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_I 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 0.000 176.552 176.600 -0.080 0.000 0.988 4 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 4 K CB 0.000 32.445 32.500 -0.091 0.000 1.064 5 T N -1.193 113.293 114.554 -0.114 0.000 2.950 5 T HA 0.428 4.776 4.350 -0.004 0.000 0.288 5 T C -2.139 172.367 174.700 -0.322 0.000 1.035 5 T CA -2.097 59.899 62.100 -0.172 0.000 1.028 5 T CB 1.727 70.512 68.868 -0.137 0.000 1.109 5 T HN 0.083 nan 8.240 nan 0.000 0.514 6 P HA -0.135 nan 4.420 nan 0.000 0.216 6 P C 1.158 178.030 177.300 -0.714 0.000 1.154 6 P CA 1.189 63.618 63.100 -1.118 0.000 0.865 6 P CB 0.006 30.960 31.700 -1.243 0.000 0.789 7 D N -0.823 119.421 120.400 -0.260 0.000 2.144 7 D HA -0.154 4.484 4.640 -0.004 0.000 0.199 7 D C 1.483 177.761 176.300 -0.037 0.000 0.984 7 D CA 1.065 55.065 54.000 -0.000 0.000 0.834 7 D CB -0.580 40.233 40.800 0.022 0.000 0.955 7 D HN 0.201 nan 8.370 nan 0.000 0.465 8 D N 0.517 120.856 120.400 -0.102 0.000 2.133 8 D HA -0.128 4.510 4.640 -0.004 0.000 0.195 8 D C 2.306 178.563 176.300 -0.070 0.000 0.997 8 D CA 0.606 54.562 54.000 -0.073 0.000 0.840 8 D CB -0.220 40.528 40.800 -0.086 0.000 0.947 8 D HN 0.122 nan 8.370 nan 0.000 0.452 9 V N 0.754 120.571 119.914 -0.162 0.000 2.358 9 V HA -0.213 3.905 4.120 -0.004 0.000 0.246 9 V C 2.219 178.312 176.094 -0.002 0.000 1.047 9 V CA 1.216 63.450 62.300 -0.109 0.000 1.035 9 V CB -0.609 31.156 31.823 -0.097 0.000 0.658 9 V HN 0.026 nan 8.190 nan 0.000 0.452 10 F N 0.733 120.760 119.950 0.128 0.000 2.171 10 F HA -0.107 4.418 4.527 -0.004 0.000 0.300 10 F C 2.359 178.204 175.800 0.075 0.000 1.090 10 F CA 1.613 59.689 58.000 0.127 0.000 1.293 10 F CB -0.700 38.322 39.000 0.037 0.000 1.013 10 F HN 0.084 nan 8.300 nan 0.000 0.486 11 K N 0.449 120.967 120.400 0.197 0.000 2.025 11 K HA -0.185 4.133 4.320 -0.004 0.000 0.207 11 K C 2.170 178.818 176.600 0.079 0.000 1.049 11 K CA 1.125 57.477 56.287 0.110 0.000 0.933 11 K CB -0.464 32.072 32.500 0.060 0.000 0.714 11 K HN 0.204 nan 8.250 nan 0.000 0.438 12 L N 1.258 122.516 121.223 0.059 0.000 2.012 12 L HA -0.143 4.195 4.340 -0.004 0.000 0.210 12 L C 2.256 179.158 176.870 0.054 0.000 1.073 12 L CA 2.183 57.044 54.840 0.035 0.000 0.748 12 L CB -0.814 41.249 42.059 0.007 0.000 0.891 12 L HN 0.251 nan 8.230 nan 0.000 0.431 13 A N -0.736 122.146 122.820 0.102 0.000 1.892 13 A HA -0.306 4.012 4.320 -0.004 0.000 0.218 13 A C 2.491 180.133 177.584 0.096 0.000 1.188 13 A CA 2.300 54.408 52.037 0.117 0.000 0.631 13 A CB -0.663 18.483 19.000 0.242 0.000 0.822 13 A HN 0.511 nan 8.150 nan 0.000 0.447 14 K N -0.912 119.554 120.400 0.111 0.000 2.031 14 K HA -0.150 4.167 4.320 -0.004 0.000 0.205 14 K C 1.536 178.161 176.600 0.043 0.000 1.049 14 K CA 1.428 57.759 56.287 0.074 0.000 0.939 14 K CB -0.182 32.364 32.500 0.076 0.000 0.717 14 K HN 0.376 nan 8.250 nan 0.000 0.438 15 D N 0.921 121.344 120.400 0.039 0.000 2.123 15 D HA -0.152 4.486 4.640 -0.004 0.000 0.196 15 D C 1.505 177.813 176.300 0.012 0.000 0.992 15 D CA 1.121 55.133 54.000 0.021 0.000 0.833 15 D CB -0.012 40.798 40.800 0.017 0.000 0.954 15 D HN 0.217 nan 8.370 nan 0.000 0.455 16 E N 0.238 120.445 120.200 0.013 0.000 2.502 16 E HA 0.004 4.351 4.350 -0.004 0.000 0.194 16 E C 0.130 176.729 176.600 -0.002 0.000 1.062 16 E CA 0.000 56.401 56.400 0.001 0.000 0.867 16 E CB 0.213 29.910 29.700 -0.004 0.000 0.888 16 E HN 0.277 nan 8.360 nan 0.000 0.510 17 K N 0.240 120.643 120.400 0.004 0.000 3.150 17 K HA -0.146 4.172 4.320 -0.004 0.000 0.267 17 K C -0.452 176.134 176.600 -0.023 0.000 1.028 17 K CA 0.035 56.318 56.287 -0.006 0.000 0.753 17 K CB -1.568 30.926 32.500 -0.011 0.000 1.288 17 K HN -0.060 nan 8.250 nan 0.000 0.473 18 V N 1.162 121.067 119.914 -0.014 0.000 2.673 18 V HA -0.089 4.029 4.120 -0.004 0.000 0.303 18 V C 1.747 177.789 176.094 -0.086 0.000 1.046 18 V CA 0.846 63.125 62.300 -0.035 0.000 1.126 18 V CB 1.411 33.227 31.823 -0.012 0.000 0.934 18 V HN 0.428 nan 8.190 nan 0.000 0.487 19 E N 2.864 122.957 120.200 -0.177 0.000 2.251 19 E HA 0.093 4.441 4.350 -0.004 0.000 0.194 19 E C -0.597 175.633 176.600 -0.616 0.000 0.964 19 E CA 0.275 56.417 56.400 -0.429 0.000 0.868 19 E CB 0.471 29.830 29.700 -0.569 0.000 0.828 19 E HN 0.704 nan 8.360 nan 0.000 0.481 20 Y N -0.898 119.408 120.300 0.009 0.000 2.545 20 Y HA 0.448 4.996 4.550 -0.004 0.000 0.348 20 Y C -0.590 175.275 175.900 -0.058 0.000 1.002 20 Y CA -1.162 56.935 58.100 -0.005 0.000 1.039 20 Y CB 1.901 40.364 38.460 0.005 0.000 1.271 20 Y HN -0.338 nan 8.280 nan 0.000 0.467 21 V N 1.734 121.704 119.914 0.094 0.000 2.448 21 V HA 0.299 4.417 4.120 -0.004 0.000 0.295 21 V C -1.054 174.978 176.094 -0.104 0.000 1.025 21 V CA -0.805 61.432 62.300 -0.105 0.000 0.859 21 V CB 1.747 33.377 31.823 -0.321 0.000 0.988 21 V HN 0.693 nan 8.190 nan 0.000 0.431 22 D N 3.257 123.580 120.400 -0.129 0.000 2.317 22 D HA 0.401 5.038 4.640 -0.004 0.000 0.234 22 D C -0.477 175.676 176.300 -0.245 0.000 1.112 22 D CA -0.084 53.825 54.000 -0.151 0.000 0.840 22 D CB 1.621 42.376 40.800 -0.076 0.000 1.078 22 D HN 0.279 nan 8.370 nan 0.000 0.486 23 V N 5.820 125.421 119.914 -0.523 0.000 2.372 23 V HA 0.325 4.443 4.120 -0.004 0.000 0.261 23 V C 0.560 176.321 176.094 -0.554 0.000 1.055 23 V CA -0.336 61.475 62.300 -0.815 0.000 0.930 23 V CB 0.280 31.060 31.823 -1.740 0.000 1.031 23 V HN 0.410 nan 8.190 nan 0.000 0.479 24 R N 5.227 125.616 120.500 -0.186 0.000 2.589 24 R HA 0.799 5.136 4.340 -0.004 0.000 0.293 24 R C -0.962 175.378 176.300 0.067 0.000 0.963 24 R CA -0.447 55.574 56.100 -0.132 0.000 0.905 24 R CB 2.058 32.263 30.300 -0.159 0.000 1.144 24 R HN 0.691 nan 8.270 nan 0.000 0.459 25 F N -1.635 118.248 119.950 -0.111 0.000 2.631 25 F HA 0.501 5.026 4.527 -0.003 0.000 0.308 25 F C -0.853 174.911 175.800 -0.060 0.000 1.097 25 F CA -1.403 56.546 58.000 -0.085 0.000 0.952 25 F CB 0.774 39.738 39.000 -0.060 0.000 1.307 25 F HN 0.415 nan 8.300 nan 0.000 0.450 26 C N 3.437 122.746 119.300 0.014 0.000 2.388 26 C HA 0.553 5.011 4.460 -0.004 0.000 0.362 26 C C -0.112 174.919 174.990 0.069 0.000 1.266 26 C CA -0.276 58.732 59.018 -0.015 0.000 2.028 26 C CB -0.335 27.388 27.740 -0.028 0.000 2.440 26 C HN 0.963 nan 8.230 nan 0.000 0.547 27 D N 3.597 124.023 120.400 0.043 0.000 2.451 27 D HA 0.094 4.731 4.640 -0.004 0.000 0.259 27 D C 0.909 177.268 176.300 0.099 0.000 1.201 27 D CA -0.676 53.384 54.000 0.099 0.000 1.028 27 D CB 0.355 41.200 40.800 0.075 0.000 1.095 27 D HN 0.362 nan 8.370 nan 0.000 0.539 28 L N 0.349 121.625 121.223 0.089 0.000 1.976 28 L HA -0.024 4.314 4.340 -0.004 0.000 0.209 28 L C -0.878 176.102 176.870 0.183 0.000 1.071 28 L CA 1.824 56.735 54.840 0.119 0.000 0.746 28 L CB -1.565 40.514 42.059 0.034 0.000 0.890 28 L HN 0.465 nan 8.230 nan 0.000 0.432 29 P HA -0.014 nan 4.420 nan 0.000 0.222 29 P C 0.698 178.094 177.300 0.161 0.000 1.147 29 P CA 1.868 64.991 63.100 0.039 0.000 0.790 29 P CB 0.004 31.675 31.700 -0.050 0.000 0.780 30 G N -1.604 107.271 108.800 0.125 0.000 2.155 30 G HA2 -0.102 3.856 3.960 -0.004 0.000 0.130 30 G HA3 -0.102 3.856 3.960 -0.004 0.000 0.130 30 G C -0.187 174.745 174.900 0.053 0.000 1.027 30 G CA -0.558 44.611 45.100 0.114 0.000 0.705 30 G HN 0.143 nan 8.290 nan 0.000 0.496 31 I N 2.218 122.806 120.570 0.029 0.000 2.353 31 I HA 0.424 4.592 4.170 -0.004 0.000 0.293 31 I C 0.759 176.841 176.117 -0.059 0.000 0.992 31 I CA -0.692 60.600 61.300 -0.014 0.000 1.268 31 I CB 1.164 39.157 38.000 -0.011 0.000 1.387 31 I HN -0.019 nan 8.210 nan 0.000 0.478 32 M N 5.615 125.157 119.600 -0.098 0.000 2.228 32 M HA 0.171 4.649 4.480 -0.004 0.000 0.351 32 M C 0.211 176.344 176.300 -0.278 0.000 1.233 32 M CA 0.049 55.237 55.300 -0.187 0.000 1.129 32 M CB 0.332 32.815 32.600 -0.194 0.000 1.604 32 M HN 0.442 nan 8.290 nan 0.000 0.457 33 Q N 2.470 121.967 119.800 -0.504 0.000 2.241 33 Q HA 0.638 4.976 4.340 -0.004 0.000 0.262 33 Q C -0.638 175.014 176.000 -0.581 0.000 1.014 33 Q CA -0.509 54.930 55.803 -0.607 0.000 0.885 33 Q CB 2.221 30.304 28.738 -1.092 0.000 1.311 33 Q HN 0.901 nan 8.270 nan 0.000 0.461 34 H N -1.705 117.081 119.070 -0.473 0.000 3.042 34 H HA 0.717 5.271 4.556 -0.004 0.000 0.346 34 H C -1.334 173.914 175.328 -0.133 0.000 1.294 34 H CA -0.994 54.843 56.048 -0.351 0.000 1.141 34 H CB 1.134 30.711 29.762 -0.308 0.000 1.872 34 H HN 0.521 nan 8.280 nan 0.000 0.541 35 F N -0.865 118.853 119.950 -0.388 0.000 2.692 35 F HA 0.835 5.359 4.527 -0.004 0.000 0.320 35 F C -1.517 174.099 175.800 -0.306 0.000 1.123 35 F CA -1.020 56.699 58.000 -0.468 0.000 0.961 35 F CB 1.901 40.590 39.000 -0.517 0.000 1.383 35 F HN 0.646 nan 8.300 nan 0.000 0.483 36 T N 2.583 117.120 114.554 -0.030 0.000 2.876 36 T HA 0.706 5.054 4.350 -0.004 0.000 0.289 36 T C -0.634 174.093 174.700 0.046 0.000 1.014 36 T CA -0.549 61.505 62.100 -0.077 0.000 0.986 36 T CB 1.664 70.453 68.868 -0.131 0.000 1.021 36 T HN 0.810 nan 8.240 nan 0.000 0.458 37 I N 0.041 120.646 120.570 0.058 0.000 2.740 37 I HA 0.748 4.916 4.170 -0.004 0.000 0.303 37 I C -2.834 173.429 176.117 0.243 0.000 1.044 37 I CA -3.364 58.026 61.300 0.149 0.000 1.064 37 I CB 2.346 40.449 38.000 0.172 0.000 1.249 37 I HN 0.285 nan 8.210 nan 0.000 0.433 38 P HA 0.079 nan 4.420 nan 0.000 0.271 38 P C 0.473 177.903 177.300 0.218 0.000 1.216 38 P CA -0.054 63.247 63.100 0.335 0.000 0.776 38 P CB 1.304 33.146 31.700 0.237 0.000 0.881 39 A N 3.502 126.403 122.820 0.135 0.000 1.908 39 A HA -0.211 4.107 4.320 -0.004 0.000 0.218 39 A C 2.191 179.892 177.584 0.196 0.000 1.181 39 A CA 2.410 54.533 52.037 0.143 0.000 0.627 39 A CB -1.818 17.214 19.000 0.054 0.000 0.818 39 A HN 0.664 nan 8.150 nan 0.000 0.445 40 S N -0.464 115.310 115.700 0.125 0.000 2.488 40 S HA 0.098 4.565 4.470 -0.004 0.000 0.246 40 S C 1.433 176.109 174.600 0.127 0.000 0.992 40 S CA 1.186 59.450 58.200 0.106 0.000 0.963 40 S CB -0.416 62.824 63.200 0.067 0.000 0.754 40 S HN 1.058 nan 8.310 nan 0.000 0.519 41 A N -0.193 122.734 122.820 0.178 0.000 2.430 41 A HA 0.512 4.830 4.320 -0.004 0.000 0.243 41 A C 0.157 177.896 177.584 0.258 0.000 1.254 41 A CA -0.533 51.609 52.037 0.176 0.000 0.914 41 A CB -0.229 18.869 19.000 0.164 0.000 0.998 41 A HN 0.494 nan 8.150 nan 0.000 0.515 42 F N 2.652 122.689 119.950 0.144 0.000 2.334 42 F HA 0.479 5.004 4.527 -0.003 0.000 0.365 42 F C -0.317 175.652 175.800 0.281 0.000 1.124 42 F CA -1.554 56.581 58.000 0.225 0.000 1.166 42 F CB 0.177 39.321 39.000 0.240 0.000 1.355 42 F HN 0.376 nan 8.300 nan 0.000 0.532 43 D N 2.877 123.212 120.400 -0.108 0.000 2.837 43 D HA 0.286 4.924 4.640 -0.004 0.000 0.294 43 D C 0.659 176.923 176.300 -0.060 0.000 1.158 43 D CA -0.654 53.211 54.000 -0.226 0.000 1.073 43 D CB 0.662 41.366 40.800 -0.159 0.000 1.419 43 D HN 0.178 nan 8.370 nan 0.000 0.584 44 K N -0.324 120.007 120.400 -0.116 0.000 2.097 44 K HA -0.108 4.210 4.320 -0.004 0.000 0.206 44 K C 1.897 178.583 176.600 0.145 0.000 1.049 44 K CA 1.661 58.013 56.287 0.108 0.000 0.933 44 K CB -0.329 32.161 32.500 -0.017 0.000 0.717 44 K HN 0.509 nan 8.250 nan 0.000 0.442 45 S N 0.589 116.325 115.700 0.059 0.000 2.500 45 S HA -0.079 4.389 4.470 -0.004 0.000 0.239 45 S C 1.981 176.627 174.600 0.077 0.000 0.989 45 S CA 0.880 59.116 58.200 0.060 0.000 0.951 45 S CB -0.418 62.802 63.200 0.034 0.000 0.759 45 S HN 0.003 nan 8.310 nan 0.000 0.523 46 V N 0.460 120.420 119.914 0.077 0.000 2.323 46 V HA -0.019 4.099 4.120 -0.004 0.000 0.244 46 V C 2.133 178.208 176.094 -0.031 0.000 1.041 46 V CA 1.632 63.954 62.300 0.037 0.000 1.025 46 V CB -0.974 30.837 31.823 -0.020 0.000 0.656 46 V HN 0.478 nan 8.190 nan 0.000 0.451 47 F N 0.555 120.511 119.950 0.009 0.000 2.186 47 F HA -0.101 4.423 4.527 -0.004 0.000 0.299 47 F C 2.280 178.081 175.800 0.001 0.000 1.090 47 F CA 1.520 59.518 58.000 -0.004 0.000 1.307 47 F CB -0.323 38.662 39.000 -0.026 0.000 1.019 47 F HN 0.213 nan 8.300 nan 0.000 0.489 48 D N -0.260 120.245 120.400 0.176 0.000 2.144 48 D HA -0.085 4.553 4.640 -0.004 0.000 0.207 48 D C 1.512 177.836 176.300 0.040 0.000 0.970 48 D CA 1.363 55.417 54.000 0.090 0.000 0.853 48 D CB -0.325 40.517 40.800 0.070 0.000 1.007 48 D HN 0.243 nan 8.370 nan 0.000 0.469 49 D N -0.407 120.017 120.400 0.040 0.000 2.380 49 D HA 0.256 4.893 4.640 -0.004 0.000 0.212 49 D C 1.381 177.692 176.300 0.018 0.000 1.021 49 D CA 0.829 54.840 54.000 0.018 0.000 0.884 49 D CB 0.798 41.612 40.800 0.023 0.000 1.001 49 D HN 0.251 nan 8.370 nan 0.000 0.506 50 G N 0.349 109.177 108.800 0.047 0.000 2.728 50 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.294 50 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.294 50 G C -1.008 173.953 174.900 0.102 0.000 1.342 50 G CA -0.714 44.437 45.100 0.085 0.000 0.866 50 G HN 0.168 nan 8.290 nan 0.000 0.534 51 L N 0.436 121.736 121.223 0.130 0.000 2.322 51 L HA 0.714 5.052 4.340 -0.004 0.000 0.281 51 L C 0.939 177.857 176.870 0.081 0.000 1.014 51 L CA -0.583 54.326 54.840 0.115 0.000 0.815 51 L CB 1.831 43.971 42.059 0.134 0.000 1.247 51 L HN 1.167 nan 8.230 nan 0.000 0.421 52 A N 3.243 126.096 122.820 0.056 0.000 2.354 52 A HA 0.690 5.008 4.320 -0.004 0.000 0.269 52 A C -1.106 176.514 177.584 0.060 0.000 1.109 52 A CA -0.019 52.026 52.037 0.013 0.000 0.800 52 A CB 0.513 19.497 19.000 -0.028 0.000 1.045 52 A HN 0.524 nan 8.150 nan 0.000 0.489 53 F N 0.743 120.561 119.950 -0.219 0.000 2.628 53 F HA 0.353 4.878 4.527 -0.004 0.000 0.309 53 F C -0.477 175.155 175.800 -0.281 0.000 1.108 53 F CA -1.014 56.790 58.000 -0.326 0.000 0.971 53 F CB 1.573 40.321 39.000 -0.420 0.000 1.279 53 F HN 0.724 nan 8.300 nan 0.000 0.441 54 D N 2.403 122.233 120.400 -0.951 0.000 2.586 54 D HA 0.233 4.871 4.640 -0.004 0.000 0.234 54 D C 1.160 177.166 176.300 -0.489 0.000 1.132 54 D CA 1.433 55.031 54.000 -0.671 0.000 0.860 54 D CB 1.118 41.482 40.800 -0.727 0.000 1.159 54 D HN 0.755 nan 8.370 nan 0.000 0.490 55 G N 2.136 110.735 108.800 -0.334 0.000 2.985 55 G HA2 -0.096 3.862 3.960 -0.004 0.000 0.209 55 G HA3 -0.096 3.862 3.960 -0.004 0.000 0.209 55 G C 1.223 175.938 174.900 -0.310 0.000 1.165 55 G CA 0.243 45.162 45.100 -0.301 0.000 0.776 55 G HN 0.484 nan 8.290 nan 0.000 0.541 56 S N -0.081 115.452 115.700 -0.279 0.000 2.486 56 S HA 0.032 4.500 4.470 -0.004 0.000 0.220 56 S C 2.448 176.931 174.600 -0.195 0.000 1.011 56 S CA 1.194 59.234 58.200 -0.267 0.000 0.921 56 S CB 0.007 63.093 63.200 -0.190 0.000 0.785 56 S HN 0.254 nan 8.310 nan 0.000 0.517 57 S N 1.515 117.112 115.700 -0.172 0.000 2.377 57 S HA 0.174 4.642 4.470 -0.004 0.000 0.223 57 S C 1.669 176.365 174.600 0.159 0.000 1.030 57 S CA 0.829 59.019 58.200 -0.017 0.000 0.970 57 S CB -0.315 62.813 63.200 -0.121 0.000 0.830 57 S HN 0.495 nan 8.310 nan 0.000 0.473 58 I N 1.227 121.824 120.570 0.045 0.000 2.394 58 I HA -0.101 4.067 4.170 -0.004 0.000 0.251 58 I C 2.505 178.636 176.117 0.023 0.000 1.136 58 I CA 1.036 62.314 61.300 -0.037 0.000 1.425 58 I CB -0.135 37.689 38.000 -0.294 0.000 1.079 58 I HN 0.168 nan 8.210 nan 0.000 0.425 59 R N 0.206 120.625 120.500 -0.135 0.000 2.210 59 R HA 0.095 4.433 4.340 -0.004 0.000 0.203 59 R C 1.673 177.913 176.300 -0.100 0.000 1.010 59 R CA 0.781 56.761 56.100 -0.201 0.000 1.008 59 R CB 0.122 30.043 30.300 -0.632 0.000 0.923 59 R HN 0.470 nan 8.270 nan 0.000 0.469 60 G N 0.903 109.676 108.800 -0.044 0.000 2.225 60 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.254 60 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.254 60 G C 0.122 175.118 174.900 0.160 0.000 0.988 60 G CA 0.565 45.725 45.100 0.101 0.000 0.625 60 G HN 0.384 nan 8.290 nan 0.000 0.527 61 F N -0.622 119.386 119.950 0.096 0.000 2.611 61 F HA 0.938 5.463 4.527 -0.004 0.000 0.324 61 F C -0.026 175.804 175.800 0.050 0.000 1.061 61 F CA -1.693 56.355 58.000 0.081 0.000 0.954 61 F CB 0.889 39.947 39.000 0.096 0.000 1.301 61 F HN 0.069 nan 8.300 nan 0.000 0.482 68 D N 2.382 122.674 120.400 -0.179 0.000 2.350 68 D HA 0.606 