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_B 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 32.445 32.500 -0.092 0.000 1.064 5 T N -1.270 113.212 114.554 -0.119 0.000 2.950 5 T HA 0.426 4.773 4.350 -0.005 0.000 0.288 5 T C -2.154 172.346 174.700 -0.333 0.000 1.035 5 T CA -2.108 59.884 62.100 -0.179 0.000 1.028 5 T CB 1.760 70.542 68.868 -0.142 0.000 1.109 5 T HN 0.083 nan 8.240 nan 0.000 0.514 6 P HA -0.141 nan 4.420 nan 0.000 0.216 6 P C 1.159 178.020 177.300 -0.732 0.000 1.157 6 P CA 1.207 63.632 63.100 -1.126 0.000 0.880 6 P CB -0.002 30.955 31.700 -1.238 0.000 0.791 7 D N -0.847 119.390 120.400 -0.270 0.000 2.144 7 D HA -0.153 4.484 4.640 -0.005 0.000 0.199 7 D C 1.477 177.752 176.300 -0.042 0.000 0.984 7 D CA 1.052 55.047 54.000 -0.007 0.000 0.834 7 D CB -0.562 40.251 40.800 0.021 0.000 0.955 7 D HN 0.211 nan 8.370 nan 0.000 0.465 8 D N 0.502 120.836 120.400 -0.109 0.000 2.133 8 D HA -0.122 4.515 4.640 -0.005 0.000 0.195 8 D C 2.320 178.576 176.300 -0.074 0.000 0.997 8 D CA 0.570 54.524 54.000 -0.077 0.000 0.840 8 D CB -0.195 40.552 40.800 -0.089 0.000 0.947 8 D HN 0.116 nan 8.370 nan 0.000 0.452 9 V N 0.822 120.637 119.914 -0.165 0.000 2.307 9 V HA -0.220 3.897 4.120 -0.005 0.000 0.245 9 V C 2.231 178.325 176.094 -0.000 0.000 1.045 9 V CA 1.256 63.491 62.300 -0.109 0.000 1.024 9 V CB -0.619 31.145 31.823 -0.098 0.000 0.651 9 V HN 0.027 nan 8.190 nan 0.000 0.449 10 F N 0.692 120.717 119.950 0.126 0.000 2.171 10 F HA -0.108 4.416 4.527 -0.005 0.000 0.300 10 F C 2.368 178.213 175.800 0.075 0.000 1.090 10 F CA 1.625 59.700 58.000 0.125 0.000 1.293 10 F CB -0.713 38.310 39.000 0.038 0.000 1.013 10 F HN 0.078 nan 8.300 nan 0.000 0.486 11 K N 0.462 120.980 120.400 0.196 0.000 2.057 11 K HA -0.187 4.131 4.320 -0.005 0.000 0.206 11 K C 2.173 178.821 176.600 0.080 0.000 1.050 11 K CA 1.145 57.498 56.287 0.110 0.000 0.935 11 K CB -0.470 32.067 32.500 0.061 0.000 0.715 11 K HN 0.212 nan 8.250 nan 0.000 0.439 12 L N 1.190 122.449 121.223 0.060 0.000 2.012 12 L HA -0.139 4.199 4.340 -0.005 0.000 0.210 12 L C 2.240 179.143 176.870 0.055 0.000 1.073 12 L CA 2.159 57.020 54.840 0.036 0.000 0.748 12 L CB -0.740 41.323 42.059 0.007 0.000 0.891 12 L HN 0.238 nan 8.230 nan 0.000 0.431 13 A N -0.784 122.099 122.820 0.106 0.000 1.883 13 A HA -0.283 4.034 4.320 -0.005 0.000 0.217 13 A C 2.479 180.122 177.584 0.098 0.000 1.186 13 A CA 2.189 54.297 52.037 0.120 0.000 0.624 13 A CB -0.615 18.533 19.000 0.246 0.000 0.822 13 A HN 0.505 nan 8.150 nan 0.000 0.444 14 K N -0.811 119.656 120.400 0.112 0.000 2.031 14 K HA -0.145 4.173 4.320 -0.005 0.000 0.205 14 K C 1.508 178.134 176.600 0.043 0.000 1.049 14 K CA 1.406 57.738 56.287 0.075 0.000 0.939 14 K CB -0.173 32.373 32.500 0.077 0.000 0.717 14 K HN 0.361 nan 8.250 nan 0.000 0.438 15 D N 0.915 121.338 120.400 0.040 0.000 2.123 15 D HA -0.153 4.484 4.640 -0.005 0.000 0.196 15 D C 1.489 177.797 176.300 0.012 0.000 0.992 15 D CA 1.117 55.130 54.000 0.021 0.000 0.833 15 D CB 0.006 40.816 40.800 0.017 0.000 0.954 15 D HN 0.220 nan 8.370 nan 0.000 0.455 16 E N 0.205 120.413 120.200 0.013 0.000 2.489 16 E HA 0.012 4.359 4.350 -0.005 0.000 0.193 16 E C 0.135 176.734 176.600 -0.002 0.000 1.057 16 E CA -0.013 56.388 56.400 0.001 0.000 0.866 16 E CB 0.246 29.944 29.700 -0.005 0.000 0.916 16 E HN 0.272 nan 8.360 nan 0.000 0.500 17 K N 0.250 120.653 120.400 0.004 0.000 3.150 17 K HA -0.143 4.174 4.320 -0.005 0.000 0.267 17 K C -0.450 176.136 176.600 -0.023 0.000 1.028 17 K CA 0.037 56.321 56.287 -0.006 0.000 0.753 17 K CB -1.594 30.900 32.500 -0.011 0.000 1.288 17 K HN -0.061 nan 8.250 nan 0.000 0.473 18 V N 1.182 121.088 119.914 -0.014 0.000 2.673 18 V HA -0.091 4.027 4.120 -0.005 0.000 0.303 18 V C 1.767 177.810 176.094 -0.085 0.000 1.046 18 V CA 0.845 63.124 62.300 -0.034 0.000 1.126 18 V CB 1.407 33.223 31.823 -0.012 0.000 0.934 18 V HN 0.427 nan 8.190 nan 0.000 0.487 19 E N 2.926 123.022 120.200 -0.173 0.000 2.201 19 E HA 0.080 4.428 4.350 -0.005 0.000 0.193 19 E C -0.549 175.706 176.600 -0.575 0.000 0.957 19 E CA 0.330 56.480 56.400 -0.417 0.000 0.858 19 E CB 0.439 29.802 29.700 -0.561 0.000 0.816 19 E HN 0.702 nan 8.360 nan 0.000 0.475 20 Y N -0.957 119.346 120.300 0.005 0.000 2.576 20 Y HA 0.471 5.018 4.550 -0.005 0.000 0.346 20 Y C -0.615 175.247 175.900 -0.064 0.000 1.018 20 Y CA -1.173 56.921 58.100 -0.010 0.000 1.050 20 Y CB 1.921 40.380 38.460 -0.000 0.000 1.280 20 Y HN -0.339 nan 8.280 nan 0.000 0.474 21 V N 1.658 121.625 119.914 0.088 0.000 2.487 21 V HA 0.284 4.401 4.120 -0.005 0.000 0.298 21 V C -1.144 174.879 176.094 -0.118 0.000 1.028 21 V CA -0.833 61.397 62.300 -0.116 0.000 0.860 21 V CB 1.767 33.388 31.823 -0.337 0.000 0.991 21 V HN 0.694 nan 8.190 nan 0.000 0.427 22 D N 3.356 123.675 120.400 -0.136 0.000 2.359 22 D HA 0.392 5.029 4.640 -0.005 0.000 0.230 22 D C -0.434 175.717 176.300 -0.248 0.000 1.118 22 D CA -0.046 53.858 54.000 -0.159 0.000 0.844 22 D CB 1.570 42.324 40.800 -0.076 0.000 1.059 22 D HN 0.278 nan 8.370 nan 0.000 0.493 23 V N 5.804 125.399 119.914 -0.531 0.000 2.372 23 V HA 0.322 4.439 4.120 -0.005 0.000 0.261 23 V C 0.597 176.367 176.094 -0.541 0.000 1.055 23 V CA -0.318 61.501 62.300 -0.802 0.000 0.930 23 V CB 0.309 31.109 31.823 -1.705 0.000 1.031 23 V HN 0.409 nan 8.190 nan 0.000 0.479 24 R N 5.114 125.514 120.500 -0.166 0.000 2.589 24 R HA 0.806 5.144 4.340 -0.005 0.000 0.293 24 R C -0.954 175.403 176.300 0.095 0.000 0.963 24 R CA -0.455 55.582 56.100 -0.105 0.000 0.905 24 R CB 2.104 32.317 30.300 -0.145 0.000 1.144 24 R HN 0.699 nan 8.270 nan 0.000 0.459 25 F N -1.680 118.205 119.950 -0.109 0.000 2.654 25 F HA 0.506 5.031 4.527 -0.004 0.000 0.308 25 F C -0.914 174.848 175.800 -0.063 0.000 1.108 25 F CA -1.382 56.567 58.000 -0.085 0.000 0.957 25 F CB 0.788 39.753 39.000 -0.058 0.000 1.309 25 F HN 0.413 nan 8.300 nan 0.000 0.446 26 C N 3.320 122.626 119.300 0.010 0.000 2.350 26 C HA 0.570 5.028 4.460 -0.005 0.000 0.348 26 C C -0.174 174.847 174.990 0.052 0.000 1.260 26 C CA -0.273 58.725 59.018 -0.035 0.000 1.966 26 C CB -0.217 27.484 27.740 -0.065 0.000 2.380 26 C HN 0.960 nan 8.230 nan 0.000 0.535 27 D N 3.546 123.963 120.400 0.028 0.000 2.466 27 D HA 0.102 4.739 4.640 -0.005 0.000 0.262 27 D C 0.899 177.253 176.300 0.091 0.000 1.177 27 D CA -0.683 53.371 54.000 0.089 0.000 1.035 27 D CB 0.371 41.209 40.800 0.065 0.000 1.105 27 D HN 0.361 nan 8.370 nan 0.000 0.551 28 L N 0.376 121.651 121.223 0.086 0.000 1.976 28 L HA -0.025 4.312 4.340 -0.005 0.000 0.209 28 L C -0.869 176.112 176.870 0.186 0.000 1.071 28 L CA 1.834 56.746 54.840 0.119 0.000 0.746 28 L CB -1.545 40.541 42.059 0.044 0.000 0.890 28 L HN 0.467 nan 8.230 nan 0.000 0.432 29 P HA -0.020 nan 4.420 nan 0.000 0.222 29 P C 0.707 178.106 177.300 0.166 0.000 1.147 29 P CA 1.920 65.050 63.100 0.050 0.000 0.790 29 P CB 0.030 31.701 31.700 -0.047 0.000 0.780 30 G N -1.676 107.199 108.800 0.125 0.000 2.200 30 G HA2 -0.095 3.862 3.960 -0.005 0.000 0.145 30 G HA3 -0.095 3.862 3.960 -0.005 0.000 0.145 30 G C -0.170 174.764 174.900 0.057 0.000 1.021 30 G CA -0.546 44.623 45.100 0.116 0.000 0.720 30 G HN 0.128 nan 8.290 nan 0.000 0.494 31 I N 2.346 122.935 120.570 0.031 0.000 2.365 31 I HA 0.418 4.585 4.170 -0.005 0.000 0.291 31 I C 0.753 176.834 176.117 -0.059 0.000 1.004 31 I CA -0.612 60.680 61.300 -0.012 0.000 1.311 31 I CB 1.118 39.112 38.000 -0.010 0.000 1.401 31 I HN -0.015 nan 8.210 nan 0.000 0.491 32 M N 5.597 125.140 119.600 -0.094 0.000 2.228 32 M HA 0.180 4.658 4.480 -0.005 0.000 0.351 32 M C 0.195 176.332 176.300 -0.272 0.000 1.233 32 M CA -0.051 55.140 55.300 -0.182 0.000 1.129 32 M CB 0.427 32.916 32.600 -0.185 0.000 1.604 32 M HN 0.434 nan 8.290 nan 0.000 0.457 33 Q N 2.458 121.963 119.800 -0.490 0.000 2.241 33 Q HA 0.622 4.960 4.340 -0.005 0.000 0.262 33 Q C -0.619 175.051 176.000 -0.550 0.000 1.014 33 Q CA -0.468 54.975 55.803 -0.600 0.000 0.885 33 Q CB 2.149 30.209 28.738 -1.129 0.000 1.311 33 Q HN 0.897 nan 8.270 nan 0.000 0.461 34 H N -1.688 117.114 119.070 -0.448 0.000 3.042 34 H HA 0.725 5.279 4.556 -0.005 0.000 0.346 34 H C -1.303 173.955 175.328 -0.117 0.000 1.294 34 H CA -1.000 54.852 56.048 -0.328 0.000 1.141 34 H CB 1.159 30.745 29.762 -0.294 0.000 1.872 34 H HN 0.506 nan 8.280 nan 0.000 0.541 35 F N -0.873 118.849 119.950 -0.380 0.000 2.664 35 F HA 0.826 5.350 4.527 -0.005 0.000 0.317 35 F C -1.496 174.110 175.800 -0.323 0.000 1.108 35 F CA -1.027 56.688 58.000 -0.475 0.000 0.957 35 F CB 1.897 40.581 39.000 -0.527 0.000 1.365 35 F HN 0.639 nan 8.300 nan 0.000 0.475 36 T N 2.567 117.079 114.554 -0.069 0.000 2.876 36 T HA 0.705 5.052 4.350 -0.005 0.000 0.289 36 T C -0.603 174.107 174.700 0.018 0.000 1.014 36 T CA -0.545 61.489 62.100 -0.110 0.000 0.986 36 T CB 1.649 70.423 68.868 -0.158 0.000 1.021 36 T HN 0.804 nan 8.240 nan 0.000 0.458 37 I N 0.124 120.714 120.570 0.034 0.000 2.740 37 I HA 0.753 4.920 4.170 -0.005 0.000 0.303 37 I C -2.816 173.437 176.117 0.228 0.000 1.044 37 I CA -3.348 58.031 61.300 0.132 0.000 1.064 37 I CB 2.265 40.359 38.000 0.157 0.000 1.249 37 I HN 0.283 nan 8.210 nan 0.000 0.433 38 P HA 0.095 nan 4.420 nan 0.000 0.271 38 P C 0.458 177.889 177.300 0.218 0.000 1.216 38 P CA -0.109 63.189 63.100 0.330 0.000 0.776 38 P CB 1.374 33.215 31.700 0.236 0.000 0.881 39 A N 3.445 126.350 122.820 0.142 0.000 1.948 39 A HA -0.209 4.108 4.320 -0.005 0.000 0.220 39 A C 2.167 179.869 177.584 0.195 0.000 1.177 39 A CA 2.380 54.504 52.037 0.145 0.000 0.636 39 A CB -1.764 17.270 19.000 0.057 0.000 0.815 39 A HN 0.662 nan 8.150 nan 0.000 0.449 40 S N -0.558 115.218 115.700 0.127 0.000 2.493 40 S HA 0.159 4.626 4.470 -0.005 0.000 0.243 40 S C 1.433 176.108 174.600 0.125 0.000 0.991 40 S CA 1.074 59.337 58.200 0.106 0.000 0.957 40 S CB -0.364 62.876 63.200 0.066 0.000 0.756 40 S HN 1.013 nan 8.310 nan 0.000 0.521 41 A N -0.089 122.836 122.820 0.175 0.000 2.430 41 A HA 0.508 4.825 4.320 -0.005 0.000 0.243 41 A C 0.129 177.867 177.584 0.256 0.000 1.254 41 A CA -0.532 51.608 52.037 0.173 0.000 0.914 41 A CB -0.269 18.827 19.000 0.160 0.000 0.998 41 A HN 0.497 nan 8.150 nan 0.000 0.515 42 F N 2.612 122.645 119.950 0.138 0.000 2.334 42 F HA 0.484 5.008 4.527 -0.004 0.000 0.365 42 F C -0.348 175.613 175.800 0.268 0.000 1.124 42 F CA -1.526 56.604 58.000 0.217 0.000 1.166 42 F CB 0.243 39.383 39.000 0.233 0.000 1.355 42 F HN 0.375 nan 8.300 nan 0.000 0.532 43 D N 2.981 123.307 120.400 -0.123 0.000 2.837 43 D HA 0.279 4.917 4.640 -0.005 0.000 0.294 43 D C 0.613 176.866 176.300 -0.078 0.000 1.158 43 D CA -0.680 53.172 54.000 -0.246 0.000 1.073 43 D CB 0.681 41.382 40.800 -0.165 0.000 1.419 43 D HN 0.193 nan 8.370 nan 0.000 0.584 44 K N -0.319 120.001 120.400 -0.133 0.000 2.103 44 K HA -0.110 4.207 4.320 -0.005 0.000 0.207 44 K C 1.858 178.548 176.600 0.150 0.000 1.048 44 K CA 1.707 58.061 56.287 0.112 0.000 0.930 44 K CB -0.334 32.158 32.500 -0.013 0.000 0.716 44 K HN 0.513 nan 8.250 nan 0.000 0.444 45 S N 0.542 116.279 115.700 0.060 0.000 2.500 45 S HA -0.069 4.398 4.470 -0.005 0.000 0.239 45 S C 1.987 176.632 174.600 0.075 0.000 0.989 45 S CA 0.800 59.036 58.200 0.060 0.000 0.951 45 S CB -0.377 62.843 63.200 0.033 0.000 0.759 45 S HN 0.001 nan 8.310 nan 0.000 0.523 46 V N 0.477 120.435 119.914 0.073 0.000 2.379 46 V HA -0.014 4.104 4.120 -0.005 0.000 0.245 46 V C 2.112 178.182 176.094 -0.040 0.000 1.044 46 V CA 1.585 63.904 62.300 0.032 0.000 1.036 46 V CB -0.957 30.855 31.823 -0.019 0.000 0.664 46 V HN 0.472 nan 8.190 nan 0.000 0.453 47 F N 0.554 120.515 119.950 0.018 0.000 2.206 47 F HA -0.097 4.428 4.527 -0.005 0.000 0.298 47 F C 2.289 178.092 175.800 0.005 0.000 1.090 47 F CA 1.514 59.515 58.000 0.001 0.000 1.323 47 F CB -0.329 38.658 39.000 -0.022 0.000 1.028 47 F HN 0.207 nan 8.300 nan 0.000 0.492 48 D N -0.184 120.323 120.400 0.179 0.000 2.144 48 D HA -0.093 4.544 4.640 -0.005 0.000 0.207 48 D C 1.541 177.866 176.300 0.041 0.000 0.970 48 D CA 1.404 55.459 54.000 0.091 0.000 0.853 48 D CB -0.354 40.489 40.800 0.071 0.000 1.007 48 D HN 0.244 nan 8.370 nan 0.000 0.469 49 D N -0.420 120.005 120.400 0.041 0.000 2.338 49 D HA 0.253 4.890 4.640 -0.005 0.000 0.208 49 D C 1.396 177.707 176.300 0.019 0.000 0.997 49 D CA 0.877 54.888 54.000 0.019 0.000 0.880 49 D CB 0.747 41.561 40.800 0.023 0.000 0.980 49 D HN 0.258 nan 8.370 nan 0.000 0.509 50 G N 0.320 109.149 108.800 0.047 0.000 2.685 50 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.387 50 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.387 50 G C -1.043 173.916 174.900 0.097 0.000 1.324 50 G CA -0.712 44.438 45.100 0.084 0.000 0.878 50 G HN 0.166 nan 8.290 nan 0.000 0.527 51 L N 0.437 121.732 121.223 0.121 0.000 2.322 51 L HA 0.712 5.050 4.340 -0.005 0.000 0.281 51 L C 0.940 177.852 176.870 0.070 0.000 1.014 51 L CA -0.586 54.316 54.840 0.105 0.000 0.815 51 L CB 1.831 43.963 42.059 0.122 0.000 1.247 51 L HN 1.175 nan 8.230 nan 0.000 0.421 52 A N 3.247 126.095 122.820 0.047 0.000 2.354 52 A HA 0.673 4.991 4.320 -0.005 0.000 0.269 52 A C -1.085 176.528 177.584 0.049 0.000 1.109 52 A CA 0.032 52.072 52.037 0.005 0.000 0.800 52 A CB 0.462 19.442 19.000 -0.033 0.000 1.045 52 A HN 0.524 nan 8.150 nan 0.000 0.489 53 F N 0.759 120.570 119.950 -0.231 0.000 2.628 53 F HA 0.343 4.867 4.527 -0.005 0.000 0.309 53 F C -0.478 175.149 175.800 -0.288 0.000 1.108 53 F CA -1.037 56.759 58.000 -0.339 0.000 0.971 53 F CB 1.544 40.276 39.000 -0.447 0.000 1.279 53 F HN 0.733 nan 8.300 nan 0.000 0.441 54 D N 2.520 122.366 120.400 -0.924 0.000 2.586 54 D HA 0.222 4.859 4.640 -0.005 0.000 0.234 54 D C 1.179 177.187 176.300 -0.488 0.000 1.132 54 D CA 1.488 55.091 54.000 -0.661 0.000 0.860 54 D CB 1.080 41.454 40.800 -0.709 0.000 1.159 54 D HN 0.760 nan 8.370 nan 0.000 0.490 55 G N 2.157 110.756 108.800 -0.334 0.000 2.985 55 G HA2 -0.093 3.864 3.960 -0.005 0.000 0.209 55 G HA3 -0.093 3.864 3.960 -0.005 0.000 0.209 55 G C 1.209 175.924 174.900 -0.308 0.000 1.165 55 G CA 0.255 45.174 45.100 -0.301 0.000 0.776 55 G HN 0.482 nan 8.290 nan 0.000 0.541 56 S N -0.123 115.410 115.700 -0.278 0.000 2.486 56 S HA 0.042 4.509 4.470 -0.005 0.000 0.220 56 S C 2.427 176.912 174.600 -0.193 0.000 1.011 56 S CA 1.157 59.197 58.200 -0.267 0.000 0.921 56 S CB 0.020 63.106 63.200 -0.190 0.000 0.785 56 S HN 0.250 nan 8.310 nan 0.000 0.517 57 S N 1.548 117.144 115.700 -0.173 0.000 2.377 57 S HA 0.176 4.643 4.470 -0.005 0.000 0.223 57 S C 1.668 176.367 174.600 0.164 0.000 1.030 57 S CA 0.819 59.007 58.200 -0.021 0.000 0.970 57 S CB -0.327 62.790 63.200 -0.139 0.000 0.830 57 S HN 0.493 nan 8.310 nan 0.000 0.473 58 I N 1.282 121.886 120.570 0.057 0.000 2.394 58 I HA -0.108 4.059 4.170 -0.005 0.000 0.251 58 I C 2.524 178.672 176.117 0.052 0.000 1.136 58 I CA 1.053 62.353 61.300 0.001 0.000 1.425 58 I CB -0.143 37.690 38.000 -0.278 0.000 1.079 58 I HN 0.168 nan 8.210 nan 0.000 0.425 59 R N 0.220 120.647 120.500 -0.122 0.000 2.210 59 R HA 0.089 4.427 4.340 -0.005 0.000 0.203 59 R C 1.679 177.925 176.300 -0.090 0.000 1.010 59 R CA 0.788 56.773 56.100 -0.192 0.000 1.008 59 R CB 0.093 30.019 30.300 -0.623 0.000 0.923 59 R HN 0.475 nan 8.270 nan 0.000 0.469 60 G N 0.882 109.661 108.800 -0.036 0.000 2.225 60 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.254 60 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.254 60 G C 0.123 175.122 174.900 0.165 0.000 0.988 60 G CA 0.575 45.738 45.100 0.104 0.000 0.625 60 G HN 0.387 nan 8.290 nan 0.000 0.527 61 F N -0.705 119.304 119.950 0.098 0.000 2.611 61 F HA 0.940 5.465 4.527 -0.005 0.000 0.324 61 F C -0.040 175.790 175.800 0.050 0.000 1.061 61 F CA -1.678 56.371 58.000 0.082 0.000 0.954 61 F CB 0.892 39.951 39.000 0.097 0.000 1.301 61 F HN 0.071 nan 8.300 nan 0.000 0.482 68 D N 2.254 122.545 120.400 -0.181 0.000 2.304 68 D HA 0.619 5.256 4.640 -0.005 0.000 0.250 68 D C -0.416 175.713 176.300 -0.284 0.000 