 0.000 0.195 471 E C 1.701 178.235 176.600 -0.110 0.000 0.990 471 E CA 1.222 57.637 56.400 0.026 0.000 0.821 471 E CB -0.319 29.486 29.700 0.175 0.000 0.750 471 E HN 0.485 nan 8.360 nan 0.000 0.477 472 F N 0.719 120.690 119.950 0.034 0.000 2.206 472 F HA -0.090 4.422 4.527 -0.026 0.000 0.298 472 F C 2.428 178.187 175.800 -0.070 0.000 1.090 472 F CA 0.836 58.865 58.000 0.048 0.000 1.323 472 F CB -0.269 38.765 39.000 0.056 0.000 1.028 472 F HN 0.012 nan 8.300 nan 0.000 0.492 473 A N 0.156 122.932 122.820 -0.073 0.000 1.902 473 A HA -0.122 4.179 4.320 -0.030 0.000 0.217 473 A C 2.178 179.531 177.584 -0.386 0.000 1.181 473 A CA 1.401 53.274 52.037 -0.274 0.000 0.623 473 A CB -0.984 17.707 19.000 -0.514 0.000 0.818 473 A HN 0.394 nan 8.150 nan 0.000 0.443 474 L N -2.793 118.061 121.223 -0.616 0.000 2.131 474 L HA -0.084 4.238 4.340 -0.030 0.000 0.206 474 L C 1.760 178.302 176.870 -0.548 0.000 1.087 474 L CA 1.075 55.438 54.840 -0.795 0.000 0.767 474 L CB -0.150 41.041 42.059 -1.446 0.000 0.917 474 L HN 0.534 nan 8.230 nan 0.000 0.441 475 Y N -4.358 115.886 120.300 -0.094 0.000 2.448 475 Y HA 0.064 4.596 4.550 -0.030 0.000 0.257 475 Y C 1.721 177.576 175.900 -0.075 0.000 1.089 475 Y CA -1.324 56.717 58.100 -0.098 0.000 1.245 475 Y CB -0.611 37.758 38.460 -0.151 0.000 1.282 475 Y HN -0.046 nan 8.280 nan 0.000 0.529 476 Y N 2.755 123.049 120.300 -0.010 0.000 2.193 476 Y HA -0.240 4.294 4.550 -0.027 0.000 0.285 476 Y C 1.504 177.418 175.900 0.024 0.000 1.166 476 Y CA 2.177 60.283 58.100 0.010 0.000 1.181 476 Y CB 0.079 38.594 38.460 0.093 0.000 0.976 476 Y HN 0.226 nan 8.280 nan 0.000 0.520 477 D N -0.059 120.415 120.400 0.124 0.000 2.427 477 D HA 0.067 4.688 4.640 -0.030 0.000 0.224 477 D C 0.500 176.807 176.300 0.011 0.000 1.157 477 D CA 0.364 54.399 54.000 0.058 0.000 0.828 477 D CB -1.244 39.636 40.800 0.133 0.000 0.974 477 D HN 0.205 nan 8.370 nan 0.000 0.498 478 V N 0.000 119.913 119.914 -0.002 0.000 2.409 478 V HA 0.000 4.102 4.120 -0.030 0.000 0.244 478 V CA 0.000 62.301 62.300 0.001 0.000 1.235 478 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556