5.244 4.640 -0.004 0.000 0.249 68 D C -0.372 175.758 176.300 -0.284 0.000 1.119 68 D CA 0.468 54.327 54.000 -0.234 0.000 0.886 68 D CB 0.660 41.335 40.800 -0.209 0.000 1.195 68 D HN 0.239 nan 8.370 nan 0.000 0.437 69 M N 2.064 121.512 119.600 -0.254 0.000 2.602 69 M HA 0.435 4.913 4.480 -0.004 0.000 0.312 69 M C -1.018 175.192 176.300 -0.149 0.000 1.181 69 M CA -1.024 54.133 55.300 -0.238 0.000 0.910 69 M CB 1.632 34.060 32.600 -0.286 0.000 1.723 69 M HN 0.268 nan 8.290 nan 0.000 0.459 70 L N 2.642 123.806 121.223 -0.098 0.000 2.322 70 L HA 0.654 4.992 4.340 -0.004 0.000 0.281 70 L C -1.622 175.293 176.870 0.075 0.000 1.014 70 L CA -0.211 54.620 54.840 -0.016 0.000 0.815 70 L CB 1.182 43.228 42.059 -0.022 0.000 1.247 70 L HN 0.619 nan 8.230 nan 0.000 0.421 71 L N 6.168 127.453 121.223 0.104 0.000 2.313 71 L HA 0.541 4.879 4.340 -0.004 0.000 0.283 71 L C -0.937 176.193 176.870 0.433 0.000 1.013 71 L CA -0.472 54.502 54.840 0.223 0.000 0.816 71 L CB 1.630 43.685 42.059 -0.007 0.000 1.236 71 L HN 0.504 nan 8.230 nan 0.000 0.419 72 L N 5.556 127.065 121.223 0.478 0.000 2.341 72 L HA 0.569 4.907 4.340 -0.004 0.000 0.278 72 L C -2.220 174.649 176.870 -0.002 0.000 1.005 72 L CA -1.762 53.234 54.840 0.261 0.000 0.818 72 L CB 2.387 44.537 42.059 0.153 0.000 1.259 72 L HN 0.326 nan 8.230 nan 0.000 0.418 73 P HA 0.076 nan 4.420 nan 0.000 0.278 73 P C -1.354 175.693 177.300 -0.422 0.000 1.238 73 P CA -0.327 62.033 63.100 -1.233 0.000 0.794 73 P CB 1.220 32.013 31.700 -1.512 0.000 0.955 74 D N 3.476 123.663 120.400 -0.354 0.000 2.454 74 D HA 0.164 4.802 4.640 -0.004 0.000 0.225 74 D C -1.440 174.849 176.300 -0.019 0.000 1.081 74 D CA -2.597 51.396 54.000 -0.013 0.000 0.864 74 D CB 0.936 41.714 40.800 -0.038 0.000 1.040 74 D HN 0.111 nan 8.370 nan 0.000 0.517 75 P HA -0.170 nan 4.420 nan 0.000 0.219 75 P C 1.033 178.311 177.300 -0.036 0.000 1.146 75 P CA 0.772 63.941 63.100 0.116 0.000 0.808 75 P CB 0.575 32.337 31.700 0.105 0.000 0.779 76 E N 0.494 120.642 120.200 -0.086 0.000 2.265 76 E HA -0.118 4.230 4.350 -0.004 0.000 0.196 76 E C 1.582 178.026 176.600 -0.261 0.000 0.996 76 E CA 1.519 57.772 56.400 -0.245 0.000 0.832 76 E CB -0.922 28.454 29.700 -0.539 0.000 0.756 76 E HN 0.290 nan 8.360 nan 0.000 0.491 77 T N -2.672 111.771 114.554 -0.185 0.000 3.086 77 T HA 0.426 4.774 4.350 -0.004 0.000 0.250 77 T C 0.649 175.264 174.700 -0.142 0.000 1.074 77 T CA 0.053 62.056 62.100 -0.163 0.000 0.988 77 T CB 0.166 68.959 68.868 -0.125 0.000 0.988 77 T HN 0.175 nan 8.240 nan 0.000 0.530 78 A N 2.312 125.056 122.820 -0.127 0.000 2.454 78 A HA 0.650 4.968 4.320 -0.004 0.000 0.260 78 A C 0.200 177.720 177.584 -0.106 0.000 1.106 78 A CA -0.467 51.504 52.037 -0.111 0.000 0.780 78 A CB 0.200 19.153 19.000 -0.079 0.000 1.044 78 A HN 0.398 nan 8.150 nan 0.000 0.498 79 R N 1.929 122.371 120.500 -0.098 0.000 2.668 79 R HA 0.337 4.675 4.340 -0.004 0.000 0.272 79 R C -1.142 175.120 176.300 -0.064 0.000 1.019 79 R CA -0.945 55.109 56.100 -0.078 0.000 0.894 79 R CB 1.084 31.345 30.300 -0.066 0.000 1.228 79 R HN 0.609 nan 8.270 nan 0.000 0.460 80 I N 1.989 122.528 120.570 -0.052 0.000 2.533 80 I HA 0.004 4.172 4.170 -0.004 0.000 0.284 80 I C 0.843 176.936 176.117 -0.041 0.000 1.109 80 I CA -0.056 61.217 61.300 -0.046 0.000 1.412 80 I CB 0.168 38.141 38.000 -0.046 0.000 1.396 80 I HN 0.367 nan 8.210 nan 0.000 0.543 81 D N 9.678 130.068 120.400 -0.017 0.000 2.358 81 D HA 0.099 4.737 4.640 -0.004 0.000 0.258 81 D C -1.588 174.651 176.300 -0.102 0.000 1.223 81 D CA -1.181 52.831 54.000 0.020 0.000 0.886 81 D CB 1.654 42.519 40.800 0.110 0.000 1.120 81 D HN 0.305 nan 8.370 nan 0.000 0.482 82 P HA 0.048 nan 4.420 nan 0.000 0.249 82 P C 0.572 177.554 177.300 -0.529 0.000 1.229 82 P CA 0.285 63.078 63.100 -0.512 0.000 0.788 82 P CB 0.071 31.332 31.700 -0.732 0.000 1.072 83 F N -0.560 119.413 119.950 0.038 0.000 2.602 83 F HA 0.314 4.839 4.527 -0.004 0.000 0.284 83 F C 1.465 177.293 175.800 0.046 0.000 1.111 83 F CA -0.457 57.557 58.000 0.022 0.000 1.405 83 F CB -0.440 38.544 39.000 -0.027 0.000 1.121 83 F HN -0.292 nan 8.300 nan 0.000 0.603 84 R N 1.138 121.768 120.500 0.216 0.000 2.347 84 R HA 0.391 4.728 4.340 -0.004 0.000 0.304 84 R C 1.261 177.635 176.300 0.124 0.000 1.072 84 R CA 0.344 56.545 56.100 0.168 0.000 0.980 84 R CB 0.990 31.385 30.300 0.159 0.000 0.986 84 R HN 0.221 nan 8.270 nan 0.000 0.448 85 A N 4.365 127.257 122.820 0.119 0.000 1.877 85 A HA -0.037 4.281 4.320 -0.004 0.000 0.216 85 A C 0.890 178.532 177.584 0.097 0.000 1.186 85 A CA 1.477 53.573 52.037 0.097 0.000 0.620 85 A CB -0.403 18.653 19.000 0.092 0.000 0.822 85 A HN 0.762 nan 8.150 nan 0.000 0.443 86 A N -0.046 122.856 122.820 0.136 0.000 2.454 86 A HA 0.457 4.775 4.320 -0.004 0.000 0.260 86 A C 0.233 177.893 177.584 0.127 0.000 1.106 86 A CA -0.360 51.772 52.037 0.159 0.000 0.780 86 A CB -0.063 19.140 19.000 0.338 0.000 1.044 86 A HN 0.280 nan 8.150 nan 0.000 0.498 87 K N 2.047 122.475 120.400 0.046 0.000 2.419 87 K HA 0.232 4.550 4.320 -0.004 0.000 0.282 87 K C -0.374 176.247 176.600 0.035 0.000 1.056 87 K CA 0.949 57.249 56.287 0.022 0.000 1.035 87 K CB -0.057 32.434 32.500 -0.015 0.000 0.921 87 K HN 0.666 nan 8.250 nan 0.000 0.472 88 T N 4.529 119.113 114.554 0.051 0.000 2.861 88 T HA 0.395 4.743 4.350 -0.004 0.000 0.287 88 T C -1.354 173.345 174.700 -0.002 0.000 1.003 88 T CA -0.753 61.383 62.100 0.060 0.000 0.977 88 T CB 1.092 70.024 68.868 0.106 0.000 0.996 88 T HN 0.377 nan 8.240 nan 0.000 0.448 89 L N 3.820 125.017 121.223 -0.044 0.000 2.272 89 L HA 0.558 4.896 4.340 -0.004 0.000 0.289 89 L C -0.723 176.069 176.870 -0.129 0.000 1.032 89 L CA -0.459 54.322 54.840 -0.100 0.000 0.810 89 L CB 0.674 42.640 42.059 -0.154 0.000 1.205 89 L HN 0.440 nan 8.230 nan 0.000 0.422 90 N N 6.523 125.154 118.700 -0.115 0.000 2.455 90 N HA 0.571 5.309 4.740 -0.004 0.000 0.280 90 N C -0.976 174.455 175.510 -0.133 0.000 1.055 90 N CA -0.061 52.908 53.050 -0.134 0.000 0.961 90 N CB 1.553 39.944 38.487 -0.161 0.000 1.121 90 N HN 0.536 nan 8.380 nan 0.000 0.476 91 I N 1.062 121.575 120.570 -0.095 0.000 2.619 91 I HA 0.308 4.476 4.170 -0.004 0.000 0.292 91 I C -0.513 175.613 176.117 0.016 0.000 1.100 91 I CA -1.061 60.184 61.300 -0.091 0.000 1.043 91 I CB 1.913 39.812 38.000 -0.169 0.000 1.239 91 I HN 0.166 nan 8.210 nan 0.000 0.420 92 N N 4.395 123.040 118.700 -0.092 0.000 2.524 92 N HA 0.582 5.320 4.740 -0.004 0.000 0.283 92 N C -1.121 174.283 175.510 -0.176 0.000 1.142 92 N CA 0.032 53.054 53.050 -0.046 0.000 0.984 92 N CB 0.935 39.345 38.487 -0.129 0.000 1.155 92 N HN 0.348 nan 8.380 nan 0.000 0.467 93 F N 0.115 119.919 119.950 -0.243 0.000 2.593 93 F HA 0.519 5.044 4.527 -0.004 0.000 0.320 93 F C -0.185 175.434 175.800 -0.302 0.000 1.060 93 F CA -0.977 56.899 58.000 -0.207 0.000 0.940 93 F CB 1.276 40.229 39.000 -0.079 0.000 1.268 93 F HN 0.222 nan 8.300 nan 0.000 0.475 94 F N 0.935 120.991 119.950 0.176 0.000 2.425 94 F HA 0.582 5.107 4.527 -0.003 0.000 0.331 94 F C -0.194 175.675 175.800 0.116 0.000 1.085 94 F CA -1.082 56.968 58.000 0.083 0.000 1.028 94 F CB 1.230 40.268 39.000 0.062 0.000 1.177 94 F HN -0.086 nan 8.300 nan 0.000 0.487 95 V N 3.142 123.160 119.914 0.173 0.000 2.383 95 V HA 0.288 4.406 4.120 -0.004 0.000 0.275 95 V C -0.166 175.912 176.094 -0.027 0.000 1.036 95 V CA -0.549 61.805 62.300 0.089 0.000 0.889 95 V CB 0.452 32.330 31.823 0.092 0.000 0.985 95 V HN 0.672 nan 8.190 nan 0.000 0.459 96 H N 1.948 121.048 119.070 0.051 0.000 2.679 96 H HA 0.331 4.885 4.556 -0.004 0.000 0.367 96 H C -0.795 174.496 175.328 -0.061 0.000 1.162 96 H CA -0.760 55.302 56.048 0.024 0.000 1.181 96 H CB 2.454 32.225 29.762 0.015 0.000 1.693 96 H HN 0.732 nan 8.280 nan 0.000 0.538 97 D N 2.076 122.511 120.400 0.059 0.000 2.425 97 D HA 0.038 4.675 4.640 -0.004 0.000 0.247 97 D C -1.569 174.638 176.300 -0.155 0.000 1.147 97 D CA -1.284 52.670 54.000 -0.076 0.000 0.879 97 D CB 1.372 42.183 40.800 0.017 0.000 1.179 97 D HN 0.171 nan 8.370 nan 0.000 0.456 98 P HA -0.066 nan 4.420 nan 0.000 0.216 98 P C 0.713 177.819 177.300 -0.323 0.000 1.153 98 P CA 0.947 63.794 63.100 -0.421 0.000 0.844 98 P CB 0.028 31.354 31.700 -0.622 0.000 0.787 99 F N 0.264 120.217 119.950 0.005 0.000 2.084 99 F HA -0.094 4.431 4.527 -0.004 0.000 0.296 99 F C 2.364 178.173 175.800 0.014 0.000 1.111 99 F CA 1.816 59.819 58.000 0.006 0.000 1.224 99 F CB -2.529 36.473 39.000 0.003 0.000 0.991 99 F HN -0.060 nan 8.300 nan 0.000 0.471 100 T N -2.385 112.291 114.554 0.203 0.000 3.081 100 T HA 0.161 4.509 4.350 -0.004 0.000 0.255 100 T C 1.217 175.972 174.700 0.091 0.000 1.113 100 T CA 0.301 62.485 62.100 0.140 0.000 1.082 100 T CB -0.416 68.537 68.868 0.143 0.000 0.939 100 T HN 0.322 nan 8.240 nan 0.000 0.506 101 L N -0.438 120.828 121.223 0.071 0.000 4.625 101 L HA -0.147 4.191 4.340 -0.004 0.000 0.428 101 L C -0.224 176.770 176.870 0.207 0.000 1.129 101 L CA 0.448 55.332 54.840 0.073 0.000 0.978 101 L CB -1.489 40.568 42.059 -0.003 0.000 2.043 101 L HN 0.417 nan 8.230 nan 0.000 0.847 102 E N 1.007 121.308 120.200 0.168 0.000 2.360 102 E HA 0.212 4.560 4.350 -0.004 0.000 0.269 102 E C -1.972 174.701 176.600 0.121 0.000 1.022 102 E CA -1.784 54.703 56.400 0.146 0.000 0.887 102 E CB 0.482 30.240 29.700 0.097 0.000 0.990 102 E HN 0.036 nan 8.360 nan 0.000 0.426 103 P HA -0.082 nan 4.420 nan 0.000 0.263 103 P C -0.438 176.815 177.300 -0.079 0.000 1.195 103 P CA 0.113 63.035 63.100 -0.297 0.000 0.762 103 P CB -0.032 31.510 31.700 -0.262 0.000 0.799 104 Y N 3.576 123.759 120.300 -0.195 0.000 2.544 104 Y HA 0.007 4.555 4.550 -0.004 0.000 0.330 104 Y C 1.534 177.379 175.900 -0.091 0.000 1.136 104 Y CA -0.177 57.864 58.100 -0.099 0.000 1.417 104 Y CB 0.308 38.720 38.460 -0.080 0.000 1.229 104 Y HN 0.434 nan 8.280 nan 0.000 0.532 105 S N 4.746 120.242 115.700 -0.340 0.000 2.515 105 S HA -0.033 4.435 4.470 -0.004 0.000 0.231 105 S C 1.228 175.506 174.600 -0.537 0.000 0.987 105 S CA 0.758 58.739 58.200 -0.364 0.000 0.936 105 S CB -0.155 62.928 63.200 -0.196 0.000 0.766 105 S HN 0.840 nan 8.310 nan 0.000 0.528 106 R N 0.770 120.653 120.500 -1.028 0.000 2.432 106 R HA 0.238 4.575 4.340 -0.004 0.000 0.260 106 R C -0.542 175.510 176.300 -0.414 0.000 0.935 106 R CA 0.059 55.753 56.100 -0.676 0.000 1.080 106 R CB 0.077 30.039 30.300 -0.563 0.000 1.155 106 R HN 0.348 nan 8.270 nan 0.000 0.531 107 D N 1.558 121.737 120.400 -0.368 0.000 2.336 107 D HA 0.085 4.723 4.640 -0.004 0.000 0.249 107 D C -1.732 174.454 176.300 -0.190 0.000 1.213 107 D CA -2.466 51.469 54.000 -0.107 0.000 0.870 107 D CB 1.642 42.455 40.800 0.022 0.000 1.076 107 D HN -0.167 nan 8.370 nan 0.000 0.483 108 P HA -0.143 nan 4.420 nan 0.000 0.217 108 P C 1.166 178.236 177.300 -0.383 0.000 1.148 108 P CA 1.172 64.124 63.100 -0.246 0.000 0.828 108 P CB 0.221 31.847 31.700 -0.123 0.000 0.783 109 R N -1.051 119.127 120.500 -0.538 0.000 2.092 109 R HA -0.058 4.280 4.340 -0.004 0.000 0.231 109 R C 1.938 178.205 176.300 -0.055 0.000 1.119 109 R CA 1.109 56.892 56.100 -0.528 0.000 0.970 109 R CB -0.759 29.148 30.300 -0.656 0.000 0.864 109 R HN 0.249 nan 8.270 nan 0.000 0.440 110 N N 1.065 119.758 118.700 -0.012 0.000 2.120 110 N HA -0.119 4.618 4.740 -0.004 0.000 0.188 110 N C 1.869 177.291 175.510 -0.146 0.000 1.024 110 N CA 1.160 54.192 53.050 -0.030 0.000 0.852 110 N CB -0.170 38.249 38.487 -0.114 0.000 1.003 110 N HN 0.208 nan 8.380 nan 0.000 0.424 111 I N 1.100 121.521 120.570 -0.248 0.000 2.226 111 I HA -0.242 3.925 4.170 -0.004 0.000 0.245 111 I C 2.294 178.246 176.117 -0.276 0.000 1.100 111 I CA 1.021 62.092 61.300 -0.381 0.000 1.374 111 I CB -0.252 37.368 38.000 -0.633 0.000 1.057 111 I HN 0.063 nan 8.210 nan 0.000 0.413 112 A N 0.623 123.348 122.820 -0.159 0.000 1.902 112 A HA -0.247 4.071 4.320 -0.004 0.000 0.217 112 A C 2.429 180.001 177.584 -0.019 0.000 1.181 112 A CA 1.801 53.812 52.037 -0.043 0.000 0.623 112 A CB -0.630 18.429 19.000 0.098 0.000 0.818 112 A HN 0.336 nan 8.150 nan 0.000 0.443 113 R N -0.126 120.372 120.500 -0.004 0.000 2.073 113 R HA -0.138 4.200 4.340 -0.004 0.000 0.234 113 R C 2.156 178.428 176.300 -0.048 0.000 1.134 113 R CA 1.874 57.962 56.100 -0.020 0.000 0.952 113 R CB -0.249 30.015 30.300 -0.060 0.000 0.850 113 R HN 0.499 nan 8.270 nan 0.000 0.433 114 K N -0.234 120.117 120.400 -0.082 0.000 2.103 114 K HA -0.140 4.178 4.320 -0.004 0.000 0.207 114 K C 2.061 178.661 176.600 -0.001 0.000 1.048 114 K CA 1.365 57.612 56.287 -0.066 0.000 0.930 114 K CB -0.151 32.274 32.500 -0.126 0.000 0.716 114 K HN 0.254 nan 8.250 nan 0.000 0.444 115 A N 1.641 124.450 122.820 -0.018 0.000 1.877 115 A HA -0.223 4.095 4.320 -0.004 0.000 0.216 115 A C 1.928 179.590 177.584 0.131 0.000 1.186 115 A CA 1.565 53.645 52.037 0.072 0.000 0.620 115 A CB -0.387 18.640 19.000 0.044 0.000 0.822 115 A HN 0.306 nan 8.150 nan 0.000 0.443 116 E N -0.250 119.992 120.200 0.070 0.000 2.077 116 E HA -0.176 4.172 4.350 -0.004 0.000 0.193 116 E C 1.799 178.430 176.600 0.051 0.000 0.989 116 E CA 1.133 57.568 56.400 0.057 0.000 0.800 116 E CB -0.197 29.512 29.700 0.015 0.000 0.746 116 E HN 0.546 nan 8.360 nan 0.000 0.452 117 N N 0.340 119.066 118.700 0.045 0.000 2.120 117 N HA -0.180 4.558 4.740 -0.004 0.000 0.188 117 N C 1.631 177.186 175.510 0.074 0.000 1.024 117 N CA 0.892 53.965 53.050 0.039 0.000 0.852 117 N CB -0.500 37.999 38.487 0.020 0.000 1.003 117 N HN 0.245 nan 8.380 nan 0.000 0.424 118 Y N 1.591 121.888 120.300 -0.004 0.000 2.145 118 Y HA -0.160 4.388 4.550 -0.004 0.000 0.286 118 Y C 2.270 178.185 175.900 0.024 0.000 1.145 118 Y CA 1.024 59.129 58.100 0.008 0.000 1.148 118 Y CB -0.645 37.820 38.460 0.009 0.000 0.981 118 Y HN -0.002 nan 8.280 nan 0.000 0.507 119 L N 0.551 121.757 121.223 -0.029 0.000 1.997 119 L HA -0.274 4.063 4.340 -0.004 0.000 0.216 119 L C 2.306 179.100 176.870 -0.126 0.000 1.074 119 L CA 2.194 56.979 54.840 -0.090 0.000 0.763 119 L CB -0.976 41.113 42.059 0.050 0.000 0.890 119 L HN 0.385 nan 8.230 nan 0.000 0.434 120 I N -0.542 119.991 120.570 -0.063 0.000 2.163 120 I HA -0.354 3.814 4.170 -0.004 0.000 0.243 120 I C 2.617 178.684 176.117 -0.084 0.000 1.085 120 I CA 1.722 62.993 61.300 -0.050 0.000 1.347 120 I CB -0.553 37.436 38.000 -0.019 0.000 1.044 120 I HN 0.558 nan 8.210 nan 0.000 0.408 121 S N -0.224 115.407 115.700 -0.114 0.000 2.447 121 S HA -0.165 4.303 4.470 -0.004 0.000 0.233 121 S C 1.964 176.465 174.600 -0.166 0.000 1.006 121 S CA 1.401 59.536 58.200 -0.109 0.000 0.957 121 S CB -0.951 62.211 63.200 -0.063 0.000 0.773 121 S HN 0.614 nan 8.310 nan 0.000 0.507 122 T N -2.931 111.454 114.554 -0.281 0.000 3.088 122 T HA 0.387 4.734 4.350 -0.004 0.000 0.259 122 T C 1.818 176.445 174.700 -0.122 0.000 1.122 122 T CA 0.959 62.911 62.100 -0.247 0.000 1.095 122 T CB -0.735 67.920 68.868 -0.355 0.000 0.930 122 T HN 1.208 nan 8.240 nan 0.000 0.508 123 G N 1.313 110.057 108.800 -0.093 0.000 2.189 123 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.267 123 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.267 123 G C 0.835 175.716 174.900 -0.031 0.000 0.975 123 G CA 0.496 45.568 45.100 -0.047 0.000 0.644 123 G HN 0.592 nan 8.290 nan 0.000 0.537 124 I N 0.673 121.219 120.570 -0.040 0.000 2.226 124 I HA 0.271 4.438 4.170 -0.004 0.000 0.245 124 I C 1.624 177.750 176.117 0.016 0.000 1.100 124 I CA 1.693 62.990 61.300 -0.005 0.000 1.374 124 I CB -0.229 37.775 38.000 0.006 0.000 1.057 124 I HN 0.667 nan 8.210 nan 0.000 0.413 125 A N 0.185 123.015 122.820 0.017 0.000 2.599 125 A HA 0.412 4.729 4.320 -0.004 0.000 0.290 125 A C -0.815 176.790 177.584 0.035 0.000 1.101 125 A CA -0.209 51.855 52.037 0.044 0.000 0.674 125 A CB 0.667 19.712 19.000 0.076 0.000 1.277 125 A HN 0.199 nan 8.150 nan 0.000 0.419 126 D N -1.188 119.245 120.400 0.056 0.000 2.417 126 D HA 0.271 4.908 4.640 -0.004 0.000 0.207 126 D C 0.184 176.492 176.300 0.014 0.000 1.075 126 D CA 0.822 54.843 54.000 0.036 0.000 0.851 126 D CB 