1.107 68 D CA 0.359 54.219 54.000 -0.233 0.000 0.885 68 D CB 0.693 41.370 40.800 -0.207 0.000 1.192 68 D HN 0.227 nan 8.370 nan 0.000 0.436 69 M N 2.141 121.587 119.600 -0.256 0.000 2.602 69 M HA 0.426 4.904 4.480 -0.005 0.000 0.312 69 M C -1.010 175.197 176.300 -0.154 0.000 1.181 69 M CA -1.026 54.130 55.300 -0.241 0.000 0.910 69 M CB 1.645 34.074 32.600 -0.286 0.000 1.723 69 M HN 0.279 nan 8.290 nan 0.000 0.459 70 L N 2.687 123.849 121.223 -0.103 0.000 2.322 70 L HA 0.639 4.977 4.340 -0.005 0.000 0.281 70 L C -1.571 175.341 176.870 0.070 0.000 1.014 70 L CA -0.199 54.629 54.840 -0.021 0.000 0.815 70 L CB 1.130 43.174 42.059 -0.024 0.000 1.247 70 L HN 0.610 nan 8.230 nan 0.000 0.421 71 L N 6.171 127.450 121.223 0.094 0.000 2.313 71 L HA 0.534 4.871 4.340 -0.005 0.000 0.283 71 L C -0.931 176.191 176.870 0.419 0.000 1.013 71 L CA -0.462 54.502 54.840 0.206 0.000 0.816 71 L CB 1.609 43.647 42.059 -0.035 0.000 1.236 71 L HN 0.499 nan 8.230 nan 0.000 0.419 72 L N 5.608 127.121 121.223 0.484 0.000 2.333 72 L HA 0.559 4.896 4.340 -0.005 0.000 0.280 72 L C -2.211 174.674 176.870 0.026 0.000 1.004 72 L CA -1.777 53.233 54.840 0.283 0.000 0.820 72 L CB 2.333 44.492 42.059 0.168 0.000 1.247 72 L HN 0.324 nan 8.230 nan 0.000 0.416 73 P HA 0.072 nan 4.420 nan 0.000 0.278 73 P C -1.342 175.710 177.300 -0.413 0.000 1.238 73 P CA -0.314 62.048 63.100 -1.231 0.000 0.794 73 P CB 1.220 32.014 31.700 -1.509 0.000 0.955 74 D N 3.658 123.848 120.400 -0.351 0.000 2.427 74 D HA 0.164 4.801 4.640 -0.005 0.000 0.226 74 D C -1.465 174.824 176.300 -0.018 0.000 1.076 74 D CA -2.593 51.402 54.000 -0.008 0.000 0.849 74 D CB 0.984 41.766 40.800 -0.029 0.000 1.052 74 D HN 0.119 nan 8.370 nan 0.000 0.515 75 P HA -0.153 nan 4.420 nan 0.000 0.221 75 P C 0.992 178.269 177.300 -0.039 0.000 1.145 75 P CA 0.705 63.868 63.100 0.105 0.000 0.795 75 P CB 0.591 32.345 31.700 0.090 0.000 0.775 76 E N 0.596 120.743 120.200 -0.088 0.000 2.338 76 E HA -0.107 4.240 4.350 -0.005 0.000 0.197 76 E C 1.594 178.038 176.600 -0.261 0.000 1.007 76 E CA 1.451 57.706 56.400 -0.243 0.000 0.849 76 E CB -0.893 28.486 29.700 -0.535 0.000 0.774 76 E HN 0.275 nan 8.360 nan 0.000 0.506 77 T N -2.675 111.767 114.554 -0.186 0.000 3.086 77 T HA 0.427 4.774 4.350 -0.005 0.000 0.250 77 T C 0.682 175.296 174.700 -0.144 0.000 1.074 77 T CA 0.055 62.056 62.100 -0.165 0.000 0.988 77 T CB 0.166 68.959 68.868 -0.126 0.000 0.988 77 T HN 0.174 nan 8.240 nan 0.000 0.530 78 A N 2.401 125.144 122.820 -0.129 0.000 2.492 78 A HA 0.627 4.944 4.320 -0.005 0.000 0.254 78 A C 0.167 177.686 177.584 -0.108 0.000 1.091 78 A CA -0.406 51.564 52.037 -0.112 0.000 0.768 78 A CB 0.142 19.095 19.000 -0.078 0.000 1.028 78 A HN 0.394 nan 8.150 nan 0.000 0.498 79 R N 2.289 122.729 120.500 -0.101 0.000 2.566 79 R HA 0.284 4.621 4.340 -0.005 0.000 0.271 79 R C -1.140 175.119 176.300 -0.068 0.000 1.071 79 R CA -0.931 55.120 56.100 -0.082 0.000 0.915 79 R CB 1.065 31.321 30.300 -0.073 0.000 1.228 79 R HN 0.620 nan 8.270 nan 0.000 0.449 80 I N 2.235 122.771 120.570 -0.057 0.000 2.598 80 I HA -0.041 4.126 4.170 -0.005 0.000 0.284 80 I C 0.939 177.028 176.117 -0.048 0.000 1.140 80 I CA 0.097 61.367 61.300 -0.050 0.000 1.420 80 I CB 0.007 37.977 38.000 -0.049 0.000 1.387 80 I HN 0.384 nan 8.210 nan 0.000 0.553 81 D N 9.873 130.258 120.400 -0.024 0.000 2.358 81 D HA 0.089 4.727 4.640 -0.005 0.000 0.258 81 D C -1.567 174.666 176.300 -0.112 0.000 1.223 81 D CA -1.174 52.831 54.000 0.009 0.000 0.886 81 D CB 1.600 42.461 40.800 0.102 0.000 1.120 81 D HN 0.311 nan 8.370 nan 0.000 0.482 82 P HA 0.046 nan 4.420 nan 0.000 0.249 82 P C 0.561 177.537 177.300 -0.541 0.000 1.229 82 P CA 0.306 63.088 63.100 -0.531 0.000 0.788 82 P CB 0.075 31.317 31.700 -0.763 0.000 1.072 83 F N -0.610 119.368 119.950 0.047 0.000 2.637 83 F HA 0.314 4.838 4.527 -0.004 0.000 0.284 83 F C 1.459 177.290 175.800 0.052 0.000 1.105 83 F CA -0.481 57.538 58.000 0.031 0.000 1.356 83 F CB -0.490 38.502 39.000 -0.013 0.000 1.096 83 F HN -0.303 nan 8.300 nan 0.000 0.616 84 R N 1.268 121.908 120.500 0.233 0.000 2.401 84 R HA 0.354 4.692 4.340 -0.005 0.000 0.299 84 R C 1.294 177.671 176.300 0.128 0.000 1.064 84 R CA 0.356 56.561 56.100 0.176 0.000 1.000 84 R CB 0.935 31.335 30.300 0.166 0.000 0.973 84 R HN 0.241 nan 8.270 nan 0.000 0.438 85 A N 4.481 127.375 122.820 0.123 0.000 1.883 85 A HA -0.088 4.229 4.320 -0.005 0.000 0.217 85 A C 0.911 178.553 177.584 0.096 0.000 1.186 85 A CA 1.601 53.698 52.037 0.099 0.000 0.624 85 A CB -0.475 18.582 19.000 0.095 0.000 0.822 85 A HN 0.772 nan 8.150 nan 0.000 0.444 86 A N -0.119 122.782 122.820 0.134 0.000 2.454 86 A HA 0.454 4.771 4.320 -0.005 0.000 0.260 86 A C 0.246 177.902 177.584 0.120 0.000 1.106 86 A CA -0.339 51.789 52.037 0.151 0.000 0.780 86 A CB -0.082 19.112 19.000 0.323 0.000 1.044 86 A HN 0.300 nan 8.150 nan 0.000 0.498 87 K N 2.099 122.524 120.400 0.041 0.000 2.419 87 K HA 0.227 4.544 4.320 -0.005 0.000 0.282 87 K C -0.357 176.260 176.600 0.030 0.000 1.056 87 K CA 0.960 57.258 56.287 0.019 0.000 1.035 87 K CB -0.048 32.442 32.500 -0.016 0.000 0.921 87 K HN 0.670 nan 8.250 nan 0.000 0.472 88 T N 4.484 119.066 114.554 0.047 0.000 2.876 88 T HA 0.401 4.748 4.350 -0.005 0.000 0.289 88 T C -1.362 173.335 174.700 -0.005 0.000 1.014 88 T CA -0.758 61.376 62.100 0.057 0.000 0.986 88 T CB 1.116 70.046 68.868 0.105 0.000 1.021 88 T HN 0.373 nan 8.240 nan 0.000 0.458 89 L N 3.734 124.928 121.223 -0.048 0.000 2.287 89 L HA 0.564 4.901 4.340 -0.005 0.000 0.287 89 L C -0.764 176.026 176.870 -0.133 0.000 1.022 89 L CA -0.463 54.316 54.840 -0.102 0.000 0.814 89 L CB 0.717 42.683 42.059 -0.156 0.000 1.217 89 L HN 0.442 nan 8.230 nan 0.000 0.420 90 N N 6.563 125.192 118.700 -0.119 0.000 2.438 90 N HA 0.581 5.318 4.740 -0.005 0.000 0.282 90 N C -0.995 174.435 175.510 -0.133 0.000 1.037 90 N CA -0.068 52.900 53.050 -0.136 0.000 0.942 90 N CB 1.574 39.963 38.487 -0.164 0.000 1.136 90 N HN 0.534 nan 8.380 nan 0.000 0.481 91 I N 1.066 121.580 120.570 -0.093 0.000 2.619 91 I HA 0.306 4.473 4.170 -0.005 0.000 0.292 91 I C -0.553 175.576 176.117 0.021 0.000 1.100 91 I CA -1.049 60.197 61.300 -0.090 0.000 1.043 91 I CB 1.961 39.860 38.000 -0.168 0.000 1.239 91 I HN 0.164 nan 8.210 nan 0.000 0.420 92 N N 4.412 123.058 118.700 -0.089 0.000 2.524 92 N HA 0.588 5.325 4.740 -0.005 0.000 0.283 92 N C -1.119 174.294 175.510 -0.163 0.000 1.142 92 N CA 0.020 53.045 53.050 -0.041 0.000 0.984 92 N CB 0.980 39.394 38.487 -0.123 0.000 1.155 92 N HN 0.347 nan 8.380 nan 0.000 0.467 93 F N 0.165 119.972 119.950 -0.239 0.000 2.598 93 F HA 0.527 5.052 4.527 -0.005 0.000 0.327 93 F C -0.165 175.442 175.800 -0.322 0.000 1.057 93 F CA -1.006 56.867 58.000 -0.211 0.000 0.957 93 F CB 1.263 40.216 39.000 -0.078 0.000 1.278 93 F HN 0.221 nan 8.300 nan 0.000 0.484 94 F N 0.901 120.961 119.950 0.184 0.000 2.425 94 F HA 0.571 5.095 4.527 -0.004 0.000 0.331 94 F C -0.203 175.666 175.800 0.115 0.000 1.085 94 F CA -1.105 56.947 58.000 0.086 0.000 1.028 94 F CB 1.215 40.254 39.000 0.065 0.000 1.177 94 F HN -0.088 nan 8.300 nan 0.000 0.487 95 V N 3.300 123.314 119.914 0.168 0.000 2.383 95 V HA 0.276 4.393 4.120 -0.005 0.000 0.275 95 V C -0.133 175.943 176.094 -0.030 0.000 1.036 95 V CA -0.526 61.826 62.300 0.087 0.000 0.889 95 V CB 0.403 32.283 31.823 0.095 0.000 0.985 95 V HN 0.677 nan 8.190 nan 0.000 0.459 96 H N 1.948 121.050 119.070 0.052 0.000 2.679 96 H HA 0.324 4.877 4.556 -0.005 0.000 0.367 96 H C -0.765 174.526 175.328 -0.061 0.000 1.162 96 H CA -0.775 55.288 56.048 0.025 0.000 1.181 96 H CB 2.400 32.172 29.762 0.016 0.000 1.693 96 H HN 0.728 nan 8.280 nan 0.000 0.538 97 D N 2.090 122.525 120.400 0.059 0.000 2.424 97 D HA 0.024 4.661 4.640 -0.005 0.000 0.244 97 D C -1.556 174.649 176.300 -0.159 0.000 1.134 97 D CA -1.214 52.739 54.000 -0.078 0.000 0.881 97 D CB 1.325 42.134 40.800 0.015 0.000 1.191 97 D HN 0.177 nan 8.370 nan 0.000 0.445 98 P HA -0.069 nan 4.420 nan 0.000 0.216 98 P C 0.724 177.830 177.300 -0.324 0.000 1.153 98 P CA 0.969 63.812 63.100 -0.428 0.000 0.844 98 P CB 0.026 31.343 31.700 -0.638 0.000 0.787 99 F N 0.255 120.208 119.950 0.005 0.000 2.060 99 F HA -0.094 4.431 4.527 -0.004 0.000 0.295 99 F C 2.377 178.186 175.800 0.014 0.000 1.120 99 F CA 1.820 59.823 58.000 0.006 0.000 1.205 99 F CB -2.533 36.469 39.000 0.003 0.000 0.986 99 F HN -0.060 nan 8.300 nan 0.000 0.470 100 T N -2.354 112.322 114.554 0.204 0.000 3.081 100 T HA 0.148 4.495 4.350 -0.005 0.000 0.255 100 T C 1.237 175.992 174.700 0.090 0.000 1.113 100 T CA 0.332 62.516 62.100 0.139 0.000 1.082 100 T CB -0.432 68.522 68.868 0.143 0.000 0.939 100 T HN 0.321 nan 8.240 nan 0.000 0.506 101 L N -0.427 120.838 121.223 0.070 0.000 4.625 101 L HA -0.148 4.189 4.340 -0.005 0.000 0.428 101 L C -0.207 176.784 176.870 0.203 0.000 1.129 101 L CA 0.443 55.326 54.840 0.070 0.000 0.978 101 L CB -1.491 40.566 42.059 -0.005 0.000 2.043 101 L HN 0.419 nan 8.230 nan 0.000 0.847 102 E N 0.982 121.282 120.200 0.168 0.000 2.360 102 E HA 0.205 4.552 4.350 -0.005 0.000 0.269 102 E C -1.969 174.711 176.600 0.133 0.000 1.022 102 E CA -1.778 54.711 56.400 0.149 0.000 0.887 102 E CB 0.460 30.219 29.700 0.098 0.000 0.990 102 E HN 0.034 nan 8.360 nan 0.000 0.426 103 P HA -0.087 nan 4.420 nan 0.000 0.263 103 P C -0.432 176.822 177.300 -0.076 0.000 1.195 103 P CA 0.136 63.064 63.100 -0.287 0.000 0.762 103 P CB -0.056 31.491 31.700 -0.254 0.000 0.799 104 Y N 3.652 123.836 120.300 -0.195 0.000 2.632 104 Y HA 0.000 4.547 4.550 -0.005 0.000 0.329 104 Y C 1.519 177.365 175.900 -0.090 0.000 1.174 104 Y CA -0.195 57.846 58.100 -0.098 0.000 1.469 104 Y CB 0.291 38.703 38.460 -0.081 0.000 1.242 104 Y HN 0.435 nan 8.280 nan 0.000 0.540 105 S N 4.711 120.206 115.700 -0.342 0.000 2.547 105 S HA -0.035 4.432 4.470 -0.005 0.000 0.235 105 S C 1.236 175.510 174.600 -0.542 0.000 0.980 105 S CA 0.796 58.775 58.200 -0.368 0.000 0.941 105 S CB -0.151 62.930 63.200 -0.198 0.000 0.763 105 S HN 0.839 nan 8.310 nan 0.000 0.532 106 R N 0.711 120.587 120.500 -1.039 0.000 2.472 106 R HA 0.234 4.571 4.340 -0.005 0.000 0.279 106 R C -0.565 175.483 176.300 -0.419 0.000 0.953 106 R CA 0.033 55.722 56.100 -0.685 0.000 1.088 106 R CB 0.116 30.070 30.300 -0.577 0.000 1.197 106 R HN 0.337 nan 8.270 nan 0.000 0.536 107 D N 1.576 121.751 120.400 -0.376 0.000 2.336 107 D HA 0.085 4.722 4.640 -0.005 0.000 0.249 107 D C -1.740 174.446 176.300 -0.191 0.000 1.213 107 D CA -2.454 51.479 54.000 -0.111 0.000 0.870 107 D CB 1.647 42.458 40.800 0.019 0.000 1.076 107 D HN -0.158 nan 8.370 nan 0.000 0.483 108 P HA -0.135 nan 4.420 nan 0.000 0.217 108 P C 1.170 178.249 177.300 -0.368 0.000 1.148 108 P CA 1.134 64.086 63.100 -0.247 0.000 0.828 108 P CB 0.242 31.858 31.700 -0.140 0.000 0.783 109 R N -1.040 119.158 120.500 -0.503 0.000 2.073 109 R HA -0.045 4.292 4.340 -0.005 0.000 0.229 109 R C 1.970 178.259 176.300 -0.017 0.000 1.120 109 R CA 1.099 56.912 56.100 -0.479 0.000 0.967 109 R CB -0.791 29.136 30.300 -0.621 0.000 0.862 109 R HN 0.233 nan 8.270 nan 0.000 0.436 110 N N 1.151 119.865 118.700 0.023 0.000 2.104 110 N HA -0.153 4.585 4.740 -0.005 0.000 0.190 110 N C 1.865 177.287 175.510 -0.145 0.000 1.024 110 N CA 1.269 54.303 53.050 -0.027 0.000 0.853 110 N CB -0.216 38.202 38.487 -0.115 0.000 1.008 110 N HN 0.223 nan 8.380 nan 0.000 0.424 111 I N 0.991 121.414 120.570 -0.245 0.000 2.226 111 I HA -0.227 3.941 4.170 -0.005 0.000 0.245 111 I C 2.288 178.238 176.117 -0.279 0.000 1.100 111 I CA 1.003 62.075 61.300 -0.381 0.000 1.374 111 I CB -0.249 37.372 38.000 -0.631 0.000 1.057 111 I HN 0.065 nan 8.210 nan 0.000 0.413 112 A N 0.624 123.352 122.820 -0.153 0.000 1.898 112 A HA -0.232 4.085 4.320 -0.005 0.000 0.216 112 A C 2.431 180.006 177.584 -0.015 0.000 1.181 112 A CA 1.691 53.705 52.037 -0.039 0.000 0.620 112 A CB -0.597 18.469 19.000 0.110 0.000 0.819 112 A HN 0.341 nan 8.150 nan 0.000 0.442 113 R N -0.083 120.416 120.500 -0.002 0.000 2.073 113 R HA -0.119 4.218 4.340 -0.005 0.000 0.234 113 R C 2.100 178.369 176.300 -0.052 0.000 1.134 113 R CA 1.794 57.880 56.100 -0.023 0.000 0.952 113 R CB -0.246 30.012 30.300 -0.071 0.000 0.850 113 R HN 0.479 nan 8.270 nan 0.000 0.433 114 K N -0.209 120.139 120.400 -0.086 0.000 2.103 114 K HA -0.130 4.187 4.320 -0.005 0.000 0.207 114 K C 2.025 178.620 176.600 -0.007 0.000 1.048 114 K CA 1.331 57.576 56.287 -0.070 0.000 0.930 114 K CB -0.110 32.312 32.500 -0.130 0.000 0.716 114 K HN 0.255 nan 8.250 nan 0.000 0.444 115 A N 1.563 124.369 122.820 -0.023 0.000 1.898 115 A HA -0.195 4.122 4.320 -0.005 0.000 0.216 115 A C 1.901 179.561 177.584 0.126 0.000 1.181 115 A CA 1.397 53.471 52.037 0.062 0.000 0.620 115 A CB -0.311 18.709 19.000 0.033 0.000 0.819 115 A HN 0.283 nan 8.150 nan 0.000 0.442 116 E N -0.093 120.147 120.200 0.067 0.000 2.077 116 E HA -0.178 4.170 4.350 -0.005 0.000 0.193 116 E C 1.774 178.404 176.600 0.051 0.000 0.989 116 E CA 1.160 57.594 56.400 0.057 0.000 0.800 116 E CB -0.205 29.504 29.700 0.014 0.000 0.746 116 E HN 0.540 nan 8.360 nan 0.000 0.452 117 N N 0.397 119.123 118.700 0.043 0.000 2.120 117 N HA -0.184 4.553 4.740 -0.005 0.000 0.188 117 N C 1.647 177.201 175.510 0.074 0.000 1.024 117 N CA 0.928 54.001 53.050 0.038 0.000 0.852 117 N CB -0.544 37.954 38.487 0.018 0.000 1.003 117 N HN 0.246 nan 8.380 nan 0.000 0.424 118 Y N 1.635 121.931 120.300 -0.006 0.000 2.128 118 Y HA -0.173 4.374 4.550 -0.005 0.000 0.284 118 Y C 2.296 178.210 175.900 0.024 0.000 1.154 118 Y CA 1.076 59.180 58.100 0.007 0.000 1.149 118 Y CB -0.671 37.794 38.460 0.008 0.000 0.976 118 Y HN 0.002 nan 8.280 nan 0.000 0.505 119 L N 0.596 121.810 121.223 -0.014 0.000 1.997 119 L HA -0.288 4.049 4.340 -0.005 0.000 0.216 119 L C 2.307 179.102 176.870 -0.125 0.000 1.074 119 L CA 2.249 57.039 54.840 -0.082 0.000 0.763 119 L CB -1.011 41.081 42.059 0.054 0.000 0.890 119 L HN 0.401 nan 8.230 nan 0.000 0.434 120 I N -0.493 120.040 120.570 -0.061 0.000 2.151 120 I HA -0.369 3.798 4.170 -0.005 0.000 0.243 120 I C 2.616 178.683 176.117 -0.083 0.000 1.080 120 I CA 1.790 63.061 61.300 -0.048 0.000 1.339 120 I CB -0.580 37.410 38.000 -0.018 0.000 1.039 120 I HN 0.570 nan 8.210 nan 0.000 0.409 121 S N -0.288 115.344 115.700 -0.114 0.000 2.447 121 S HA -0.164 4.304 4.470 -0.005 0.000 0.233 121 S C 1.942 176.441 174.600 -0.167 0.000 1.006 121 S CA 1.387 59.521 58.200 -0.110 0.000 0.957 121 S CB -0.970 62.191 63.200 -0.066 0.000 0.773 121 S HN 0.620 nan 8.310 nan 0.000 0.507 122 T N -2.920 111.466 114.554 -0.279 0.000 3.088 122 T HA 0.393 4.740 4.350 -0.005 0.000 0.259 122 T C 1.809 176.436 174.700 -0.122 0.000 1.122 122 T CA 0.905 62.857 62.100 -0.246 0.000 1.095 122 T CB -0.724 67.935 68.868 -0.348 0.000 0.930 122 T HN 1.189 nan 8.240 nan 0.000 0.508 123 G N 1.358 110.102 108.800 -0.093 0.000 2.189 123 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.267 123 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.267 123 G C 0.829 175.711 174.900 -0.030 0.000 0.975 123 G CA 0.531 45.603 45.100 -0.047 0.000 0.644 123 G HN 0.596 nan 8.290 nan 0.000 0.537 124 I N 0.588 121.135 120.570 -0.038 0.000 2.226 124 I HA 0.260 4.427 4.170 -0.005 0.000 0.245 124 I C 1.622 177.749 176.117 0.017 0.000 1.100 124 I CA 1.677 62.975 61.300 -0.004 0.000 1.374 124 I CB -0.220 37.785 38.000 0.008 0.000 1.057 124 I HN 0.672 nan 8.210 nan 0.000 0.413 125 A N 0.169 122.999 122.820 0.018 0.000 2.564 125 A HA 0.412 4.729 4.320 -0.005 0.000 0.291 125 A C -0.859 176.747 177.584 0.036 0.000 1.102 125 A CA -0.192 51.871 52.037 0.044 0.000 0.660 125 A CB 0.629 19.674 19.000 0.075 0.000 1.283 125 A HN 0.189 nan 8.150 nan 0.000 0.430 126 D N -1.242 119.192 120.400 0.057 0.000 2.449 126 D HA 0.282 4.919 4.640 -0.005 0.000 0.210 126 D C 0.161 176.470 176.300 0.015 0.000 1.094 126 D CA 0.785 54.807 54.000 0.037 0.000 0.846 126 D CB 0.630 41.456 40.800 0.044 0.000 1.003 126 D HN 0.360 nan 8.370 nan 0.000 0.504 127 T N 0.112 114.673 114.554 0.010 0.000 2.971 127 T HA 0.727 5.074 4.350 -0.005 0.000 0.304 127 T C -1.152 173.449 174.700 -0.165 0.000 1.038 127 T CA -0.804 61.209 62.100 -0.145 0.000 1.007 127 T CB 1.931 70.615 68.868 -0.307 0.000 1.055 127 T HN 0.192 nan 8.240 nan 0.000 0.451 128 A N 2.769 125.487 122.820 -0.171 0.000 2.273 128 A HA 0.742 5.060 4.320 -0.005 0.000 0.315 128 A C -1.331 176.180 177.584 -0.123 0.000 1.256 128 A CA -0.618 51.393 52.037 -0.044 0.000 0.851 128 A CB 0.281 19.422 19.000 0.235 0.000 1.172 128 A HN 0.767 nan 8.150 nan 0.000 0.508 129 Y N 1.080 121.376 120.300 -0.006 0.000 2.320 129 Y HA 0.573 5.120 4.550 -0.005 0.000 0.334 129 Y C -0.434 175.346 175.900 -0.201 0.000 1.055 129 Y CA -0.297 57.783 58.100 -0.034 0.000 1.143 129 Y CB 1.206 39.507 38.460 -0.267 0.000 1.193 129 Y HN 0.575 nan 8.280 nan 0.000 0.477 130 F N 1.141 121.144 119.950 0.088 0.000 2.507 130 F HA 0.675 5.199 4.527 -0.005 0.000 0.325 130 F C 0.452 176.255 175.800 0.004 0.000 1.116 130 F CA -0.940 56.986 58.000 -0.122 0.000 0.930 130 F CB 2.200 40.870 39.000 -0.550 0.000 1.146 130 F HN 0.566 nan 8.300 nan 0.000 0.447 131 G N 1.619 110.498 108.800 0.132 0.000 2.530 131 G HA2 0.713 4.670 3.960 -0.005 0.000 0.316 131 G HA3 0.713 4.670 3.960 -0.005 0.000 0.316 131 G C -1.743 173.252 174.900 0.157 0.000 1.298 131 G CA -0.800 44.400 45.100 0.167 0.000 0.948 131 G HN 0.846 nan 8.290 nan 0.000 0.486 132 A N 2.353 125.210 122.820 0.062 0.000 2.371 132 A HA 0.809 5.126 4.320 -0.005 0.000 0.311 132 A C -0.429 177.105 177.584 -0.084 0.000 1.068 132 A CA -0.743 51.355 52.037 0.102 0.000 0.744 132 A CB 1.412 20.564 19.000 0.252 0.000 1.239 132 A HN 0.605 nan 8.150 nan 0.000 0.435 133 E N 1.404 121.628 120.200 0.041 0.000 2.149 133 E HA 0.509 4.857 4.350 -0.005 0.000 0.255 133 E C -0.596 176.016 176.600 0.021 0.000 0.888 133 E CA -0.467 55.917 56.400 -0.025 0.000 0.742 133 E CB 1.809 31.549 29.700 0.066 0.000 1.164 133 E HN 0.711 nan 8.360 nan 0.000 0.422 134 A N 3.885 126.755 122.820 0.082 0.000 2.271 134 A HA 0.346 4.663 4.320 -0.005 0.000 0.317 134 A C -0.143 177.707 177.584 0.443 0.000 1.245 134 A CA -0.659 51.563 52.037 0.309 0.000 0.857 134 A CB 0.619 19.917 19.000 0.496 0.000 1.175 134 A HN 0.559 nan 8.150 nan 0.000 0.512 135 E N 0.741 121.082 120.200 0.236 0.000 2.349 135 E HA 0.622 4.969 4.350 -0.005 0.000 0.262 135 E C -0.761 175.857 176.600 0.031 0.000 1.088 135 E CA -0.037 56.378 56.400 0.026 0.000 0.899 135 E CB 1.107 30.731 29.700 -0.127 0.000 1.044 135 E HN 0.646 nan 8.360 nan 0.000 0.420 136 F N -1.482 118.243 119.950 -0.375 0.000 2.711 136 F HA 0.531 5.055 4.527 -0.005 0.000 0.313 136 F C -1.600 173.878 175.800 -0.536 0.000 1.141 136 F CA -1.264 56.357 58.000 -0.631 0.000 0.941 136 F CB 0.860 39.086 39.000 -1.291 0.000 1.349 136 F HN 0.265 nan 8.300 nan 0.000 0.464 137 Y N 1.477 121.650 120.300 -0.213 0.000 2.409 137 Y HA 0.705 5.252 4.550 -0.005 0.000 0.339 137 Y C -0.302 175.374 175.900 -0.374 0.000 1.033 137 Y CA -0.905 56.956 58.100 -0.399 0.000 1.094 137 Y CB 2.014 40.192 38.460 -0.470 0.000 1.210 137 Y HN 0.469 nan 8.280 nan 0.000 0.456 138 I N 4.273 124.600 120.570 -0.405 0.000 2.339 138 I HA 0.310 4.477 4.170 -0.005 0.000 0.290 138 I C -1.051 174.824 176.117 -0.402 0.000 0.994 138 I CA -0.285 60.828 61.300 -0.312 0.000 1.191 138 I CB 0.562 38.315 38.000 -0.411 0.000 1.343 138 I HN 0.361 nan 8.210 nan 0.000 0.458 139 F N 3.298 123.334 119.950 0.144 0.000 2.594 139 F HA 0.373 4.898 4.527 -0.005 0.000 0.335 139 F C 1.124 177.018 175.800 0.156 0.000 1.058 139 F CA -0.673 57.434 58.000 0.180 0.000 0.981 139 F CB 1.048 40.150 39.000 0.170 0.000 1.289 139 F HN 0.368 nan 8.300 nan 0.000 0.490 140 D N -0.489 120.143 120.400 0.387 0.000 2.301 140 D HA 0.075 4.713 4.640 -0.005 0.000 0.206 140 D C 0.071 176.465 176.300 0.158 0.000 0.979 140 D CA 0.893 55.021 54.000 0.214 0.000 0.874 140 D CB 0.362 41.263 40.800 0.168 0.000 0.968 140 D HN 0.371 nan 8.370 nan 0.000 0.510 141 S N -0.892 114.923 115.700 0.191 0.000 2.565 141 S HA 0.582 5.049 4.470 -0.005 0.000 0.269 141 S C -1.234 173.413 174.600 0.079 0.000 1.153 141 S CA -0.893 57.374 58.200 0.112 0.000 0.835 141 S CB 2.575 65.819 63.200 0.074 0.000 1.122 141 S HN -0.087 nan 8.310 nan 0.000 0.462 142 V N 1.434 121.395 119.914 0.078 0.000 2.851 142 V HA 0.917 5.034 4.120 -0.005 0.000 0.307 142 V C -1.198 174.940 176.094 0.074 0.000 1.129 142 V CA 0.417 62.765 62.300 0.081 0.000 0.932 142 V CB 1.814 33.724 31.823 0.146 0.000 1.024 142 V HN 1.800 nan 8.190 nan 0.000 0.426 143 S N 5.562 121.312 115.700 0.083 0.000 2.570 143 S HA 0.989 5.456 4.470 -0.005 0.000 0.270 143 S C -1.084 173.382 174.600 -0.223 0.000 1.149 143 S CA -0.621 57.515 58.200 -0.107 0.000 0.837 143 S CB 1.976 65.213 63.200 0.062 0.000 1.124 143 S HN 1.971 nan 8.310 nan 0.000 0.465 144 F N -1.291 118.351 119.950 -0.515 0.000 2.769 144 F HA 0.824 5.348 4.527 -0.004 0.000 0.313 144 F C -1.814 173.598 175.800 -0.647 0.000 1.146 144 F CA -0.859 56.566 58.000 -0.957 0.000 0.934 144 F CB 0.587 39.322 39.000 -0.442 0.000 1.283 144 F HN 0.833 nan 8.300 nan 0.000 0.443 145 D N -0.230 119.923 120.400 -0.412 0.000 2.665 145 D HA 0.602 5.239 4.640 -0.005 0.000 0.287 145 D C -1.737 174.573 176.300 0.018 0.000 1.266 145 D CA -0.694 53.279 54.000 -0.045 0.000 0.830 145 D CB 1.625 42.442 40.800 0.028 0.000 1.356 145 D HN 0.731 nan 8.370 nan 0.000 0.437 146 S N -0.373 115.356 115.700 0.050 0.000 2.779 146 S HA 0.657 5.124 4.470 -0.005 0.000 0.293 146 S C -1.062 173.564 174.600 0.043 0.000 1.150 146 S CA -0.673 57.551 58.200 0.041 0.000 1.057 146 S CB 0.330 63.545 63.200 0.025 0.000 1.021 146 S HN 0.498 nan 8.310 nan 0.000 0.485 147 R N 1.816 122.344 120.500 0.047 0.000 2.930 147 R HA 0.732 5.069 4.340 -0.005 0.000 0.257 147 R C 1.252 177.575 176.300 0.038 0.000 1.107 147 R CA -0.398 55.727 56.100 0.040 0.000 0.999 147 R CB 0.793 31.118 30.300 0.043 0.000 1.209 147 R HN 0.590 nan 8.270 nan 0.000 0.486 148 A N 0.954 123.794 122.820 0.035 0.000 1.933 148 A HA -0.172 4.146 4.320 -0.005 0.000 0.218 148 A C 1.171 178.785 177.584 0.049 0.000 1.175 148 A CA 1.846 53.908 52.037 0.041 0.000 0.628 148 A CB -0.447 18.574 19.000 0.035 0.000 0.814 148 A HN 0.785 nan 8.150 nan 0.000 0.444 149 N N -1.123 117.596 118.700 0.032 0.000 2.187 149 N HA 0.325 5.063 4.740 -0.005 0.000 0.212 149 N C 0.394 175.884 175.510 -0.033 0.000 1.152 149 N CA 0.930 53.993 53.050 0.021 0.000 0.872 149 N CB 0.598 39.094 38.487 0.015 0.000 1.025 149 N HN 0.455 nan 8.380 nan 0.000 0.514 150 G N -1.164 107.620 108.800 -0.026 0.000 2.451 150 G HA2 0.460 4.418 3.960 -0.005 0.000 0.292 150 G HA3 0.460 4.418 3.960 -0.005 0.000 0.292 150 G C -2.083 172.822 174.900 0.009 0.000 1.427 150 G CA -0.437 44.625 45.100 -0.063 0.000 0.792 150 G HN 0.155 nan 8.290 nan 0.000 0.498 151 S N -1.195 114.522 115.700 0.030 0.000 2.556 151 S HA 0.774 5.242 4.470 -0.005 0.000 0.280 151 S C -1.526 173.178 174.600 0.174 0.000 1.141 151 S CA -0.465 57.786 58.200 0.086 0.000 0.883 151 S CB 0.797 64.015 63.200 0.029 0.000 1.103 151 S HN 1.888 nan 8.310 nan 0.000 0.453 152 F N 2.787 122.741 119.950 0.008 0.000 2.686 152 F HA 0.885 5.410 4.527 -0.003 0.000 0.311 152 F C -1.694 174.186 175.800 0.134 0.000 1.128 152 F CA -1.128 56.871 58.000 -0.002 0.000 0.946 152 F CB 0.874 39.833 39.000 -0.068 0.000 1.336 152 F HN 0.673 nan 8.300 nan 0.000 0.457 153 Y N 0.290 120.500 120.300 -0.151 0.000 2.588 153 Y HA 0.818 5.366 4.550 -0.003 0.000 0.343 153 Y C -1.721 174.200 175.900 0.035 0.000 1.065 153 Y CA -1.173 56.791 58.100 -0.226 0.000 1.038 153 Y CB 2.067 40.411 38.460 -0.194 0.000 1.297 153 Y HN 0.932 nan 8.280 nan 0.000 0.467 154 E N 2.275 122.487 120.200 0.019 0.000 2.307 154 E HA 0.552 4.899 4.350 -0.005 0.000 0.280 154 E C -2.051 174.515 176.600 -0.056 0.000 0.900 154 E CA -0.864 55.469 56.400 -0.110 0.000 0.790 154 E CB 2.036 31.755 29.700 0.033 0.000 1.261 154 E HN 0.997 nan 8.360 nan 0.000 0.405 155 V N 0.963 120.744 119.914 -0.221 0.000 2.630 155 V HA 0.859 4.976 4.120 -0.005 0.000 0.305 155 V C -0.550 175.378 176.094 -0.278 0.000 1.046 155 V CA -0.556 61.492 62.300 -0.420 0.000 0.934 155 V CB 1.852 33.041 31.823 -1.056 0.000 1.003 155 V HN 0.735 nan 8.190 nan 0.000 0.451 156 D N 1.214 121.590 120.400 -0.039 0.000 2.602 156 D HA 0.844 5.482 4.640 -0.005 0.000 0.236 156 D C -1.053 175.544 176.300 0.496 0.000 1.209 156 D CA 0.172 54.364 54.000 0.320 0.000 0.831 156 D CB 2.422 43.355 40.800 0.221 0.000 1.478 156 D HN 1.231 nan 8.370 nan 0.000 0.438 157 A N 2.135 125.259 122.820 0.507 0.000 2.517 157 A HA 0.437 4.754 4.320 -0.005 0.000 0.297 157 A C 0.878 178.522 177.584 0.099 0.000 1.050 157 A CA -0.562 51.677 52.037 0.337 0.000 0.694 157 A CB 0.644 19.900 19.000 0.426 0.000 1.277 157 A HN 0.553 nan 8.150 nan 0.000 0.400 158 I N 1.434 122.042 120.570 0.063 0.000 2.185 158 I HA -0.308 3.859 4.170 -0.005 0.000 0.246 158 I C 2.427 178.484 176.117 -0.099 0.000 1.088 158 I CA 2.421 63.707 61.300 -0.022 0.000 1.347 158 I CB 0.085 38.070 38.000 -0.026 0.000 1.041 158 I HN 0.768 nan 8.210 nan 0.000 0.415 159 S N 0.194 115.837 115.700 -0.095 0.000 2.605 159 S HA 0.184 4.651 4.470 -0.005 0.000 0.217 159 S C 1.120 175.583 174.600 -0.228 0.000 0.958 159 S CA -0.126 58.000 58.200 -0.123 0.000 0.919 159 S CB -0.730 62.409 63.200 -0.101 0.000 0.780 159 S HN 0.330 nan 8.310 nan 0.000 0.507 160 G N 1.899 110.395 108.800 -0.507 0.000 2.353 160 G HA2 0.131 4.088 3.960 -0.005 0.000 0.239 160 G HA3 0.131 4.088 3.960 -0.005 0.000 0.239 160 G C 0.866 175.070 174.900 -1.161 0.000 1.295 160 G CA -0.222 44.077 45.100 -1.335 0.000 0.884 160 G HN 0.684 nan 8.290 nan 0.000 0.537 161 W N 1.443 122.296 121.300 -0.745 0.000 2.525 161 W HA -0.033 4.625 4.660 -0.004 0.000 0.259 161 W C 1.159 177.574 176.519 -0.173 0.000 1.253 161 W CA 0.422 57.587 57.345 -0.300 0.000 1.262 161 W CB -0.700 28.713 29.460 -0.078 0.000 1.122 161 W HN 0.814 nan 8.180 nan 0.000 0.607 162 W N 1.538 122.595 121.300 -0.405 0.000 3.180 162 W HA 0.252 4.908 4.660 -0.006 0.000 0.254 162 W C 0.763 177.211 176.519 -0.118 0.000 1.318 162 W CA 0.115 57.266 57.345 -0.323 0.000 1.608 162 W CB -1.409 27.689 29.460 -0.603 0.000 1.124 162 W HN -0.295 nan 8.180 nan 0.000 0.694 163 N N 0.758 119.244 118.700 -0.356 0.000 2.214 163 N HA -0.037 4.701 4.740 -0.005 0.000 0.214 163 N C 1.592 177.051 175.510 -0.085 0.000 1.132 163 N CA 1.191 54.134 53.050 -0.180 0.000 0.856 163 N CB -0.075 38.250 38.487 -0.270 0.000 1.020 163 N HN 0.346 nan 8.380 nan 0.000 0.509 164 T N -3.171 111.358 114.554 -0.042 0.000 2.881 164 T HA -0.079 4.268 4.350 -0.005 0.000 0.270 164 T C 1.836 176.535 174.700 -0.002 0.000 1.068 164 T CA 1.339 63.430 62.100 -0.015 0.000 1.131 164 T CB -0.296 68.578 68.868 0.011 0.000 0.871 164 T HN 0.147 nan 8.240 nan 0.000 0.479 165 G N 0.856 109.664 108.800 0.012 0.000 2.880 165 G HA2 0.465 4.422 3.960 -0.005 0.000 0.209 165 G HA3 0.465 4.422 3.960 -0.005 0.000 0.209 165 G C 0.630 175.535 174.900 0.009 0.000 1.157 165 G CA 0.003 45.112 45.100 0.015 0.000 0.779 165 G HN 0.850 nan 8.290 nan 0.000 0.539 166 A N 0.579 123.400 122.820 0.003 0.000 2.548 166 A HA 0.537 4.854 4.320 -0.005 0.000 0.247 166 A C 1.813 179.396 177.584 -0.000 0.000 1.067 166 A CA 0.623 52.661 52.037 0.002 0.000 0.757 166 A CB 0.396 19.394 19.000 -0.004 0.000 0.996 166 A HN 0.719 nan 8.150 nan 0.000 0.504 167 A N 2.905 125.725 122.820 0.001 0.000 1.902 167 A HA 0.218 4.535 4.320 -0.005 0.000 0.217 167 A C 1.420 179.003 177.584 -0.002 0.000 1.181 167 A CA 2.068 54.104 52.037 -0.000 0.000 0.623 167 A CB -0.597 18.402 19.000 -0.001 0.000 0.818 167 A HN 1.641 nan 8.150 nan 0.000 0.443 168 T N -3.601 110.951 114.554 -0.003 0.000 2.864 168 T HA 0.553 4.900 4.350 -0.005 0.000 0.299 168 T C -0.759 173.938 174.700 -0.005 0.000 1.166 168 T CA -1.005 61.093 62.100 -0.004 0.000 1.007 168 T CB 1.650 70.516 68.868 -0.004 0.000 1.219 168 T HN 0.131 nan 8.240 nan 0.000 0.506 169 E N 0.300 120.496 120.200 -0.007 0.000 2.397 169 E HA 0.413 4.760 4.350 -0.005 0.000 0.254 169 E C 1.673 178.271 176.600 -0.003 0.000 1.231 169 E CA 0.105 56.501 56.400 -0.007 0.000 0.954 169 E CB 0.369 30.062 29.700 -0.011 0.000 1.024 169 E HN 0.859 nan 8.360 nan 0.000 0.481 170 A N 1.501 124.322 122.820 0.002 0.000 1.948 170 A HA -0.216 4.102 4.320 -0.005 0.000 0.220 170 A C 1.343 178.925 177.584 -0.003 0.000 1.177 170 A CA 2.180 54.219 52.037 0.004 0.000 0.636 170 A CB -0.524 18.483 19.000 0.012 0.000 0.815 170 A HN 0.660 nan 8.150 nan 0.000 0.449 171 D N -2.268 118.129 120.400 -0.006 0.000 2.340 171 D HA 0.226 4.863 4.640 -0.005 0.000 0.220 171 D C 1.186 177.481 176.300 -0.009 0.000 1.039 171 D CA 0.961 54.955 54.000 -0.009 0.000 0.866 171 D CB -0.298 40.495 40.800 -0.012 0.000 0.913 171 D HN 0.766 nan 8.370 nan 0.000 0.523 172 G N 1.193 109.988 108.800 -0.008 0.000 2.199 172 G HA2 -0.333 3.624 3.960 -0.005 0.000 0.254 172 G HA3 -0.333 3.624 3.960 -0.005 0.000 0.254 172 G C 0.479 175.375 174.900 -0.007 0.000 0.982 172 G CA 0.491 45.587 45.100 -0.007 0.000 0.632 172 G HN 0.739 nan 8.290 nan 0.000 0.529 173 S N 0.702 116.397 115.700 -0.009 0.000 2.600 173 S HA 0.645 5.113 4.470 -0.005 0.000 0.265 173 S C -1.987 172.609 174.600 -0.007 0.000 1.325 173 S CA -0.721 57.473 58.200 -0.009 0.000 1.002 173 S CB 1.739 64.931 63.200 -0.012 0.000 0.921 173 S HN 0.215 nan 8.310 nan 0.000 0.554 174 P HA 0.263 nan 4.420 nan 0.000 0.274 174 P C -0.661 176.639 177.300 -0.001 0.000 1.231 174 P CA -0.636 62.463 63.100 -0.002 0.000 0.790 174 P CB 0.313 32.013 31.700 0.001 0.000 0.951 175 N N 2.073 120.773 118.700 0.001 0.000 2.452 175 N HA 0.023 4.760 4.740 -0.005 0.000 0.266 175 N C 0.412 175.932 175.510 0.017 0.000 1.175 175 N CA 0.299 53.351 53.050 0.002 0.000 0.945 175 N CB 0.067 38.553 38.487 -0.001 0.000 1.063 175 N HN 0.251 nan 8.380 nan 0.000 0.472 176 R N 2.457 122.975 120.500 0.029 0.000 2.432 176 R HA 0.212 4.550 4.340 -0.005 0.000 0.260 176 R C 1.053 177.435 176.300 0.137 0.000 0.935 176 R CA 0.134 56.274 56.100 0.067 0.000 1.080 176 R CB 0.040 30.370 30.300 0.050 0.000 1.155 176 R HN 0.836 nan 8.270 nan 0.000 0.531 177 G N 0.981 109.833 108.800 0.086 0.000 2.562 177 G HA2 -0.384 3.573 3.960 -0.005 0.000 0.250 177 G HA3 -0.384 3.573 3.960 -0.005 0.000 0.250 177 G C -0.209 174.797 174.900 0.176 0.000 1.269 177 G CA 0.067 45.208 45.100 0.069 0.000 0.919 177 G HN 0.413 nan 8.290 nan 0.000 0.574 178 Y N -0.588 119.714 120.300 0.002 0.000 3.929 178 Y HA -0.227 4.320 4.550 -0.005 0.000 0.225 178 Y C 1.939 177.839 175.900 0.000 0.000 1.200 178 Y CA 1.671 59.778 58.100 0.012 0.000 1.791 178 Y CB -1.501 36.959 38.460 0.001 0.000 1.561 178 Y HN 0.589 nan 8.280 nan 0.000 0.657 179 K N -0.334 120.100 120.400 0.058 0.000 2.287 179 K HA 0.227 4.544 4.320 -0.005 0.000 0.199 179 K C 0.930 177.550 176.600 0.033 0.000 1.061 179 K CA 0.667 56.968 56.287 0.023 0.000 0.976 179 K CB 0.518 32.994 32.500 -0.040 0.000 0.898 179 K HN 0.141 nan 8.250 nan 0.000 0.492 180 V N 2.873 122.771 119.914 -0.027 0.000 2.599 180 V HA 0.053 4.171 4.120 -0.005 0.000 0.300 180 V C -0.319 175.641 176.094 -0.223 0.000 1.034 180 V CA -0.327 61.900 62.300 -0.122 0.000 1.115 180 V CB 0.225 31.901 31.823 -0.245 0.000 0.934 180 V HN 0.160 nan 8.190 nan 0.000 0.485 181 R N 5.777 126.152 120.500 -0.209 0.000 2.347 181 R HA 0.351 4.688 4.340 -0.005 0.000 0.304 181 R C -0.204 175.880 176.300 -0.360 0.000 1.072 181 R CA -0.330 55.636 56.100 -0.224 0.000 0.980 181 R CB 0.277 30.426 30.300 -0.251 0.000 0.986 181 R HN 0.826 nan 8.270 nan 0.000 0.448 182 H N 2.190 121.195 119.070 -0.107 0.000 2.483 182 H HA 0.203 4.756 4.556 -0.005 0.000 0.338 182 H C 0.138 175.366 175.328 -0.166 0.000 1.152 182 H CA -0.464 55.510 56.048 -0.122 0.000 1.264 182 H CB 1.202 30.903 29.762 -0.102 0.000 1.510 182 H HN 0.168 nan 8.280 nan 0.000 0.530 183 K N 0.544 120.930 120.400 -0.023 0.000 2.382 183 K HA 0.119 4.436 4.320 -0.005 0.000 0.275 183 K C 1.045 177.559 176.600 -0.143 0.000 1.009 183 K CA 0.689 56.915 56.287 -0.102 0.000 0.970 183 K CB 0.891 33.350 32.500 -0.068 0.000 0.934 183 K HN 1.028 nan 8.250 nan 0.000 0.479 184 G N 0.772 109.418 108.800 -0.256 0.000 2.213 184 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.226 184 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.226 184 G C 0.326 175.017 174.900 -0.348 0.000 0.992 184 G CA -0.184 44.763 45.100 -0.255 0.000 0.632 184 G HN 0.936 nan 8.290 nan 0.000 0.511 185 G N -1.251 107.269 108.800 -0.466 0.000 2.659 185 G HA2 0.578 4.535 3.960 -0.005 0.000 0.291 185 G HA3 0.578 4.535 3.960 -0.005 0.000 0.291 185 G C -0.190 174.402 174.900 -0.513 0.000 1.379 185 G CA -0.130 44.706 45.100 -0.439 0.000 1.254 185 G HN 0.290 nan 8.290 nan 0.000 0.590 186 Y N 1.071 121.081 120.300 -0.484 0.000 2.500 186 Y HA 0.264 4.811 4.550 -0.005 0.000 0.270 186 Y C 0.715 176.137 175.900 -0.797 0.000 1.134 186 Y CA -0.032 57.606 58.100 -0.770 0.000 1.293 186 Y CB 0.463 38.195 38.460 -1.214 0.000 1.063 186 Y HN 0.454 nan 8.280 nan 0.000 0.534 187 F N 1.184 121.204 119.950 0.116 0.000 2.597 187 F HA 0.396 4.920 4.527 -0.005 0.000 0.336 187 F C -2.344 173.484 175.800 0.046 0.000 1.432 187 F CA -3.078 54.965 58.000 0.071 0.000 1.120 187 F CB -0.651 38.377 39.000 0.047 0.000 1.253 187 F HN -0.159 nan 8.300 nan 0.000 0.546 188 P HA 0.207 nan 4.420 nan 0.000 0.272 188 P C 0.182 177.548 177.300 0.110 0.000 1.230 188 P CA -0.153 63.011 63.100 0.108 0.000 0.788 188 P CB 1.477 33.234 31.700 0.095 0.000 0.949 189 V N -1.229 118.733 119.914 0.080 0.000 3.319 189 V HA 0.537 4.654 4.120 -0.005 0.000 0.303 189 V C 0.540 176.658 176.094 0.040 0.000 1.094 189 V CA -0.861 61.473 62.300 0.057 0.000 1.106 189 V CB -0.627 31.217 31.823 0.036 0.000 1.099 189 V HN 0.775 nan 8.190 nan 0.000 0.476 190 A N 2.276 125.101 122.820 0.008 0.000 2.520 190 A HA 0.467 4.785 4.320 -0.005 0.000 0.235 190 A C -0.958 176.571 177.584 -0.091 0.000 1.065 190 A CA -0.335 51.676 52.037 -0.042 0.000 0.764 190 A CB -0.671 18.297 19.000 -0.054 0.000 1.002 190 A HN 0.935 nan 8.150 nan 0.000 0.502 191 P HA 0.047 nan 4.420 nan 0.000 0.249 191 P C 0.577 177.811 177.300 -0.110 0.000 1.229 191 P CA 0.471 63.399 63.100 -0.286 0.000 0.788 191 P CB 0.023 31.325 31.700 -0.664 0.000 1.072 192 N N 0.007 118.746 118.700 0.066 0.000 2.149 192 N HA -0.131 4.606 4.740 -0.005 0.000 0.188 192 N C 0.694 176.266 175.510 0.104 0.000 1.019 192 N CA 1.028 54.187 53.050 0.181 0.000 0.857 192 N CB -0.472 38.141 38.487 0.210 0.000 0.997 192 N HN 0.106 nan 8.380 nan 0.000 0.426 193 D N 0.555 120.998 120.400 0.072 0.000 2.336 193 D HA 0.072 4.709 4.640 -0.005 0.000 0.249 193 D C -0.148 176.155 176.300 0.005 0.000 1.213 193 D CA 0.239 54.287 54.000 0.081 0.000 0.870 193 D CB 0.645 41.499 40.800 0.090 0.000 1.076 193 D HN 0.169 nan 8.370 nan 0.000 0.483 194 Q N 2.697 122.464 119.800 -0.056 0.000 2.219 194 Q HA 0.060 4.397 4.340 -0.005 0.000 0.209 194 Q C -0.147 175.560 176.000 -0.489 0.000 0.854 194 Q CA 0.003 55.633 55.803 -0.288 0.000 0.960 194 Q CB 0.581 29.092 28.738 -0.379 0.000 1.116 194 Q HN 0.590 nan 8.270 nan 0.000 0.500 195 Y N -1.848 118.456 120.300 0.007 0.000 2.682 195 Y HA 0.108 4.655 4.550 -0.004 0.000 0.251 195 Y C 1.456 177.365 175.900 0.015 0.000 1.172 195 Y CA -0.309 57.797 58.100 0.010 0.000 1.186 195 Y CB 0.581 39.045 38.460 0.006 0.000 1.216 195 Y HN -0.110 nan 8.280 nan 0.000 0.540 196 V N 0.091 120.067 119.914 0.103 0.000 2.252 196 V HA -0.324 3.794 4.120 -0.005 0.000 0.249 196 V C 1.782 177.919 176.094 0.071 0.000 1.056 196 V CA 2.388 64.734 62.300 0.077 0.000 1.022 196 V CB -0.198 31.648 31.823 0.038 0.000 0.641 196 V HN 0.385 nan 8.190 nan 0.000 0.445 197 D N -0.364 120.067 120.400 0.051 0.000 2.144 197 D HA -0.123 4.514 4.640 -0.005 0.000 0.200 197 D C 1.967 178.308 176.300 0.069 0.000 0.978 197 D CA 1.068 55.096 54.000 0.046 0.000 0.833 197 D CB -0.263 40.552 40.800 0.025 0.000 0.961 197 D HN 0.341 nan 8.370 nan 0.000 0.470 198 L N 1.193 122.474 121.223 0.097 0.000 2.056 198 L HA -0.085 4.252 4.340 -0.005 0.000 0.207 198 L C 2.186 179.126 176.870 0.118 0.000 1.078 198 L CA 1.564 56.474 54.840 0.117 0.000 0.749 198 L CB -0.276 41.884 42.059 0.168 0.000 0.901 198 L HN -0.155 nan 8.230 nan 0.000 0.433 199 R N -0.392 120.188 120.500 0.133 0.000 2.081 199 R HA -0.162 4.175 4.340 -0.005 0.000 0.235 199 R C 1.904 178.263 176.300 0.099 0.000 1.131 199 R CA 1.593 57.768 56.100 0.125 0.000 0.960 199 R CB -0.533 29.835 30.300 0.113 0.000 0.856 199 R HN 0.441 nan 8.270 nan 0.000 0.436 200 D N 0.472 120.920 120.400 0.081 0.000 2.123 200 D HA -0.144 4.493 4.640 -0.005 0.000 0.196 200 D C 1.717 178.052 176.300 0.059 0.000 0.992 200 D CA 1.294 55.333 54.000 0.064 0.000 0.833 200 D CB -0.057 40.774 40.800 0.052 0.000 0.954 200 D HN 0.172 nan 8.370 nan 0.000 0.455 201 K N -0.214 120.224 120.400 0.062 0.000 2.057 201 K HA -0.055 4.262 4.320 -0.005 0.000 0.207 201 K C 2.251 178.887 176.600 0.060 0.000 1.049 201 K CA 0.908 57.231 56.287 0.059 0.000 0.931 201 K CB -0.077 32.464 32.500 0.068 0.000 0.714 201 K HN 0.149 nan 8.250 nan 0.000 0.440 202 M N 0.633 120.271 119.600 0.064 0.000 2.086 202 M HA -0.193 4.284 4.480 -0.005 0.000 0.261 202 M C 2.261 178.579 176.300 0.029 0.000 1.067 202 M CA 1.476 56.801 55.300 0.041 0.000 1.116 202 M CB -0.338 32.288 32.600 0.043 0.000 1.348 202 M HN 0.181 nan 8.290 nan 0.000 0.407 203 L N -0.163 121.093 121.223 0.055 0.000 2.012 203 L HA -0.247 4.090 4.340 -0.005 0.000 0.210 203 L C 2.399 179.289 176.870 0.033 0.000 1.073 203 L CA 1.705 56.577 54.840 0.052 0.000 0.748 203 L CB -0.516 41.585 42.059 0.069 0.000 0.891 203 L HN 0.360 nan 8.230 nan 0.000 0.431 204 T N -0.305 114.269 114.554 0.034 0.000 2.746 204 T HA -0.157 4.191 4.350 -0.005 0.000 0.267 204 T C 1.628 176.336 174.700 0.012 0.000 1.039 204 T CA 1.488 63.603 62.100 0.024 0.000 1.142 204 T CB -0.272 68.609 68.868 0.022 0.000 0.866 204 T HN 0.342 nan 8.240 nan 0.000 0.444 205 N N 1.143 119.846 118.700 0.005 0.000 2.188 205 N HA 0.052 4.789 4.740 -0.005 0.000 0.184 205 N C 1.868 177.379 175.510 0.002 0.000 1.018 205 N CA 0.726 53.764 53.050 -0.019 0.000 0.858 205 N CB -0.503 37.977 38.487 -0.013 0.000 0.989 205 N HN 0.353 nan 8.380 nan 0.000 0.426 206 L N 0.568 121.778 121.223 -0.022 0.000 2.017 206 L HA -0.103 4.234 4.340 -0.005 0.000 0.208 206 L C 2.152 179.111 176.870 0.147 0.000 1.073 206 L CA 0.958 55.765 54.840 -0.054 0.000 0.745 206 L CB -0.419 41.450 42.059 -0.316 0.000 0.894 206 L HN 0.085 nan 8.230 nan 0.000 0.432 207 I N 0.058 120.676 120.570 0.081 0.000 2.226 207 I HA -0.293 3.875 4.170 -0.005 0.000 0.245 207 I C 2.039 178.194 176.117 0.064 0.000 1.100 207 I CA 1.146 62.497 61.300 0.084 0.000 1.374 207 I CB -0.435 37.596 38.000 0.052 0.000 1.057 207 I HN 0.340 nan 8.210 nan 0.000 0.413 208 N N 0.078 118.801 118.700 0.039 0.000 2.453 208 N HA -0.108 4.629 4.740 -0.005 0.000 0.183 208 N C 1.544 177.063 175.510 0.014 0.000 1.041 208 N CA 0.906 53.962 53.050 0.010 0.000 0.900 208 N CB -0.141 38.335 38.487 -0.018 0.000 0.961 208 N HN 0.122 nan 8.380 nan 0.000 0.443 209 S N -1.074 114.670 115.700 0.073 0.000 2.597 209 S HA 0.320 4.787 4.470 -0.005 0.000 0.224 209 S C 1.127 175.737 174.600 0.016 0.000 0.955 209 S CA 0.303 58.551 58.200 0.080 0.000 0.933 209 S CB 0.005 63.326 63.200 0.202 0.000 0.788 209 S HN 0.551 nan 8.310 nan 0.000 0.488 210 G N 0.908 109.706 108.800 -0.003 0.000 2.157 210 G HA2 -0.245 3.713 3.960 -0.005 0.000 0.248 210 G HA3 -0.245 3.713 3.960 -0.005 0.000 0.248 210 G C 0.020 174.807 174.900 -0.188 0.000 0.979 210 G CA -0.424 44.609 45.100 -0.111 0.000 0.650 210 G HN 0.450 nan 8.290 nan 0.000 0.529 211 F N 0.358 120.230 119.950 -0.130 0.000 2.518 211 F HA 0.534 5.058 4.527 -0.004 0.000 0.359 211 F C 1.223 176.950 175.800 -0.121 0.000 1.118 211 F CA -0.051 57.844 58.000 -0.176 0.000 1.287 211 F CB 0.609 39.472 39.000 -0.228 0.000 1.132 211 F HN -0.019 nan 8.300 nan 0.000 0.587 212 I N 4.762 125.342 120.570 0.015 0.000 2.330 212 I HA 0.215 4.382 4.170 -0.005 0.000 0.289 212 I C -0.879 175.199 176.117 -0.064 0.000 1.001 212 I CA -0.245 61.036 61.300 -0.031 0.000 1.193 212 I CB 0.830 38.776 38.000 -0.089 0.000 1.345 212 I HN 0.224 nan 8.210 nan 0.000 0.461 213 L N 7.202 128.432 121.223 0.012 0.000 2.319 213 L HA 0.561 4.898 4.340 -0.005 0.000 0.281 213 L C -0.120 176.865 176.870 0.191 0.000 1.005 213 L CA -0.126 54.756 54.840 0.069 0.000 0.828 213 L CB 1.372 43.482 42.059 0.085 0.000 1.227 213 L HN 0.724 nan 8.230 nan 0.000 0.415 214 E N 1.713 122.175 120.200 0.436 0.000 2.417 214 E HA 0.328 4.675 4.350 -0.005 0.000 0.200 214 E C -0.644 175.974 176.600 0.031 0.000 0.791 214 E CA -1.017 55.490 56.400 0.178 0.000 0.911 214 E CB 1.591 31.357 29.700 0.109 0.000 1.936 214 E HN 0.269 nan 8.360 nan 0.000 0.395 215 K N 0.546 120.909 120.400 -0.062 0.000 2.504 215 K HA -0.049 4.269 4.320 -0.005 0.000 0.278 215 K C 0.416 176.820 176.600 -0.326 0.000 1.025 215 K CA 1.506 57.715 56.287 -0.130 0.000 1.093 215 K CB -0.103 32.342 32.500 -0.091 0.000 0.873 215 K HN 0.751 nan 8.250 nan 0.000 0.483 216 G N 3.197 111.848 108.800 -0.249 0.000 2.176 216 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.253 216 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.253 216 G C -0.414 174.189 174.900 -0.494 0.000 0.979 216 G CA 0.235 45.146 45.100 -0.314 0.000 0.641 216 G HN 0.826 nan 8.290 nan 0.000 0.530 217 H N 0.760 119.712 119.070 -0.196 0.000 2.457 217 H HA 0.747 5.300 4.556 -0.005 0.000 0.335 217 H C 0.528 175.726 175.328 -0.217 0.000 1.115 217 H CA -0.252 55.611 56.048 -0.308 0.000 1.219 217 H CB 1.002 30.691 29.762 -0.122 0.000 1.471 217 H HN 0.646 nan 8.280 nan 0.000 0.491 218 H N 0.445 119.591 119.070 0.127 0.000 3.017 218 H HA 0.330 4.883 4.556 -0.005 0.000 0.346 218 H C -1.200 174.156 175.328 0.047 0.000 1.286 218 H CA -1.079 55.001 56.048 0.054 0.000 1.120 218 H CB 2.073 31.829 29.762 -0.010 0.000 1.860 218 H HN 0.579 nan 8.280 nan 0.000 0.542 219 E N 1.982 122.307 120.200 0.209 0.000 2.133 219 E HA 0.457 4.804 4.350 -0.005 0.000 0.274 219 E C -1.338 175.284 176.600 0.035 0.000 0.930 219 E CA -0.771 55.707 56.400 0.131 0.000 0.770 219 E CB 1.729 31.492 29.700 0.105 0.000 1.104 219 E HN 0.424 nan 8.360 nan 0.000 0.403 220 V N 2.196 122.101 119.914 -0.014 0.000 2.823 220 V HA 0.804 4.922 4.120 -0.005 0.000 0.312 220 V C 0.242 176.279 176.094 -0.095 0.000 1.072 220 V CA -0.795 61.414 62.300 -0.152 0.000 0.937 220 V CB 1.929 33.559 31.823 -0.322 0.000 1.013 220 V HN 0.748 nan 8.190 nan 0.000 0.430 221 G N 0.571 109.362 108.800 -0.014 0.000 2.638 221 G HA2 0.615 4.572 3.960 -0.005 0.000 0.302 221 G HA3 0.615 4.572 3.960 -0.005 0.000 0.302 221 G C -1.254 173.778 174.900 0.220 0.000 1.365 221 G CA -0.576 44.544 45.100 0.033 0.000 0.987 221 G HN 0.794 nan 8.290 nan 0.000 0.495 222 S N 0.785 116.543 115.700 0.097 0.000 2.750 222 S HA 0.615 5.082 4.470 -0.005 0.000 0.276 222 S C 0.885 175.514 174.600 0.048 0.000 1.165 222 S CA 0.911 59.176 58.200 0.109 0.000 1.047 222 S CB 0.251 63.489 63.200 0.063 0.000 1.056 222 S HN 2.472 nan 8.310 nan 0.000 0.481 223 G N 4.398 113.272 108.800 0.124 0.000 2.634 223 G HA2 -0.298 3.660 3.960 -0.005 0.000 0.309 223 G HA3 -0.298 3.660 3.960 -0.005 0.000 0.309 223 G C 0.996 175.985 174.900 0.148 0.000 1.265 223 G CA 0.437 45.651 45.100 0.191 0.000 0.998 223 G HN 1.662 nan 8.290 nan 0.000 0.551 224 G N 0.239 109.095 108.800 0.093 0.000 2.920 224 G HA2 0.344 4.301 3.960 -0.005 0.000 0.208 224 G HA3 0.344 4.301 3.960 -0.005 0.000 0.208 224 G C 0.771 175.350 174.900 -0.534 0.000 1.159 224 G CA 1.283 46.212 45.100 -0.285 0.000 0.784 224 G HN 0.792 nan 8.290 nan 0.000 0.535 225 Q N 0.072 119.535 119.800 -0.561 0.000 2.230 225 Q HA 0.641 4.978 4.340 -0.005 0.000 0.248 225 Q C -0.609 174.970 176.000 -0.701 0.000 0.915 225 Q CA -0.436 54.793 55.803 -0.956 0.000 0.900 225 Q CB 1.436 29.538 28.738 -1.060 0.000 1.229 225 Q HN 0.181 nan 8.270 nan 0.000 0.439 226 A N 3.019 125.251 122.820 -0.980 0.000 2.609 226 A HA 0.666 4.983 4.320 -0.005 0.000 0.291 226 A C -1.702 175.339 177.584 -0.905 0.000 1.096 226 A CA -0.600 50.920 52.037 -0.862 0.000 0.684 226 A CB 2.137 20.635 19.000 -0.836 0.000 1.282 226 A HN 0.761 nan 8.150 nan 0.000 0.412 227 E N 0.371 120.358 120.200 -0.354 0.000 2.335 227 E HA 0.596 4.943 4.350 -0.005 0.000 0.280 227 E C -2.075 174.637 176.600 0.186 0.000 0.918 227 E CA -0.442 55.956 56.400 -0.003 0.000 0.765 227 E CB 1.642 31.337 29.700 -0.008 0.000 1.218 227 E HN 0.565 nan 8.360 nan 0.000 0.425 228 I N 4.540 125.348 120.570 0.396 0.000 2.439 228 I HA 0.271 4.439 4.170 -0.005 0.000 0.283 228 I C -0.276 175.962 176.117 0.202 0.000 1.023 228 I CA -0.969 60.523 61.300 0.320 0.000 1.100 228 I CB 1.267 39.492 38.000 0.374 0.000 1.238 228 I HN 0.430 nan 8.210 nan 0.000 0.445 229 N N 6.438 125.159 118.700 0.036 0.000 2.476 229 N HA 0.537 5.274 4.740 -0.005 0.000 0.275 229 N C -1.099 174.330 175.510 -0.135 0.000 1.190 229 N CA -0.254 52.683 53.050 -0.189 0.000 0.977 229 N CB 1.475 39.849 38.487 -0.189 0.000 1.200 229 N HN 0.517 nan 8.380 nan 0.000 0.515 230 Y N -3.735 116.422 120.300 -0.238 0.000 2.725 230 Y HA 0.358 4.905 4.550 -0.005 0.000 0.333 230 Y C -0.266 175.269 175.900 -0.608 0.000 1.242 230 Y CA -1.390 56.387 58.100 -0.537 0.000 1.059 230 Y CB 0.465 38.860 38.460 -0.108 0.000 1.306 230 Y HN 0.612 nan 8.280 nan 0.000 0.454 231 Q N 2.014 121.531 119.800 -0.471 0.000 2.330 231 Q HA 0.246 4.583 4.340 -0.005 0.000 0.279 231 Q C -0.394 175.544 176.000 -0.104 0.000 1.024 231 Q CA -0.480 55.160 55.803 -0.270 0.000 0.900 231 Q CB 0.360 28.912 28.738 -0.311 0.000 1.221 231 Q HN 0.580 nan 8.270 nan 0.000 0.396 232 F N 2.151 122.121 119.950 0.033 0.000 2.514 232 F HA 0.372 4.896 4.527 -0.005 0.000 0.309 232 F C 0.056 175.920 175.800 0.106 0.000 1.279 232 F CA -0.578 57.457 58.000 0.058 0.000 1.304 232 F CB 0.262 39.261 39.000 -0.002 0.000 1.223 232 F HN 0.559 nan 8.300 nan 0.000 0.563 233 N N -1.573 117.418 118.700 0.484 0.000 2.927 233 N HA 0.238 4.976 4.740 -0.005 0.000 0.248 233 N C -1.611 174.229 175.510 0.551 0.000 1.443 233 N CA -0.193 53.105 53.050 0.412 0.000 0.870 233 N CB 1.979 40.618 38.487 0.253 0.000 1.444 233 N HN 0.914 nan 8.380 nan 0.000 0.519 234 S N 0.221 116.164 115.700 0.404 0.000 2.579 234 S HA 0.145 4.612 4.470 -0.005 0.000 0.275 234 S C 1.848 176.570 174.600 0.204 0.000 1.345 234 S CA -0.467 57.832 58.200 0.165 0.000 1.031 234 S CB 0.569 63.778 63.200 0.014 0.000 0.892 234 S HN 0.617 nan 8.310 nan 0.000 0.529 235 L N 1.283 122.619 121.223 0.187 0.000 1.965 235 L HA -0.205 4.132 4.340 -0.005 0.000 0.226 235 L C 2.491 179.454 176.870 0.155 0.000 1.083 235 L CA 2.243 57.188 54.840 0.175 0.000 0.790 235 L CB -0.582 41.543 42.059 0.110 0.000 0.898 235 L HN 0.830 nan 8.230 nan 0.000 0.439 236 L N -0.491 120.771 121.223 0.066 0.000 1.990 236 L HA -0.310 4.027 4.340 -0.005 0.000 0.213 236 L C 2.316 179.280 176.870 0.156 0.000 1.072 236 L CA 2.266 57.155 54.840 0.083 0.000 0.755 236 L CB -0.894 41.135 42.059 -0.051 0.000 0.889 236 L HN 0.388 nan 8.230 nan 0.000 0.432 237 H N -1.105 118.068 119.070 0.172 0.000 2.462 237 H HA 0.062 4.615 4.556 -0.005 0.000 0.292 237 H C 2.166 177.575 175.328 0.135 0.000 1.049 237 H CA 0.556 56.680 56.048 0.126 0.000 1.334 237 H CB -0.021 29.792 29.762 0.085 0.000 1.404 237 H HN 0.561 nan 8.280 nan 0.000 0.544 238 A N 1.193 124.206 122.820 0.321 0.000 1.902 238 A HA -0.155 4.163 4.320 -0.005 0.000 0.217 238 A C 2.512 180.330 177.584 0.390 0.000 1.181 238 A CA 1.480 53.741 52.037 0.373 0.000 0.623 238 A CB -0.852 18.389 19.000 0.402 0.000 0.818 238 A HN 0.466 nan 8.150 nan 0.000 0.443 239 A N -0.281 122.691 122.820 0.253 0.000 1.929 239 A HA -0.130 4.187 4.320 -0.005 0.000 0.216 239 A C 1.781 179.145 177.584 -0.366 0.000 1.176 239 A CA 1.629 