0.582 41.408 40.800 0.043 0.000 0.976 126 D HN 0.352 nan 8.370 nan 0.000 0.505 127 T N 0.106 114.664 114.554 0.008 0.000 2.971 127 T HA 0.722 5.070 4.350 -0.004 0.000 0.304 127 T C -1.126 173.469 174.700 -0.174 0.000 1.038 127 T CA -0.815 61.195 62.100 -0.149 0.000 1.007 127 T CB 1.919 70.600 68.868 -0.311 0.000 1.055 127 T HN 0.194 nan 8.240 nan 0.000 0.451 128 A N 2.818 125.535 122.820 -0.172 0.000 2.273 128 A HA 0.744 5.062 4.320 -0.004 0.000 0.315 128 A C -1.328 176.194 177.584 -0.104 0.000 1.256 128 A CA -0.609 51.410 52.037 -0.029 0.000 0.851 128 A CB 0.275 19.426 19.000 0.252 0.000 1.172 128 A HN 0.767 nan 8.150 nan 0.000 0.508 129 Y N 1.071 121.383 120.300 0.019 0.000 2.320 129 Y HA 0.576 5.124 4.550 -0.004 0.000 0.334 129 Y C -0.438 175.364 175.900 -0.164 0.000 1.055 129 Y CA -0.345 57.754 58.100 -0.002 0.000 1.143 129 Y CB 1.269 39.591 38.460 -0.229 0.000 1.193 129 Y HN 0.579 nan 8.280 nan 0.000 0.477 130 F N 1.137 121.143 119.950 0.093 0.000 2.507 130 F HA 0.681 5.206 4.527 -0.004 0.000 0.325 130 F C 0.456 176.260 175.800 0.008 0.000 1.116 130 F CA -0.929 56.995 58.000 -0.127 0.000 0.930 130 F CB 2.210 40.863 39.000 -0.578 0.000 1.146 130 F HN 0.568 nan 8.300 nan 0.000 0.447 131 G N 1.625 110.506 108.800 0.136 0.000 2.530 131 G HA2 0.714 4.671 3.960 -0.004 0.000 0.316 131 G HA3 0.714 4.671 3.960 -0.004 0.000 0.316 131 G C -1.756 173.246 174.900 0.171 0.000 1.298 131 G CA -0.790 44.414 45.100 0.174 0.000 0.948 131 G HN 0.846 nan 8.290 nan 0.000 0.486 132 A N 2.330 125.198 122.820 0.080 0.000 2.386 132 A HA 0.826 5.144 4.320 -0.004 0.000 0.311 132 A C -0.450 177.093 177.584 -0.068 0.000 1.068 132 A CA -0.747 51.364 52.037 0.123 0.000 0.743 132 A CB 1.454 20.627 19.000 0.287 0.000 1.258 132 A HN 0.599 nan 8.150 nan 0.000 0.429 133 E N 1.278 121.508 120.200 0.049 0.000 2.207 133 E HA 0.512 4.860 4.350 -0.004 0.000 0.250 133 E C -0.679 175.937 176.600 0.026 0.000 0.890 133 E CA -0.479 55.912 56.400 -0.016 0.000 0.749 133 E CB 1.846 31.593 29.700 0.079 0.000 1.193 133 E HN 0.720 nan 8.360 nan 0.000 0.423 134 A N 3.830 126.700 122.820 0.085 0.000 2.287 134 A HA 0.373 4.691 4.320 -0.004 0.000 0.317 134 A C -0.208 177.638 177.584 0.436 0.000 1.220 134 A CA -0.653 51.569 52.037 0.308 0.000 0.835 134 A CB 0.678 19.979 19.000 0.501 0.000 1.180 134 A HN 0.554 nan 8.150 nan 0.000 0.500 135 E N 0.795 121.129 120.200 0.223 0.000 2.283 135 E HA 0.651 4.999 4.350 -0.004 0.000 0.267 135 E C -0.843 175.741 176.600 -0.027 0.000 1.045 135 E CA -0.155 56.239 56.400 -0.009 0.000 0.884 135 E CB 1.335 30.947 29.700 -0.147 0.000 1.106 135 E HN 0.643 nan 8.360 nan 0.000 0.408 136 F N -1.309 118.406 119.950 -0.391 0.000 2.711 136 F HA 0.541 5.066 4.527 -0.004 0.000 0.313 136 F C -1.608 173.869 175.800 -0.538 0.000 1.141 136 F CA -1.250 56.363 58.000 -0.646 0.000 0.941 136 F CB 0.890 39.094 39.000 -1.327 0.000 1.349 136 F HN 0.274 nan 8.300 nan 0.000 0.464 137 Y N 1.458 121.638 120.300 -0.201 0.000 2.429 137 Y HA 0.704 5.252 4.550 -0.004 0.000 0.342 137 Y C -0.348 175.348 175.900 -0.340 0.000 1.004 137 Y CA -0.913 56.958 58.100 -0.382 0.000 1.075 137 Y CB 2.043 40.237 38.460 -0.443 0.000 1.214 137 Y HN 0.469 nan 8.280 nan 0.000 0.455 138 I N 4.352 124.700 120.570 -0.370 0.000 2.339 138 I HA 0.321 4.488 4.170 -0.004 0.000 0.290 138 I C -1.046 174.844 176.117 -0.379 0.000 0.994 138 I CA -0.303 60.834 61.300 -0.271 0.000 1.191 138 I CB 0.613 38.403 38.000 -0.351 0.000 1.343 138 I HN 0.364 nan 8.210 nan 0.000 0.458 139 F N 3.239 123.282 119.950 0.154 0.000 2.618 139 F HA 0.371 4.896 4.527 -0.004 0.000 0.332 139 F C 1.098 176.992 175.800 0.158 0.000 1.061 139 F CA -0.668 57.442 58.000 0.183 0.000 0.974 139 F CB 1.114 40.215 39.000 0.169 0.000 1.310 139 F HN 0.368 nan 8.300 nan 0.000 0.491 140 D N -0.465 120.168 120.400 0.388 0.000 2.301 140 D HA 0.078 4.716 4.640 -0.004 0.000 0.206 140 D C 0.080 176.471 176.300 0.152 0.000 0.979 140 D CA 0.902 55.030 54.000 0.212 0.000 0.874 140 D CB 0.386 41.286 40.800 0.167 0.000 0.968 140 D HN 0.371 nan 8.370 nan 0.000 0.510 141 S N -0.962 114.849 115.700 0.184 0.000 2.565 141 S HA 0.575 5.043 4.470 -0.004 0.000 0.269 141 S C -1.285 173.357 174.600 0.070 0.000 1.153 141 S CA -0.885 57.377 58.200 0.104 0.000 0.835 141 S CB 2.492 65.733 63.200 0.069 0.000 1.122 141 S HN -0.092 nan 8.310 nan 0.000 0.462 142 V N 1.462 121.415 119.914 0.065 0.000 2.851 142 V HA 0.917 5.035 4.120 -0.004 0.000 0.307 142 V C -1.181 174.943 176.094 0.050 0.000 1.129 142 V CA 0.427 62.766 62.300 0.065 0.000 0.932 142 V CB 1.841 33.741 31.823 0.129 0.000 1.024 142 V HN 1.806 nan 8.190 nan 0.000 0.426 143 S N 5.461 121.197 115.700 0.060 0.000 2.570 143 S HA 0.995 5.462 4.470 -0.004 0.000 0.270 143 S C -1.069 173.383 174.600 -0.247 0.000 1.149 143 S CA -0.621 57.497 58.200 -0.136 0.000 0.837 143 S CB 2.021 65.244 63.200 0.038 0.000 1.124 143 S HN 1.964 nan 8.310 nan 0.000 0.465 144 F N -1.409 118.231 119.950 -0.517 0.000 2.769 144 F HA 0.835 5.360 4.527 -0.003 0.000 0.313 144 F C -1.834 173.572 175.800 -0.657 0.000 1.146 144 F CA -0.824 56.602 58.000 -0.957 0.000 0.934 144 F CB 0.582 39.316 39.000 -0.444 0.000 1.283 144 F HN 0.857 nan 8.300 nan 0.000 0.443 145 D N -0.252 119.912 120.400 -0.392 0.000 2.692 145 D HA 0.586 5.224 4.640 -0.004 0.000 0.290 145 D C -1.773 174.537 176.300 0.016 0.000 1.281 145 D CA -0.600 53.376 54.000 -0.041 0.000 0.804 145 D CB 1.541 42.356 40.800 0.025 0.000 1.331 145 D HN 0.782 nan 8.370 nan 0.000 0.432 146 S N -0.317 115.413 115.700 0.050 0.000 2.775 146 S HA 0.644 5.112 4.470 -0.004 0.000 0.277 146 S C -1.088 173.538 174.600 0.044 0.000 1.156 146 S CA -0.680 57.544 58.200 0.040 0.000 1.081 146 S CB 0.352 63.565 63.200 0.022 0.000 1.054 146 S HN 0.514 nan 8.310 nan 0.000 0.482 147 R N 1.808 122.336 120.500 0.048 0.000 2.939 147 R HA 0.743 5.081 4.340 -0.004 0.000 0.254 147 R C 1.363 177.686 176.300 0.039 0.000 1.123 147 R CA -0.379 55.746 56.100 0.042 0.000 1.020 147 R CB 0.709 31.035 30.300 0.044 0.000 1.206 147 R HN 0.597 nan 8.270 nan 0.000 0.491 148 A N 1.028 123.870 122.820 0.036 0.000 1.933 148 A HA -0.184 4.134 4.320 -0.004 0.000 0.218 148 A C 1.201 178.815 177.584 0.050 0.000 1.175 148 A CA 1.931 53.993 52.037 0.042 0.000 0.628 148 A CB -0.486 18.535 19.000 0.036 0.000 0.814 148 A HN 0.795 nan 8.150 nan 0.000 0.444 149 N N -1.088 117.632 118.700 0.033 0.000 2.187 149 N HA 0.331 5.069 4.740 -0.004 0.000 0.212 149 N C 0.371 175.863 175.510 -0.030 0.000 1.152 149 N CA 0.929 53.993 53.050 0.022 0.000 0.872 149 N CB 0.572 39.069 38.487 0.016 0.000 1.025 149 N HN 0.479 nan 8.380 nan 0.000 0.514 150 G N -1.175 107.612 108.800 -0.022 0.000 2.368 150 G HA2 0.446 4.404 3.960 -0.004 0.000 0.293 150 G HA3 0.446 4.404 3.960 -0.004 0.000 0.293 150 G C -2.107 172.801 174.900 0.013 0.000 1.467 150 G CA -0.441 44.624 45.100 -0.058 0.000 0.804 150 G HN 0.160 nan 8.290 nan 0.000 0.535 151 S N -1.147 114.572 115.700 0.033 0.000 2.542 151 S HA 0.819 5.286 4.470 -0.004 0.000 0.276 151 S C -1.488 173.221 174.600 0.182 0.000 1.148 151 S CA -0.441 57.812 58.200 0.088 0.000 0.886 151 S CB 0.907 64.126 63.200 0.030 0.000 1.109 151 S HN 1.906 nan 8.310 nan 0.000 0.458 152 F N 2.518 122.472 119.950 0.007 0.000 2.713 152 F HA 0.868 5.394 4.527 -0.002 0.000 0.311 152 F C -1.734 174.142 175.800 0.127 0.000 1.141 152 F CA -1.148 56.848 58.000 -0.006 0.000 0.939 152 F CB 0.819 39.778 39.000 -0.069 0.000 1.325 152 F HN 0.682 nan 8.300 nan 0.000 0.453 153 Y N 0.281 120.503 120.300 -0.131 0.000 2.588 153 Y HA 0.829 5.378 4.550 -0.003 0.000 0.343 153 Y C -1.705 174.224 175.900 0.048 0.000 1.065 153 Y CA -1.173 56.800 58.100 -0.212 0.000 1.038 153 Y CB 2.099 40.447 38.460 -0.187 0.000 1.297 153 Y HN 0.937 nan 8.280 nan 0.000 0.467 154 E N 2.114 122.328 120.200 0.022 0.000 2.343 154 E HA 0.540 4.888 4.350 -0.004 0.000 0.288 154 E C -2.089 174.479 176.600 -0.054 0.000 0.907 154 E CA -0.847 55.486 56.400 -0.111 0.000 0.792 154 E CB 1.998 31.717 29.700 0.032 0.000 1.275 154 E HN 1.014 nan 8.360 nan 0.000 0.402 155 V N 0.978 120.761 119.914 -0.218 0.000 2.630 155 V HA 0.866 4.984 4.120 -0.004 0.000 0.305 155 V C -0.560 175.371 176.094 -0.273 0.000 1.046 155 V CA -0.549 61.499 62.300 -0.420 0.000 0.934 155 V CB 1.845 33.034 31.823 -1.057 0.000 1.003 155 V HN 0.729 nan 8.190 nan 0.000 0.451 156 D N 1.389 121.774 120.400 -0.025 0.000 2.602 156 D HA 0.851 5.489 4.640 -0.004 0.000 0.236 156 D C -1.013 175.594 176.300 0.512 0.000 1.209 156 D CA 0.167 54.367 54.000 0.333 0.000 0.831 156 D CB 2.424 43.361 40.800 0.228 0.000 1.478 156 D HN 1.231 nan 8.370 nan 0.000 0.438 157 A N 2.172 125.303 122.820 0.518 0.000 2.517 157 A HA 0.432 4.750 4.320 -0.004 0.000 0.297 157 A C 0.872 178.514 177.584 0.097 0.000 1.050 157 A CA -0.566 51.675 52.037 0.340 0.000 0.694 157 A CB 0.644 19.895 19.000 0.419 0.000 1.277 157 A HN 0.558 nan 8.150 nan 0.000 0.400 158 I N 1.418 122.026 120.570 0.062 0.000 2.185 158 I HA -0.302 3.866 4.170 -0.004 0.000 0.246 158 I C 2.433 178.491 176.117 -0.099 0.000 1.088 158 I CA 2.409 63.696 61.300 -0.022 0.000 1.347 158 I CB 0.089 38.074 38.000 -0.025 0.000 1.041 158 I HN 0.771 nan 8.210 nan 0.000 0.415 159 S N 0.209 115.853 115.700 -0.093 0.000 2.605 159 S HA 0.179 4.647 4.470 -0.004 0.000 0.217 159 S C 1.091 175.555 174.600 -0.227 0.000 0.958 159 S CA -0.139 57.991 58.200 -0.117 0.000 0.919 159 S CB -0.711 62.441 63.200 -0.079 0.000 0.780 159 S HN 0.322 nan 8.310 nan 0.000 0.507 160 G N 1.840 110.329 108.800 -0.518 0.000 2.353 160 G HA2 0.161 4.118 3.960 -0.004 0.000 0.239 160 G HA3 0.161 4.118 3.960 -0.004 0.000 0.239 160 G C 0.874 175.077 174.900 -1.162 0.000 1.295 160 G CA -0.277 44.028 45.100 -1.326 0.000 0.884 160 G HN 0.677 nan 8.290 nan 0.000 0.537 161 W N 1.507 122.369 121.300 -0.730 0.000 2.468 161 W HA -0.052 4.606 4.660 -0.003 0.000 0.262 161 W C 1.166 177.587 176.519 -0.162 0.000 1.241 161 W CA 0.460 57.629 57.345 -0.294 0.000 1.232 161 W CB -0.689 28.727 29.460 -0.073 0.000 1.124 161 W HN 0.810 nan 8.180 nan 0.000 0.597 162 W N 1.516 122.588 121.300 -0.379 0.000 3.180 162 W HA 0.244 4.902 4.660 -0.005 0.000 0.254 162 W C 0.731 177.187 176.519 -0.104 0.000 1.318 162 W CA 0.138 57.303 57.345 -0.300 0.000 1.608 162 W CB -1.389 27.725 29.460 -0.577 0.000 1.124 162 W HN -0.288 nan 8.180 nan 0.000 0.694 163 N N 0.654 119.154 118.700 -0.334 0.000 2.234 163 N HA -0.027 4.710 4.740 -0.004 0.000 0.227 163 N C 1.525 176.983 175.510 -0.087 0.000 1.151 163 N CA 1.121 54.062 53.050 -0.180 0.000 0.865 163 N CB 0.009 38.322 38.487 -0.289 0.000 1.066 163 N HN 0.321 nan 8.380 nan 0.000 0.515 164 T N -3.419 111.111 114.554 -0.041 0.000 2.929 164 T HA -0.063 4.285 4.350 -0.004 0.000 0.271 164 T C 1.799 176.499 174.700 -0.001 0.000 1.085 164 T CA 1.282 63.373 62.100 -0.014 0.000 1.125 164 T CB -0.222 68.654 68.868 0.013 0.000 0.874 164 T HN 0.139 nan 8.240 nan 0.000 0.494 165 G N 0.802 109.610 108.800 0.012 0.000 2.939 165 G HA2 0.485 4.443 3.960 -0.004 0.000 0.210 165 G HA3 0.485 4.443 3.960 -0.004 0.000 0.210 165 G C 0.613 175.519 174.900 0.010 0.000 1.160 165 G CA -0.006 45.104 45.100 0.016 0.000 0.770 165 G HN 0.835 nan 8.290 nan 0.000 0.543 166 A N 0.507 123.329 122.820 0.004 0.000 2.548 166 A HA 0.549 4.867 4.320 -0.004 0.000 0.247 166 A C 1.778 179.362 177.584 0.000 0.000 1.067 166 A CA 0.609 52.648 52.037 0.002 0.000 0.757 166 A CB 0.485 19.483 19.000 -0.003 0.000 0.996 166 A HN 0.698 nan 8.150 nan 0.000 0.504 167 A N 2.716 125.537 122.820 0.001 0.000 1.898 167 A HA 0.264 4.582 4.320 -0.004 0.000 0.216 167 A C 1.400 178.983 177.584 -0.002 0.000 1.181 167 A CA 1.992 54.029 52.037 -0.000 0.000 0.620 167 A CB -0.548 18.451 19.000 -0.001 0.000 0.819 167 A HN 1.618 nan 8.150 nan 0.000 0.442 168 T N -3.445 111.107 114.554 -0.003 0.000 2.864 168 T HA 0.552 4.900 4.350 -0.004 0.000 0.299 168 T C -0.766 173.932 174.700 -0.005 0.000 1.166 168 T CA -0.992 61.105 62.100 -0.004 0.000 1.007 168 T CB 1.646 70.512 68.868 -0.004 0.000 1.219 168 T HN 0.127 nan 8.240 nan 0.000 0.506 169 E N 0.291 120.487 120.200 -0.007 0.000 2.397 169 E HA 0.414 4.762 4.350 -0.004 0.000 0.254 169 E C 1.640 178.238 176.600 -0.003 0.000 1.231 169 E CA 0.070 56.465 56.400 -0.007 0.000 0.954 169 E CB 0.425 30.118 29.700 -0.011 0.000 1.024 169 E HN 0.858 nan 8.360 nan 0.000 0.481 170 A N 1.491 124.312 122.820 0.002 0.000 1.986 170 A HA -0.208 4.110 4.320 -0.004 0.000 0.220 170 A C 1.321 178.903 177.584 -0.003 0.000 1.171 170 A CA 2.112 54.151 52.037 0.003 0.000 0.640 170 A CB -0.474 18.534 19.000 0.012 0.000 0.811 170 A HN 0.643 nan 8.150 nan 0.000 0.451 171 D N -2.352 118.045 120.400 -0.006 0.000 2.340 171 D HA 0.232 4.870 4.640 -0.004 0.000 0.220 171 D C 1.176 177.471 176.300 -0.009 0.000 1.039 171 D CA 0.945 54.939 54.000 -0.009 0.000 0.866 171 D CB -0.281 40.512 40.800 -0.012 0.000 0.913 171 D HN 0.756 nan 8.370 nan 0.000 0.523 172 G N 1.163 109.958 108.800 -0.008 0.000 2.176 172 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.253 172 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.253 172 G C 0.448 175.344 174.900 -0.008 0.000 0.979 172 G CA 0.463 45.558 45.100 -0.008 0.000 0.641 172 G HN 0.737 nan 8.290 nan 0.000 0.530 173 S N 0.607 116.302 115.700 -0.009 0.000 2.614 173 S HA 0.686 5.154 4.470 -0.004 0.000 0.265 173 S C -2.031 172.565 174.600 -0.007 0.000 1.303 173 S CA -0.866 57.328 58.200 -0.009 0.000 1.000 173 S CB 1.893 65.086 63.200 -0.012 0.000 0.935 173 S HN 0.192 nan 8.310 nan 0.000 0.551 174 P HA 0.246 nan 4.420 nan 0.000 0.274 174 P C -0.673 176.627 177.300 -0.001 0.000 1.231 174 P CA -0.594 62.504 63.100 -0.002 0.000 0.790 174 P CB 0.284 31.985 31.700 0.001 0.000 0.951 175 N N 2.187 120.887 118.700 0.001 0.000 2.431 175 N HA 0.014 4.752 4.740 -0.004 0.000 0.265 175 N C 0.423 175.943 175.510 0.017 0.000 1.184 175 N CA 0.309 53.360 53.050 0.002 0.000 0.943 175 N CB 0.026 38.513 38.487 -0.001 0.000 1.080 175 N HN 0.248 nan 8.380 nan 0.000 0.477 176 R N 2.506 123.023 120.500 0.029 0.000 2.432 176 R HA 0.212 4.550 4.340 -0.004 0.000 0.260 176 R C 1.070 177.451 176.300 0.135 0.000 0.935 176 R CA 0.165 56.305 56.100 0.066 0.000 1.080 176 R CB 0.031 30.361 30.300 0.050 0.000 1.155 176 R HN 0.826 nan 8.270 nan 0.000 0.531 177 G N 0.940 109.792 108.800 0.087 0.000 2.562 177 G HA2 -0.379 3.579 3.960 -0.004 0.000 0.250 177 G HA3 -0.379 3.579 3.960 -0.004 0.000 0.250 177 G C -0.235 174.778 174.900 0.188 0.000 1.269 177 G CA -0.002 45.143 45.100 0.075 0.000 0.919 177 G HN 0.407 nan 8.290 nan 0.000 0.574 178 Y N -0.552 119.750 120.300 0.004 0.000 3.689 178 Y HA -0.230 4.317 4.550 -0.004 0.000 0.221 178 Y C 1.946 177.848 175.900 0.003 0.000 1.247 178 Y CA 1.669 59.778 58.100 0.015 0.000 1.671 178 Y CB -1.499 36.964 38.460 0.005 0.000 1.521 178 Y HN 0.594 nan 8.280 nan 0.000 0.632 179 K N -0.325 120.114 120.400 0.065 0.000 2.287 179 K HA 0.221 4.539 4.320 -0.004 0.000 0.199 179 K C 0.930 177.552 176.600 0.036 0.000 1.061 179 K CA 0.665 56.969 56.287 0.029 0.000 0.976 179 K CB 0.515 32.992 32.500 -0.038 0.000 0.898 179 K HN 0.152 nan 8.250 nan 0.000 0.492 180 V N 2.900 122.799 119.914 -0.026 0.000 2.585 180 V HA 0.054 4.172 4.120 -0.004 0.000 0.296 180 V C -0.305 175.646 176.094 -0.239 0.000 1.035 180 V CA -0.344 61.881 62.300 -0.124 0.000 1.084 180 V CB 0.209 31.888 31.823 -0.239 0.000 0.953 180 V HN 0.161 nan 8.190 nan 0.000 0.483 181 R N 5.806 126.174 120.500 -0.220 0.000 2.347 181 R HA 0.334 4.672 4.340 -0.004 0.000 0.304 181 R C -0.187 175.889 176.300 -0.374 0.000 1.072 181 R CA -0.305 55.654 56.100 -0.235 0.000 0.980 181 R CB 0.254 30.397 30.300 -0.262 0.000 0.986 181 R HN 0.824 nan 8.270 nan 0.000 0.448 182 H N 2.199 121.203 119.070 -0.110 0.000 2.483 182 H HA 0.205 4.758 4.556 -0.004 0.000 0.338 182 H C 0.146 175.372 175.328 -0.170 0.000 1.152 182 H CA -0.468 55.505 56.048 -0.125 0.000 1.264 182 H CB 1.198 30.898 29.762 -0.103 0.000 1.510 182 H HN 0.174 nan 8.280 nan 0.000 0.530 