53.502 52.037 -0.274 0.000 0.628 239 A CB -0.502 18.033 19.000 -0.776 0.000 0.816 239 A HN 0.467 nan 8.150 nan 0.000 0.444 240 D N 0.477 120.845 120.400 -0.054 0.000 2.104 240 D HA -0.156 4.481 4.640 -0.005 0.000 0.194 240 D C 1.246 177.564 176.300 0.029 0.000 0.994 240 D CA 1.540 55.579 54.000 0.065 0.000 0.830 240 D CB -0.375 40.532 40.800 0.179 0.000 0.959 240 D HN 0.356 nan 8.370 nan 0.000 0.452 241 D N 0.058 120.491 120.400 0.054 0.000 2.149 241 D HA -0.152 4.485 4.640 -0.005 0.000 0.198 241 D C 1.982 178.439 176.300 0.262 0.000 0.990 241 D CA 0.652 54.682 54.000 0.050 0.000 0.839 241 D CB -0.243 40.596 40.800 0.065 0.000 0.948 241 D HN 0.150 nan 8.370 nan 0.000 0.460 242 M N 0.686 120.427 119.600 0.236 0.000 2.132 242 M HA -0.124 4.353 4.480 -0.005 0.000 0.263 242 M C 1.749 178.131 176.300 0.137 0.000 1.065 242 M CA 1.434 56.881 55.300 0.246 0.000 1.122 242 M CB -0.328 32.345 32.600 0.122 0.000 1.365 242 M HN -0.189 nan 8.290 nan 0.000 0.411 243 Q N -0.166 119.635 119.800 0.002 0.000 2.084 243 Q HA -0.149 4.188 4.340 -0.005 0.000 0.202 243 Q C 2.207 178.256 176.000 0.081 0.000 0.978 243 Q CA 1.617 57.414 55.803 -0.011 0.000 0.844 243 Q CB -1.004 27.720 28.738 -0.024 0.000 0.898 243 Q HN 0.548 nan 8.270 nan 0.000 0.426 244 L N -0.166 121.151 121.223 0.156 0.000 2.109 244 L HA -0.140 4.197 4.340 -0.005 0.000 0.207 244 L C 2.261 179.341 176.870 0.351 0.000 1.086 244 L CA 1.470 56.460 54.840 0.251 0.000 0.760 244 L CB -0.799 41.393 42.059 0.221 0.000 0.910 244 L HN 0.133 nan 8.230 nan 0.000 0.437 245 Y N 0.757 121.186 120.300 0.215 0.000 2.070 245 Y HA -0.320 4.228 4.550 -0.004 0.000 0.280 245 Y C 2.453 178.329 175.900 -0.041 0.000 1.148 245 Y CA 2.374 60.455 58.100 -0.031 0.000 1.125 245 Y CB -0.276 38.209 38.460 0.042 0.000 0.975 245 Y HN 0.168 nan 8.280 nan 0.000 0.492 246 K N -1.160 119.173 120.400 -0.111 0.000 2.063 246 K HA -0.261 4.056 4.320 -0.005 0.000 0.208 246 K C 2.047 178.541 176.600 -0.177 0.000 1.048 246 K CA 1.829 57.877 56.287 -0.399 0.000 0.928 246 K CB -0.693 31.458 32.500 -0.582 0.000 0.713 246 K HN 0.448 nan 8.250 nan 0.000 0.442 247 Y N 1.521 121.731 120.300 -0.151 0.000 2.165 247 Y HA -0.203 4.344 4.550 -0.004 0.000 0.286 247 Y C 1.800 177.657 175.900 -0.070 0.000 1.155 247 Y CA 1.381 59.419 58.100 -0.105 0.000 1.164 247 Y CB -0.093 38.344 38.460 -0.039 0.000 0.978 247 Y HN -0.037 nan 8.280 nan 0.000 0.513 248 I N -0.685 119.887 120.570 0.003 0.000 2.286 248 I HA -0.277 3.890 4.170 -0.005 0.000 0.245 248 I C 2.012 178.041 176.117 -0.146 0.000 1.104 248 I CA 0.575 61.906 61.300 0.053 0.000 1.397 248 I CB -0.297 37.769 38.000 0.111 0.000 1.072 248 I HN 0.208 nan 8.210 nan 0.000 0.417 249 I N 1.084 121.451 120.570 -0.337 0.000 2.179 249 I HA -0.269 3.899 4.170 -0.005 0.000 0.242 249 I C 2.400 178.297 176.117 -0.366 0.000 1.088 249 I CA 1.730 62.745 61.300 -0.474 0.000 1.357 249 I CB -1.200 36.265 38.000 -0.892 0.000 1.051 249 I HN 0.243 nan 8.210 nan 0.000 0.409 250 K N 0.567 120.790 120.400 -0.294 0.000 2.057 250 K HA -0.115 4.202 4.320 -0.005 0.000 0.207 250 K C 1.829 178.251 176.600 -0.297 0.000 1.049 250 K CA 1.201 57.358 56.287 -0.216 0.000 0.931 250 K CB -0.104 32.295 32.500 -0.168 0.000 0.714 250 K HN 0.371 nan 8.250 nan 0.000 0.440 251 N N 0.004 118.330 118.700 -0.624 0.000 2.376 251 N HA -0.051 4.686 4.740 -0.005 0.000 0.177 251 N C 1.563 176.602 175.510 -0.786 0.000 1.024 251 N CA 1.022 53.497 53.050 -0.959 0.000 0.893 251 N CB 0.063 37.417 38.487 -1.888 0.000 0.980 251 N HN 0.149 nan 8.380 nan 0.000 0.439 252 T N 1.478 115.771 114.554 -0.433 0.000 2.708 252 T HA -0.096 4.251 4.350 -0.005 0.000 0.266 252 T C 2.115 176.802 174.700 -0.022 0.000 1.037 252 T CA 1.397 63.487 62.100 -0.016 0.000 1.146 252 T CB -0.261 68.663 68.868 0.093 0.000 0.865 252 T HN 0.291 nan 8.240 nan 0.000 0.435 253 A N 1.287 124.078 122.820 -0.048 0.000 1.883 253 A HA -0.137 4.181 4.320 -0.005 0.000 0.217 253 A C 2.177 179.787 177.584 0.044 0.000 1.186 253 A CA 1.400 53.447 52.037 0.015 0.000 0.624 253 A CB -1.133 17.879 19.000 0.020 0.000 0.822 253 A HN 0.720 nan 8.150 nan 0.000 0.444 254 W N 0.607 121.813 121.300 -0.156 0.000 2.355 254 W HA -0.188 4.470 4.660 -0.003 0.000 0.309 254 W C 2.130 178.593 176.519 -0.094 0.000 1.206 254 W CA 2.006 59.274 57.345 -0.129 0.000 1.284 254 W CB -0.394 28.947 29.460 -0.198 0.000 1.145 254 W HN 0.498 nan 8.180 nan 0.000 0.502 255 Q N -0.507 119.342 119.800 0.081 0.000 2.291 255 Q HA -0.151 4.186 4.340 -0.005 0.000 0.206 255 Q C 0.858 176.859 176.000 0.002 0.000 0.976 255 Q CA 0.930 56.765 55.803 0.054 0.000 0.875 255 Q CB -0.273 28.535 28.738 0.117 0.000 0.927 255 Q HN 0.310 nan 8.270 nan 0.000 0.450 256 N N -0.700 117.993 118.700 -0.012 0.000 2.380 256 N HA 0.094 4.832 4.740 -0.005 0.000 0.255 256 N C 0.173 175.653 175.510 -0.050 0.000 1.158 256 N CA 0.559 53.602 53.050 -0.011 0.000 0.878 256 N CB 1.400 39.904 38.487 0.028 0.000 1.138 256 N HN 0.264 nan 8.380 nan 0.000 0.509 257 G N 1.162 109.881 108.800 -0.136 0.000 2.179 257 G HA2 -0.267 3.691 3.960 -0.005 0.000 0.257 257 G HA3 -0.267 3.691 3.960 -0.005 0.000 0.257 257 G C 0.213 175.023 174.900 -0.150 0.000 1.010 257 G CA 0.544 45.535 45.100 -0.181 0.000 0.736 257 G HN 0.221 nan 8.290 nan 0.000 0.513 258 K N -0.950 119.380 120.400 -0.117 0.000 2.316 258 K HA 0.835 5.152 4.320 -0.005 0.000 0.234 258 K C -0.467 176.131 176.600 -0.003 0.000 1.054 258 K CA -0.241 56.037 56.287 -0.015 0.000 0.879 258 K CB 1.715 34.260 32.500 0.076 0.000 1.252 258 K HN 0.259 nan 8.250 nan 0.000 0.471 259 T N -0.164 114.466 114.554 0.126 0.000 3.071 259 T HA 0.415 4.763 4.350 -0.005 0.000 0.311 259 T C -1.456 173.393 174.700 0.249 0.000 1.042 259 T CA -0.551 61.695 62.100 0.243 0.000 1.028 259 T CB 1.040 70.075 68.868 0.278 0.000 1.068 259 T HN 0.144 nan 8.240 nan 0.000 0.451 260 V N 3.909 123.949 119.914 0.208 0.000 2.630 260 V HA 0.799 4.917 4.120 -0.005 0.000 0.305 260 V C 0.435 176.642 176.094 0.189 0.000 1.046 260 V CA -0.516 61.863 62.300 0.131 0.000 0.934 260 V CB 1.987 33.785 31.823 -0.042 0.000 1.003 260 V HN 1.002 nan 8.190 nan 0.000 0.451 261 T N 3.180 117.851 114.554 0.195 0.000 2.886 261 T HA 0.529 4.876 4.350 -0.005 0.000 0.292 261 T C -0.248 174.526 174.700 0.124 0.000 1.012 261 T CA -0.254 61.982 62.100 0.226 0.000 0.982 261 T CB 0.777 69.816 68.868 0.285 0.000 1.018 261 T HN 0.375 nan 8.240 nan 0.000 0.451 262 F N 3.676 123.731 119.950 0.176 0.000 2.660 262 F HA 0.342 4.866 4.527 -0.004 0.000 0.302 262 F C 1.335 177.230 175.800 0.158 0.000 1.103 262 F CA -0.641 57.471 58.000 0.187 0.000 1.340 262 F CB 0.170 39.253 39.000 0.139 0.000 1.048 262 F HN 0.522 nan 8.300 nan 0.000 0.551 263 M N 0.022 119.776 119.600 0.256 0.000 2.252 263 M HA 0.200 4.677 4.480 -0.005 0.000 0.333 263 M C -1.974 174.415 176.300 0.148 0.000 1.111 263 M CA -1.273 54.123 55.300 0.159 0.000 1.140 263 M CB 0.327 32.969 32.600 0.071 0.000 1.538 263 M HN -0.226 nan 8.290 nan 0.000 0.448 264 P HA -0.073 nan 4.420 nan 0.000 0.216 264 P C -0.283 177.061 177.300 0.074 0.000 1.150 264 P CA 1.653 64.801 63.100 0.080 0.000 0.837 264 P CB 0.136 31.847 31.700 0.017 0.000 0.786 265 K N -1.149 119.273 120.400 0.037 0.000 2.865 265 K HA 0.212 4.529 4.320 -0.005 0.000 0.215 265 K C -2.285 174.293 176.600 -0.037 0.000 1.120 265 K CA -1.505 54.792 56.287 0.018 0.000 1.037 265 K CB 0.575 33.081 32.500 0.008 0.000 1.233 265 K HN -0.124 nan 8.250 nan 0.000 0.577 266 P HA 0.010 nan 4.420 nan 0.000 0.226 266 P C -0.292 176.942 177.300 -0.110 0.000 1.161 266 P CA 0.358 63.390 63.100 -0.113 0.000 0.804 266 P CB 0.676 32.361 31.700 -0.024 0.000 0.829 267 L N 0.029 121.196 121.223 -0.094 0.000 2.313 267 L HA 0.407 4.744 4.340 -0.005 0.000 0.283 267 L C -0.060 176.879 176.870 0.114 0.000 1.013 267 L CA -1.364 53.461 54.840 -0.024 0.000 0.816 267 L CB 1.375 43.409 42.059 -0.043 0.000 1.236 267 L HN -0.169 nan 8.230 nan 0.000 0.419 268 F N 3.008 122.960 119.950 0.003 0.000 2.467 268 F HA 0.502 5.026 4.527 -0.005 0.000 0.362 268 F C 1.106 176.968 175.800 0.104 0.000 1.090 268 F CA 0.017 58.036 58.000 0.032 0.000 1.202 268 F CB 0.900 39.916 39.000 0.028 0.000 1.113 268 F HN 0.694 nan 8.300 nan 0.000 0.541 269 G N 3.652 112.123 108.800 -0.549 0.000 2.160 269 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.244 269 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.244 269 G C -0.552 174.304 174.900 -0.073 0.000 1.022 269 G CA 0.227 45.051 45.100 -0.461 0.000 0.741 269 G HN 0.873 nan 8.290 nan 0.000 0.508 270 D N -1.047 119.373 120.400 0.034 0.000 2.570 270 D HA 0.393 5.031 4.640 -0.005 0.000 0.244 270 D C 0.006 176.373 176.300 0.112 0.000 1.178 270 D CA -0.767 53.319 54.000 0.144 0.000 0.881 270 D CB 1.075 42.100 40.800 0.376 0.000 1.453 270 D HN 0.016 nan 8.370 nan 0.000 0.447 271 N N -0.297 118.486 118.700 0.139 0.000 2.356 271 N HA 0.248 4.986 4.740 -0.005 0.000 0.252 271 N C 0.196 175.816 175.510 0.184 0.000 1.241 271 N CA 0.569 53.679 53.050 0.100 0.000 0.861 271 N CB 0.664 39.176 38.487 0.041 0.000 1.075 271 N HN 0.388 nan 8.380 nan 0.000 0.461 272 G N 1.061 109.919 108.800 0.097 0.000 2.621 272 G HA2 0.320 4.277 3.960 -0.005 0.000 0.271 272 G HA3 0.320 4.277 3.960 -0.005 0.000 0.271 272 G C -0.863 174.114 174.900 0.129 0.000 1.236 272 G CA -0.492 44.681 45.100 0.122 0.000 0.958 272 G HN 0.540 nan 8.290 nan 0.000 0.512 273 S N -0.738 115.044 115.700 0.136 0.000 2.474 273 S HA 0.652 5.119 4.470 -0.005 0.000 0.321 273 S C 0.460 175.101 174.600 0.068 0.000 1.080 273 S CA -0.339 57.914 58.200 0.089 0.000 1.106 273 S CB 1.345 64.630 63.200 0.142 0.000 0.984 273 S HN 0.953 nan 8.310 nan 0.000 0.464 274 G N 1.595 110.398 108.800 0.005 0.000 2.597 274 G HA2 0.695 4.652 3.960 -0.005 0.000 0.317 274 G HA3 0.695 4.652 3.960 -0.005 0.000 0.317 274 G C -1.031 173.858 174.900 -0.018 0.000 1.230 274 G CA -0.753 44.341 45.100 -0.010 0.000 0.996 274 G HN 0.610 nan 8.290 nan 0.000 0.490 275 M N 1.560 121.178 119.600 0.030 0.000 2.007 275 M HA 0.327 4.804 4.480 -0.005 0.000 0.285 275 M C -1.052 175.336 176.300 0.146 0.000 0.893 275 M CA -0.518 54.835 55.300 0.088 0.000 0.925 275 M CB 0.452 33.165 32.600 0.189 0.000 1.568 275 M HN 0.698 nan 8.290 nan 0.000 0.414 276 H N 2.848 121.974 119.070 0.093 0.000 2.848 276 H HA 0.208 4.761 4.556 -0.004 0.000 0.317 276 H C -0.595 174.784 175.328 0.084 0.000 1.046 276 H CA -0.537 55.537 56.048 0.043 0.000 1.470 276 H CB 0.589 30.366 29.762 0.025 0.000 1.483 276 H HN 0.629 nan 8.280 nan 0.000 0.548 277 C N 5.430 124.844 119.300 0.190 0.000 2.264 277 C HA 0.169 4.626 4.460 -0.005 0.000 0.322 277 C C 0.349 175.354 174.990 0.024 0.000 1.210 277 C CA -0.890 58.245 59.018 0.196 0.000 1.539 277 C CB -0.870 27.081 27.740 0.352 0.000 2.167 277 C HN 0.819 nan 8.230 nan 0.000 0.463 278 H N 2.442 121.527 119.070 0.026 0.000 2.610 278 H HA 0.339 4.892 4.556 -0.005 0.000 0.336 278 H C -0.293 174.870 175.328 -0.276 0.000 1.087 278 H CA 0.356 56.354 56.048 -0.083 0.000 1.405 278 H CB 1.072 30.789 29.762 -0.076 0.000 1.460 278 H HN 0.656 nan 8.280 nan 0.000 0.538 279 Q N 1.405 121.041 119.800 -0.273 0.000 2.315 279 Q HA 0.414 4.751 4.340 -0.005 0.000 0.273 279 Q C -1.092 174.652 176.000 -0.426 0.000 1.053 279 Q CA -0.841 54.611 55.803 -0.585 0.000 0.817 279 Q CB 2.822 31.162 28.738 -0.663 0.000 1.326 279 Q HN 0.786 nan 8.270 nan 0.000 0.423 280 S N 1.423 116.909 115.700 -0.357 0.000 2.570 280 S HA 0.713 5.180 4.470 -0.005 0.000 0.270 280 S C -1.351 173.259 174.600 0.016 0.000 1.149 280 S CA -0.836 57.270 58.200 -0.157 0.000 0.837 280 S CB 1.002 64.240 63.200 0.063 0.000 1.124 280 S HN 0.495 nan 8.310 nan 0.000 0.465 281 L N 1.276 122.531 121.223 0.055 0.000 2.325 281 L HA 0.705 5.042 4.340 -0.005 0.000 0.278 281 L C -1.281 175.770 176.870 0.301 0.000 1.023 281 L CA -0.507 54.430 54.840 0.161 0.000 0.811 281 L CB 1.304 43.403 42.059 0.065 0.000 1.249 281 L HN 0.730 nan 8.230 nan 0.000 0.431 282 W N 1.998 123.310 121.300 0.019 0.000 2.936 282 W HA 0.595 5.252 4.660 -0.004 0.000 0.338 282 W C -0.465 176.075 176.519 0.036 0.000 1.121 282 W CA -0.690 56.694 57.345 0.064 0.000 1.209 282 W CB 1.832 31.409 29.460 0.194 0.000 1.420 282 W HN 0.197 nan 8.180 nan 0.000 0.516 283 K N 2.054 122.569 120.400 0.191 0.000 2.482 283 K HA 0.211 4.528 4.320 -0.005 0.000 0.251 283 K C -0.665 176.010 176.600 0.126 0.000 0.936 283 K CA -0.425 55.937 56.287 0.125 0.000 0.791 283 K CB 1.300 33.831 32.500 0.052 0.000 1.213 283 K HN 0.578 nan 8.250 nan 0.000 0.428 284 D N 3.062 123.536 120.400 0.124 0.000 2.686 284 D HA -0.202 4.436 4.640 -0.005 0.000 0.235 284 D C 0.594 176.985 176.300 0.152 0.000 1.160 284 D CA 1.724 55.790 54.000 0.110 0.000 0.645 284 D CB -1.021 39.818 40.800 0.066 0.000 1.039 284 D HN 1.098 nan 8.370 nan 0.000 0.423 285 G N -1.331 107.620 108.800 0.252 0.000 2.168 285 G HA2 -0.117 3.841 3.960 -0.005 0.000 0.263 285 G HA3 -0.117 3.841 3.960 -0.005 0.000 0.263 285 G C 0.333 175.490 174.900 0.428 0.000 0.977 285 G CA 0.815 46.124 45.100 0.348 0.000 0.659 285 G HN 1.224 nan 8.290 nan 0.000 0.533 286 A N 0.331 123.291 122.820 0.234 0.000 2.365 286 A HA 0.908 5.225 4.320 -0.005 0.000 0.318 286 A C -2.298 174.900 177.584 -0.642 0.000 1.091 286 A CA -1.478 50.475 52.037 -0.140 0.000 0.763 286 A CB 2.224 21.165 19.000 -0.098 0.000 1.248 286 A HN 0.136 nan 8.150 nan 0.000 0.442 287 P HA 0.281 nan 4.420 nan 0.000 0.274 287 P C -0.143 176.763 177.300 -0.658 0.000 1.231 287 P CA -0.056 62.093 63.100 -1.585 0.000 0.790 287 P CB 1.000 31.927 31.700 -1.288 0.000 0.951 288 L N 1.067 122.001 121.223 -0.481 0.000 2.858 288 L HA 0.197 4.534 4.340 -0.005 0.000 0.251 288 L C 1.832 178.609 176.870 -0.154 0.000 1.149 288 L CA 0.127 54.832 54.840 -0.225 0.000 0.955 288 L CB -0.075 41.904 42.059 -0.133 0.000 1.289 288 L HN 0.221 nan 8.230 nan 0.000 0.542 289 M N -0.942 118.561 119.600 -0.163 0.000 2.509 289 M HA 0.113 4.590 4.480 -0.005 0.000 0.250 289 M C 0.359 176.640 176.300 -0.032 0.000 1.132 289 M CA 0.511 55.752 55.300 -0.099 0.000 1.080 289 M CB -0.332 32.205 32.600 -0.104 0.000 1.408 289 M HN 0.018 nan 8.290 nan 0.000 0.484 290 Y N 1.538 121.742 120.300 -0.160 0.000 2.320 290 Y HA 0.406 4.953 4.550 -0.005 0.000 0.324 290 Y C -0.743 175.095 175.900 -0.104 0.000 1.190 290 Y CA -0.645 57.380 58.100 -0.126 0.000 1.215 290 Y CB 0.815 39.196 38.460 -0.132 0.000 1.221 290 Y HN 0.023 nan 8.280 nan 0.000 0.486 291 D N 3.843 123.706 120.400 -0.895 0.000 2.688 291 D HA 0.104 4.741 4.640 -0.005 0.000 0.210 291 D C -0.146 175.645 176.300 -0.848 0.000 1.333 291 D CA -0.291 53.292 54.000 -0.694 0.000 0.920 291 D CB 1.130 41.737 40.800 -0.321 0.000 1.554 291 D HN 0.803 nan 8.370 nan 0.000 0.579 292 E N 0.726 120.484 120.200 -0.737 0.000 2.130 292 E HA -0.191 4.156 4.350 -0.005 0.000 0.196 292 E C 1.695 178.155 176.600 -0.234 0.000 0.998 292 E CA 1.873 58.033 56.400 -0.400 0.000 0.806 292 E CB 0.063 29.688 29.700 -0.124 0.000 0.738 292 E HN 0.624 nan 8.360 nan 0.000 0.459 293 T N -1.179 113.258 114.554 -0.195 0.000 2.985 293 T HA 0.042 4.389 4.350 -0.005 0.000 0.266 293 T C 1.178 175.825 174.700 -0.089 0.000 1.076 293 T CA 0.391 62.425 62.100 -0.110 0.000 1.135 293 T CB -0.212 68.608 68.868 -0.081 0.000 0.890 293 T HN 0.134 nan 8.240 nan 0.000 0.480 294 G N 0.245 108.970 108.800 -0.125 0.000 2.539 294 G HA2 0.399 4.356 3.960 -0.005 0.000 0.258 294 G HA3 0.399 4.356 3.960 -0.005 0.000 0.258 294 G C -0.817 174.073 174.900 -0.017 0.000 1.202 294 G CA -0.892 44.172 45.100 -0.059 0.000 0.851 294 G HN 0.487 nan 8.290 nan 0.000 0.556 295 Y N 1.288 121.569 120.300 -0.032 0.000 2.620 295 Y HA 0.259 4.806 4.550 -0.005 0.000 0.330 295 Y C 1.064 176.974 175.900 0.017 0.000 1.186 295 Y CA 0.574 58.672 58.100 -0.002 0.000 1.467 295 Y CB 0.380 38.854 38.460 0.024 0.000 1.262 295 Y HN 1.382 nan 8.280 nan 0.000 0.550 296 A N 3.965 126.278 122.820 -0.845 0.000 2.826 296 A HA -0.141 4.177 4.320 -0.005 0.000 0.274 296 A C 1.596 