183 K N 0.504 120.888 120.400 -0.026 0.000 2.382 183 K HA 0.119 4.437 4.320 -0.004 0.000 0.275 183 K C 1.048 177.561 176.600 -0.145 0.000 1.009 183 K CA 0.689 56.913 56.287 -0.105 0.000 0.970 183 K CB 0.874 33.332 32.500 -0.070 0.000 0.934 183 K HN 1.024 nan 8.250 nan 0.000 0.479 184 G N 0.699 109.346 108.800 -0.256 0.000 2.213 184 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.226 184 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.226 184 G C 0.331 175.021 174.900 -0.350 0.000 0.992 184 G CA -0.170 44.778 45.100 -0.253 0.000 0.632 184 G HN 0.933 nan 8.290 nan 0.000 0.511 185 G N -1.200 107.318 108.800 -0.470 0.000 2.552 185 G HA2 0.576 4.534 3.960 -0.004 0.000 0.288 185 G HA3 0.576 4.534 3.960 -0.004 0.000 0.288 185 G C -0.175 174.421 174.900 -0.507 0.000 1.358 185 G CA -0.118 44.724 45.100 -0.431 0.000 1.305 185 G HN 0.291 nan 8.290 nan 0.000 0.602 186 Y N 1.151 121.162 120.300 -0.481 0.000 2.500 186 Y HA 0.264 4.811 4.550 -0.004 0.000 0.270 186 Y C 0.700 176.122 175.900 -0.798 0.000 1.134 186 Y CA -0.027 57.611 58.100 -0.769 0.000 1.293 186 Y CB 0.450 38.174 38.460 -1.226 0.000 1.063 186 Y HN 0.460 nan 8.280 nan 0.000 0.534 187 F N 1.178 121.199 119.950 0.117 0.000 2.597 187 F HA 0.393 4.917 4.527 -0.004 0.000 0.336 187 F C -2.332 173.496 175.800 0.047 0.000 1.432 187 F CA -3.045 54.997 58.000 0.071 0.000 1.120 187 F CB -0.615 38.413 39.000 0.047 0.000 1.253 187 F HN -0.158 nan 8.300 nan 0.000 0.546 188 P HA 0.213 nan 4.420 nan 0.000 0.272 188 P C 0.154 177.520 177.300 0.111 0.000 1.230 188 P CA -0.151 63.015 63.100 0.109 0.000 0.788 188 P CB 1.506 33.264 31.700 0.096 0.000 0.949 189 V N -1.365 118.598 119.914 0.081 0.000 3.264 189 V HA 0.522 4.640 4.120 -0.004 0.000 0.304 189 V C 0.574 176.692 176.094 0.039 0.000 1.086 189 V CA -0.890 61.444 62.300 0.057 0.000 1.090 189 V CB -0.653 31.192 31.823 0.036 0.000 1.112 189 V HN 0.783 nan 8.190 nan 0.000 0.472 190 A N 2.513 125.338 122.820 0.008 0.000 2.555 190 A HA 0.411 4.729 4.320 -0.004 0.000 0.233 190 A C -0.902 176.626 177.584 -0.094 0.000 1.060 190 A CA -0.151 51.860 52.037 -0.043 0.000 0.759 190 A CB -0.742 18.226 19.000 -0.053 0.000 0.995 190 A HN 0.946 nan 8.150 nan 0.000 0.506 191 P HA 0.048 nan 4.420 nan 0.000 0.249 191 P C 0.587 177.814 177.300 -0.123 0.000 1.229 191 P CA 0.451 63.382 63.100 -0.282 0.000 0.788 191 P CB 0.018 31.346 31.700 -0.621 0.000 1.072 192 N N 0.020 118.745 118.700 0.043 0.000 2.149 192 N HA -0.132 4.606 4.740 -0.004 0.000 0.188 192 N C 0.690 176.263 175.510 0.105 0.000 1.019 192 N CA 1.031 54.185 53.050 0.173 0.000 0.857 192 N CB -0.452 38.159 38.487 0.206 0.000 0.997 192 N HN 0.108 nan 8.380 nan 0.000 0.426 193 D N 0.543 120.987 120.400 0.073 0.000 2.352 193 D HA 0.075 4.713 4.640 -0.004 0.000 0.245 193 D C -0.129 176.180 176.300 0.015 0.000 1.224 193 D CA 0.193 54.246 54.000 0.087 0.000 0.879 193 D CB 0.644 41.499 40.800 0.092 0.000 1.057 193 D HN 0.169 nan 8.370 nan 0.000 0.491 194 Q N 2.665 122.445 119.800 -0.035 0.000 2.247 194 Q HA 0.048 4.385 4.340 -0.004 0.000 0.204 194 Q C -0.088 175.625 176.000 -0.478 0.000 0.872 194 Q CA 0.072 55.709 55.803 -0.276 0.000 0.951 194 Q CB 0.543 29.064 28.738 -0.363 0.000 1.099 194 Q HN 0.596 nan 8.270 nan 0.000 0.501 195 Y N -1.898 118.407 120.300 0.008 0.000 2.682 195 Y HA 0.101 4.649 4.550 -0.004 0.000 0.251 195 Y C 1.477 177.387 175.900 0.017 0.000 1.172 195 Y CA -0.317 57.790 58.100 0.012 0.000 1.186 195 Y CB 0.597 39.062 38.460 0.009 0.000 1.216 195 Y HN -0.110 nan 8.280 nan 0.000 0.540 196 V N 0.125 120.101 119.914 0.103 0.000 2.252 196 V HA -0.331 3.787 4.120 -0.004 0.000 0.249 196 V C 1.783 177.920 176.094 0.072 0.000 1.056 196 V CA 2.394 64.741 62.300 0.078 0.000 1.022 196 V CB -0.197 31.650 31.823 0.039 0.000 0.641 196 V HN 0.394 nan 8.190 nan 0.000 0.445 197 D N -0.422 120.008 120.400 0.051 0.000 2.144 197 D HA -0.115 4.523 4.640 -0.004 0.000 0.200 197 D C 1.967 178.308 176.300 0.067 0.000 0.978 197 D CA 1.041 55.068 54.000 0.045 0.000 0.833 197 D CB -0.239 40.575 40.800 0.023 0.000 0.961 197 D HN 0.344 nan 8.370 nan 0.000 0.470 198 L N 1.245 122.525 121.223 0.095 0.000 2.056 198 L HA -0.081 4.257 4.340 -0.004 0.000 0.207 198 L C 2.183 179.125 176.870 0.120 0.000 1.078 198 L CA 1.560 56.470 54.840 0.116 0.000 0.749 198 L CB -0.295 41.865 42.059 0.168 0.000 0.901 198 L HN -0.159 nan 8.230 nan 0.000 0.433 199 R N -0.345 120.237 120.500 0.137 0.000 2.091 199 R HA -0.167 4.171 4.340 -0.004 0.000 0.238 199 R C 1.907 178.268 176.300 0.101 0.000 1.136 199 R CA 1.621 57.798 56.100 0.128 0.000 0.959 199 R CB -0.559 29.811 30.300 0.117 0.000 0.856 199 R HN 0.449 nan 8.270 nan 0.000 0.437 200 D N 0.481 120.931 120.400 0.082 0.000 2.123 200 D HA -0.142 4.496 4.640 -0.004 0.000 0.196 200 D C 1.733 178.069 176.300 0.059 0.000 0.992 200 D CA 1.287 55.326 54.000 0.065 0.000 0.833 200 D CB -0.065 40.766 40.800 0.052 0.000 0.954 200 D HN 0.181 nan 8.370 nan 0.000 0.455 201 K N -0.149 120.288 120.400 0.062 0.000 2.063 201 K HA -0.074 4.244 4.320 -0.004 0.000 0.208 201 K C 2.265 178.900 176.600 0.058 0.000 1.048 201 K CA 0.986 57.308 56.287 0.058 0.000 0.928 201 K CB -0.099 32.441 32.500 0.067 0.000 0.713 201 K HN 0.145 nan 8.250 nan 0.000 0.442 202 M N 0.645 120.283 119.600 0.063 0.000 2.086 202 M HA -0.198 4.280 4.480 -0.004 0.000 0.261 202 M C 2.272 178.590 176.300 0.030 0.000 1.067 202 M CA 1.493 56.818 55.300 0.041 0.000 1.116 202 M CB -0.345 32.282 32.600 0.044 0.000 1.348 202 M HN 0.187 nan 8.290 nan 0.000 0.407 203 L N -0.191 121.066 121.223 0.057 0.000 1.989 203 L HA -0.250 4.088 4.340 -0.004 0.000 0.211 203 L C 2.419 179.309 176.870 0.034 0.000 1.071 203 L CA 1.756 56.629 54.840 0.054 0.000 0.749 203 L CB -0.555 41.546 42.059 0.071 0.000 0.890 203 L HN 0.358 nan 8.230 nan 0.000 0.431 204 T N -0.130 114.443 114.554 0.033 0.000 2.684 204 T HA -0.179 4.168 4.350 -0.004 0.000 0.267 204 T C 1.622 176.328 174.700 0.009 0.000 1.036 204 T CA 1.631 63.745 62.100 0.023 0.000 1.148 204 T CB -0.313 68.567 68.868 0.020 0.000 0.863 204 T HN 0.354 nan 8.240 nan 0.000 0.436 205 N N 1.119 119.820 118.700 0.001 0.000 2.166 205 N HA 0.036 4.774 4.740 -0.004 0.000 0.186 205 N C 1.874 177.381 175.510 -0.004 0.000 1.019 205 N CA 0.741 53.776 53.050 -0.025 0.000 0.856 205 N CB -0.524 37.949 38.487 -0.023 0.000 0.993 205 N HN 0.357 nan 8.380 nan 0.000 0.426 206 L N 0.624 121.831 121.223 -0.026 0.000 1.994 206 L HA -0.101 4.237 4.340 -0.004 0.000 0.208 206 L C 2.170 179.119 176.870 0.131 0.000 1.071 206 L CA 0.959 55.758 54.840 -0.067 0.000 0.745 206 L CB -0.435 41.446 42.059 -0.297 0.000 0.892 206 L HN 0.081 nan 8.230 nan 0.000 0.431 207 I N 0.117 120.733 120.570 0.076 0.000 2.208 207 I HA -0.309 3.859 4.170 -0.004 0.000 0.245 207 I C 2.001 178.156 176.117 0.063 0.000 1.097 207 I CA 1.216 62.565 61.300 0.082 0.000 1.363 207 I CB -0.473 37.557 38.000 0.051 0.000 1.051 207 I HN 0.354 nan 8.210 nan 0.000 0.413 208 N N 0.093 118.815 118.700 0.037 0.000 2.453 208 N HA -0.100 4.637 4.740 -0.004 0.000 0.183 208 N C 1.479 176.998 175.510 0.016 0.000 1.041 208 N CA 0.844 53.900 53.050 0.010 0.000 0.900 208 N CB -0.115 38.361 38.487 -0.019 0.000 0.961 208 N HN 0.132 nan 8.380 nan 0.000 0.443 209 S N -1.030 114.715 115.700 0.075 0.000 2.582 209 S HA 0.328 4.796 4.470 -0.004 0.000 0.234 209 S C 1.132 175.751 174.600 0.033 0.000 0.961 209 S CA 0.272 58.525 58.200 0.089 0.000 0.953 209 S CB 0.005 63.330 63.200 0.209 0.000 0.800 209 S HN 0.545 nan 8.310 nan 0.000 0.471 210 G N 0.891 109.696 108.800 0.008 0.000 2.176 210 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.253 210 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.253 210 G C 0.009 174.803 174.900 -0.177 0.000 0.979 210 G CA -0.408 44.629 45.100 -0.105 0.000 0.641 210 G HN 0.450 nan 8.290 nan 0.000 0.530 211 F N 0.354 120.228 119.950 -0.126 0.000 2.471 211 F HA 0.577 5.102 4.527 -0.003 0.000 0.353 211 F C 1.185 176.915 175.800 -0.118 0.000 1.113 211 F CA -0.202 57.695 58.000 -0.171 0.000 1.262 211 F CB 0.675 39.540 39.000 -0.225 0.000 1.146 211 F HN -0.027 nan 8.300 nan 0.000 0.578 212 I N 4.612 125.195 120.570 0.020 0.000 2.339 212 I HA 0.224 4.392 4.170 -0.004 0.000 0.290 212 I C -0.892 175.184 176.117 -0.068 0.000 0.994 212 I CA -0.245 61.036 61.300 -0.031 0.000 1.191 212 I CB 0.852 38.797 38.000 -0.092 0.000 1.343 212 I HN 0.211 nan 8.210 nan 0.000 0.458 213 L N 7.150 128.375 121.223 0.003 0.000 2.319 213 L HA 0.563 4.901 4.340 -0.004 0.000 0.281 213 L C -0.136 176.839 176.870 0.176 0.000 1.005 213 L CA -0.144 54.728 54.840 0.053 0.000 0.828 213 L CB 1.404 43.513 42.059 0.084 0.000 1.227 213 L HN 0.729 nan 8.230 nan 0.000 0.415 214 E N 1.681 122.132 120.200 0.418 0.000 2.417 214 E HA 0.329 4.677 4.350 -0.004 0.000 0.200 214 E C -0.647 175.992 176.600 0.064 0.000 0.791 214 E CA -1.016 55.499 56.400 0.191 0.000 0.911 214 E CB 1.607 31.380 29.700 0.121 0.000 1.936 214 E HN 0.274 nan 8.360 nan 0.000 0.395 215 K N 0.533 120.911 120.400 -0.038 0.000 2.504 215 K HA -0.043 4.275 4.320 -0.004 0.000 0.278 215 K C 0.411 176.824 176.600 -0.312 0.000 1.025 215 K CA 1.489 57.707 56.287 -0.114 0.000 1.093 215 K CB -0.099 32.353 32.500 -0.081 0.000 0.873 215 K HN 0.749 nan 8.250 nan 0.000 0.483 216 G N 3.211 111.863 108.800 -0.245 0.000 2.176 216 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.253 216 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.253 216 G C -0.448 174.144 174.900 -0.513 0.000 0.979 216 G CA 0.248 45.157 45.100 -0.319 0.000 0.641 216 G HN 0.829 nan 8.290 nan 0.000 0.530 217 H N 0.811 119.774 119.070 -0.179 0.000 2.459 217 H HA 0.724 5.278 4.556 -0.004 0.000 0.332 217 H C 0.550 175.766 175.328 -0.187 0.000 1.094 217 H CA -0.260 55.620 56.048 -0.281 0.000 1.224 217 H CB 0.919 30.615 29.762 -0.110 0.000 1.449 217 H HN 0.648 nan 8.280 nan 0.000 0.484 218 H N 0.634 119.778 119.070 0.124 0.000 3.008 218 H HA 0.354 4.908 4.556 -0.004 0.000 0.354 218 H C -1.120 174.238 175.328 0.049 0.000 1.252 218 H CA -1.094 54.986 56.048 0.053 0.000 1.117 218 H CB 2.108 31.863 29.762 -0.012 0.000 1.857 218 H HN 0.564 nan 8.280 nan 0.000 0.547 219 E N 1.917 122.243 120.200 0.211 0.000 2.151 219 E HA 0.452 4.800 4.350 -0.004 0.000 0.275 219 E C -1.327 175.296 176.600 0.039 0.000 0.936 219 E CA -0.776 55.704 56.400 0.133 0.000 0.777 219 E CB 1.661 31.425 29.700 0.106 0.000 1.108 219 E HN 0.425 nan 8.360 nan 0.000 0.401 220 V N 2.202 122.111 119.914 -0.008 0.000 2.789 220 V HA 0.794 4.912 4.120 -0.004 0.000 0.311 220 V C 0.223 176.265 176.094 -0.086 0.000 1.073 220 V CA -0.810 61.404 62.300 -0.143 0.000 0.921 220 V CB 1.917 33.547 31.823 -0.322 0.000 1.009 220 V HN 0.749 nan 8.190 nan 0.000 0.426 221 G N 0.595 109.392 108.800 -0.005 0.000 2.620 221 G HA2 0.633 4.591 3.960 -0.004 0.000 0.301 221 G HA3 0.633 4.591 3.960 -0.004 0.000 0.301 221 G C -1.228 173.804 174.900 0.220 0.000 1.347 221 G CA -0.612 44.510 45.100 0.035 0.000 0.971 221 G HN 0.841 nan 8.290 nan 0.000 0.488 222 S N 0.627 116.385 115.700 0.097 0.000 2.680 222 S HA 0.601 5.069 4.470 -0.004 0.000 0.262 222 S C 0.825 175.450 174.600 0.042 0.000 1.138 222 S CA 0.948 59.211 58.200 0.104 0.000 1.072 222 S CB 0.176 63.410 63.200 0.057 0.000 1.097 222 S HN 2.539 nan 8.310 nan 0.000 0.468 223 G N 4.344 113.213 108.800 0.116 0.000 2.611 223 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.301 223 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.301 223 G C 0.960 175.929 174.900 0.115 0.000 1.233 223 G CA 0.408 45.614 45.100 0.178 0.000 0.993 223 G HN 1.697 nan 8.290 nan 0.000 0.553 224 G N 0.223 109.052 108.800 0.048 0.000 2.920 224 G HA2 0.365 4.323 3.960 -0.004 0.000 0.208 224 G HA3 0.365 4.323 3.960 -0.004 0.000 0.208 224 G C 0.754 175.331 174.900 -0.538 0.000 1.159 224 G CA 1.250 46.139 45.100 -0.352 0.000 0.784 224 G HN 0.787 nan 8.290 nan 0.000 0.535 225 Q N 0.160 119.629 119.800 -0.552 0.000 2.259 225 Q HA 0.635 4.972 4.340 -0.004 0.000 0.246 225 Q C -0.533 175.055 176.000 -0.686 0.000 0.920 225 Q CA -0.389 54.855 55.803 -0.931 0.000 0.895 225 Q CB 1.373 29.497 28.738 -1.024 0.000 1.220 225 Q HN 0.190 nan 8.270 nan 0.000 0.439 226 A N 3.111 125.355 122.820 -0.961 0.000 2.593 226 A HA 0.695 5.012 4.320 -0.004 0.000 0.290 226 A C -1.667 175.383 177.584 -0.890 0.000 1.126 226 A CA -0.591 50.935 52.037 -0.850 0.000 0.695 226 A CB 2.149 20.648 19.000 -0.835 0.000 1.290 226 A HN 0.762 nan 8.150 nan 0.000 0.414 227 E N 0.271 120.254 120.200 -0.361 0.000 2.354 227 E HA 0.567 4.915 4.350 -0.004 0.000 0.283 227 E C -2.119 174.591 176.600 0.184 0.000 0.938 227 E CA -0.419 55.974 56.400 -0.011 0.000 0.777 227 E CB 1.587 31.279 29.700 -0.013 0.000 1.222 227 E HN 0.567 nan 8.360 nan 0.000 0.423 228 I N 4.478 125.285 120.570 0.395 0.000 2.439 228 I HA 0.285 4.453 4.170 -0.004 0.000 0.285 228 I C -0.312 175.931 176.117 0.210 0.000 1.021 228 I CA -0.980 60.513 61.300 0.321 0.000 1.091 228 I CB 1.324 39.551 38.000 0.377 0.000 1.242 228 I HN 0.424 nan 8.210 nan 0.000 0.439 229 N N 6.431 125.157 118.700 0.042 0.000 2.482 229 N HA 0.552 5.290 4.740 -0.004 0.000 0.279 229 N C -1.132 174.305 175.510 -0.121 0.000 1.182 229 N CA -0.307 52.635 53.050 -0.179 0.000 0.969 229 N CB 1.524 39.901 38.487 -0.184 0.000 1.201 229 N HN 0.523 nan 8.380 nan 0.000 0.523 230 Y N -3.603 116.573 120.300 -0.206 0.000 2.725 230 Y HA 0.364 4.912 4.550 -0.004 0.000 0.333 230 Y C -0.236 175.328 175.900 -0.560 0.000 1.242 230 Y CA -1.395 56.410 58.100 -0.493 0.000 1.059 230 Y CB 0.504 38.910 38.460 -0.089 0.000 1.306 230 Y HN 0.611 nan 8.280 nan 0.000 0.454 231 Q N 2.018 121.550 119.800 -0.445 0.000 2.330 231 Q HA 0.242 4.580 4.340 -0.004 0.000 0.279 231 Q C -0.434 175.507 176.000 -0.098 0.000 1.024 231 Q CA -0.479 55.155 55.803 -0.283 0.000 0.900 231 Q CB 0.362 28.902 28.738 -0.330 0.000 1.221 231 Q HN 0.584 nan 8.270 nan 0.000 0.396 232 F N 2.115 122.084 119.950 0.033 0.000 2.527 232 F HA 0.383 4.908 4.527 -0.004 0.000 0.316 232 F C 0.050 175.916 175.800 0.111 0.000 1.258 232 F CA -0.601 57.437 58.000 0.063 0.000 1.314 232 F CB 0.273 39.272 39.000 -0.002 0.000 1.200 232 F HN 0.542 nan 8.300 nan 0.000 0.577 233 N N -1.518 117.463 118.700 0.469 0.000 2.927 233 N HA 0.256 4.994 4.740 -0.004 0.000 0.248 233 N C -1.602 174.245 175.510 0.562 0.000 1.443 233 N CA -0.246 53.048 53.050 0.408 0.000 0.870 233 N CB 2.037 40.681 38.487 0.262 0.000 1.444 233 N HN 0.895 nan 8.380 nan 0.000 0.519 234 S N 0.221 116.174 115.700 0.422 0.000 2.579 234 S HA 0.133 4.601 4.470 -0.004 0.000 0.275 234 S C 1.856 176.581 174.600 0.209 0.000 1.345 234 S CA -0.482 57.828 58.200 0.184 0.000 1.031 234 S CB 0.557 63.769 63.200 0.020 0.000 0.892 234 S HN 0.620 nan 8.310 nan 0.000 0.529 235 L N 1.230 122.565 121.223 0.187 0.000 1.976 235 L HA -0.211 4.127 4.340 -0.004 0.000 0.223 235 L C 2.465 179.425 176.870 0.150 0.000 1.081 235 L CA 2.250 57.186 54.840 0.160 0.000 0.784 235 L CB -0.557 41.554 42.059 0.086 0.000 0.896 235 L HN 0.830 nan 8.230 nan 0.000 0.438 236 L N -0.541 120.717 121.223 0.059 0.000 1.989 236 L HA -0.296 4.042 4.340 -0.004 0.000 0.211 236 L C 2.307 179.265 176.870 0.146 0.000 1.071 236 L CA 2.227 57.111 54.840 0.074 0.000 0.749 236 L CB -0.891 41.131 42.059 -0.061 0.000 0.890 236 L HN 0.376 nan 8.230 nan 0.000 0.431 237 H N -0.991 118.184 119.070 0.176 0.000 2.495 237 H HA 0.067 4.621 4.556 -0.004 0.000 0.287 237 H C 2.164 177.578 175.328 0.143 0.000 1.033 237 H CA 0.541 56.667 56.048 0.130 0.000 1.307 237 H CB -0.025 29.788 29.762 0.085 0.000 1.401 237 H HN 0.565 nan 8.280 nan 0.000 0.555 238 A N 1.214 124.232 122.820 0.330 0.000 1.902 238 A HA -0.152 4.165 4.320 -0.004 0.000 0.217 238 A C 2.525 180.356 177.584 0.411 0.000 1.181 238 A CA 1.463 53.737 52.037 0.395 0.000 0.623 238 A CB -0.887 18.373 19.000 0.434 0.000 0.818 238 A HN 0.464 nan 8.150 nan 0.000 0.443 239 A N -0.171 122.810 122.820 0.269 0.000 1.898 239 A HA -0.158 4.160 4.320 -0.004 0.000 0.216 239 A C 1.805 