179.031 177.584 -0.249 0.000 1.443 296 A CA 1.409 53.068 52.037 -0.629 0.000 0.833 296 A CB -2.376 16.157 19.000 -0.778 0.000 1.023 296 A HN 2.617 nan 8.150 nan 0.000 0.600 297 G N -2.772 105.901 108.800 -0.212 0.000 2.160 297 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.251 297 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.251 297 G C -0.031 174.724 174.900 -0.242 0.000 1.008 297 G CA 0.513 45.468 45.100 -0.242 0.000 0.724 297 G HN 1.492 nan 8.290 nan 0.000 0.514 298 L N 1.710 122.840 121.223 -0.154 0.000 2.275 298 L HA 0.559 4.896 4.340 -0.005 0.000 0.288 298 L C 1.351 178.139 176.870 -0.136 0.000 1.046 298 L CA -0.255 54.523 54.840 -0.104 0.000 0.805 298 L CB 1.549 43.595 42.059 -0.022 0.000 1.193 298 L HN 0.399 nan 8.230 nan 0.000 0.426 299 S N 0.562 116.177 115.700 -0.142 0.000 2.617 299 S HA 0.078 4.545 4.470 -0.005 0.000 0.259 299 S C 0.639 175.150 174.600 -0.149 0.000 1.301 299 S CA -0.559 57.558 58.200 -0.138 0.000 0.984 299 S CB 0.939 64.071 63.200 -0.113 0.000 0.954 299 S HN 0.612 nan 8.310 nan 0.000 0.572 300 D N 1.073 121.382 120.400 -0.152 0.000 2.144 300 D HA -0.039 4.598 4.640 -0.005 0.000 0.199 300 D C 2.037 178.178 176.300 -0.264 0.000 0.984 300 D CA 1.836 55.682 54.000 -0.257 0.000 0.834 300 D CB -0.965 39.759 40.800 -0.125 0.000 0.955 300 D HN 0.729 nan 8.370 nan 0.000 0.465 301 T N 0.423 114.934 114.554 -0.070 0.000 2.746 301 T HA -0.096 4.251 4.350 -0.005 0.000 0.267 301 T C 2.030 176.744 174.700 0.023 0.000 1.039 301 T CA 1.428 63.548 62.100 0.033 0.000 1.142 301 T CB -0.301 68.585 68.868 0.030 0.000 0.866 301 T HN 0.191 nan 8.240 nan 0.000 0.444 302 A N 1.849 124.633 122.820 -0.059 0.000 1.858 302 A HA -0.099 4.218 4.320 -0.005 0.000 0.216 302 A C 2.325 179.859 177.584 -0.084 0.000 1.190 302 A CA 1.814 53.805 52.037 -0.077 0.000 0.617 302 A CB -0.649 18.285 19.000 -0.110 0.000 0.827 302 A HN 0.422 nan 8.150 nan 0.000 0.443 303 R N -1.066 119.330 120.500 -0.174 0.000 2.091 303 R HA -0.196 4.141 4.340 -0.005 0.000 0.238 303 R C 1.991 178.195 176.300 -0.161 0.000 1.136 303 R CA 2.004 57.958 56.100 -0.244 0.000 0.959 303 R CB -0.463 29.680 30.300 -0.261 0.000 0.856 303 R HN 0.789 nan 8.270 nan 0.000 0.437 304 H N -1.924 117.129 119.070 -0.028 0.000 2.389 304 H HA -0.149 4.405 4.556 -0.005 0.000 0.299 304 H C 1.697 177.029 175.328 0.006 0.000 1.081 304 H CA 1.450 57.487 56.048 -0.018 0.000 1.345 304 H CB -0.105 29.654 29.762 -0.005 0.000 1.393 304 H HN 0.281 nan 8.280 nan 0.000 0.520 305 Y N 1.249 121.565 120.300 0.026 0.000 2.128 305 Y HA -0.265 4.282 4.550 -0.005 0.000 0.284 305 Y C 2.234 178.092 175.900 -0.071 0.000 1.154 305 Y CA 1.499 59.591 58.100 -0.013 0.000 1.149 305 Y CB -0.195 38.246 38.460 -0.031 0.000 0.976 305 Y HN 0.087 nan 8.280 nan 0.000 0.505 306 I N -0.308 120.327 120.570 0.109 0.000 2.208 306 I HA -0.320 3.847 4.170 -0.005 0.000 0.245 306 I C 2.687 178.754 176.117 -0.083 0.000 1.097 306 I CA 1.421 62.685 61.300 -0.059 0.000 1.363 306 I CB -1.060 36.735 38.000 -0.341 0.000 1.051 306 I HN 0.394 nan 8.210 nan 0.000 0.413 307 G N 0.594 109.354 108.800 -0.066 0.000 2.469 307 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.219 307 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.219 307 G C 1.702 176.575 174.900 -0.045 0.000 1.150 307 G CA 0.986 46.065 45.100 -0.035 0.000 0.763 307 G HN 0.513 nan 8.290 nan 0.000 0.561 308 G N 0.714 109.478 108.800 -0.060 0.000 2.421 308 G HA2 -0.131 3.826 3.960 -0.005 0.000 0.216 308 G HA3 -0.131 3.826 3.960 -0.005 0.000 0.216 308 G C 1.829 176.673 174.900 -0.093 0.000 1.171 308 G CA 0.764 45.824 45.100 -0.066 0.000 0.775 308 G HN 0.425 nan 8.290 nan 0.000 0.543 309 L N -0.129 121.004 121.223 -0.150 0.000 2.017 309 L HA -0.033 4.304 4.340 -0.005 0.000 0.208 309 L C 2.934 179.723 176.870 -0.135 0.000 1.073 309 L CA 0.774 55.483 54.840 -0.218 0.000 0.745 309 L CB -0.382 41.491 42.059 -0.310 0.000 0.894 309 L HN 0.193 nan 8.230 nan 0.000 0.432 310 L N -1.360 119.828 121.223 -0.057 0.000 2.109 310 L HA -0.216 4.121 4.340 -0.005 0.000 0.207 310 L C 2.642 179.507 176.870 -0.008 0.000 1.086 310 L CA 0.973 55.822 54.840 0.015 0.000 0.760 310 L CB -0.681 41.414 42.059 0.060 0.000 0.910 310 L HN 0.319 nan 8.230 nan 0.000 0.437 311 H N -0.607 118.360 119.070 -0.171 0.000 2.357 311 H HA -0.128 4.425 4.556 -0.004 0.000 0.301 311 H C 2.095 177.207 175.328 -0.359 0.000 1.082 311 H CA 1.655 57.531 56.048 -0.287 0.000 1.342 311 H CB 0.117 29.624 29.762 -0.425 0.000 1.389 311 H HN 0.250 nan 8.280 nan 0.000 0.511 312 H N -0.439 118.440 119.070 -0.318 0.000 2.548 312 H HA 0.274 4.827 4.556 -0.005 0.000 0.265 312 H C 2.150 177.374 175.328 -0.174 0.000 0.969 312 H CA 0.613 56.400 56.048 -0.436 0.000 1.155 312 H CB -0.123 29.154 29.762 -0.808 0.000 1.394 312 H HN 0.526 nan 8.280 nan 0.000 0.570 313 A N 2.269 125.096 122.820 0.012 0.000 1.915 313 A HA -0.172 4.146 4.320 -0.005 0.000 0.220 313 A C -0.120 177.567 177.584 0.171 0.000 1.198 313 A CA 1.666 53.791 52.037 0.147 0.000 0.647 313 A CB -1.384 17.732 19.000 0.192 0.000 0.825 313 A HN 0.302 nan 8.150 nan 0.000 0.456 314 P HA -0.132 nan 4.420 nan 0.000 0.219 314 P C 1.774 179.152 177.300 0.130 0.000 1.146 314 P CA 1.931 65.094 63.100 0.104 0.000 0.808 314 P CB -0.095 31.631 31.700 0.043 0.000 0.779 315 S N -1.742 114.048 115.700 0.151 0.000 2.456 315 S HA 0.011 4.478 4.470 -0.005 0.000 0.224 315 S C 1.804 176.556 174.600 0.252 0.000 1.035 315 S CA 0.081 58.399 58.200 0.198 0.000 0.940 315 S CB -1.372 61.986 63.200 0.262 0.000 0.799 315 S HN -0.039 nan 8.310 nan 0.000 0.508 316 L N 2.183 123.584 121.223 0.298 0.000 2.042 316 L HA 0.122 4.459 4.340 -0.005 0.000 0.210 316 L C 2.166 179.253 176.870 0.363 0.000 1.076 316 L CA 1.592 56.645 54.840 0.355 0.000 0.749 316 L CB -0.760 41.484 42.059 0.308 0.000 0.893 316 L HN 0.375 nan 8.230 nan 0.000 0.432 317 L N -0.589 120.834 121.223 0.332 0.000 2.349 317 L HA -0.197 4.141 4.340 -0.005 0.000 0.220 317 L C 2.512 179.555 176.870 0.288 0.000 1.130 317 L CA 0.906 55.944 54.840 0.330 0.000 0.791 317 L CB -1.193 41.078 42.059 0.353 0.000 0.918 317 L HN 0.408 nan 8.230 nan 0.000 0.444 318 A N -0.487 122.441 122.820 0.180 0.000 2.125 318 A HA -0.140 4.177 4.320 -0.005 0.000 0.219 318 A C 1.843 179.363 177.584 -0.107 0.000 1.156 318 A CA 1.456 53.514 52.037 0.035 0.000 0.671 318 A CB -0.398 18.518 19.000 -0.139 0.000 0.794 318 A HN 0.422 nan 8.150 nan 0.000 0.459 319 F N -1.503 118.567 119.950 0.200 0.000 2.667 319 F HA 0.033 4.558 4.527 -0.005 0.000 0.288 319 F C 2.608 178.521 175.800 0.187 0.000 1.086 319 F CA 0.942 59.010 58.000 0.113 0.000 1.297 319 F CB 0.075 39.022 39.000 -0.088 0.000 1.059 319 F HN 0.224 nan 8.300 nan 0.000 0.624 320 T N -2.771 112.016 114.554 0.388 0.000 3.043 320 T HA 0.068 4.415 4.350 -0.005 0.000 0.263 320 T C 0.451 175.282 174.700 0.218 0.000 1.094 320 T CA 0.735 63.028 62.100 0.321 0.000 1.127 320 T CB -0.382 68.717 68.868 0.385 0.000 0.905 320 T HN 0.031 nan 8.240 nan 0.000 0.490 321 N N 1.898 120.725 118.700 0.212 0.000 2.703 321 N HA 0.310 5.047 4.740 -0.005 0.000 0.283 321 N C -2.587 173.042 175.510 0.198 0.000 1.851 321 N CA -1.206 51.904 53.050 0.099 0.000 0.826 321 N CB 1.869 40.316 38.487 -0.067 0.000 1.239 321 N HN 0.236 nan 8.380 nan 0.000 0.495 322 P HA 0.002 nan 4.420 nan 0.000 0.253 322 P C -0.206 177.220 177.300 0.209 0.000 1.260 322 P CA 0.580 63.857 63.100 0.296 0.000 0.800 322 P CB 0.105 32.062 31.700 0.429 0.000 1.162 323 T N -4.641 110.028 114.554 0.191 0.000 2.942 323 T HA 0.364 4.712 4.350 -0.005 0.000 0.289 323 T C 1.196 176.019 174.700 0.206 0.000 1.044 323 T CA -0.691 61.491 62.100 0.137 0.000 1.023 323 T CB 1.416 70.331 68.868 0.078 0.000 1.123 323 T HN -0.286 nan 8.240 nan 0.000 0.512 324 V N 1.680 121.673 119.914 0.132 0.000 2.343 324 V HA -0.167 3.950 4.120 -0.005 0.000 0.247 324 V C 2.877 179.068 176.094 0.162 0.000 1.051 324 V CA 2.149 64.542 62.300 0.155 0.000 1.036 324 V CB -1.038 30.816 31.823 0.052 0.000 0.654 324 V HN 1.020 nan 8.190 nan 0.000 0.451 325 N N 0.250 118.987 118.700 0.062 0.000 2.289 325 N HA -0.169 4.569 4.740 -0.005 0.000 0.184 325 N C 1.867 177.375 175.510 -0.004 0.000 1.016 325 N CA 1.465 54.524 53.050 0.015 0.000 0.872 325 N CB 0.028 38.494 38.487 -0.036 0.000 0.973 325 N HN 0.488 nan 8.380 nan 0.000 0.433 326 S N -0.102 115.573 115.700 -0.042 0.000 2.407 326 S HA -0.160 4.307 4.470 -0.005 0.000 0.235 326 S C 1.103 175.443 174.600 -0.434 0.000 1.036 326 S CA 1.168 59.206 58.200 -0.269 0.000 1.013 326 S CB -0.370 62.558 63.200 -0.453 0.000 0.820 326 S HN 0.507 nan 8.310 nan 0.000 0.476 327 Y N 0.620 120.944 120.300 0.040 0.000 2.490 327 Y HA 0.244 4.792 4.550 -0.005 0.000 0.281 327 Y C 1.876 177.799 175.900 0.039 0.000 1.174 327 Y CA 0.140 58.267 58.100 0.044 0.000 1.295 327 Y CB 0.019 38.506 38.460 0.045 0.000 1.062 327 Y HN 0.011 nan 8.280 nan 0.000 0.522 328 K N 0.060 120.506 120.400 0.076 0.000 2.365 328 K HA 0.010 4.328 4.320 -0.005 0.000 0.197 328 K C 2.055 178.654 176.600 -0.002 0.000 1.042 328 K CA 0.414 56.728 56.287 0.046 0.000 0.987 328 K CB 0.130 32.650 32.500 0.033 0.000 0.779 328 K HN 0.185 nan 8.250 nan 0.000 0.484 329 R N 0.047 120.528 120.500 -0.032 0.000 2.087 329 R HA 0.160 4.497 4.340 -0.005 0.000 0.216 329 R C 0.184 176.463 176.300 -0.034 0.000 1.114 329 R CA 0.364 56.436 56.100 -0.047 0.000 1.002 329 R CB 0.147 30.420 30.300 -0.045 0.000 0.903 329 R HN 0.046 nan 8.270 nan 0.000 0.445 330 L N 4.066 125.267 121.223 -0.038 0.000 2.416 330 L HA 0.168 4.506 4.340 -0.005 0.000 0.243 330 L C -0.610 176.337 176.870 0.128 0.000 1.373 330 L CA -0.539 54.320 54.840 0.032 0.000 1.227 330 L CB 0.433 42.488 42.059 -0.007 0.000 1.428 330 L HN 0.073 nan 8.230 nan 0.000 0.425 331 V N -0.916 119.081 119.914 0.137 0.000 2.394 331 V HA 0.318 4.435 4.120 -0.005 0.000 0.282 331 V C -1.642 174.665 176.094 0.355 0.000 1.031 331 V CA -2.027 60.413 62.300 0.234 0.000 0.881 331 V CB 1.096 33.034 31.823 0.190 0.000 0.982 331 V HN 0.209 nan 8.190 nan 0.000 0.451 332 P HA -0.052 nan 4.420 nan 0.000 0.228 332 P C 0.978 178.326 177.300 0.080 0.000 1.143 332 P CA 1.749 64.943 63.100 0.155 0.000 0.771 332 P CB -0.072 31.697 31.700 0.115 0.000 0.764 333 G N -3.480 105.341 108.800 0.036 0.000 4.867 333 G HA2 0.345 4.302 3.960 -0.005 0.000 0.258 333 G HA3 0.345 4.302 3.960 -0.005 0.000 0.258 333 G C -0.630 173.828 174.900 -0.737 0.000 0.999 333 G CA -0.110 44.768 45.100 -0.371 0.000 0.797 333 G HN 0.104 nan 8.290 nan 0.000 0.505 334 Y N -0.775 119.550 120.300 0.041 0.000 3.320 334 Y HA 0.364 4.912 4.550 -0.005 0.000 0.276 334 Y C 1.265 177.185 175.900 0.033 0.000 2.015 334 Y CA -0.949 57.172 58.100 0.035 0.000 0.982 334 Y CB 0.400 38.882 38.460 0.037 0.000 1.555 334 Y HN -0.031 nan 8.280 nan 0.000 0.545 335 E N 0.850 121.192 120.200 0.236 0.000 2.502 335 E HA 0.202 4.549 4.350 -0.005 0.000 0.194 335 E C 0.175 176.846 176.600 0.119 0.000 1.062 335 E CA 0.388 56.867 56.400 0.132 0.000 0.867 335 E CB -0.129 29.631 29.700 0.101 0.000 0.888 335 E HN 0.471 nan 8.360 nan 0.000 0.510 336 A N 4.227 127.141 122.820 0.156 0.000 2.583 336 A HA -0.013 4.304 4.320 -0.005 0.000 0.249 336 A C -1.807 175.831 177.584 0.090 0.000 1.035 336 A CA -0.675 51.434 52.037 0.121 0.000 0.777 336 A CB -0.306 18.790 19.000 0.160 0.000 0.942 336 A HN -0.038 nan 8.150 nan 0.000 0.516 337 P HA 0.040 nan 4.420 nan 0.000 0.238 337 P C 0.305 177.637 177.300 0.055 0.000 1.679 337 P CA 0.502 63.629 63.100 0.044 0.000 1.080 337 P CB -0.648 31.055 31.700 0.005 0.000 1.961 338 I N -2.897 117.724 120.570 0.084 0.000 4.227 338 I HA 0.283 4.450 4.170 -0.005 0.000 0.334 338 I C 0.148 176.331 176.117 0.110 0.000 1.341 338 I CA -0.369 60.994 61.300 0.104 0.000 1.123 338 I CB -0.131 37.940 38.000 0.118 0.000 1.097 338 I HN -0.174 nan 8.210 nan 0.000 0.399 339 N N 3.302 122.062 118.700 0.099 0.000 2.411 339 N HA 0.304 5.041 4.740 -0.005 0.000 0.259 339 N C -0.085 175.496 175.510 0.117 0.000 1.103 339 N CA -0.044 53.063 53.050 0.094 0.000 0.954 339 N CB 1.962 40.493 38.487 0.074 0.000 1.085 339 N HN 0.326 nan 8.380 nan 0.000 0.485 340 L N 2.906 124.199 121.223 0.116 0.000 2.697 340 L HA 0.066 4.403 4.340 -0.005 0.000 0.239 340 L C 0.260 177.210 176.870 0.133 0.000 1.430 340 L CA -0.293 54.627 54.840 0.134 0.000 1.193 340 L CB -0.839 41.287 42.059 0.111 0.000 1.516 340 L HN 0.251 nan 8.230 nan 0.000 0.439 341 V N -2.709 117.292 119.914 0.146 0.000 3.102 341 V HA 0.571 4.688 4.120 -0.005 0.000 0.312 341 V C -0.634 175.601 176.094 0.234 0.000 1.135 341 V CA -1.111 61.283 62.300 0.156 0.000 1.022 341 V CB 1.663 33.525 31.823 0.065 0.000 1.056 341 V HN 0.284 nan 8.190 nan 0.000 0.436 342 Y N 0.304 120.645 120.300 0.067 0.000 2.457 342 Y HA 0.916 5.463 4.550 -0.005 0.000 0.333 342 Y C 0.066 176.024 175.900 0.097 0.000 1.119 342 Y CA -0.234 57.920 58.100 0.090 0.000 1.143 342 Y CB 1.918 40.438 38.460 0.101 0.000 1.230 342 Y HN 0.984 nan 8.280 nan 0.000 0.469 343 S N 0.977 116.737 115.700 0.100 0.000 2.615 343 S HA 0.240 4.707 4.470 -0.005 0.000 0.269 343 S C -0.461 174.203 174.600 0.108 0.000 1.161 343 S CA -0.671 57.551 58.200 0.038 0.000 0.817 343 S CB 2.196 65.411 63.200 0.025 0.000 1.131 343 S HN 0.931 nan 8.310 nan 0.000 0.467 344 Q N -0.408 119.448 119.800 0.094 0.000 2.322 344 Q HA 0.389 4.727 4.340 -0.005 0.000 0.250 344 Q C 1.450 177.475 176.000 0.042 0.000 0.853 344 Q CA -0.025 55.814 55.803 0.060 0.000 0.951 344 Q CB 0.291 29.044 28.738 0.024 0.000 1.114 344 Q HN 0.647 nan 8.270 nan 0.000 0.523 345 R N -0.828 119.698 120.500 0.044 0.000 2.412 345 R HA 0.184 4.521 4.340 -0.005 0.000 0.212 345 R C 0.134 176.454 176.300 0.032 0.000 0.878 345 R CA -0.160 55.961 56.100 0.035 0.000 1.022 345 R CB 0.469 30.789 30.300 0.033 0.000 1.265 345 R HN -0.060 nan 8.270 nan 0.000 0.620 346 N N 2.696 121.415 118.700 0.031 0.000 2.399 346 N HA -0.014 4.723 4.740 -0.005 0.000 0.259 346 N C -0.329 175.199 175.510 0.029 0.000 1.160 346 N CA 0.274 53.342 53.050 0.029 0.000 0.946 346 N CB 0.647 39.148 38.487 0.024 0.000 1.156 346 N HN 0.043 nan 8.380 nan 0.000 0.489 347 R N 2.431 122.948 120.500 0.029 0.000 4.779 347 R HA 0.049 4.386 4.340 -0.005 0.000 0.217 347 R C 0.340 176.657 176.300 0.030 0.000 1.934 347 R CA 0.080 56.193 56.100 0.021 0.000 1.623 347 R CB -0.334 29.984 30.300 0.031 0.000 1.364 347 R HN 0.462 nan 8.270 nan 0.000 0.799 348 S N -1.469 114.251 115.700 0.034 0.000 2.760 348 S HA 0.249 4.716 4.470 -0.005 0.000 0.263 348 S C -0.416 174.216 174.600 0.054 0.000 1.007 348 S CA -0.058 58.170 58.200 0.047 0.000 1.358 348 S CB 0.572 63.802 63.200 0.050 0.000 1.228 348 S HN 0.367 nan 8.310 nan 0.000 0.684 349 A N 0.614 123.467 122.820 0.054 0.000 2.306 349 A HA 0.571 4.889 4.320 -0.005 0.000 0.314 349 A C 1.480 179.123 177.584 0.099 0.000 1.164 349 A CA -0.278 51.809 52.037 0.083 0.000 0.822 349 A CB 0.155 19.209 19.000 0.091 0.000 1.130 349 A HN 0.524 nan 8.150 nan 0.000 0.496 350 C N 0.936 120.328 119.300 0.155 0.000 2.398 350 C HA -0.029 4.428 4.460 -0.005 0.000 0.276 350 C C 1.137 176.318 174.990 0.319 0.000 1.222 350 C CA 0.800 59.958 59.018 0.233 0.000 1.746 350 C CB -0.963 27.019 27.740 0.402 0.000 2.039 350 C HN 0.535 nan 8.230 nan 0.000 0.470 351 V N 1.185 121.278 119.914 0.298 0.000 2.417 351 V HA 0.431 4.548 4.120 -0.005 0.000 0.291 351 V C -0.011 176.200 176.094 0.195 0.000 1.024 351 V CA -0.305 62.160 62.300 0.275 0.000 0.861 351 V CB 1.298 33.273 31.823 0.253 0.000 0.985 351 V HN 0.341 nan 8.190 nan 0.000 0.436 352 R N 4.182 124.749 120.500 0.112 0.000 2.637 352 R HA 0.626 4.963 4.340 -0.005 0.000 0.291 352 R C -1.363 174.982 176.300 0.074 0.000 0.963 352 R CA -0.845 55.301 56.100 0.078 0.000 0.901 352 R CB 1.694 31.993 30.300 -0.002 0.000 1.160 352 R HN 0.520 nan 8.270 nan 0.000 0.457 353 I N 5.743 126.369 120.570 0.094 0.000 2.337 353 I HA 0.279 4.447 4.170 -0.005 0.000 0.285 353 I C -2.090 174.052 176.117 0.041 0.000 1.041 353 