179.195 177.584 -0.322 0.000 1.181 239 A CA 1.686 53.565 52.037 -0.262 0.000 0.620 239 A CB -0.566 18.005 19.000 -0.715 0.000 0.819 239 A HN 0.484 nan 8.150 nan 0.000 0.442 240 D N 0.403 120.786 120.400 -0.028 0.000 2.116 240 D HA -0.162 4.476 4.640 -0.004 0.000 0.193 240 D C 1.271 177.592 176.300 0.034 0.000 0.998 240 D CA 1.588 55.633 54.000 0.074 0.000 0.836 240 D CB -0.400 40.511 40.800 0.184 0.000 0.951 240 D HN 0.364 nan 8.370 nan 0.000 0.449 241 D N 0.156 120.592 120.400 0.060 0.000 2.123 241 D HA -0.159 4.479 4.640 -0.004 0.000 0.196 241 D C 1.988 178.448 176.300 0.266 0.000 0.992 241 D CA 0.671 54.704 54.000 0.054 0.000 0.833 241 D CB -0.258 40.580 40.800 0.064 0.000 0.954 241 D HN 0.153 nan 8.370 nan 0.000 0.455 242 M N 0.705 120.445 119.600 0.233 0.000 2.132 242 M HA -0.131 4.346 4.480 -0.004 0.000 0.263 242 M C 1.754 178.133 176.300 0.131 0.000 1.065 242 M CA 1.440 56.881 55.300 0.236 0.000 1.122 242 M CB -0.317 32.340 32.600 0.094 0.000 1.365 242 M HN -0.184 nan 8.290 nan 0.000 0.411 243 Q N -0.240 119.559 119.800 -0.002 0.000 2.084 243 Q HA -0.136 4.202 4.340 -0.004 0.000 0.202 243 Q C 2.196 178.243 176.000 0.078 0.000 0.978 243 Q CA 1.555 57.346 55.803 -0.020 0.000 0.844 243 Q CB -0.951 27.762 28.738 -0.042 0.000 0.898 243 Q HN 0.542 nan 8.270 nan 0.000 0.426 244 L N -0.196 121.123 121.223 0.160 0.000 2.109 244 L HA -0.127 4.211 4.340 -0.004 0.000 0.207 244 L C 2.243 179.320 176.870 0.346 0.000 1.086 244 L CA 1.434 56.429 54.840 0.258 0.000 0.760 244 L CB -0.793 41.413 42.059 0.246 0.000 0.910 244 L HN 0.130 nan 8.230 nan 0.000 0.437 245 Y N 0.739 121.162 120.300 0.206 0.000 2.097 245 Y HA -0.311 4.237 4.550 -0.003 0.000 0.282 245 Y C 2.429 178.307 175.900 -0.037 0.000 1.152 245 Y CA 2.346 60.425 58.100 -0.035 0.000 1.136 245 Y CB -0.245 38.244 38.460 0.048 0.000 0.975 245 Y HN 0.172 nan 8.280 nan 0.000 0.498 246 K N -1.173 119.175 120.400 -0.087 0.000 2.057 246 K HA -0.251 4.067 4.320 -0.004 0.000 0.207 246 K C 2.042 178.535 176.600 -0.178 0.000 1.049 246 K CA 1.770 57.825 56.287 -0.387 0.000 0.931 246 K CB -0.699 31.456 32.500 -0.574 0.000 0.714 246 K HN 0.430 nan 8.250 nan 0.000 0.440 247 Y N 1.531 121.737 120.300 -0.157 0.000 2.165 247 Y HA -0.209 4.339 4.550 -0.003 0.000 0.286 247 Y C 1.796 177.646 175.900 -0.083 0.000 1.155 247 Y CA 1.390 59.421 58.100 -0.114 0.000 1.164 247 Y CB -0.099 38.334 38.460 -0.046 0.000 0.978 247 Y HN -0.037 nan 8.280 nan 0.000 0.513 248 I N -0.822 119.729 120.570 -0.031 0.000 2.333 248 I HA -0.261 3.907 4.170 -0.004 0.000 0.246 248 I C 2.001 178.019 176.117 -0.165 0.000 1.106 248 I CA 0.413 61.729 61.300 0.026 0.000 1.411 248 I CB -0.261 37.805 38.000 0.111 0.000 1.082 248 I HN 0.192 nan 8.210 nan 0.000 0.420 249 I N 1.129 121.490 120.570 -0.348 0.000 2.142 249 I HA -0.281 3.887 4.170 -0.004 0.000 0.240 249 I C 2.403 178.295 176.117 -0.376 0.000 1.078 249 I CA 1.761 62.766 61.300 -0.491 0.000 1.343 249 I CB -1.257 36.187 38.000 -0.927 0.000 1.046 249 I HN 0.226 nan 8.210 nan 0.000 0.405 250 K N 0.529 120.750 120.400 -0.298 0.000 2.063 250 K HA -0.153 4.165 4.320 -0.004 0.000 0.208 250 K C 1.830 178.249 176.600 -0.302 0.000 1.048 250 K CA 1.333 57.490 56.287 -0.216 0.000 0.928 250 K CB -0.120 32.282 32.500 -0.163 0.000 0.713 250 K HN 0.390 nan 8.250 nan 0.000 0.442 251 N N -0.187 118.135 118.700 -0.630 0.000 2.368 251 N HA -0.037 4.701 4.740 -0.004 0.000 0.176 251 N C 1.573 176.620 175.510 -0.771 0.000 1.021 251 N CA 0.991 53.455 53.050 -0.976 0.000 0.888 251 N CB 0.104 37.417 38.487 -1.956 0.000 0.995 251 N HN 0.137 nan 8.380 nan 0.000 0.437 252 T N 1.528 115.824 114.554 -0.430 0.000 2.684 252 T HA -0.116 4.232 4.350 -0.004 0.000 0.267 252 T C 2.090 176.783 174.700 -0.013 0.000 1.036 252 T CA 1.447 63.548 62.100 0.003 0.000 1.148 252 T CB -0.267 68.655 68.868 0.090 0.000 0.863 252 T HN 0.288 nan 8.240 nan 0.000 0.436 253 A N 1.140 123.934 122.820 -0.044 0.000 1.902 253 A HA -0.122 4.196 4.320 -0.004 0.000 0.217 253 A C 2.172 179.788 177.584 0.053 0.000 1.181 253 A CA 1.328 53.379 52.037 0.023 0.000 0.623 253 A CB -1.076 17.941 19.000 0.028 0.000 0.818 253 A HN 0.725 nan 8.150 nan 0.000 0.443 254 W N 0.562 121.772 121.300 -0.150 0.000 2.381 254 W HA -0.156 4.502 4.660 -0.003 0.000 0.301 254 W C 2.051 178.517 176.519 -0.088 0.000 1.205 254 W CA 1.879 59.150 57.345 -0.122 0.000 1.285 254 W CB -0.324 29.022 29.460 -0.190 0.000 1.133 254 W HN 0.486 nan 8.180 nan 0.000 0.521 255 Q N -0.447 119.410 119.800 0.095 0.000 2.291 255 Q HA -0.130 4.208 4.340 -0.004 0.000 0.206 255 Q C 0.827 176.835 176.000 0.012 0.000 0.976 255 Q CA 0.863 56.707 55.803 0.067 0.000 0.875 255 Q CB -0.216 28.599 28.738 0.127 0.000 0.927 255 Q HN 0.310 nan 8.270 nan 0.000 0.450 256 N N -0.761 117.936 118.700 -0.004 0.000 2.321 256 N HA 0.097 4.835 4.740 -0.004 0.000 0.242 256 N C 0.163 175.646 175.510 -0.046 0.000 1.141 256 N CA 0.552 53.598 53.050 -0.007 0.000 0.864 256 N CB 1.486 39.991 38.487 0.030 0.000 1.100 256 N HN 0.256 nan 8.380 nan 0.000 0.510 257 G N 1.180 109.902 108.800 -0.130 0.000 2.153 257 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.252 257 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.252 257 G C 0.161 174.971 174.900 -0.150 0.000 0.994 257 G CA 0.440 45.434 45.100 -0.177 0.000 0.698 257 G HN 0.214 nan 8.290 nan 0.000 0.521 258 K N -0.828 119.504 120.400 -0.114 0.000 2.331 258 K HA 0.826 5.143 4.320 -0.004 0.000 0.238 258 K C -0.536 176.065 176.600 0.002 0.000 1.058 258 K CA -0.250 56.031 56.287 -0.010 0.000 0.871 258 K CB 1.770 34.320 32.500 0.084 0.000 1.292 258 K HN 0.259 nan 8.250 nan 0.000 0.470 259 T N -0.199 114.433 114.554 0.131 0.000 2.971 259 T HA 0.420 4.768 4.350 -0.004 0.000 0.304 259 T C -1.412 173.446 174.700 0.263 0.000 1.038 259 T CA -0.559 61.689 62.100 0.246 0.000 1.007 259 T CB 1.053 70.085 68.868 0.272 0.000 1.055 259 T HN 0.149 nan 8.240 nan 0.000 0.451 260 V N 4.046 124.096 119.914 0.226 0.000 2.547 260 V HA 0.774 4.892 4.120 -0.004 0.000 0.299 260 V C 0.470 176.692 176.094 0.213 0.000 1.040 260 V CA -0.519 61.875 62.300 0.157 0.000 0.913 260 V CB 1.944 33.756 31.823 -0.019 0.000 0.992 260 V HN 1.010 nan 8.190 nan 0.000 0.449 261 T N 3.360 118.052 114.554 0.230 0.000 2.876 261 T HA 0.533 4.881 4.350 -0.004 0.000 0.289 261 T C -0.215 174.575 174.700 0.150 0.000 1.014 261 T CA -0.258 61.993 62.100 0.251 0.000 0.986 261 T CB 0.791 69.836 68.868 0.296 0.000 1.021 261 T HN 0.378 nan 8.240 nan 0.000 0.458 262 F N 3.614 123.676 119.950 0.187 0.000 2.660 262 F HA 0.344 4.869 4.527 -0.004 0.000 0.302 262 F C 1.309 177.206 175.800 0.162 0.000 1.103 262 F CA -0.653 57.464 58.000 0.195 0.000 1.340 262 F CB 0.163 39.249 39.000 0.145 0.000 1.048 262 F HN 0.528 nan 8.300 nan 0.000 0.551 263 M N 0.005 119.764 119.600 0.265 0.000 2.252 263 M HA 0.202 4.680 4.480 -0.004 0.000 0.333 263 M C -1.974 174.418 176.300 0.154 0.000 1.111 263 M CA -1.266 54.133 55.300 0.165 0.000 1.140 263 M CB 0.317 32.963 32.600 0.076 0.000 1.538 263 M HN -0.226 nan 8.290 nan 0.000 0.448 264 P HA -0.064 nan 4.420 nan 0.000 0.218 264 P C -0.255 177.091 177.300 0.077 0.000 1.149 264 P CA 1.618 64.766 63.100 0.081 0.000 0.817 264 P CB 0.141 31.851 31.700 0.018 0.000 0.785 265 K N -1.040 119.385 120.400 0.042 0.000 2.895 265 K HA 0.213 4.531 4.320 -0.004 0.000 0.191 265 K C -2.241 174.341 176.600 -0.030 0.000 1.117 265 K CA -1.537 54.766 56.287 0.025 0.000 0.988 265 K CB 0.525 33.032 32.500 0.012 0.000 1.181 265 K HN -0.121 nan 8.250 nan 0.000 0.598 266 P HA -0.006 nan 4.420 nan 0.000 0.224 266 P C -0.272 176.961 177.300 -0.112 0.000 1.157 266 P CA 0.391 63.425 63.100 -0.111 0.000 0.799 266 P CB 0.671 32.359 31.700 -0.021 0.000 0.809 267 L N -0.051 121.115 121.223 -0.095 0.000 2.313 267 L HA 0.412 4.750 4.340 -0.004 0.000 0.283 267 L C -0.085 176.852 176.870 0.111 0.000 1.013 267 L CA -1.367 53.457 54.840 -0.026 0.000 0.816 267 L CB 1.422 43.454 42.059 -0.045 0.000 1.236 267 L HN -0.166 nan 8.230 nan 0.000 0.419 268 F N 2.846 122.799 119.950 0.005 0.000 2.438 268 F HA 0.528 5.053 4.527 -0.004 0.000 0.356 268 F C 1.049 176.914 175.800 0.107 0.000 1.099 268 F CA -0.098 57.923 58.000 0.035 0.000 1.185 268 F CB 0.957 39.975 39.000 0.030 0.000 1.115 268 F HN 0.685 nan 8.300 nan 0.000 0.526 269 G N 3.649 112.118 108.800 -0.552 0.000 2.160 269 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.244 269 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.244 269 G C -0.579 174.279 174.900 -0.071 0.000 1.022 269 G CA 0.205 45.028 45.100 -0.462 0.000 0.741 269 G HN 0.870 nan 8.290 nan 0.000 0.508 270 D N -0.991 119.430 120.400 0.035 0.000 2.570 270 D HA 0.395 5.033 4.640 -0.004 0.000 0.244 270 D C 0.019 176.389 176.300 0.117 0.000 1.178 270 D CA -0.773 53.318 54.000 0.152 0.000 0.881 270 D CB 1.084 42.113 40.800 0.383 0.000 1.453 270 D HN 0.008 nan 8.370 nan 0.000 0.447 271 N N -0.236 118.548 118.700 0.140 0.000 2.356 271 N HA 0.222 4.960 4.740 -0.004 0.000 0.252 271 N C 0.186 175.806 175.510 0.183 0.000 1.241 271 N CA 0.602 53.711 53.050 0.098 0.000 0.861 271 N CB 0.625 39.132 38.487 0.033 0.000 1.075 271 N HN 0.391 nan 8.380 nan 0.000 0.461 272 G N 1.152 110.007 108.800 0.093 0.000 2.616 272 G HA2 0.305 4.263 3.960 -0.004 0.000 0.268 272 G HA3 0.305 4.263 3.960 -0.004 0.000 0.268 272 G C -0.837 174.131 174.900 0.113 0.000 1.213 272 G CA -0.490 44.679 45.100 0.116 0.000 0.926 272 G HN 0.538 nan 8.290 nan 0.000 0.523 273 S N -0.582 115.191 115.700 0.122 0.000 2.498 273 S HA 0.633 5.101 4.470 -0.004 0.000 0.324 273 S C 0.521 175.153 174.600 0.054 0.000 1.071 273 S CA -0.348 57.895 58.200 0.071 0.000 1.113 273 S CB 1.291 64.566 63.200 0.124 0.000 0.976 273 S HN 0.946 nan 8.310 nan 0.000 0.462 274 G N 1.651 110.443 108.800 -0.014 0.000 2.552 274 G HA2 0.700 4.658 3.960 -0.004 0.000 0.324 274 G HA3 0.700 4.658 3.960 -0.004 0.000 0.324 274 G C -0.966 173.912 174.900 -0.036 0.000 1.217 274 G CA -0.750 44.331 45.100 -0.033 0.000 0.989 274 G HN 0.606 nan 8.290 nan 0.000 0.490 275 M N 1.398 121.003 119.600 0.008 0.000 2.007 275 M HA 0.320 4.798 4.480 -0.004 0.000 0.285 275 M C -1.148 175.231 176.300 0.133 0.000 0.893 275 M CA -0.503 54.843 55.300 0.076 0.000 0.925 275 M CB 0.598 33.307 32.600 0.183 0.000 1.568 275 M HN 0.703 nan 8.290 nan 0.000 0.414 276 H N 2.915 122.039 119.070 0.089 0.000 2.767 276 H HA 0.236 4.790 4.556 -0.003 0.000 0.316 276 H C -0.643 174.734 175.328 0.082 0.000 1.059 276 H CA -0.517 55.553 56.048 0.038 0.000 1.461 276 H CB 0.642 30.415 29.762 0.018 0.000 1.475 276 H HN 0.630 nan 8.280 nan 0.000 0.531 277 C N 5.363 124.776 119.300 0.188 0.000 2.264 277 C HA 0.172 4.630 4.460 -0.004 0.000 0.322 277 C C 0.313 175.320 174.990 0.027 0.000 1.210 277 C CA -0.892 58.245 59.018 0.197 0.000 1.539 277 C CB -0.778 27.171 27.740 0.349 0.000 2.167 277 C HN 0.824 nan 8.230 nan 0.000 0.463 278 H N 2.414 121.494 119.070 0.016 0.000 2.610 278 H HA 0.333 4.887 4.556 -0.004 0.000 0.336 278 H C -0.293 174.860 175.328 -0.291 0.000 1.087 278 H CA 0.380 56.371 56.048 -0.094 0.000 1.405 278 H CB 1.063 30.775 29.762 -0.083 0.000 1.460 278 H HN 0.654 nan 8.280 nan 0.000 0.538 279 Q N 1.324 120.955 119.800 -0.282 0.000 2.345 279 Q HA 0.421 4.758 4.340 -0.004 0.000 0.275 279 Q C -1.113 174.632 176.000 -0.424 0.000 1.063 279 Q CA -0.854 54.597 55.803 -0.588 0.000 0.819 279 Q CB 2.835 31.165 28.738 -0.679 0.000 1.356 279 Q HN 0.787 nan 8.270 nan 0.000 0.418 280 S N 1.295 116.785 115.700 -0.351 0.000 2.550 280 S HA 0.691 5.159 4.470 -0.004 0.000 0.270 280 S C -1.366 173.252 174.600 0.029 0.000 1.145 280 S CA -0.842 57.267 58.200 -0.152 0.000 0.852 280 S CB 0.948 64.185 63.200 0.062 0.000 1.119 280 S HN 0.497 nan 8.310 nan 0.000 0.465 281 L N 1.381 122.638 121.223 0.056 0.000 2.325 281 L HA 0.702 5.040 4.340 -0.004 0.000 0.278 281 L C -1.220 175.835 176.870 0.308 0.000 1.023 281 L CA -0.511 54.428 54.840 0.165 0.000 0.811 281 L CB 1.218 43.320 42.059 0.072 0.000 1.249 281 L HN 0.729 nan 8.230 nan 0.000 0.431 282 W N 1.951 123.264 121.300 0.021 0.000 2.936 282 W HA 0.593 5.251 4.660 -0.004 0.000 0.338 282 W C -0.459 176.082 176.519 0.036 0.000 1.121 282 W CA -0.697 56.688 57.345 0.065 0.000 1.209 282 W CB 1.791 31.366 29.460 0.192 0.000 1.420 282 W HN 0.195 nan 8.180 nan 0.000 0.516 283 K N 1.990 122.508 120.400 0.197 0.000 2.482 283 K HA 0.207 4.525 4.320 -0.004 0.000 0.251 283 K C -0.677 176.002 176.600 0.131 0.000 0.936 283 K CA -0.418 55.947 56.287 0.129 0.000 0.791 283 K CB 1.284 33.817 32.500 0.054 0.000 1.213 283 K HN 0.579 nan 8.250 nan 0.000 0.428 284 D N 3.049 123.526 120.400 0.127 0.000 2.686 284 D HA -0.201 4.437 4.640 -0.004 0.000 0.235 284 D C 0.586 176.980 176.300 0.156 0.000 1.160 284 D CA 1.720 55.787 54.000 0.112 0.000 0.645 284 D CB -1.015 39.826 40.800 0.068 0.000 1.039 284 D HN 1.101 nan 8.370 nan 0.000 0.423 285 G N -1.346 107.608 108.800 0.258 0.000 2.168 285 G HA2 -0.116 3.842 3.960 -0.004 0.000 0.263 285 G HA3 -0.116 3.842 3.960 -0.004 0.000 0.263 285 G C 0.334 175.497 174.900 0.438 0.000 0.977 285 G CA 0.812 46.125 45.100 0.355 0.000 0.659 285 G HN 1.214 nan 8.290 nan 0.000 0.533 286 A N 0.370 123.340 122.820 0.249 0.000 2.365 286 A HA 0.910 5.228 4.320 -0.004 0.000 0.318 286 A C -2.206 174.999 177.584 -0.631 0.000 1.091 286 A CA -1.480 50.486 52.037 -0.118 0.000 0.763 286 A CB 2.183 21.129 19.000 -0.090 0.000 1.248 286 A HN 0.138 nan 8.150 nan 0.000 0.442 287 P HA 0.272 nan 4.420 nan 0.000 0.274 287 P C -0.136 176.764 177.300 -0.667 0.000 1.231 287 P CA -0.052 62.080 63.100 -1.613 0.000 0.790 287 P CB 0.996 31.916 31.700 -1.298 0.000 0.951 288 L N 0.903 121.834 121.223 -0.487 0.000 2.966 288 L HA 0.196 4.534 4.340 -0.004 0.000 0.262 288 L C 1.837 178.615 176.870 -0.153 0.000 1.165 288 L CA 0.127 54.832 54.840 -0.225 0.000 0.978 288 L CB -0.050 41.930 42.059 -0.132 0.000 1.337 288 L HN 0.219 nan 8.230 nan 0.000 0.563 289 M N -0.941 118.561 119.600 -0.164 0.000 2.510 289 M HA 0.115 4.592 4.480 -0.004 0.000 0.256 289 M C 0.354 176.635 176.300 -0.032 0.000 1.132 289 M CA 0.516 55.756 55.300 -0.100 0.000 1.105 289 M CB -0.294 32.242 32.600 -0.107 0.000 1.375 289 M HN 0.015 nan 8.290 nan 0.000 0.477 290 Y N 1.497 121.700 120.300 -0.161 0.000 2.352 290 Y HA 0.404 4.952 4.550 -0.004 0.000 0.326 290 Y C -0.744 175.093 175.900 -0.104 0.000 1.166 290 Y CA -0.638 57.386 58.100 -0.126 0.000 1.182 290 Y CB 0.817 39.198 38.460 -0.132 0.000 1.216 290 Y HN 0.021 nan 8.280 nan 0.000 0.474 291 D N 3.829 123.716 120.400 -0.855 0.000 2.688 291 D HA 0.103 4.741 4.640 -0.004 0.000 0.210 291 D C -0.157 175.639 176.300 -0.839 0.000 1.333 291 D CA -0.294 53.300 54.000 -0.677 0.000 0.920 291 D CB 1.128 41.741 40.800 -0.312 0.000 1.554 291 D HN 0.800 nan 8.370 nan 0.000 0.579 292 E N 0.720 120.477 120.200 -0.738 0.000 2.160 292 E HA -0.186 4.162 4.350 -0.004 0.000 0.195 292 E C 1.697 178.155 176.600 -0.236 0.000 0.991 292 E CA 1.843 57.998 56.400 -0.409 0.000 0.810 292 E CB 0.060 29.683 29.700 -0.129 0.000 0.742 292 E HN 0.618 nan 8.360 nan 0.000 0.466 293 T N -1.202 113.235 114.554 -0.195 0.000 2.985 293 T HA 0.046 4.394 4.350 -0.004 0.000 0.266 293 T C 1.175 175.821 174.700 -0.090 0.000 1.076 293 T CA 0.370 62.404 62.100 -0.110 0.000 1.135 293 T CB -0.197 68.622 68.868 -0.081 0.000 0.890 293 T HN 0.134 nan 8.240 nan 0.000 0.480 294 G N 0.236 108.959 108.800 -0.127 0.000 2.572 294 G HA2 0.400 4.358 3.960 -0.004 0.000 0.261 294 G HA3 0.400 4.358 3.960 -0.004 0.000 0.261 294 G C -0.818 174.072 174.900 -0.017 0.000 1.197 294 G CA -0.898 44.165 45.100 -0.061 0.000 0.870 294 G HN 0.485 nan 8.290 nan 0.000 0.548 295 Y N 1.262 121.542 120.300 -0.032 0.000 2.620 295 Y HA 0.259 4.807 4.550 -0.004 0.000 0.330 295 Y C 1.069 176.979 175.900 0.017 0.000 1.186 295 Y CA 0.577 58.676 58.100 -0.002 0.000 1.467 295 Y CB 0.393 38.869 38.460 0.026 0.000 1.262 295 Y HN 1.378 nan 8.280 nan 0.000 0.550 296 A N 3.964 126.289 122.820 -0.824 0.000 2.826 296 A HA -0.144 4.174 4.320 -0.004 0.000 0.274 296 A C 1.598 179.035 177.584 -0.244 0.000 1.443 296 A CA 1.426 53.096 52.037 -0.613 0.000 0.833 296 A CB -2.377 16.174 19.000 -0.748 0.000 1.023 296 A HN 2.617 nan 8.150 nan 0.000 0.600 297 G N -2.782 105.892 108.800 -0.211 0.000 2.160 297 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.251 297 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.251 297 G C -0.024 174.733 174.900 -0.239 0.000 1.008 297 G CA 0.517 45.472 45.100 -0.242 0.000 0.724 297 G HN 1.479 nan 8.290 nan 0.000 0.514 298 L N 1.694 122.825 121.223 -0.152 0.000 2.289 298 L HA 0.555 4.893 4.340 -0.004 0.000 0.285 298 L C 1.347 178.137 176.870 -0.133 0.000 1.049 298 L CA -0.267 54.512 54.840 -0.102 0.000 0.804 298 L CB 1.552 43.598 42.059 -0.022 0.000 1.195 298 L HN 0.400 nan 8.230 nan 0.000 0.428 299 S N 0.511 116.129 115.700 -0.137 0.000 2.617 299 S HA 0.081 4.549 4.470 -0.004 0.000 0.259 299 S C 0.636 175.149 174.600 -0.145 0.000 1.301 299 S CA -0.607 57.513 58.200 -0.134 0.000 0.984 299 S CB 0.983 64.118 63.200 -0.109 0.000 0.954 299 S HN 0.609 nan 8.310 nan 0.000 0.572 300 D N 1.198 121.509 120.400 -0.147 0.000 2.123 300 D HA -0.059 4.579 4.640 -0.004 0.000 0.196 300 D C 2.033 178.186 176.300 -0.244 0.000 0.992 300 D CA 1.937 55.789 54.000 -0.246 0.000 0.833 300 D CB -1.007 39.726 40.800 -0.111 0.000 0.954 300 D HN 0.732 nan 8.370 nan 0.000 0.455 301 T N 0.435 114.954 114.554 -0.057 0.000 2.746 301 T HA -0.106 4.242 4.350 -0.004 0.000 0.267 301 T C 2.034 176.749 174.700 0.025 0.000 1.039 301 T CA 1.503 63.627 62.100 0.041 0.000 1.142 301 T CB -0.344 68.544 68.868 0.034 0.000 0.866 301 T HN 0.204 nan 8.240 nan 0.000 0.444 302 A N 1.801 124.587 122.820 -0.056 0.000 1.877 302 A HA -0.105 4.213 4.320 -0.004 0.000 0.216 302 A C 2.324 179.857 177.584 -0.085 0.000 1.186 302 A CA 1.847 53.839 52.037 -0.075 0.000 0.620 302 A CB -0.647 18.287 19.000 -0.109 0.000 0.822 302 A HN 0.428 nan 8.150 nan 0.000 0.443 303 R N -1.048 119.346 120.500 -0.176 0.000 2.081 303 R HA -0.197 4.141 4.340 -0.004 0.000 0.235 303 R C 1.995 178.191 176.300 -0.174 0.000 1.131 303 R CA 2.010 57.959 56.100 -0.252 0.000 0.960 303 R CB -0.473 29.665 30.300 -0.271 0.000 0.856 303 R HN 0.783 nan 8.270 nan 0.000 0.436 304 H N -1.902 117.149 119.070 -0.031 0.000 2.389 304 H HA -0.153 4.400 4.556 -0.004 0.000 0.299 304 H C 1.694 177.023 175.328 0.002 0.000 1.081 304 H CA 1.490 57.525 56.048 -0.021 0.000 1.345 304 H CB -0.110 29.648 29.762 -0.007 0.000 1.393 304 H HN 0.289 nan 8.280 nan 0.000 0.520 305 Y N 1.226 121.538 120.300 0.021 0.000 2.128 305 Y HA -0.259 4.289 4.550 -0.004 0.000 0.284 305 Y C 2.237 178.094 175.900 -0.072 0.000 1.154 305 Y CA 1.494 59.584 58.100 -0.015 0.000 1.149 305 Y CB -0.201 38.239 38.460 -0.034 0.000 0.976 305 Y HN 0.077 nan 8.280 nan 0.000 0.505 306 I N -0.208 120.427 120.570 0.108 0.000 2.163 306 I HA -0.339 3.829 4.170 -0.004 0.000 0.243 306 I C 2.691 178.757 176.117 -0.085 0.000 1.085 306 I CA 1.483 62.745 61.300 -0.062 0.000 1.347 306 I CB -1.079 36.713 38.000 -0.346 0.000 1.044 306 I HN 0.403 nan 8.210 nan 0.000 0.408 307 G N 0.541 109.300 108.800 -0.068 0.000 2.469 307 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.219 307 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.219 307 G C 1.702 176.574 174.900 -0.047 0.000 1.150 307 G CA 0.995 46.073 45.100 -0.037 0.000 0.763 307 G HN 0.518 nan 8.290 nan 0.000 0.561 308 G N 0.621 109.384 108.800 -0.062 0.000 2.418 308 G HA2 -0.110 3.847 3.960 -0.004 0.000 0.217 308 G HA3 -0.110 3.847 3.960 -0.004 0.000 0.217 308 G C 1.823 176.664 174.900 -0.098 0.000 1.158 308 G CA 0.702 45.761 45.100 -0.069 0.000 0.771 308 G HN 0.425 nan 8.290 nan 0.000 0.545 309 L N -0.146 120.987 121.223 -0.149 0.000 2.017 309 L HA -0.019 4.319 4.340 -0.004 0.000 0.208 309 L C 2.919 179.702 176.870 -0.144 0.000 1.073 309 L CA 0.745 55.455 54.840 -0.218 0.000 0.745 309 L CB -0.343 41.541 42.059 -0.292 0.000 0.894 309 L HN 0.198 nan 8.230 nan 0.000 0.432 310 L N -1.362 119.823 121.223 -0.064 0.000 2.109 310 L HA -0.215 4.123 4.340 -0.004 0.000 0.207 310 L C 2.636 179.499 176.870 -0.012 0.000 1.086 310 L CA 0.984 55.829 54.840 0.009 0.000 0.760 310 L CB -0.670 41.422 42.059 0.056 0.000 0.910 310 L HN 0.320 nan 8.230 nan 0.000 0.437 311 H N -0.691 118.272 119.070 -0.179 0.000 2.357 311 H HA -0.120 4.434 4.556 -0.004 0.000 0.301 311 H C 2.083 177.187 175.328 -0.373 0.000 1.082 311 H CA 1.611 57.482 56.048 -0.295 0.000 1.342 311 H CB 0.142 29.647 29.762 -0.428 0.000 1.389 311 H HN 0.253 nan 8.280 nan 0.000 0.511 312 H N -0.538 118.334 119.070 -0.331 0.000 2.553 312 H HA 0.290 4.844 4.556 -0.004 0.000 0.265 312 H C 2.171 177.388 175.328 -0.184 0.000 0.964 312 H CA 0.618 56.396 56.048 -0.450 0.000 1.156 312 H CB -0.100 29.163 29.762 -0.832 0.000 1.411 312 H HN 0.518 nan 8.280 nan 0.000 0.558 313 A N 2.324 125.146 122.820 0.003 0.000 1.915 313 A HA -0.184 4.134 4.320 -0.004 0.000 0.220 313 A C -0.132 177.552 177.584 0.168 0.000 1.198 313 A CA 1.776 53.895 52.037 0.136 0.000 0.647 313 A CB -1.415 17.693 19.000 0.181 0.000 0.825 313 A HN 0.304 nan 8.150 nan 0.000 0.456 314 P HA -0.142 nan 4.420 nan 0.000 0.218 314 P C 1.802 179.183 177.300 0.134 0.000 1.148 314 P CA 1.997 65.161 63.100 0.107 0.000 0.822 314 P CB -0.116 31.611 31.700 0.046 0.000 0.784 315 S N -1.836 113.955 115.700 0.153 0.000 2.456 315 S HA 0.015 4.482 4.470 -0.004 0.000 0.224 315 S C 1.805 176.562 174.600 0.261 0.000 1.035 315 S CA 0.065 58.385 58.200 0.201 0.000 0.940 315 S CB -1.355 62.002 63.200 0.261 0.000 0.799 315 S HN -0.048 nan 8.310 nan 0.000 0.508 316 L N 2.136 123.538 121.223 0.298 0.000 2.079 316 L HA 0.122 4.460 4.340 -0.004 0.000 0.210 316 L C 2.165 179.258 176.870 0.372 0.000 1.081 316 L CA 1.595 56.648 54.840 0.356 0.000 0.752 316 L CB -0.752 41.487 42.059 0.300 0.000 0.896 316 L HN 0.377 nan 8.230 nan 0.000 0.433 317 L N -0.687 120.739 121.223 0.338 0.000 2.349 317 L HA -0.182 4.156 4.340 -0.004 0.000 0.220 317 L C 2.510 179.560 176.870 0.300 0.000 1.130 317 L CA 0.889 55.933 54.840 0.340 0.000 0.791 317 L CB -1.139 41.137 42.059 0.362 0.000 0.918 317 L HN 0.401 nan 8.230 nan 0.000 0.444 318 A N -0.390 122.548 122.820 0.198 0.000 2.125 318 A HA -0.150 4.168 4.320 -0.004 0.000 0.219 318 A C 1.851 179.398 177.584 -0.062 0.000 1.156 318 A CA 1.465 53.537 52.037 0.059 0.000 0.671 318 A CB -0.394 18.538 19.000 -0.113 0.000 0.794 318 A HN 0.400 nan 8.150 nan 0.000 0.459 319 F N -1.195 118.888 119.950 0.222 0.000 2.592 319 F HA 0.031 4.556 4.527 -0.004 0.000 0.280 319 F C 2.660 178.587 175.800 0.213 0.000 1.083 319 F CA 1.090 59.176 58.000 0.144 0.000 1.365 319 F CB -0.076 38.883 39.000 -0.067 0.000 1.100 319 F HN 0.225 nan 8.300 nan 0.000 0.633 320 T N -2.758 112.036 114.554 0.399 0.000 3.043 320 T HA 0.063 4.411 4.350 -0.004 0.000 0.263 320 T C 0.419 175.255 174.700 0.226 0.000 1.094 320 T CA 0.718 63.017 62.100 0.333 0.000 1.127 320 T CB -0.395 68.715 68.868 0.403 0.000 0.905 320 T HN 0.029 nan 8.240 nan 0.000 0.490 321 N N 1.826 120.658 118.700 0.219 0.000 2.703 321 N HA 0.308 5.046 4.740 -0.004 0.000 0.283 321 N C -2.593 173.036 175.510 0.198 0.000 1.851 321 N CA -1.221 51.891 53.050 0.103 0.000 0.826 321 N CB 1.839 40.289 38.487 -0.061 0.000 1.239 321 N HN 0.226 nan 8.380 nan 0.000 0.495 322 P HA 0.000 nan 4.420 nan 0.000 0.249 322 P C -0.169 177.249 177.300 0.197 0.000 1.229 322 P CA 0.604 63.875 63.100 0.285 0.000 0.788 322 P CB 0.103 32.051 31.700 0.413 0.000 1.072 323 T N -4.663 110.001 114.554 0.183 0.000 2.942 323 T HA 0.362 4.710 4.350 -0.004 0.000 0.289 323 T C 1.213 176.036 174.700 0.205 0.000 1.044 323 T CA -0.696 61.483 62.100 0.131 0.000 1.023 323 T CB 1.390 70.302 68.868 0.073 0.000 1.123 323 T HN -0.286 nan 8.240 nan 0.000 0.512 324 V N 1.716 121.709 119.914 0.133 0.000 2.332 324 V HA -0.186 3.932 4.120 -0.004 0.000 0.248 324 V C 2.891 179.084 176.094 0.165 0.000 1.055 324 V CA 2.229 64.623 62.300 0.158 0.000 1.038 324 V CB -1.040 30.813 31.823 0.051 0.000 0.651 324 V HN 1.022 nan 8.190 nan 0.000 0.450 325 N N 0.163 118.900 118.700 0.062 0.000 2.289 325 N HA -0.170 4.568 4.740 -0.004 0.000 0.184 325 N C 1.890 177.396 175.510 -0.006 0.000 1.016 325 N CA 1.496 54.555 53.050 0.014 0.000 0.872 325 N CB 0.019 38.484 38.487 -0.036 0.000 0.973 325 N HN 0.493 nan 8.380 nan 0.000 0.433 326 S N -0.050 115.621 115.700 -0.048 0.000 2.392 326 S HA -0.165 4.302 4.470 -0.004 0.000 0.232 326 S C 1.143 175.486 174.600 -0.428 0.000 1.041 326 S CA 1.202 59.238 58.200 -0.274 0.000 1.026 326 S CB -0.404 62.519 63.200 -0.463 0.000 0.845 326 S HN 0.503 nan 8.310 nan 0.000 0.465 327 Y N 0.678 121.002 120.300 0.040 0.000 2.490 327 Y HA 0.227 4.775 4.550 -0.004 0.000 0.281 327 Y C 1.880 177.803 175.900 0.038 0.000 1.174 327 Y CA 0.191 58.318 58.100 0.044 0.000 1.295 327 Y CB -0.004 38.483 38.460 0.044 0.000 1.062 327 Y HN 0.019 nan 8.280 nan 0.000 0.522 328 K N -0.057 120.383 120.400 0.067 0.000 2.361 328 K HA 0.038 4.356 4.320 -0.004 0.000 0.196 328 K C 2.068 178.666 176.600 -0.003 0.000 1.039 328 K CA 0.343 56.657 56.287 0.045 0.000 1.001 328 K CB 0.163 32.684 32.500 0.034 0.000 0.795 328 K HN 0.168 nan 8.250 nan 0.000 0.495 329 R N 0.070 120.550 120.500 -0.034 0.000 2.087 329 R HA 0.161 4.498 4.340 -0.004 0.000 0.216 329 R C 0.169 176.447 176.300 -0.036 0.000 1.114 329 R CA 0.373 56.443 56.100 -0.049 0.000 1.002 329 R CB 0.150 30.422 30.300 -0.045 0.000 0.903 329 R HN 0.048 nan 8.270 nan 0.000 0.445 330 L N 4.073 125.272 121.223 -0.040 0.000 2.416 330 L HA 0.166 4.504 4.340 -0.004 0.000 0.243 330 L C -0.585 176.362 176.870 0.129 0.000 1.373 330 L CA -0.531 54.329 54.840 0.033 0.000 1.227 330 L CB 0.408 42.466 42.059 -0.002 0.000 1.428 330 L HN 0.064 nan 8.230 nan 0.000 0.425 331 V N -0.997 118.999 119.914 0.137 0.000 2.394 331 V HA 0.321 4.439 4.120 -0.004 0.000 0.282 331 V C -1.641 174.663 176.094 0.351 0.000 1.031 331 V CA -2.008 60.431 62.300 0.232 0.000 0.881 331 V CB 1.126 33.059 31.823 0.184 0.000 0.982 331 V HN 0.202 nan 8.190 nan 0.000 0.451 332 P HA -0.052 nan 4.420 nan 0.000 0.228 332 P C 0.984 178.334 177.300 0.083 0.000 1.143 332 P CA 1.758 64.952 63.100 0.158 0.000 0.771 332 P CB -0.021 31.749 31.700 0.117 0.000 0.764 333 G N -3.434 105.390 108.800 0.039 0.000 4.683 333 G HA2 0.353 4.311 3.960 -0.004 0.000 0.273 333 G HA3 0.353 4.311 3.960 -0.004 0.000 0.273 333 G C -0.635 173.824 174.900 -0.735 0.000 1.065 333 G CA -0.102 44.777 45.100 -0.367 0.000 0.837 333 G HN 0.104 nan 8.290 nan 0.000 0.526 334 Y N -0.802 119.523 120.300 0.041 0.000 3.320 334 Y HA 0.356 4.904 4.550 -0.004 0.000 0.276 334 Y C 1.262 177.182 175.900 0.033 0.000 2.015 334 Y CA -0.948 57.173 58.100 0.035 0.000 0.982 334 Y CB 0.404 38.886 38.460 0.036 0.000 1.555 334 Y HN -0.023 nan 8.280 nan 0.000 0.545 335 E N 0.860 121.203 120.200 0.239 0.000 2.502 335 E HA 0.209 4.557 4.350 -0.004 0.000 0.194 335 E C 0.156 176.828 176.600 0.120 0.000 1.062 335 E CA 0.374 56.854 56.400 0.134 0.000 0.867 335 E CB -0.127 29.634 29.700 0.102 0.000 0.888 335 E HN 0.465 nan 8.360 nan 0.000 0.510 336 A N 4.202 127.117 122.820 0.158 0.000 2.583 336 A HA -0.001 4.317 4.320 -0.004 0.000 0.249 336 A C -1.815 175.825 177.584 0.093 0.000 1.035 336 A CA -0.706 51.404 52.037 0.122 0.000 0.777 336 A CB -0.289 18.808 19.000 0.161 0.000 0.942 336 A HN -0.043 nan 8.150 nan 0.000 0.516 337 P HA 0.047 nan 4.420 nan 0.000 0.238 337 P C 0.305 177.641 177.300 0.060 0.000 1.729 337 P CA 0.476 63.606 63.100 0.049 0.000 1.055 337 P CB -0.644 31.063 31.700 0.012 0.000 1.980 338 I N -2.935 117.688 120.570 0.088 0.000 4.227 338 I HA 0.279 4.447 4.170 -0.004 0.000 0.334 338 I C 0.154 176.339 176.117 0.114 0.000 1.341 338 I CA -0.366 61.000 61.300 0.109 0.000 1.123 338 I CB -0.142 37.931 38.000 0.121 0.000 1.097 338 I HN -0.173 nan 8.210 nan 0.000 0.399 339 N N 3.339 122.100 118.700 0.103 0.000 2.411 339 N HA 0.298 5.036 4.740 -0.004 0.000 0.259 339 N C -0.111 175.470 175.510 0.119 0.000 1.103 339 N CA -0.039 53.069 53.050 0.096 0.000 0.954 339 N CB 1.955 40.487 38.487 0.075 0.000 1.085 339 N HN 0.327 nan 8.380 nan 0.000 0.485 340 L N 2.954 124.247 121.223 0.117 0.000 2.697 340 L HA 0.068 4.406 4.340 -0.004 0.000 0.239 340 L C 0.261 177.210 176.870 0.131 0.000 1.430 340 L CA -0.300 54.621 54.840 0.134 0.000 1.193 340 L CB -0.835 41.290 42.059 0.111 0.000 1.516 340 L HN 0.254 nan 8.230 nan 0.000 0.439 341 V N -2.604 117.397 119.914 0.144 0.000 3.102 341 V HA 0.575 4.692 4.120 -0.004 0.000 0.312 341 V C -0.648 175.585 176.094 0.233 0.000 1.135 341 V CA -1.117 61.275 62.300 0.153 0.000 1.022 341 V CB 1.680 33.540 31.823 0.062 0.000 1.056 341 V HN 0.287 nan 8.190 nan 0.000 0.436 342 Y N 0.189 120.527 120.300 0.064 0.000 2.457 342 Y HA 0.918 5.466 4.550 -0.004 0.000 0.333 342 Y C 0.069 176.025 175.900 0.093 0.000 1.119 342 Y CA -0.250 57.902 58.100 0.087 0.000 1.143 342 Y CB 1.920 40.439 38.460 0.098 0.000 1.230 342 Y HN 0.984 nan 8.280 nan 0.000 0.469 343 S N 0.789 116.551 115.700 0.102 0.000 2.615 343 S HA 0.229 4.697 4.470 -0.004 0.000 0.269 343 S C -0.459 174.207 174.600 0.109 0.000 1.161 343 S CA -0.672 57.552 58.200 0.040 0.000 0.817 343 S CB 2.187 65.401 63.200 0.024 0.000 1.131 343 S HN 0.931 nan 8.310 nan 0.000 0.467 344 Q N -0.321 119.535 119.800 0.093 0.000 2.322 344 Q HA 0.384 4.721 4.340 -0.004 0.000 0.250 344 Q C 1.468 177.492 176.000 0.039 0.000 0.853 344 Q CA -0.010 55.827 55.803 0.057 0.000 0.951 344 Q CB 0.273 29.023 28.738 0.020 0.000 1.114 344 Q HN 0.647 nan 8.270 nan 0.000 0.523 345 R N -0.810 119.715 120.500 0.042 0.000 2.412 345 R HA 0.183 4.521 4.340 -0.004 0.000 0.212 345 R C 0.149 176.467 176.300 0.031 0.000 0.878 345 R CA -0.158 55.962 56.100 0.033 0.000 1.022 345 R CB 0.439 30.758 30.300 0.031 0.000 1.265 345 R HN -0.055 nan 8.270 nan 0.000 0.620 346 N N 2.691 121.409 118.700 0.030 0.000 2.399 346 N HA -0.014 4.724 4.740 -0.004 0.000 0.259 346 N C -0.323 175.204 175.510 0.028 0.000 1.160 346 N CA 0.269 53.336 53.050 0.028 0.000 0.946 346 N CB 0.663 39.164 38.487 0.024 0.000 1.156 346 N HN 0.042 nan 8.380 nan 0.000 0.489 347 R N 2.445 122.962 120.500 0.028 0.000 4.779 347 R HA 0.054 4.391 4.340 -0.004 0.000 0.217 347 R C 0.327 176.645 176.300 0.030 0.000 1.934 347 R CA 0.075 56.187 56.100 0.020 0.000 1.623 347 R CB -0.330 29.987 30.300 0.029 0.000 1.364 347 R HN 0.456 nan 8.270 nan 0.000 0.799 348 S N -1.451 114.270 115.700 0.035 0.000 2.760 348 S HA 0.259 4.726 4.470 -0.004 0.000 0.263 348 S C -0.423 174.211 174.600 0.056 0.000 1.007 348 S CA -0.072 58.157 58.200 0.049 0.000 1.358 348 S CB 0.590 63.821 63.200 0.050 0.000 1.228 348 S HN 0.372 nan 8.310 nan 0.000 0.684 349 A N 0.558 123.412 122.820 0.056 0.000 2.303 349 A HA 0.574 4.891 4.320 -0.004 0.000 0.317 349 A C 1.471 179.117 177.584 0.103 0.000 1.149 349 A CA -0.297 51.791 52.037 0.086 0.000 0.822 349 A CB 0.178 19.232 19.000 0.091 0.000 1.131 349 A HN 0.517 nan 8.150 nan 0.000 0.493 350 C N 0.864 120.260 119.300 0.160 0.000 2.398 350 C HA -0.029 4.429 4.460 -0.004 0.000 0.276 350 C C 1.140 176.327 174.990 0.329 0.000 1.222 350 C CA 0.793 59.958 59.018 0.245 0.000 1.746 350 C CB -0.937 27.047 27.740 0.406 0.000 2.039 350 C HN 0.532 nan 8.230 nan 0.000 0.470 351 V N 1.327 121.422 119.914 0.301 0.000 2.384 351 V HA 0.414 4.532 4.120 -0.004 0.000 0.287 351 V C 0.015 176.226 176.094 0.195 0.000 1.020 351 V CA -0.272 62.192 62.300 0.274 0.000 0.850 351 V CB 1.210 33.183 31.823 0.249 0.000 0.987 351 V HN 0.341 nan 8.190 nan 0.000 0.436 352 R N 4.287 124.853 120.500 0.110 0.000 2.589 352 R HA 0.613 4.951 4.340 -0.004 0.000 0.293 352 R C -1.292 175.049 176.300 0.069 0.000 0.963 352 R CA -0.846 55.298 56.100 0.074 0.000 0.905 352 R CB 1.636 31.931 30.300 -0.007 0.000 1.144 352 R HN 0.515 nan 8.270 nan 0.000 0.459 353 I N 5.917 126.542 120.570 0.091 0.000 2.337 353 I HA 0.274 4.441 4.170 -0.004 0.000 0.285 353 I C -2.070 174.069 176.117 0.037 0.000 1.041 353 I CA -2.975 58.365 61.300 0.066 0.000 1.199 353 I CB 0.733 38.785 38.000 0.086 0.000 1.370 353 I HN 0.345 nan 8.210 nan 0.000 0.470 354 P HA 0.164 nan 4.420 nan 0.000 0.266 354 P C -0.086 177.230 177.300 0.027 0.000 1.195 354 P CA -0.016 63.114 63.100 0.050 0.000 0.768 354 P CB 0.958 32.717 31.700 0.099 0.000 0.838 355 I N 2.689 123.270 120.570 0.019 0.000 2.379 355 I HA 0.091 4.259 4.170 -0.004 0.000 0.290 355 I C 1.326 177.445 176.117 0.004 0.000 1.063 355 I CA 0.314 61.616 61.300 0.004 0.000 1.351 355 I CB 0.387 38.387 38.000 -0.000 0.000 1.410 355 I HN 0.417 nan 8.210 nan 0.000 0.505 356 T N 1.049 115.602 114.554 -0.001 0.000 3.058 356 T HA 0.444 4.791 4.350 -0.004 0.000 0.278 356 T C 0.913 175.599 174.700 -0.023 0.000 0.974 356 T CA 0.021 62.113 62.100 -0.013 0.000 0.893 356 T CB 0.477 69.334 68.868 -0.018 0.000 1.138 356 T HN 0.905 nan 8.240 nan 0.000 0.529 357 G N 2.503 111.299 108.800 -0.006 0.000 2.550 357 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.277 357 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.277 357 G C 0.932 175.839 174.900 0.012 0.000 1.190 357 G CA 0.861 45.960 45.100 -0.001 0.000 0.971 357 G HN 1.334 nan 8.290 nan 0.000 0.559 358 S N -0.064 115.619 115.700 -0.028 0.000 2.539 358 S HA 0.259 4.727 4.470 -0.004 0.000 0.221 358 S C 0.656 175.060 174.600 -0.327 0.000 0.987 358 S CA 0.941 59.108 58.200 -0.055 0.000 0.929 358 S CB 0.216 63.435 63.200 0.031 0.000 0.832 358 S HN 1.052 nan 8.310 nan 0.000 0.492 359 N N 4.180 122.718 118.700 -0.271 0.000 2.416 359 N HA 0.193 4.931 4.740 -0.004 0.000 0.271 359 N C -1.292 173.919 175.510 -0.499 0.000 1.245 359 N CA -1.891 50.978 53.050 -0.302 0.000 0.940 359 N CB 1.057 39.451 38.487 -0.154 0.000 1.175 359 N HN 0.113 nan 8.380 nan 0.000 0.483 360 P HA -0.141 nan 4.420 nan 0.000 0.218 360 P C 0.573 177.673 177.300 -0.333 0.000 1.149 360 P CA 1.346 63.980 63.100 -0.777 0.000 0.817 360 P CB 0.366 31.747 31.700 -0.533 0.000 0.785 361 K N 0.190 120.479 120.400 -0.184 0.000 2.097 361 K HA -0.040 4.277 4.320 -0.004 0.000 0.206 361 K C 2.214 178.870 176.600 0.093 0.000 1.049 361 K CA 1.524 57.835 56.287 0.041 0.000 0.933 361 K CB -0.555 32.057 32.500 0.188 0.000 0.717 361 K HN 0.061 nan 8.250 nan 0.000 0.442 362 A N 1.576 124.383 122.820 -0.022 0.000 2.167 362 A HA -0.049 4.269 4.320 -0.004 0.000 0.214 362 A C 0.903 178.469 177.584 -0.030 0.000 1.151 362 A CA 0.302 52.323 52.037 -0.026 0.000 0.735 362 A CB -0.085 18.888 19.000 -0.045 0.000 0.802 362 A HN 0.013 nan 8.150 nan 0.000 0.467 363 K N 1.611 121.991 120.400 -0.032 0.000 2.451 363 K HA 0.202 4.520 4.320 -0.004 0.000 0.280 363 K C 0.342 176.932 176.600 -0.016 0.000 1.020 363 K CA 0.365 56.656 56.287 0.005 0.000 1.008 363 K CB 0.022 32.576 32.500 0.090 0.000 0.917 363 K HN 0.673 nan 8.250 nan 0.000 0.478 364 R N 2.304 122.789 120.500 -0.025 0.000 2.741 364 R HA 0.500 4.838 4.340 -0.004 0.000 0.274 364 R C -1.522 174.742 176.300 -0.060 0.000 1.029 364 R CA -1.127 54.933 56.100 -0.067 0.000 0.880 364 R CB 0.177 30.439 30.300 -0.063 0.000 1.264 364 R HN 0.307 nan 8.270 nan 0.000 0.465 365 L N -1.789 119.365 121.223 -0.114 0.000 2.346 365 L HA 0.646 4.984 4.340 -0.004 0.000 0.276 365 L C -0.470 176.347 176.870 -0.089 0.000 1.006 365 L CA -0.637 54.156 54.840 -0.078 0.000 0.817 365 L CB 1.960 43.963 42.059 -0.092 0.000 1.272 365 L HN 0.781 nan 8.230 nan 0.000 0.421 366 E N 2.397 122.546 120.200 -0.086 0.000 2.092 366 E HA 0.295 4.643 4.350 -0.004 0.000 0.271 366 E C -1.664 174.951 176.600 0.025 0.000 0.919 366 E CA -0.748 55.525 56.400 -0.211 0.000 0.760 366 E CB 0.927 30.369 29.700 -0.430 0.000 1.106 366 E HN 0.609 nan 8.360 nan 0.000 0.408 367 F N 4.728 124.633 119.950 -0.075 0.000 2.421 367 F HA 0.283 4.808 4.527 -0.003 0.000 0.358 367 F C 0.759 176.585 175.800 0.045 0.000 1.115 367 F CA -0.616 57.404 58.000 0.033 0.000 1.160 367 F CB 0.650 39.724 39.000 0.124 0.000 1.123 367 F HN 0.568 nan 8.300 nan 0.000 0.508 368 R N 1.924 122.320 120.500 -0.173 0.000 2.265 368 R HA 0.038 4.376 4.340 -0.004 0.000 0.194 368 R C 1.938 178.139 176.300 -0.166 0.000 0.931 368 R CA 0.678 56.679 56.100 -0.164 0.000 1.032 368 R CB 0.192 30.361 30.300 -0.220 0.000 0.980 368 R HN 0.551 nan 8.270 nan 0.000 0.497 369 S N 1.179 116.554 115.700 -0.543 0.000 2.383 369 S HA 0.013 4.481 4.470 -0.004 0.000 0.227 369 S C -1.802 172.649 174.600 -0.248 0.000 1.026 369 S CA 0.554 58.513 58.200 -0.402 0.000 0.981 369 S CB -0.698 62.194 63.200 -0.513 0.000 0.818 369 S HN 0.179 nan 8.310 nan 0.000 0.472 370 P HA 0.184 nan 4.420 nan 0.000 0.270 370 P C -0.536 176.784 177.300 0.034 0.000 1.227 370 P CA 0.069 63.154 63.100 -0.025 0.000 0.788 370 P CB 0.378 32.143 31.700 0.109 0.000 0.926 371 D N -2.130 118.312 120.400 0.071 0.000 2.714 371 D HA 0.320 4.958 4.640 -0.004 0.000 0.278 371 D C -0.240 176.146 176.300 0.144 0.000 1.102 371 D CA -0.655 53.400 54.000 0.092 0.000 1.108 371 D CB 0.090 40.922 40.800 0.053 0.000 1.444 371 D HN -0.017 nan 8.370 nan 0.000 0.568 372 S N -1.165 114.648 115.700 0.188 0.000 2.614 372 S HA 0.074 4.542 4.470 -0.004 0.000 0.230 372 S C 1.181 175.870 174.600 0.149 0.000 0.952 372 S CA 0.081 58.399 58.200 0.197 0.000 0.949 372 S CB -0.464 62.948 63.200 0.353 0.000 0.786 372 S HN 0.524 nan 8.310 nan 0.000 0.478 373 S N 0.479 116.264 115.700 0.142 0.000 2.593 373 S HA 0.291 4.759 4.470 -0.004 0.000 0.217 373 S C 1.067 175.743 174.600 0.127 0.000 0.966 373 S CA 0.194 58.471 58.200 0.128 0.000 0.914 373 S CB 0.250 63.515 63.200 0.108 0.000 0.776 373 S HN 0.461 nan 8.310 nan 0.000 0.523 374 G N 1.187 110.070 108.800 0.139 0.000 3.387 374 G HA2 0.394 4.352 3.960 -0.004 0.000 0.194 374 G HA3 0.394 4.352 3.960 -0.004 0.000 0.194 374 G C -1.018 173.970 174.900 0.147 0.000 1.417 374 G CA -0.545 44.674 45.100 0.197 0.000 0.777 374 G HN 0.331 nan 8.290 nan 0.000 0.721 375 N N 1.044 119.848 118.700 0.173 0.000 2.491 375 N HA 0.345 5.083 4.740 -0.004 0.000 0.274 375 N C -1.886 173.562 175.510 -0.103 0.000 1.023 375 N CA -1.837 51.265 53.050 0.087 0.000 0.902 375 N CB 2.820 41.438 38.487 0.219 0.000 1.267 375 N HN -0.037 nan 8.380 nan 0.000 0.503 376 P HA -0.076 nan 4.420 nan 0.000 0.221 376 P C 0.845 177.614 177.300 -0.886 0.000 1.150 376 P CA 1.026 63.626 63.100 -0.835 0.000 0.800 376 P CB 0.240 31.352 31.700 -0.980 0.000 0.787 377 Y N 0.400 120.472 120.300 -0.380 0.000 2.128 377 Y HA -0.143 4.405 4.550 -0.004 0.000 0.284 377 Y C 2.705 178.454 175.900 -0.252 0.000 1.154 377 Y CA 1.137 59.073 58.100 -0.274 0.000 1.149 377 Y CB -1.648 36.701 38.460 -0.186 0.000 0.976 377 Y HN -0.188 nan 8.280 nan 0.000 0.505 378 L N -0.979 120.208 121.223 -0.060 0.000 2.072 378 L HA -0.130 4.208 4.340 -0.004 0.000 0.205 378 L C 2.682 179.504 176.870 -0.080 0.000 1.079 378 L CA 0.920 55.670 54.840 -0.150 0.000 0.752 378 L CB -0.941 40.997 42.059 -0.202 0.000 0.906 378 L HN 0.221 nan 8.230 nan 0.000 0.436 379 A N 0.369 123.180 122.820 -0.015 0.000 1.877 379 A HA -0.192 4.125 4.320 -0.004 0.000 0.216 379 A C 2.051 179.789 177.584 0.257 0.000 1.186 379 A CA 1.462 53.586 52.037 0.146 0.000 0.620 379 A CB -0.674 18.415 19.000 0.148 0.000 0.822 379 A HN 0.272 nan 8.150 nan 0.000 0.443 380 F N 0.885 120.772 119.950 -0.105 0.000 2.134 380 F HA -0.084 4.441 4.527 -0.004 0.000 0.299 380 F C 2.837 178.467 175.800 -0.283 0.000 1.097 380 F CA 0.874 58.613 58.000 -0.434 0.000 1.264 380 F CB -1.324 37.153 39.000 -0.872 0.000 1.001 380 F HN 0.155 nan 8.300 nan 0.000 0.479 381 S N 0.246 115.974 115.700 0.047 0.000 2.356 381 S HA -0.146 4.322 4.470 -0.004 0.000 0.223 381 S C 2.399 177.111 174.600 0.187 0.000 1.032 381 S CA 1.142 59.395 58.200 0.088 0.000 1.005 381 S CB -0.700 62.491 63.200 -0.014 0.000 0.867 381 S HN 0.341 nan 8.310 nan 0.000 0.449 382 A N 1.369 124.271 122.820 0.136 0.000 1.933 382 A HA -0.054 4.264 4.320 -0.004 0.000 0.218 382 A C 2.153 179.825 177.584 0.147 0.000 1.175 382 A CA 1.421 53.443 52.037 -0.025 0.000 0.628 382 A CB -0.607 18.270 19.000 -0.205 0.000 0.814 382 A HN 0.459 nan 8.150 nan 0.000 0.444 383 M N -1.342 118.409 119.600 0.252 0.000 2.086 383 M HA -0.141 4.337 4.480 -0.004 0.000 0.261 383 M C 2.225 178.688 176.300 0.271 0.000 1.067 383 M CA 1.668 57.148 55.300 0.300 0.000 1.116 383 M CB -0.414 32.497 32.600 0.518 0.000 1.348 383 M HN 0.486 nan 8.290 nan 0.000 0.407 384 L N 0.469 121.933 121.223 0.403 0.000 2.042 384 L HA -0.218 4.120 4.340 -0.004 0.000 0.210 384 L C 2.302 179.261 176.870 0.148 0.000 1.076 384 L CA 1.818 56.876 54.840 0.362 0.000 0.749 384 L CB -0.442 41.878 42.059 0.434 0.000 0.893 384 L HN 0.257 nan 8.230 nan 0.000 0.432 385 M N -0.542 119.154 119.600 0.160 0.000 2.159 385 M HA -0.135 4.343 4.480 -0.004 0.000 0.263 385 M C 2.442 178.839 176.300 0.161 0.000 1.063 385 M CA 1.772 57.157 55.300 0.143 0.000 1.110 385 M CB -1.883 30.742 32.600 0.041 0.000 1.374 385 M HN 0.455 nan 8.290 nan 0.000 0.411 386 A N 0.330 123.228 122.820 0.129 0.000 1.877 386 A HA -0.002 4.315 4.320 -0.004 0.000 0.216 386 A C 2.481 179.946 177.584 -0.198 0.000 1.186 386 A CA 2.011 54.012 52.037 -0.059 0.000 0.620 386 A CB -1.474 17.470 19.000 -0.095 0.000 0.822 386 A HN 0.500 nan 8.150 nan 0.000 0.443 387 G N -0.212 108.274 108.800 -0.523 0.000 2.418 387 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.217 387 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.217 387 G C 1.556 176.170 174.900 -0.476 0.000 1.158 387 G CA 1.045 45.456 45.100 -1.149 0.000 0.771 387 G HN 0.423 nan 8.290 nan 0.000 0.545 388 L N 0.223 121.335 121.223 -0.186 0.000 2.056 388 L HA -0.053 4.285 4.340 -0.004 0.000 0.207 388 L C 2.522 179.428 176.870 0.060 0.000 1.078 388 L CA 1.532 56.392 54.840 0.033 0.000 0.749 388 L CB -0.423 41.744 42.059 0.180 0.000 0.901 388 L HN 0.228 nan 8.230 nan 0.000 0.433 389 D N 0.045 120.489 120.400 0.072 0.000 2.178 389 D HA -0.143 4.495 4.640 -0.004 0.000 0.201 389 D C 2.130 178.460 176.300 0.050 0.000 0.980 389 D CA 1.256 55.316 54.000 0.101 0.000 0.842 389 D CB 0.044 40.940 40.800 0.160 0.000 0.948 389 D HN 0.221 nan 8.370 nan 0.000 0.472 390 G N 0.024 108.825 108.800 0.001 0.000 2.408 390 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.217 390 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.217 390 G C 1.682 176.573 174.900 -0.014 0.000 1.150 390 G CA 0.642 45.729 45.100 -0.023 0.000 0.776 390 G HN 0.330 nan 8.290 nan 0.000 0.542 391 I N 0.158 120.738 120.570 0.016 0.000 2.193 391 I HA -0.076 4.092 4.170 -0.004 0.000 0.240 391 I C 2.771 178.859 176.117 -0.048 0.000 1.084 391 I CA 1.002 62.321 61.300 0.032 0.000 1.365 391 I CB -0.165 37.891 38.000 0.093 0.000 1.064 391 I HN 0.017 nan 8.210 nan 0.000 0.410 392 K N 0.691 121.084 120.400 -0.012 0.000 2.074 392 K HA -0.169 4.149 4.320 -0.004 0.000 0.209 392 K C 1.188 177.753 176.600 -0.058 0.000 1.048 392 K CA 1.398 57.675 56.287 -0.017 0.000 0.926 392 K CB -0.273 32.246 32.500 0.031 0.000 0.713 392 K HN 0.370 nan 8.250 nan 0.000 0.444 393 N N 0.961 119.617 118.700 -0.073 0.000 2.268 393 N HA 0.023 4.761 4.740 -0.004 0.000 0.204 393 N C -0.690 174.703 175.510 -0.195 0.000 1.124 393 N CA 0.139 53.127 53.050 -0.103 0.000 0.838 393 N CB 0.627 39.073 38.487 -0.069 0.000 0.994 393 N HN 0.084 nan 8.380 nan 0.000 0.489 394 K N 0.872 121.073 120.400 -0.332 0.000 3.177 394 K HA -0.175 4.143 4.320 -0.004 0.000 0.266 394 K C -0.312 176.036 176.600 -0.419 0.000 0.937 394 K CA 0.402 56.250 56.287 -0.732 0.000 0.702 394 K CB -1.454 30.680 32.500 -0.611 0.000 1.365 394 K HN 0.372 nan 8.250 nan 0.000 0.466 395 I N 1.862 122.310 120.570 -0.203 0.000 2.598 395 I HA -0.057 4.111 4.170 -0.004 0.000 0.284 395 I C 0.968 177.114 176.117 0.049 0.000 1.140 395 I CA 0.311 61.550 61.300 -0.101 0.000 1.420 395 I CB 0.360 38.273 38.000 -0.146 0.000 1.387 395 I HN 0.082 nan 8.210 nan 0.000 0.553 396 E N 8.598 128.814 120.200 0.026 0.000 2.167 396 E HA 0.318 4.665 4.350 -0.004 0.000 0.284 396 E C -2.048 174.569 176.600 0.028 0.000 1.016 396 E CA -1.749 54.691 56.400 0.066 0.000 0.817 396 E CB 0.827 30.559 29.700 0.053 0.000 1.080 396 E HN 0.358 nan 8.360 nan 0.000 0.397 397 P HA 0.102 nan 4.420 nan 0.000 0.274 397 P C -0.154 177.212 177.300 0.109 0.000 1.237 397 P CA -0.396 62.744 63.100 0.066 0.000 0.793 397 P CB 0.961 32.686 31.700 0.042 0.000 0.977 398 Q N 0.086 119.949 119.800 0.105 0.000 2.469 398 Q HA 0.220 4.557 4.340 -0.004 0.000 0.279 398 Q C 0.414 176.461 176.000 0.078 0.000 1.097 398 Q CA -0.091 55.756 55.803 0.074 0.000 0.951 398 Q CB 0.098 28.870 28.738 0.057 0.000 1.297 398 Q HN 0.588 nan 8.270 nan 0.000 0.465 399 A N 3.677 126.491 122.820 -0.010 0.000 2.567 399 A HA 0.147 4.465 4.320 -0.004 0.000 0.240 399 A C -1.942 175.505 177.584 -0.229 0.000 1.053 399 A CA -1.032 50.938 52.037 -0.111 0.000 0.755 399 A CB -0.528 18.403 19.000 -0.116 0.000 0.978 399 A HN 0.437 nan 8.150 nan 0.000 0.507 400 P HA 0.223 nan 4.420 nan 0.000 0.269 400 P C -0.760 176.304 177.300 -0.394 0.000 1.217 400 P CA -0.036 62.624 63.100 -0.734 0.000 0.783 400 P CB 0.572 31.512 31.700 -1.267 0.000 0.898 401 V N 2.279 122.037 119.914 -0.259 0.000 2.409 401 V HA 0.150 4.267 4.120 -0.004 0.000 0.290 401 V C 0.435 176.483 176.094 -0.076 0.000 1.017 401 V CA -0.061 62.160 62.300 -0.133 0.000 0.841 401 V CB 1.341 33.120 31.823 -0.074 0.000 1.003 401 V HN 0.418 nan 8.190 nan 0.000 0.426 402 D N 2.180 122.550 120.400 -0.050 0.000 2.366 402 D HA 0.138 4.776 4.640 -0.004 0.000 0.205 402 D C 0.685 176.987 176.300 0.003 0.000 1.022 402 D CA 0.583 54.583 54.000 0.000 0.000 0.868 402 D CB 0.573 41.392 40.800 0.033 0.000 0.953 402 D HN 0.486 nan 8.370 nan 0.000 0.514 403 K N 0.986 121.382 120.400 -0.008 0.000 2.098 403 K HA 0.202 4.520 4.320 -0.004 0.000 0.261 403 K C -0.075 176.526 176.600 0.001 0.000 0.987 403 K CA -0.787 55.499 56.287 -0.001 0.000 0.916 403 K CB 1.183 33.680 32.500 -0.006 0.000 1.039 403 K HN -0.166 nan 8.250 nan 0.000 0.455 414 A N 0.210 123.035 122.820 0.008 0.000 2.235 414 A HA 0.317 4.635 4.320 -0.004 0.000 0.208 414 A C 1.960 179.551 177.584 0.013 0.000 1.172 414 A CA 1.969 54.013 52.037 0.012 0.000 0.786 414 A CB -0.591 18.415 19.000 0.010 0.000 0.804 414 A HN 0.888 nan 8.150 nan 0.000 0.479 415 S N -0.426 115.280 115.700 0.010 0.000 2.387 415 S HA 0.062 4.530 4.470 -0.004 0.000 0.226 415 S C 0.698 175.307 174.600 0.015 0.000 1.026 415 S CA 0.348 58.554 58.200 0.009 0.000 0.972 415 S CB -0.344 62.858 63.200 0.003 0.000 0.814 415 S HN 0.486 nan 8.310 nan 0.000 0.477 416 I N 3.634 124.215 120.570 0.019 0.000 2.325 416 I HA 0.278 4.446 4.170 -0.004 0.000 0.291 416 I C -2.092 174.047 176.117 0.037 0.000 1.019 416 I CA -2.296 59.020 61.300 0.027 0.000 1.302 416 I CB 1.197 39.213 38.000 0.027 0.000 1.401 416 I HN 0.172 nan 8.210 nan 0.000 0.485 417 P HA 0.138 nan 4.420 nan 0.000 0.274 417 P C -1.191 176.148 177.300 0.064 0.000 1.231 417 P CA -0.406 62.724 63.100 0.050 0.000 0.790 417 P CB 0.763 32.493 31.700 0.051 0.000 0.951 418 Q N 0.340 120.181 119.800 0.067 0.000 2.301 418 Q HA 0.342 4.679 4.340 -0.004 0.000 0.267 418 Q C 0.143 176.201 176.000 0.097 0.000 1.035 418 Q CA -0.545 55.308 55.803 0.083 0.000 0.856 418 Q CB 1.422 30.206 28.738 0.078 0.000 1.337 418 Q HN 0.510 nan 8.270 nan 0.000 0.450 419 T N -0.933 113.695 114.554 0.124 0.000 2.926 419 T HA 0.316 4.664 4.350 -0.004 0.000 0.307 419 T C -2.235 172.546 174.700 0.136 0.000 1.059 419 T CA -1.245 60.944 62.100 0.148 0.000 1.122 419 T CB -0.021 68.963 68.868 0.194 0.000 0.972 419 T HN 0.219 nan 8.240 nan 0.000 0.545 420 P HA 0.155 nan 4.420 nan 0.000 0.269 420 P C 1.014 178.367 177.300 0.088 0.000 1.217 420 P CA -0.337 62.801 63.100 0.065 0.000 0.783 420 P CB 0.308 32.014 31.700 0.011 0.000 0.898 421 T N -3.310 111.263 114.554 0.031 0.000 3.054 421 T HA 0.170 4.518 4.350 -0.004 0.000 0.255 421 T C 0.322 175.002 174.700 -0.034 0.000 1.035 421 T CA 0.000 62.158 62.100 0.097 0.000 0.941 421 T CB -0.056 68.872 68.868 0.101 0.000 1.026 421 T HN 0.234 nan 8.240 nan 