I CA -2.954 58.388 61.300 0.070 0.000 1.199 353 I CB 0.801 38.853 38.000 0.087 0.000 1.370 353 I HN 0.351 nan 8.210 nan 0.000 0.470 354 P HA 0.166 nan 4.420 nan 0.000 0.266 354 P C -0.077 177.241 177.300 0.030 0.000 1.195 354 P CA -0.010 63.123 63.100 0.055 0.000 0.768 354 P CB 0.951 32.714 31.700 0.104 0.000 0.838 355 I N 2.820 123.403 120.570 0.022 0.000 2.379 355 I HA 0.084 4.251 4.170 -0.005 0.000 0.290 355 I C 1.307 177.427 176.117 0.005 0.000 1.063 355 I CA 0.350 61.653 61.300 0.006 0.000 1.351 355 I CB 0.365 38.366 38.000 0.001 0.000 1.410 355 I HN 0.418 nan 8.210 nan 0.000 0.505 356 T N 1.109 115.663 114.554 0.000 0.000 3.111 356 T HA 0.432 4.779 4.350 -0.005 0.000 0.284 356 T C 0.902 175.588 174.700 -0.023 0.000 0.983 356 T CA -0.003 62.089 62.100 -0.013 0.000 0.900 356 T CB 0.431 69.288 68.868 -0.017 0.000 1.132 356 T HN 0.907 nan 8.240 nan 0.000 0.531 357 G N 2.567 111.364 108.800 -0.006 0.000 2.566 357 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.280 357 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.280 357 G C 0.937 175.842 174.900 0.008 0.000 1.225 357 G CA 0.865 45.964 45.100 -0.002 0.000 0.966 357 G HN 1.347 nan 8.290 nan 0.000 0.560 358 S N -0.052 115.630 115.700 -0.031 0.000 2.557 358 S HA 0.254 4.721 4.470 -0.005 0.000 0.223 358 S C 0.652 175.053 174.600 -0.332 0.000 0.969 358 S CA 0.915 59.077 58.200 -0.063 0.000 0.927 358 S CB 0.199 63.416 63.200 0.028 0.000 0.806 358 S HN 1.036 nan 8.310 nan 0.000 0.489 359 N N 4.095 122.629 118.700 -0.277 0.000 2.416 359 N HA 0.200 4.937 4.740 -0.005 0.000 0.265 359 N C -1.294 173.914 175.510 -0.503 0.000 1.195 359 N CA -1.937 50.930 53.050 -0.305 0.000 0.943 359 N CB 1.091 39.484 38.487 -0.156 0.000 1.115 359 N HN 0.110 nan 8.380 nan 0.000 0.481 360 P HA -0.128 nan 4.420 nan 0.000 0.218 360 P C 0.522 177.626 177.300 -0.327 0.000 1.149 360 P CA 1.291 63.927 63.100 -0.774 0.000 0.817 360 P CB 0.386 31.767 31.700 -0.531 0.000 0.785 361 K N 0.141 120.432 120.400 -0.181 0.000 2.097 361 K HA -0.007 4.310 4.320 -0.005 0.000 0.205 361 K C 2.190 178.849 176.600 0.098 0.000 1.050 361 K CA 1.418 57.729 56.287 0.041 0.000 0.938 361 K CB -0.469 32.140 32.500 0.182 0.000 0.718 361 K HN 0.058 nan 8.250 nan 0.000 0.442 362 A N 1.519 124.327 122.820 -0.021 0.000 2.167 362 A HA -0.037 4.280 4.320 -0.005 0.000 0.214 362 A C 0.863 178.431 177.584 -0.027 0.000 1.151 362 A CA 0.259 52.281 52.037 -0.025 0.000 0.735 362 A CB -0.057 18.916 19.000 -0.045 0.000 0.802 362 A HN -0.001 nan 8.150 nan 0.000 0.467 363 K N 1.668 122.051 120.400 -0.028 0.000 2.447 363 K HA 0.211 4.528 4.320 -0.005 0.000 0.281 363 K C 0.337 176.931 176.600 -0.011 0.000 1.031 363 K CA 0.337 56.631 56.287 0.010 0.000 1.019 363 K CB 0.009 32.567 32.500 0.097 0.000 0.918 363 K HN 0.672 nan 8.250 nan 0.000 0.476 364 R N 2.339 122.826 120.500 -0.021 0.000 2.741 364 R HA 0.505 4.842 4.340 -0.005 0.000 0.274 364 R C -1.530 174.737 176.300 -0.055 0.000 1.029 364 R CA -1.117 54.946 56.100 -0.062 0.000 0.880 364 R CB 0.199 30.465 30.300 -0.057 0.000 1.264 364 R HN 0.305 nan 8.270 nan 0.000 0.465 365 L N -1.813 119.344 121.223 -0.109 0.000 2.362 365 L HA 0.649 4.987 4.340 -0.005 0.000 0.271 365 L C -0.492 176.327 176.870 -0.085 0.000 1.002 365 L CA -0.667 54.130 54.840 -0.072 0.000 0.818 365 L CB 1.977 43.985 42.059 -0.085 0.000 1.298 365 L HN 0.781 nan 8.230 nan 0.000 0.420 366 E N 2.231 122.380 120.200 -0.084 0.000 2.092 366 E HA 0.295 4.642 4.350 -0.005 0.000 0.271 366 E C -1.644 174.971 176.600 0.025 0.000 0.919 366 E CA -0.752 55.519 56.400 -0.216 0.000 0.760 366 E CB 0.900 30.348 29.700 -0.421 0.000 1.106 366 E HN 0.602 nan 8.360 nan 0.000 0.408 367 F N 4.639 124.546 119.950 -0.073 0.000 2.444 367 F HA 0.266 4.791 4.527 -0.004 0.000 0.360 367 F C 0.807 176.631 175.800 0.040 0.000 1.106 367 F CA -0.525 57.494 58.000 0.033 0.000 1.170 367 F CB 0.612 39.688 39.000 0.127 0.000 1.113 367 F HN 0.566 nan 8.300 nan 0.000 0.521 368 R N 1.872 122.272 120.500 -0.168 0.000 2.265 368 R HA 0.029 4.366 4.340 -0.005 0.000 0.194 368 R C 1.978 178.176 176.300 -0.170 0.000 0.931 368 R CA 0.706 56.700 56.100 -0.176 0.000 1.032 368 R CB 0.178 30.336 30.300 -0.236 0.000 0.980 368 R HN 0.553 nan 8.270 nan 0.000 0.497 369 S N 1.215 116.608 115.700 -0.511 0.000 2.382 369 S HA 0.001 4.468 4.470 -0.005 0.000 0.228 369 S C -1.800 172.656 174.600 -0.239 0.000 1.027 369 S CA 0.607 58.578 58.200 -0.383 0.000 0.991 369 S CB -0.758 62.147 63.200 -0.491 0.000 0.823 369 S HN 0.189 nan 8.310 nan 0.000 0.469 370 P HA 0.187 nan 4.420 nan 0.000 0.270 370 P C -0.501 176.822 177.300 0.038 0.000 1.227 370 P CA 0.080 63.167 63.100 -0.021 0.000 0.788 370 P CB 0.353 32.121 31.700 0.113 0.000 0.926 371 D N -2.302 118.142 120.400 0.075 0.000 2.714 371 D HA 0.321 4.958 4.640 -0.005 0.000 0.278 371 D C -0.272 176.117 176.300 0.149 0.000 1.102 371 D CA -0.666 53.392 54.000 0.098 0.000 1.108 371 D CB 0.074 40.908 40.800 0.057 0.000 1.444 371 D HN -0.011 nan 8.370 nan 0.000 0.568 372 S N -1.140 114.675 115.700 0.192 0.000 2.614 372 S HA 0.079 4.546 4.470 -0.005 0.000 0.230 372 S C 1.172 175.865 174.600 0.154 0.000 0.952 372 S CA 0.080 58.400 58.200 0.200 0.000 0.949 372 S CB -0.479 62.934 63.200 0.356 0.000 0.786 372 S HN 0.524 nan 8.310 nan 0.000 0.478 373 S N 0.438 116.225 115.700 0.145 0.000 2.593 373 S HA 0.289 4.756 4.470 -0.005 0.000 0.217 373 S C 1.105 175.784 174.600 0.132 0.000 0.966 373 S CA 0.223 58.502 58.200 0.132 0.000 0.914 373 S CB 0.257 63.524 63.200 0.111 0.000 0.776 373 S HN 0.465 nan 8.310 nan 0.000 0.523 374 G N 1.211 110.098 108.800 0.145 0.000 3.267 374 G HA2 0.389 4.346 3.960 -0.005 0.000 0.200 374 G HA3 0.389 4.346 3.960 -0.005 0.000 0.200 374 G C -0.934 174.057 174.900 0.151 0.000 1.603 374 G CA -0.485 44.736 45.100 0.202 0.000 0.753 374 G HN 0.349 nan 8.290 nan 0.000 0.755 375 N N 0.951 119.749 118.700 0.164 0.000 2.504 375 N HA 0.342 5.080 4.740 -0.005 0.000 0.280 375 N C -1.949 173.496 175.510 -0.107 0.000 1.052 375 N CA -1.759 51.341 53.050 0.083 0.000 0.887 375 N CB 2.878 41.489 38.487 0.207 0.000 1.323 375 N HN -0.039 nan 8.380 nan 0.000 0.509 376 P HA -0.072 nan 4.420 nan 0.000 0.219 376 P C 0.869 177.612 177.300 -0.929 0.000 1.150 376 P CA 1.030 63.618 63.100 -0.854 0.000 0.814 376 P CB 0.258 31.384 31.700 -0.957 0.000 0.787 377 Y N 0.406 120.465 120.300 -0.402 0.000 2.128 377 Y HA -0.143 4.404 4.550 -0.005 0.000 0.284 377 Y C 2.709 178.446 175.900 -0.273 0.000 1.154 377 Y CA 1.150 59.077 58.100 -0.290 0.000 1.149 377 Y CB -1.620 36.725 38.460 -0.191 0.000 0.976 377 Y HN -0.193 nan 8.280 nan 0.000 0.505 378 L N -0.971 120.203 121.223 -0.082 0.000 2.072 378 L HA -0.133 4.204 4.340 -0.005 0.000 0.205 378 L C 2.679 179.482 176.870 -0.111 0.000 1.079 378 L CA 0.945 55.680 54.840 -0.176 0.000 0.752 378 L CB -0.937 40.976 42.059 -0.244 0.000 0.906 378 L HN 0.220 nan 8.230 nan 0.000 0.436 379 A N 0.305 123.093 122.820 -0.053 0.000 1.877 379 A HA -0.181 4.136 4.320 -0.005 0.000 0.216 379 A C 2.043 179.759 177.584 0.220 0.000 1.186 379 A CA 1.402 53.506 52.037 0.112 0.000 0.620 379 A CB -0.629 18.452 19.000 0.135 0.000 0.822 379 A HN 0.264 nan 8.150 nan 0.000 0.443 380 F N 0.893 120.765 119.950 -0.130 0.000 2.113 380 F HA -0.090 4.434 4.527 -0.005 0.000 0.297 380 F C 2.847 178.467 175.800 -0.301 0.000 1.103 380 F CA 0.841 58.560 58.000 -0.470 0.000 1.248 380 F CB -1.376 37.079 39.000 -0.909 0.000 0.999 380 F HN 0.150 nan 8.300 nan 0.000 0.475 381 S N 0.396 116.109 115.700 0.021 0.000 2.359 381 S HA -0.220 4.247 4.470 -0.005 0.000 0.223 381 S C 2.392 177.100 174.600 0.180 0.000 1.039 381 S CA 1.363 59.606 58.200 0.072 0.000 1.042 381 S CB -0.829 62.347 63.200 -0.040 0.000 0.915 381 S HN 0.363 nan 8.310 nan 0.000 0.439 382 A N 1.252 124.154 122.820 0.137 0.000 1.933 382 A HA -0.057 4.260 4.320 -0.005 0.000 0.218 382 A C 2.159 179.835 177.584 0.153 0.000 1.175 382 A CA 1.478 53.511 52.037 -0.006 0.000 0.628 382 A CB -0.615 18.265 19.000 -0.200 0.000 0.814 382 A HN 0.474 nan 8.150 nan 0.000 0.444 383 M N -1.355 118.392 119.600 0.247 0.000 2.117 383 M HA -0.143 4.334 4.480 -0.005 0.000 0.262 383 M C 2.214 178.673 176.300 0.265 0.000 1.065 383 M CA 1.607 57.082 55.300 0.293 0.000 1.114 383 M CB -0.403 32.501 32.600 0.506 0.000 1.361 383 M HN 0.487 nan 8.290 nan 0.000 0.408 384 L N 0.443 121.894 121.223 0.380 0.000 2.017 384 L HA -0.197 4.140 4.340 -0.005 0.000 0.208 384 L C 2.301 179.258 176.870 0.146 0.000 1.073 384 L CA 1.800 56.852 54.840 0.352 0.000 0.745 384 L CB -0.450 41.857 42.059 0.414 0.000 0.894 384 L HN 0.246 nan 8.230 nan 0.000 0.432 385 M N -0.500 119.196 119.600 0.161 0.000 2.149 385 M HA -0.143 4.334 4.480 -0.005 0.000 0.261 385 M C 2.438 178.833 176.300 0.158 0.000 1.064 385 M CA 1.772 57.160 55.300 0.147 0.000 1.102 385 M CB -1.885 30.749 32.600 0.058 0.000 1.369 385 M HN 0.450 nan 8.290 nan 0.000 0.408 386 A N 0.327 123.220 122.820 0.121 0.000 1.877 386 A HA -0.010 4.307 4.320 -0.005 0.000 0.216 386 A C 2.483 179.941 177.584 -0.210 0.000 1.186 386 A CA 2.026 54.019 52.037 -0.074 0.000 0.620 386 A CB -1.465 17.475 19.000 -0.099 0.000 0.822 386 A HN 0.506 nan 8.150 nan 0.000 0.443 387 G N -0.330 108.150 108.800 -0.533 0.000 2.418 387 G HA2 -0.140 3.817 3.960 -0.005 0.000 0.217 387 G HA3 -0.140 3.817 3.960 -0.005 0.000 0.217 387 G C 1.543 176.159 174.900 -0.472 0.000 1.158 387 G CA 1.000 45.404 45.100 -1.160 0.000 0.771 387 G HN 0.423 nan 8.290 nan 0.000 0.545 388 L N 0.203 121.319 121.223 -0.179 0.000 2.093 388 L HA -0.024 4.313 4.340 -0.005 0.000 0.208 388 L C 2.494 179.402 176.870 0.063 0.000 1.085 388 L CA 1.459 56.321 54.840 0.037 0.000 0.755 388 L CB -0.377 41.792 42.059 0.183 0.000 0.904 388 L HN 0.228 nan 8.230 nan 0.000 0.435 389 D N 0.089 120.531 120.400 0.070 0.000 2.178 389 D HA -0.139 4.498 4.640 -0.005 0.000 0.201 389 D C 2.140 178.467 176.300 0.046 0.000 0.980 389 D CA 1.240 55.298 54.000 0.097 0.000 0.842 389 D CB 0.065 40.955 40.800 0.150 0.000 0.948 389 D HN 0.207 nan 8.370 nan 0.000 0.472 390 G N 0.086 108.886 108.800 -0.001 0.000 2.422 390 G HA2 -0.188 3.770 3.960 -0.005 0.000 0.218 390 G HA3 -0.188 3.770 3.960 -0.005 0.000 0.218 390 G C 1.682 176.571 174.900 -0.018 0.000 1.146 390 G CA 0.692 45.777 45.100 -0.025 0.000 0.769 390 G HN 0.334 nan 8.290 nan 0.000 0.547 391 I N 0.147 120.727 120.570 0.017 0.000 2.193 391 I HA -0.068 4.099 4.170 -0.005 0.000 0.240 391 I C 2.764 178.855 176.117 -0.043 0.000 1.084 391 I CA 0.990 62.312 61.300 0.037 0.000 1.365 391 I CB -0.147 37.913 38.000 0.100 0.000 1.064 391 I HN 0.014 nan 8.210 nan 0.000 0.410 392 K N 0.665 121.059 120.400 -0.010 0.000 2.113 392 K HA -0.154 4.163 4.320 -0.005 0.000 0.208 392 K C 1.100 177.666 176.600 -0.057 0.000 1.047 392 K CA 1.307 57.584 56.287 -0.015 0.000 0.928 392 K CB -0.244 32.275 32.500 0.032 0.000 0.716 392 K HN 0.377 nan 8.250 nan 0.000 0.446 393 N N 0.935 119.590 118.700 -0.075 0.000 2.251 393 N HA 0.029 4.766 4.740 -0.005 0.000 0.217 393 N C -0.745 174.646 175.510 -0.199 0.000 1.124 393 N CA 0.109 53.095 53.050 -0.107 0.000 0.843 393 N CB 0.685 39.127 38.487 -0.076 0.000 1.024 393 N HN 0.068 nan 8.380 nan 0.000 0.501 394 K N 0.935 121.135 120.400 -0.334 0.000 3.213 394 K HA -0.174 4.143 4.320 -0.005 0.000 0.266 394 K C -0.308 176.034 176.600 -0.430 0.000 0.911 394 K CA 0.427 56.276 56.287 -0.730 0.000 0.684 394 K CB -1.436 30.705 32.500 -0.600 0.000 1.402 394 K HN 0.376 nan 8.250 nan 0.000 0.465 395 I N 1.830 122.268 120.570 -0.220 0.000 2.598 395 I HA -0.042 4.125 4.170 -0.005 0.000 0.284 395 I C 0.961 177.099 176.117 0.036 0.000 1.140 395 I CA 0.227 61.459 61.300 -0.112 0.000 1.420 395 I CB 0.402 38.310 38.000 -0.153 0.000 1.387 395 I HN 0.086 nan 8.210 nan 0.000 0.553 396 E N 8.557 128.769 120.200 0.020 0.000 2.167 396 E HA 0.323 4.671 4.350 -0.005 0.000 0.284 396 E C -2.063 174.555 176.600 0.031 0.000 1.016 396 E CA -1.739 54.701 56.400 0.067 0.000 0.817 396 E CB 0.889 30.622 29.700 0.054 0.000 1.080 396 E HN 0.358 nan 8.360 nan 0.000 0.397 397 P HA 0.112 nan 4.420 nan 0.000 0.276 397 P C -0.153 177.216 177.300 0.115 0.000 1.244 397 P CA -0.415 62.726 63.100 0.069 0.000 0.801 397 P CB 0.986 32.710 31.700 0.040 0.000 1.006 398 Q N 0.078 119.945 119.800 0.111 0.000 2.469 398 Q HA 0.221 4.558 4.340 -0.005 0.000 0.279 398 Q C 0.415 176.466 176.000 0.085 0.000 1.097 398 Q CA -0.088 55.762 55.803 0.079 0.000 0.951 398 Q CB 0.104 28.878 28.738 0.062 0.000 1.297 398 Q HN 0.590 nan 8.270 nan 0.000 0.465 399 A N 3.524 126.341 122.820 -0.004 0.000 2.546 399 A HA 0.162 4.479 4.320 -0.005 0.000 0.243 399 A C -1.952 175.501 177.584 -0.217 0.000 1.063 399 A CA -1.043 50.932 52.037 -0.103 0.000 0.757 399 A CB -0.506 18.427 19.000 -0.111 0.000 0.991 399 A HN 0.437 nan 8.150 nan 0.000 0.503 400 P HA 0.226 nan 4.420 nan 0.000 0.268 400 P C -0.773 176.297 177.300 -0.384 0.000 1.208 400 P CA -0.033 62.641 63.100 -0.711 0.000 0.777 400 P CB 0.585 31.544 31.700 -1.236 0.000 0.875 401 V N 2.284 122.046 119.914 -0.253 0.000 2.409 401 V HA 0.149 4.266 4.120 -0.005 0.000 0.290 401 V C 0.426 176.476 176.094 -0.074 0.000 1.017 401 V CA -0.068 62.154 62.300 -0.130 0.000 0.841 401 V CB 1.323 33.103 31.823 -0.072 0.000 1.003 401 V HN 0.414 nan 8.190 nan 0.000 0.426 402 D N 2.174 122.544 120.400 -0.049 0.000 2.366 402 D HA 0.135 4.773 4.640 -0.005 0.000 0.205 402 D C 0.684 176.986 176.300 0.004 0.000 1.022 402 D CA 0.596 54.596 54.000 0.000 0.000 0.868 402 D CB 0.566 41.385 40.800 0.032 0.000 0.953 402 D HN 0.487 nan 8.370 nan 0.000 0.514 403 K N 0.996 121.392 120.400 -0.007 0.000 2.098 403 K HA 0.203 4.520 4.320 -0.005 0.000 0.261 403 K C -0.076 176.525 176.600 0.002 0.000 0.987 403 K CA -0.789 55.497 56.287 -0.001 0.000 0.916 403 K CB 1.194 33.690 32.500 -0.005 0.000 1.039 403 K HN -0.165 nan 8.250 nan 0.000 0.455 414 A N 0.190 123.015 122.820 0.008 0.000 2.235 414 A HA 0.320 4.638 4.320 -0.005 0.000 0.208 414 A C 1.969 179.561 177.584 0.013 0.000 1.172 414 A CA 1.960 54.004 52.037 0.011 0.000 0.786 414 A CB -0.585 18.421 19.000 0.010 0.000 0.804 414 A HN 0.880 nan 8.150 nan 0.000 0.479 415 S N -0.395 115.311 115.700 0.010 0.000 2.383 415 S HA 0.048 4.515 4.470 -0.005 0.000 0.227 415 S C 0.706 175.315 174.600 0.015 0.000 1.026 415 S CA 0.391 58.597 58.200 0.010 0.000 0.981 415 S CB -0.350 62.852 63.200 0.004 0.000 0.818 415 S HN 0.487 nan 8.310 nan 0.000 0.472 416 I N 3.613 124.195 120.570 0.019 0.000 2.352 416 I HA 0.272 4.440 4.170 -0.005 0.000 0.290 416 I C -2.088 174.052 176.117 0.037 0.000 1.036 416 I CA -2.265 59.052 61.300 0.028 0.000 1.336 416 I CB 1.163 39.180 38.000 0.028 0.000 1.407 416 I HN 0.174 nan 8.210 nan 0.000 0.497 417 P HA 0.143 nan 4.420 nan 0.000 0.275 417 P C -1.179 176.159 177.300 0.063 0.000 1.228 417 P CA -0.415 62.715 63.100 0.049 0.000 0.786 417 P CB 0.766 32.495 31.700 0.049 0.000 0.927 418 Q N 0.322 120.161 119.800 0.065 0.000 2.297 418 Q HA 0.350 4.688 4.340 -0.005 0.000 0.268 418 Q C 0.146 176.203 176.000 0.094 0.000 1.045 418 Q CA -0.548 55.303 55.803 0.082 0.000 0.861 418 Q CB 1.349 30.133 28.738 0.077 0.000 1.344 418 Q HN 0.507 nan 8.270 nan 0.000 0.452 419 T N -1.044 113.583 114.554 0.121 0.000 2.918 419 T HA 0.335 4.682 4.350 -0.005 0.000 0.302 419 T C -2.242 172.537 174.700 0.133 0.000 1.045 419 T CA -1.288 60.899 62.100 0.144 0.000 1.114 419 T CB 0.019 69.000 68.868 0.189 0.000 0.965 419 T HN 0.215 nan 8.240 nan 0.000 0.540 420 P HA 0.148 nan 4.420 nan 0.000 0.269 420 P C 1.028 178.379 177.300 0.086 0.000 1.217 420 P CA -0.321 62.816 63.100 0.062 0.000 0.783 420 P CB 0.312 32.017 31.700 0.008 0.000 0.898 421 T N -3.264 111.308 114.554 0.030 0.000 3.054 421 T HA 0.164 4.511 4.350 -0.005 0.000 0.255 421 T C 0.320 174.997 174.700 -0.037 0.000 1.035 421 T CA 0.021 62.177 62.100 0.093 0.000 0.941 421 T CB -0.049 68.878 68.868 0.098 0.000 1.026 421 T HN 0.233 nan 8.240 nan 0.000 0.533 422 Q N 0.280 119.885 