0.000 0.533 422 Q N 0.235 119.836 119.800 -0.332 0.000 2.389 422 Q HA 0.442 4.780 4.340 -0.004 0.000 0.277 422 Q C 0.325 175.817 176.000 -0.845 0.000 1.082 422 Q CA -0.722 54.806 55.803 -0.458 0.000 0.810 422 Q CB 2.487 31.110 28.738 -0.193 0.000 1.374 422 Q HN 0.127 nan 8.270 nan 0.000 0.422 423 L N 2.302 123.066 121.223 -0.765 0.000 2.083 423 L HA -0.224 4.114 4.340 -0.004 0.000 0.209 423 L C 2.017 178.748 176.870 -0.233 0.000 1.083 423 L CA 2.737 57.296 54.840 -0.468 0.000 0.752 423 L CB -0.579 41.435 42.059 -0.076 0.000 0.899 423 L HN 0.813 nan 8.230 nan 0.000 0.433 424 S N -1.567 114.030 115.700 -0.173 0.000 2.382 424 S HA -0.195 4.273 4.470 -0.004 0.000 0.228 424 S C 1.729 176.274 174.600 -0.091 0.000 1.027 424 S CA 1.176 59.315 58.200 -0.101 0.000 0.991 424 S CB -0.807 62.349 63.200 -0.074 0.000 0.823 424 S HN 0.518 nan 8.310 nan 0.000 0.469 425 D N 1.771 122.096 120.400 -0.124 0.000 2.117 425 D HA -0.081 4.557 4.640 -0.004 0.000 0.197 425 D C 2.338 178.602 176.300 -0.060 0.000 0.987 425 D CA 1.632 55.582 54.000 -0.083 0.000 0.829 425 D CB -0.677 40.071 40.800 -0.088 0.000 0.961 425 D HN 0.533 nan 8.370 nan 0.000 0.460 426 V N -0.554 119.302 119.914 -0.098 0.000 2.548 426 V HA -0.124 3.994 4.120 -0.004 0.000 0.249 426 V C 2.124 178.231 176.094 0.022 0.000 1.055 426 V CA 0.838 63.132 62.300 -0.010 0.000 1.065 426 V CB -0.427 31.423 31.823 0.045 0.000 0.681 426 V HN 0.007 nan 8.190 nan 0.000 0.462 427 I N 1.226 121.794 120.570 -0.004 0.000 2.315 427 I HA -0.122 4.046 4.170 -0.004 0.000 0.248 427 I C 2.357 178.491 176.117 0.027 0.000 1.117 427 I CA 1.747 63.057 61.300 0.018 0.000 1.404 427 I CB -1.331 36.666 38.000 -0.005 0.000 1.071 427 I HN 0.352 nan 8.210 nan 0.000 0.419 428 D N 0.820 121.228 120.400 0.013 0.000 2.097 428 D HA -0.156 4.482 4.640 -0.004 0.000 0.195 428 D C 2.286 178.616 176.300 0.050 0.000 0.989 428 D CA 0.993 55.008 54.000 0.025 0.000 0.827 428 D CB -0.190 40.615 40.800 0.010 0.000 0.966 428 D HN 0.201 nan 8.370 nan 0.000 0.456 429 R N 0.282 120.811 120.500 0.049 0.000 2.096 429 R HA -0.078 4.260 4.340 -0.004 0.000 0.235 429 R C 2.339 178.708 176.300 0.115 0.000 1.127 429 R CA 0.256 56.398 56.100 0.071 0.000 0.968 429 R CB -1.047 29.290 30.300 0.061 0.000 0.861 429 R HN 0.253 nan 8.270 nan 0.000 0.440 430 L N 1.649 122.940 121.223 0.114 0.000 2.046 430 L HA -0.128 4.210 4.340 -0.004 0.000 0.208 430 L C 2.278 179.268 176.870 0.200 0.000 1.077 430 L CA 1.862 56.788 54.840 0.143 0.000 0.747 430 L CB -0.500 41.602 42.059 0.072 0.000 0.896 430 L HN 0.192 nan 8.230 nan 0.000 0.432 431 E N -0.754 119.533 120.200 0.145 0.000 2.110 431 E HA -0.214 4.134 4.350 -0.004 0.000 0.193 431 E C 1.940 178.698 176.600 0.263 0.000 0.988 431 E CA 1.065 57.568 56.400 0.171 0.000 0.804 431 E CB -0.112 29.643 29.700 0.092 0.000 0.745 431 E HN 0.632 nan 8.360 nan 0.000 0.458 432 A N 0.314 123.239 122.820 0.174 0.000 2.123 432 A HA -0.030 4.288 4.320 -0.004 0.000 0.214 432 A C 0.604 178.242 177.584 0.090 0.000 1.152 432 A CA 0.943 53.049 52.037 0.114 0.000 0.728 432 A CB 0.282 19.327 19.000 0.075 0.000 0.814 432 A HN 0.279 nan 8.150 nan 0.000 0.464 433 D N -0.912 119.576 120.400 0.148 0.000 2.472 433 D HA 0.133 4.771 4.640 -0.004 0.000 0.248 433 D C 0.037 176.471 176.300 0.224 0.000 1.271 433 D CA -0.416 53.663 54.000 0.132 0.000 0.888 433 D CB 0.018 40.911 40.800 0.155 0.000 1.337 433 D HN 0.424 nan 8.370 nan 0.000 0.526 434 H N 1.474 120.589 119.070 0.074 0.000 2.916 434 H HA 0.204 4.758 4.556 -0.004 0.000 0.262 434 H C 1.089 176.303 175.328 -0.190 0.000 1.178 434 H CA -0.115 55.868 56.048 -0.108 0.000 1.090 434 H CB 0.292 29.982 29.762 -0.121 0.000 1.657 434 H HN 0.337 nan 8.280 nan 0.000 0.601 435 E N 2.771 122.861 120.200 -0.183 0.000 2.085 435 E HA -0.256 4.092 4.350 -0.004 0.000 0.194 435 E C 1.962 178.509 176.600 -0.088 0.000 0.994 435 E CA 2.117 58.445 56.400 -0.120 0.000 0.801 435 E CB -0.784 28.889 29.700 -0.045 0.000 0.743 435 E HN 0.692 nan 8.360 nan 0.000 0.453 436 Y N -0.272 119.917 120.300 -0.186 0.000 2.333 436 Y HA -0.006 4.542 4.550 -0.004 0.000 0.290 436 Y C 1.809 177.569 175.900 -0.233 0.000 1.144 436 Y CA 0.983 58.941 58.100 -0.235 0.000 1.228 436 Y CB -0.470 37.702 38.460 -0.480 0.000 0.985 436 Y HN 0.026 nan 8.280 nan 0.000 0.542 437 L N 0.727 121.394 121.223 -0.927 0.000 2.240 437 L HA -0.055 4.283 4.340 -0.004 0.000 0.211 437 L C 2.372 179.076 176.870 -0.277 0.000 1.106 437 L CA 1.422 55.801 54.840 -0.768 0.000 0.793 437 L CB -0.576 40.778 42.059 -1.175 0.000 0.927 437 L HN 0.458 nan 8.230 nan 0.000 0.446 438 T N -4.430 110.000 114.554 -0.207 0.000 3.081 438 T HA 0.056 4.404 4.350 -0.004 0.000 0.255 438 T C 0.790 175.397 174.700 -0.154 0.000 1.113 438 T CA -0.290 61.748 62.100 -0.102 0.000 1.082 438 T CB -0.141 68.708 68.868 -0.032 0.000 0.939 438 T HN 0.027 nan 8.240 nan 0.000 0.506 439 E N 1.793 121.865 120.200 -0.213 0.000 2.608 439 E HA 0.224 4.572 4.350 -0.004 0.000 0.259 439 E C 1.448 177.728 176.600 -0.534 0.000 0.951 439 E CA 1.100 57.333 56.400 -0.279 0.000 0.945 439 E CB 0.035 29.583 29.700 -0.253 0.000 0.916 439 E HN 0.617 nan 8.360 nan 0.000 0.477 440 G N 2.917 111.545 108.800 -0.286 0.000 2.166 440 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.260 440 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.260 440 G C 0.922 175.737 174.900 -0.142 0.000 0.986 440 G CA 0.638 45.637 45.100 -0.169 0.000 0.683 440 G HN 1.223 nan 8.290 nan 0.000 0.527 441 G N -2.194 106.522 108.800 -0.141 0.000 2.258 441 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.274 441 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.274 441 G C 1.335 176.154 174.900 -0.135 0.000 1.021 441 G CA 1.133 46.173 45.100 -0.101 0.000 0.798 441 G HN 1.463 nan 8.290 nan 0.000 0.507 442 V N -1.032 118.768 119.914 -0.189 0.000 2.223 442 V HA 0.099 4.217 4.120 -0.004 0.000 0.244 442 V C 1.580 177.500 176.094 -0.290 0.000 1.045 442 V CA 1.830 64.002 62.300 -0.214 0.000 1.000 442 V CB -0.446 31.262 31.823 -0.193 0.000 0.635 442 V HN 0.352 nan 8.190 nan 0.000 0.445 443 F N 0.222 120.015 119.950 -0.262 0.000 2.397 443 F HA 0.482 5.007 4.527 -0.004 0.000 0.331 443 F C 0.681 176.377 175.800 -0.173 0.000 1.090 443 F CA -0.578 57.276 58.000 -0.244 0.000 1.065 443 F CB 1.343 40.159 39.000 -0.306 0.000 1.184 443 F HN 0.031 nan 8.300 nan 0.000 0.499 444 T N -1.442 113.131 114.554 0.033 0.000 2.925 444 T HA 0.264 4.612 4.350 -0.004 0.000 0.285 444 T C 0.798 175.525 174.700 0.044 0.000 1.021 444 T CA -0.945 61.165 62.100 0.017 0.000 1.042 444 T CB 1.292 70.150 68.868 -0.017 0.000 1.037 444 T HN 0.442 nan 8.240 nan 0.000 0.481 445 N N 1.303 120.033 118.700 0.051 0.000 2.137 445 N HA -0.166 4.572 4.740 -0.004 0.000 0.190 445 N C 1.473 176.994 175.510 0.019 0.000 1.017 445 N CA 1.839 54.919 53.050 0.050 0.000 0.859 445 N CB -0.581 37.960 38.487 0.090 0.000 1.002 445 N HN 0.942 nan 8.380 nan 0.000 0.428 446 D N 0.588 121.005 120.400 0.028 0.000 2.106 446 D HA -0.168 4.470 4.640 -0.004 0.000 0.191 446 D C 2.034 178.357 176.300 0.038 0.000 0.997 446 D CA 0.898 54.916 54.000 0.030 0.000 0.834 446 D CB -0.282 40.537 40.800 0.032 0.000 0.956 446 D HN 0.158 nan 8.370 nan 0.000 0.448 447 L N -0.032 121.215 121.223 0.040 0.000 2.046 447 L HA 0.007 4.345 4.340 -0.004 0.000 0.208 447 L C 2.285 179.246 176.870 0.151 0.000 1.077 447 L CA 1.442 56.330 54.840 0.079 0.000 0.747 447 L CB -0.467 41.617 42.059 0.041 0.000 0.896 447 L HN 0.227 nan 8.230 nan 0.000 0.432 448 I N -0.413 120.215 120.570 0.097 0.000 2.226 448 I HA -0.288 3.880 4.170 -0.004 0.000 0.245 448 I C 2.390 178.540 176.117 0.054 0.000 1.100 448 I CA 1.483 62.820 61.300 0.063 0.000 1.374 448 I CB -0.279 37.615 38.000 -0.176 0.000 1.057 448 I HN 0.329 nan 8.210 nan 0.000 0.413 449 E N 0.007 120.206 120.200 -0.002 0.000 2.110 449 E HA -0.194 4.154 4.350 -0.004 0.000 0.193 449 E C 2.110 178.752 176.600 0.071 0.000 0.988 449 E CA 1.857 58.266 56.400 0.014 0.000 0.804 449 E CB -0.076 29.627 29.700 0.005 0.000 0.745 449 E HN 0.458 nan 8.360 nan 0.000 0.458 450 T N 0.428 115.043 114.554 0.102 0.000 2.737 450 T HA -0.183 4.165 4.350 -0.004 0.000 0.265 450 T C 1.252 176.069 174.700 0.195 0.000 1.038 450 T CA 0.907 63.077 62.100 0.117 0.000 1.144 450 T CB -0.348 68.582 68.868 0.103 0.000 0.866 450 T HN 0.411 nan 8.240 nan 0.000 0.434 451 W N 1.705 123.031 121.300 0.042 0.000 2.338 451 W HA -0.119 4.539 4.660 -0.003 0.000 0.304 451 W C 1.840 178.383 176.519 0.040 0.000 1.212 451 W CA 0.997 58.367 57.345 0.043 0.000 1.264 451 W CB -0.509 28.975 29.460 0.040 0.000 1.142 451 W HN 0.251 nan 8.180 nan 0.000 0.512 452 I N 0.211 120.898 120.570 0.194 0.000 2.226 452 I HA -0.337 3.831 4.170 -0.004 0.000 0.245 452 I C 2.773 178.900 176.117 0.017 0.000 1.100 452 I CA 1.528 62.870 61.300 0.070 0.000 1.374 452 I CB -0.884 37.149 38.000 0.055 0.000 1.057 452 I HN -0.190 nan 8.210 nan 0.000 0.413 453 S N 0.347 116.071 115.700 0.040 0.000 2.353 453 S HA -0.220 4.248 4.470 -0.004 0.000 0.222 453 S C 1.947 176.549 174.600 0.003 0.000 1.035 453 S CA 1.567 59.777 58.200 0.017 0.000 1.025 453 S CB -0.410 62.807 63.200 0.028 0.000 0.902 453 S HN 0.400 nan 8.310 nan 0.000 0.440 454 F N 2.507 122.379 119.950 -0.129 0.000 2.065 454 F HA -0.180 4.345 4.527 -0.004 0.000 0.298 454 F C 2.232 177.900 175.800 -0.219 0.000 1.112 454 F CA 1.613 59.509 58.000 -0.173 0.000 1.212 454 F CB -0.152 38.716 39.000 -0.219 0.000 0.975 454 F HN 0.044 nan 8.300 nan 0.000 0.476 455 K N 0.269 120.611 120.400 -0.097 0.000 2.097 455 K HA -0.124 4.193 4.320 -0.004 0.000 0.205 455 K C 2.212 178.717 176.600 -0.160 0.000 1.050 455 K CA 1.325 57.506 56.287 -0.177 0.000 0.938 455 K CB -0.529 31.840 32.500 -0.218 0.000 0.718 455 K HN 0.351 nan 8.250 nan 0.000 0.442 456 R N 0.907 121.335 120.500 -0.121 0.000 2.066 456 R HA -0.097 4.241 4.340 -0.004 0.000 0.232 456 R C 2.242 178.468 176.300 -0.123 0.000 1.131 456 R CA 1.488 57.529 56.100 -0.099 0.000 0.955 456 R CB -0.062 30.200 30.300 -0.064 0.000 0.851 456 R HN 0.299 nan 8.270 nan 0.000 0.432 457 E N -0.412 119.696 120.200 -0.155 0.000 2.170 457 E HA -0.043 4.305 4.350 -0.004 0.000 0.191 457 E C 1.190 177.656 176.600 -0.223 0.000 0.981 457 E CA 0.850 57.152 56.400 -0.163 0.000 0.830 457 E CB 0.175 29.789 29.700 -0.143 0.000 0.775 457 E HN 0.416 nan 8.360 nan 0.000 0.470 458 N N -0.528 117.958 118.700 -0.357 0.000 2.322 458 N HA 0.036 4.774 4.740 -0.004 0.000 0.181 458 N C 1.057 176.383 175.510 -0.307 0.000 1.088 458 N CA 0.252 53.050 53.050 -0.421 0.000 0.885 458 N CB 0.572 38.564 38.487 -0.825 0.000 1.013 458 N HN 0.048 nan 8.380 nan 0.000 0.472 459 E N 0.399 120.450 120.200 -0.248 0.000 3.249 459 E HA 0.200 4.548 4.350 -0.004 0.000 0.184 459 E C 1.469 178.004 176.600 -0.108 0.000 1.163 459 E CA -0.174 56.129 56.400 -0.161 0.000 1.353 459 E CB 0.313 29.929 29.700 -0.140 0.000 1.466 459 E HN 0.022 nan 8.360 nan 0.000 0.502 460 I N 2.102 122.613 120.570 -0.099 0.000 2.127 460 I HA -0.261 3.907 4.170 -0.004 0.000 0.241 460 I C 2.707 178.788 176.117 -0.060 0.000 1.075 460 I CA 1.325 62.584 61.300 -0.069 0.000 1.334 460 I CB -0.107 37.852 38.000 -0.068 0.000 1.040 460 I HN 0.174 nan 8.210 nan 0.000 0.405 461 E N 1.062 121.220 120.200 -0.072 0.000 2.047 461 E HA -0.185 4.163 4.350 -0.004 0.000 0.191 461 E C -0.402 176.168 176.600 -0.050 0.000 0.987 461 E CA 1.554 57.920 56.400 -0.057 0.000 0.799 461 E CB -1.059 28.604 29.700 -0.061 0.000 0.752 461 E HN 0.275 nan 8.360 nan 0.000 0.449 462 P HA -0.114 nan 4.420 nan 0.000 0.218 462 P C 1.644 178.920 177.300 -0.040 0.000 1.148 462 P CA 0.936 64.002 63.100 -0.057 0.000 0.822 462 P CB 0.052 31.703 31.700 -0.081 0.000 0.784 463 V N -0.532 119.358 119.914 -0.041 0.000 2.323 463 V HA -0.222 3.895 4.120 -0.004 0.000 0.244 463 V C 2.147 178.245 176.094 0.007 0.000 1.041 463 V CA 1.988 64.276 62.300 -0.020 0.000 1.025 463 V CB -1.446 30.365 31.823 -0.021 0.000 0.656 463 V HN 0.092 nan 8.190 nan 0.000 0.451 464 N N 0.397 119.096 118.700 -0.001 0.000 2.094 464 N HA -0.189 4.549 4.740 -0.004 0.000 0.191 464 N C 1.638 177.158 175.510 0.017 0.000 1.023 464 N CA 1.978 55.033 53.050 0.008 0.000 0.857 464 N CB -0.268 38.214 38.487 -0.008 0.000 1.013 464 N HN 0.710 nan 8.380 nan 0.000 0.426 465 I N -2.612 117.963 120.570 0.008 0.000 3.428 465 I HA 0.100 4.267 4.170 -0.004 0.000 0.286 465 I C -0.133 176.004 176.117 0.034 0.000 1.287 465 I CA 0.381 61.690 61.300 0.014 0.000 1.396 465 I CB 0.076 38.077 38.000 0.002 0.000 1.062 465 I HN -0.085 nan 8.210 nan 0.000 0.471 466 R N 2.624 123.150 120.500 0.043 0.000 2.229 466 R HA 0.445 4.783 4.340 -0.004 0.000 0.332 466 R C -2.333 174.035 176.300 0.113 0.000 0.989 466 R CA -1.816 54.324 56.100 0.067 0.000 0.842 466 R CB 0.601 30.926 30.300 0.041 0.000 1.119 466 R HN 0.035 nan 8.270 nan 0.000 0.456 467 P HA -0.124 nan 4.420 nan 0.000 0.262 467 P C -0.761 176.717 177.300 0.296 0.000 1.182 467 P CA 0.359 63.604 63.100 0.242 0.000 0.761 467 P CB 0.395 32.302 31.700 0.345 0.000 0.795 468 H N 5.331 124.525 119.070 0.207 0.000 2.548 468 H HA 0.138 4.692 4.556 -0.003 0.000 0.331 468 H C -1.612 173.895 175.328 0.299 0.000 1.093 468 H CA -1.995 54.171 56.048 0.197 0.000 1.367 468 H CB 1.031 30.883 29.762 0.150 0.000 1.455 468 H HN 0.240 nan 8.280 nan 0.000 0.519 469 P HA -0.204 nan 4.420 nan 0.000 0.217 469 P C 1.043 178.627 177.300 0.473 0.000 1.151 469 P CA 1.279 64.561 63.100 0.303 0.000 0.849 469 P CB -0.141 31.615 31.700 0.094 0.000 0.787 470 Y N 0.629 121.232 120.300 0.505 0.000 2.421 470 Y HA -0.117 4.431 4.550 -0.004 0.000 0.292 470 Y C 1.975 177.928 175.900 0.088 0.000 1.136 470 Y CA 1.208 59.434 58.100 0.210 0.000 1.255 470 Y CB -0.466 38.020 38.460 0.045 0.000 0.991 470 Y HN 0.044 nan 8.280 nan 0.000 0.552 471 E N -0.964 119.369 120.200 0.222 0.000 2.153 471 E HA -0.198 4.149 4.350 -0.004 0.000 0.194 471 E C 1.711 178.263 176.600 -0.080 0.000 0.988 471 E CA 1.247 57.674 56.400 0.046 0.000 0.811 471 E CB -0.314 29.495 29.700 0.181 0.000 0.746 471 E HN 0.485 nan 8.360 nan 0.000 0.466 472 F N 0.785 120.761 119.950 0.043 0.000 2.186 472 F HA -0.111 4.415 4.527 -0.003 0.000 0.299 472 F C 2.445 178.210 175.800 -0.058 0.000 1.090 472 F CA 0.821 58.857 58.000 0.059 0.000 1.307 472 F CB -0.307 38.733 39.000 0.067 0.000 1.019 472 F HN 0.015 nan 8.300 nan 0.000 0.489 473 A N 0.256 123.042 122.820 -0.058 0.000 1.902 473 A HA -0.147 4.171 4.320 -0.004 0.000 0.217 473 A C 2.184 179.550 177.584 -0.364 0.000 1.181 473 A CA 1.512 53.394 52.037 -0.259 0.000 0.623 473 A CB -1.037 17.656 19.000 -0.512 0.000 0.818 473 A HN 0.400 nan 8.150 nan 0.000 0.443 474 L N -2.842 118.028 121.223 -0.588 0.000 2.179 474 L HA -0.082 4.256 4.340 -0.004 0.000 0.208 474 L C 1.754 178.289 176.870 -0.559 0.000 1.096 474 L CA 1.036 55.415 54.840 -0.769 0.000 0.779 474 L CB -0.144 41.099 42.059 -1.360 0.000 0.922 474 L HN 0.535 nan 8.230 nan 0.000 0.443 475 Y N -4.288 115.961 120.300 -0.085 0.000 2.448 475 Y HA 0.061 4.608 4.550 -0.004 0.000 0.257 475 Y C 1.746 177.603 175.900 -0.072 0.000 1.089 475 Y CA -1.313 56.732 58.100 -0.092 0.000 1.245 475 Y CB -0.596 37.777 38.460 -0.145 0.000 1.282 475 Y HN -0.047 nan 8.280 nan 0.000 0.529 476 Y N 2.736 123.036 120.300 0.001 0.000 2.193 476 Y HA -0.253 4.295 4.550 -0.003 0.000 0.285 476 Y C 1.551 177.468 175.900 0.028 0.000 1.166 476 Y CA 2.209 60.321 58.100 0.019 0.000 1.181 476 Y CB 0.066 38.587 38.460 0.101 0.000 0.976 476 Y HN 0.229 nan 8.280 nan 0.000 0.520 477 D N -0.029 120.445 120.400 0.123 0.000 2.427 477 D HA 0.062 4.700 4.640 -0.004 0.000 0.224 477 D C 0.508 176.813 176.300 0.009 0.000 1.157 477 D CA 0.384 54.418 54.000 0.057 0.000 0.828 477 D CB -1.258 39.621 40.800 0.132 0.000 0.974 477 D HN 0.209 nan 8.370 nan 0.000 0.498 478 V N 0.000 119.912 119.914 -0.003 0.000 2.409 478 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 478 V CA 0.000 62.301 62.300 0.002 0.000 1.235 478 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556