119.800 -0.325 0.000 2.389 422 Q HA 0.435 4.772 4.340 -0.005 0.000 0.277 422 Q C 0.345 175.860 176.000 -0.809 0.000 1.082 422 Q CA -0.713 54.824 55.803 -0.443 0.000 0.810 422 Q CB 2.501 31.126 28.738 -0.188 0.000 1.374 422 Q HN 0.123 nan 8.270 nan 0.000 0.422 423 L N 2.463 123.231 121.223 -0.758 0.000 2.042 423 L HA -0.256 4.081 4.340 -0.005 0.000 0.210 423 L C 2.033 178.765 176.870 -0.229 0.000 1.076 423 L CA 2.842 57.408 54.840 -0.457 0.000 0.749 423 L CB -0.613 41.401 42.059 -0.074 0.000 0.893 423 L HN 0.825 nan 8.230 nan 0.000 0.432 424 S N -1.678 113.921 115.700 -0.169 0.000 2.382 424 S HA -0.191 4.276 4.470 -0.005 0.000 0.228 424 S C 1.730 176.276 174.600 -0.089 0.000 1.027 424 S CA 1.146 59.287 58.200 -0.098 0.000 0.991 424 S CB -0.786 62.370 63.200 -0.072 0.000 0.823 424 S HN 0.523 nan 8.310 nan 0.000 0.469 425 D N 1.822 122.150 120.400 -0.121 0.000 2.097 425 D HA -0.084 4.554 4.640 -0.005 0.000 0.195 425 D C 2.362 178.626 176.300 -0.061 0.000 0.989 425 D CA 1.654 55.605 54.000 -0.083 0.000 0.827 425 D CB -0.749 39.999 40.800 -0.088 0.000 0.966 425 D HN 0.518 nan 8.370 nan 0.000 0.456 426 V N -0.338 119.516 119.914 -0.099 0.000 2.515 426 V HA -0.148 3.969 4.120 -0.005 0.000 0.250 426 V C 2.135 178.240 176.094 0.018 0.000 1.058 426 V CA 0.958 63.250 62.300 -0.014 0.000 1.064 426 V CB -0.470 31.377 31.823 0.040 0.000 0.675 426 V HN 0.023 nan 8.190 nan 0.000 0.461 427 I N 1.169 121.736 120.570 -0.005 0.000 2.315 427 I HA -0.130 4.037 4.170 -0.005 0.000 0.248 427 I C 2.386 178.519 176.117 0.027 0.000 1.117 427 I CA 1.832 63.142 61.300 0.017 0.000 1.404 427 I CB -1.361 36.637 38.000 -0.002 0.000 1.071 427 I HN 0.355 nan 8.210 nan 0.000 0.419 428 D N 0.787 121.194 120.400 0.013 0.000 2.117 428 D HA -0.159 4.478 4.640 -0.005 0.000 0.197 428 D C 2.283 178.612 176.300 0.049 0.000 0.987 428 D CA 0.987 55.002 54.000 0.025 0.000 0.829 428 D CB -0.186 40.620 40.800 0.010 0.000 0.961 428 D HN 0.214 nan 8.370 nan 0.000 0.460 429 R N 0.242 120.771 120.500 0.048 0.000 2.115 429 R HA -0.050 4.287 4.340 -0.005 0.000 0.230 429 R C 2.324 178.691 176.300 0.112 0.000 1.111 429 R CA 0.194 56.335 56.100 0.068 0.000 0.976 429 R CB -0.960 29.374 30.300 0.057 0.000 0.870 429 R HN 0.253 nan 8.270 nan 0.000 0.445 430 L N 1.610 122.900 121.223 0.111 0.000 2.046 430 L HA -0.116 4.221 4.340 -0.005 0.000 0.208 430 L C 2.282 179.277 176.870 0.207 0.000 1.077 430 L CA 1.849 56.773 54.840 0.140 0.000 0.747 430 L CB -0.499 41.599 42.059 0.065 0.000 0.896 430 L HN 0.170 nan 8.230 nan 0.000 0.432 431 E N -0.605 119.686 120.200 0.152 0.000 2.085 431 E HA -0.250 4.097 4.350 -0.005 0.000 0.194 431 E C 1.977 178.735 176.600 0.263 0.000 0.994 431 E CA 1.238 57.749 56.400 0.185 0.000 0.801 431 E CB -0.168 29.591 29.700 0.098 0.000 0.743 431 E HN 0.640 nan 8.360 nan 0.000 0.453 432 A N 0.251 123.169 122.820 0.164 0.000 2.072 432 A HA -0.058 4.259 4.320 -0.005 0.000 0.216 432 A C 0.656 178.283 177.584 0.072 0.000 1.156 432 A CA 1.102 53.200 52.037 0.102 0.000 0.701 432 A CB 0.223 19.264 19.000 0.068 0.000 0.816 432 A HN 0.303 nan 8.150 nan 0.000 0.458 433 D N -1.088 119.388 120.400 0.126 0.000 2.472 433 D HA 0.137 4.775 4.640 -0.005 0.000 0.248 433 D C 0.075 176.502 176.300 0.212 0.000 1.271 433 D CA -0.425 53.646 54.000 0.119 0.000 0.888 433 D CB 0.023 40.916 40.800 0.155 0.000 1.337 433 D HN 0.432 nan 8.370 nan 0.000 0.526 434 H N 1.477 120.592 119.070 0.075 0.000 2.916 434 H HA 0.195 4.749 4.556 -0.004 0.000 0.262 434 H C 1.128 176.341 175.328 -0.192 0.000 1.178 434 H CA -0.099 55.880 56.048 -0.116 0.000 1.090 434 H CB 0.309 29.995 29.762 -0.127 0.000 1.657 434 H HN 0.332 nan 8.280 nan 0.000 0.601 435 E N 2.897 122.991 120.200 -0.177 0.000 2.070 435 E HA -0.271 4.076 4.350 -0.005 0.000 0.197 435 E C 1.972 178.530 176.600 -0.069 0.000 1.004 435 E CA 2.260 58.599 56.400 -0.101 0.000 0.805 435 E CB -0.841 28.841 29.700 -0.030 0.000 0.744 435 E HN 0.711 nan 8.360 nan 0.000 0.451 436 Y N -0.383 119.815 120.300 -0.171 0.000 2.403 436 Y HA -0.008 4.539 4.550 -0.005 0.000 0.291 436 Y C 1.845 177.613 175.900 -0.220 0.000 1.143 436 Y CA 0.981 58.947 58.100 -0.224 0.000 1.257 436 Y CB -0.460 37.719 38.460 -0.468 0.000 0.984 436 Y HN 0.032 nan 8.280 nan 0.000 0.550 437 L N 0.710 121.409 121.223 -0.875 0.000 2.341 437 L HA -0.046 4.291 4.340 -0.005 0.000 0.214 437 L C 2.367 179.082 176.870 -0.258 0.000 1.115 437 L CA 1.342 55.741 54.840 -0.735 0.000 0.820 437 L CB -0.527 40.847 42.059 -1.141 0.000 0.944 437 L HN 0.451 nan 8.230 nan 0.000 0.452 438 T N -4.337 110.101 114.554 -0.193 0.000 3.081 438 T HA 0.047 4.395 4.350 -0.005 0.000 0.255 438 T C 0.794 175.407 174.700 -0.145 0.000 1.113 438 T CA -0.260 61.785 62.100 -0.093 0.000 1.082 438 T CB -0.153 68.700 68.868 -0.024 0.000 0.939 438 T HN 0.024 nan 8.240 nan 0.000 0.506 439 E N 1.764 121.842 120.200 -0.204 0.000 2.608 439 E HA 0.236 4.583 4.350 -0.005 0.000 0.259 439 E C 1.458 177.739 176.600 -0.531 0.000 0.951 439 E CA 1.082 57.319 56.400 -0.272 0.000 0.945 439 E CB 0.048 29.603 29.700 -0.242 0.000 0.916 439 E HN 0.605 nan 8.360 nan 0.000 0.477 440 G N 2.877 111.504 108.800 -0.288 0.000 2.166 440 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.260 440 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.260 440 G C 0.925 175.739 174.900 -0.144 0.000 0.986 440 G CA 0.624 45.617 45.100 -0.178 0.000 0.683 440 G HN 1.229 nan 8.290 nan 0.000 0.527 441 G N -2.175 106.541 108.800 -0.140 0.000 2.225 441 G HA2 -0.156 3.801 3.960 -0.005 0.000 0.267 441 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.267 441 G C 1.327 176.146 174.900 -0.135 0.000 1.024 441 G CA 1.154 46.194 45.100 -0.100 0.000 0.784 441 G HN 1.462 nan 8.290 nan 0.000 0.507 442 V N -0.956 118.844 119.914 -0.190 0.000 2.229 442 V HA 0.114 4.232 4.120 -0.005 0.000 0.243 442 V C 1.597 177.504 176.094 -0.311 0.000 1.042 442 V CA 1.808 63.973 62.300 -0.225 0.000 1.000 442 V CB -0.454 31.246 31.823 -0.206 0.000 0.637 442 V HN 0.345 nan 8.190 nan 0.000 0.446 443 F N 0.320 120.114 119.950 -0.260 0.000 2.397 443 F HA 0.474 4.998 4.527 -0.005 0.000 0.331 443 F C 0.713 176.409 175.800 -0.174 0.000 1.090 443 F CA -0.513 57.340 58.000 -0.244 0.000 1.065 443 F CB 1.242 40.060 39.000 -0.304 0.000 1.184 443 F HN 0.048 nan 8.300 nan 0.000 0.499 444 T N -1.461 113.111 114.554 0.030 0.000 2.925 444 T HA 0.265 4.612 4.350 -0.005 0.000 0.285 444 T C 0.824 175.546 174.700 0.036 0.000 1.021 444 T CA -0.945 61.163 62.100 0.014 0.000 1.042 444 T CB 1.270 70.128 68.868 -0.017 0.000 1.037 444 T HN 0.450 nan 8.240 nan 0.000 0.481 445 N N 1.289 120.013 118.700 0.040 0.000 2.094 445 N HA -0.168 4.569 4.740 -0.005 0.000 0.191 445 N C 1.468 176.983 175.510 0.007 0.000 1.023 445 N CA 1.891 54.961 53.050 0.034 0.000 0.857 445 N CB -0.597 37.937 38.487 0.078 0.000 1.013 445 N HN 0.944 nan 8.380 nan 0.000 0.426 446 D N 0.605 121.018 120.400 0.022 0.000 2.106 446 D HA -0.169 4.468 4.640 -0.005 0.000 0.191 446 D C 2.055 178.376 176.300 0.035 0.000 0.997 446 D CA 0.907 54.923 54.000 0.026 0.000 0.834 446 D CB -0.287 40.532 40.800 0.031 0.000 0.956 446 D HN 0.149 nan 8.370 nan 0.000 0.448 447 L N 0.059 121.304 121.223 0.037 0.000 2.017 447 L HA -0.024 4.314 4.340 -0.005 0.000 0.208 447 L C 2.317 179.273 176.870 0.144 0.000 1.073 447 L CA 1.512 56.398 54.840 0.077 0.000 0.745 447 L CB -0.515 41.569 42.059 0.042 0.000 0.894 447 L HN 0.237 nan 8.230 nan 0.000 0.432 448 I N -0.421 120.200 120.570 0.086 0.000 2.226 448 I HA -0.302 3.865 4.170 -0.005 0.000 0.245 448 I C 2.393 178.538 176.117 0.047 0.000 1.100 448 I CA 1.549 62.878 61.300 0.048 0.000 1.374 448 I CB -0.296 37.586 38.000 -0.198 0.000 1.057 448 I HN 0.351 nan 8.210 nan 0.000 0.413 449 E N -0.001 120.197 120.200 -0.004 0.000 2.110 449 E HA -0.177 4.170 4.350 -0.005 0.000 0.193 449 E C 2.126 178.768 176.600 0.069 0.000 0.988 449 E CA 1.790 58.198 56.400 0.012 0.000 0.804 449 E CB -0.073 29.628 29.700 0.002 0.000 0.745 449 E HN 0.442 nan 8.360 nan 0.000 0.458 450 T N 0.598 115.210 114.554 0.096 0.000 2.684 450 T HA -0.201 4.146 4.350 -0.005 0.000 0.267 450 T C 1.254 176.067 174.700 0.189 0.000 1.036 450 T CA 1.041 63.209 62.100 0.113 0.000 1.148 450 T CB -0.348 68.582 68.868 0.102 0.000 0.863 450 T HN 0.417 nan 8.240 nan 0.000 0.436 451 W N 1.579 122.903 121.300 0.040 0.000 2.358 451 W HA -0.088 4.570 4.660 -0.004 0.000 0.303 451 W C 1.840 178.384 176.519 0.041 0.000 1.208 451 W CA 0.908 58.278 57.345 0.042 0.000 1.274 451 W CB -0.492 28.994 29.460 0.043 0.000 1.138 451 W HN 0.254 nan 8.180 nan 0.000 0.515 452 I N 0.218 120.903 120.570 0.191 0.000 2.252 452 I HA -0.319 3.849 4.170 -0.005 0.000 0.245 452 I C 2.762 178.889 176.117 0.017 0.000 1.102 452 I CA 1.420 62.764 61.300 0.073 0.000 1.385 452 I CB -0.801 37.235 38.000 0.059 0.000 1.064 452 I HN -0.198 nan 8.210 nan 0.000 0.414 453 S N 0.381 116.104 115.700 0.039 0.000 2.353 453 S HA -0.217 4.250 4.470 -0.005 0.000 0.222 453 S C 1.944 176.545 174.600 0.003 0.000 1.035 453 S CA 1.552 59.762 58.200 0.016 0.000 1.025 453 S CB -0.399 62.817 63.200 0.026 0.000 0.902 453 S HN 0.406 nan 8.310 nan 0.000 0.440 454 F N 2.462 122.331 119.950 -0.134 0.000 2.095 454 F HA -0.170 4.354 4.527 -0.005 0.000 0.298 454 F C 2.216 177.883 175.800 -0.222 0.000 1.104 454 F CA 1.566 59.459 58.000 -0.177 0.000 1.232 454 F CB -0.122 38.744 39.000 -0.224 0.000 0.987 454 F HN 0.037 nan 8.300 nan 0.000 0.475 455 K N 0.227 120.573 120.400 -0.090 0.000 2.097 455 K HA -0.106 4.211 4.320 -0.005 0.000 0.205 455 K C 2.218 178.726 176.600 -0.154 0.000 1.050 455 K CA 1.226 57.411 56.287 -0.169 0.000 0.938 455 K CB -0.465 31.905 32.500 -0.217 0.000 0.718 455 K HN 0.347 nan 8.250 nan 0.000 0.442 456 R N 0.857 121.286 120.500 -0.118 0.000 2.062 456 R HA -0.079 4.258 4.340 -0.005 0.000 0.229 456 R C 2.173 178.401 176.300 -0.120 0.000 1.128 456 R CA 1.378 57.420 56.100 -0.096 0.000 0.960 456 R CB -0.008 30.255 30.300 -0.062 0.000 0.855 456 R HN 0.275 nan 8.270 nan 0.000 0.432 457 E N -0.421 119.688 120.200 -0.152 0.000 2.170 457 E HA -0.035 4.313 4.350 -0.005 0.000 0.191 457 E C 1.171 177.638 176.600 -0.222 0.000 0.981 457 E CA 0.834 57.138 56.400 -0.160 0.000 0.830 457 E CB 0.192 29.806 29.700 -0.142 0.000 0.775 457 E HN 0.409 nan 8.360 nan 0.000 0.470 458 N N -0.454 118.033 118.700 -0.355 0.000 2.322 458 N HA 0.031 4.768 4.740 -0.005 0.000 0.181 458 N C 1.072 176.401 175.510 -0.302 0.000 1.088 458 N CA 0.307 53.105 53.050 -0.420 0.000 0.885 458 N CB 0.546 38.539 38.487 -0.823 0.000 1.013 458 N HN 0.052 nan 8.380 nan 0.000 0.472 459 E N 0.334 120.390 120.200 -0.241 0.000 3.100 459 E HA 0.197 4.544 4.350 -0.005 0.000 0.191 459 E C 1.466 178.004 176.600 -0.103 0.000 1.097 459 E CA -0.166 56.140 56.400 -0.155 0.000 1.339 459 E CB 0.314 29.935 29.700 -0.132 0.000 1.330 459 E HN 0.026 nan 8.360 nan 0.000 0.511 460 I N 2.116 122.629 120.570 -0.095 0.000 2.099 460 I HA -0.264 3.903 4.170 -0.005 0.000 0.239 460 I C 2.715 178.797 176.117 -0.058 0.000 1.066 460 I CA 1.360 62.620 61.300 -0.066 0.000 1.324 460 I CB -0.095 37.865 38.000 -0.066 0.000 1.037 460 I HN 0.165 nan 8.210 nan 0.000 0.401 461 E N 1.019 121.177 120.200 -0.069 0.000 2.047 461 E HA -0.178 4.169 4.350 -0.005 0.000 0.191 461 E C -0.404 176.167 176.600 -0.049 0.000 0.987 461 E CA 1.494 57.861 56.400 -0.055 0.000 0.799 461 E CB -1.067 28.597 29.700 -0.060 0.000 0.752 461 E HN 0.271 nan 8.360 nan 0.000 0.449 462 P HA -0.119 nan 4.420 nan 0.000 0.218 462 P C 1.656 178.933 177.300 -0.038 0.000 1.148 462 P CA 0.962 64.029 63.100 -0.055 0.000 0.822 462 P CB 0.044 31.697 31.700 -0.079 0.000 0.784 463 V N -0.562 119.328 119.914 -0.040 0.000 2.323 463 V HA -0.218 3.899 4.120 -0.005 0.000 0.244 463 V C 2.141 178.239 176.094 0.007 0.000 1.041 463 V CA 1.979 64.267 62.300 -0.020 0.000 1.025 463 V CB -1.438 30.373 31.823 -0.021 0.000 0.656 463 V HN 0.094 nan 8.190 nan 0.000 0.451 464 N N 0.362 119.062 118.700 -0.000 0.000 2.137 464 N HA -0.180 4.557 4.740 -0.005 0.000 0.190 464 N C 1.634 177.155 175.510 0.018 0.000 1.017 464 N CA 1.898 54.954 53.050 0.010 0.000 0.859 464 N CB -0.249 38.234 38.487 -0.006 0.000 1.002 464 N HN 0.714 nan 8.380 nan 0.000 0.428 465 I N -2.588 117.988 120.570 0.010 0.000 3.428 465 I HA 0.111 4.278 4.170 -0.005 0.000 0.286 465 I C -0.196 175.943 176.117 0.036 0.000 1.287 465 I CA 0.324 61.634 61.300 0.016 0.000 1.396 465 I CB 0.101 38.103 38.000 0.003 0.000 1.062 465 I HN -0.093 nan 8.210 nan 0.000 0.471 466 R N 2.654 123.181 120.500 0.045 0.000 2.229 466 R HA 0.453 4.791 4.340 -0.005 0.000 0.332 466 R C -2.342 174.028 176.300 0.116 0.000 0.989 466 R CA -1.810 54.330 56.100 0.068 0.000 0.842 466 R CB 0.569 30.894 30.300 0.041 0.000 1.119 466 R HN 0.042 nan 8.270 nan 0.000 0.456 467 P HA -0.115 nan 4.420 nan 0.000 0.264 467 P C -0.791 176.693 177.300 0.307 0.000 1.183 467 P CA 0.305 63.554 63.100 0.249 0.000 0.763 467 P CB 0.430 32.345 31.700 0.357 0.000 0.807 468 H N 5.044 124.244 119.070 0.218 0.000 2.502 468 H HA 0.162 4.715 4.556 -0.004 0.000 0.327 468 H C -1.661 173.849 175.328 0.304 0.000 1.099 468 H CA -2.111 54.059 56.048 0.204 0.000 1.323 468 H CB 1.095 30.948 29.762 0.153 0.000 1.450 468 H HN 0.225 nan 8.280 nan 0.000 0.502 469 P HA -0.209 nan 4.420 nan 0.000 0.217 469 P C 1.053 178.646 177.300 0.487 0.000 1.151 469 P CA 1.294 64.592 63.100 0.330 0.000 0.849 469 P CB -0.138 31.636 31.700 0.122 0.000 0.787 470 Y N 0.642 121.241 120.300 0.498 0.000 2.439 470 Y HA -0.111 4.436 4.550 -0.005 0.000 0.292 470 Y C 1.980 177.918 175.900 0.064 0.000 1.130 470 Y CA 1.186 59.396 58.100 0.183 0.000 1.254 470 Y CB -0.487 37.974 38.460 0.000 0.000 1.000 470 Y HN 0.044 nan 8.280 nan 0.000 0.554 471 E N -0.968 119.347 120.200 0.192 0.000 2.204 471 E HA -0.199 4.148 4.350 -0.005 0.000 0.195 471 E C 1.695 178.233 176.600 -0.103 0.000 0.990 471 E CA 1.212 57.624 56.400 0.020 0.000 0.821 471 E CB -0.309 29.497 29.700 0.176 0.000 0.750 471 E HN 0.489 nan 8.360 nan 0.000 0.477 472 F N 0.721 120.688 119.950 0.028 0.000 2.206 472 F HA -0.095 4.430 4.527 -0.004 0.000 0.298 472 F C 2.441 178.199 175.800 -0.070 0.000 1.090 472 F CA 0.796 58.826 58.000 0.050 0.000 1.323 472 F CB -0.269 38.769 39.000 0.063 0.000 1.028 472 F HN 0.013 nan 8.300 nan 0.000 0.492 473 A N 0.138 122.913 122.820 -0.074 0.000 1.902 473 A HA -0.136 4.181 4.320 -0.005 0.000 0.217 473 A C 2.176 179.533 177.584 -0.378 0.000 1.181 473 A CA 1.466 53.337 52.037 -0.276 0.000 0.623 473 A CB -0.970 17.704 19.000 -0.543 0.000 0.818 473 A HN 0.406 nan 8.150 nan 0.000 0.443 474 L N -2.854 118.005 121.223 -0.606 0.000 2.209 474 L HA -0.047 4.290 4.340 -0.005 0.000 0.207 474 L C 1.694 178.231 176.870 -0.556 0.000 1.094 474 L CA 0.956 55.324 54.840 -0.787 0.000 0.790 474 L CB -0.071 41.133 42.059 -1.425 0.000 0.932 474 L HN 0.526 nan 8.230 nan 0.000 0.447 475 Y N -4.233 116.008 120.300 -0.097 0.000 2.448 475 Y HA 0.064 4.611 4.550 -0.004 0.000 0.257 475 Y C 1.720 177.573 175.900 -0.079 0.000 1.089 475 Y CA -1.330 56.709 58.100 -0.102 0.000 1.245 475 Y CB -0.619 37.747 38.460 -0.157 0.000 1.282 475 Y HN -0.040 nan 8.280 nan 0.000 0.529 476 Y N 2.736 123.032 120.300 -0.008 0.000 2.193 476 Y HA -0.250 4.298 4.550 -0.003 0.000 0.285 476 Y C 1.509 177.422 175.900 0.023 0.000 1.166 476 Y CA 2.206 60.312 58.100 0.011 0.000 1.181 476 Y CB 0.087 38.603 38.460 0.093 0.000 0.976 476 Y HN 0.228 nan 8.280 nan 0.000 0.520 477 D N -0.128 120.344 120.400 0.119 0.000 2.463 477 D HA 0.071 4.708 4.640 -0.005 0.000 0.224 477 D C 0.478 176.785 176.300 0.012 0.000 1.174 477 D CA 0.361 54.397 54.000 0.061 0.000 0.829 477 D CB -1.233 39.647 40.800 0.134 0.000 0.993 477 D HN 0.202 nan 8.370 nan 0.000 0.497 478 V N 0.000 119.913 119.914 -0.001 0.000 2.409 478 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 478 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 478 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556