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_D DATA FIRST_RESID 4 DATA SEQUENCE KTPDDVFKLA KDEKVEYVDV RFCDLPGIMQ HFTIPASAFD KSVFDDGLAF DATA SEQUENCE DGSSIRGFQX XXXSDMLLLP DPETARIDPF RAAKTLNINF FVHDPFTLEP DATA SEQUENCE YSRDPRNIAR KAENYLISTG IADTAYFGAE AEFYIFDSVS FDSRANGSFY DATA SEQUENCE EVDAISGWWN TGAATEADGS PNRGYKVRHK GGYFPVAPND QYVDLRDKML DATA SEQUENCE TNLINSGFIL EKGHHEVGSG GQAEINYQFN SLLHAADDMQ LYKYIIKNTA DATA SEQUENCE WQNGKTVTFM PKPLFGDNGS GMHCHQSLWK DGAPLMYDET GYAGLSDTAR DATA SEQUENCE HYIGGLLHHA PSLLAFTNPT VNSYKRLVPG YEAPINLVYS QRNRSACVRI DATA SEQUENCE PITGSNPKAK RLEFRSPDSS GNPYLAFSAM LMAGLDGIKN KIEPQAPVDK DATA SEQUENCE DXXXXXXXXA ASIPQTPTQL SDVIDRLEAD HEYLTEGGVF TNDLIETWIS DATA SEQUENCE FKRENEIEPV NIRPHPYEFA LYYDV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.550 176.600 -0.084 0.000 0.988 4 K CA 0.000 56.242 56.287 -0.074 0.000 0.838 4 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 5 T N -1.157 113.326 114.554 -0.118 0.000 2.952 5 T HA 0.421 4.769 4.350 -0.004 0.000 0.286 5 T C -2.119 172.383 174.700 -0.330 0.000 1.024 5 T CA -2.089 59.904 62.100 -0.178 0.000 1.029 5 T CB 1.712 70.495 68.868 -0.142 0.000 1.094 5 T HN 0.085 nan 8.240 nan 0.000 0.515 6 P HA -0.148 nan 4.420 nan 0.000 0.216 6 P C 1.166 178.041 177.300 -0.709 0.000 1.157 6 P CA 1.225 63.657 63.100 -1.113 0.000 0.880 6 P CB 0.002 30.968 31.700 -1.223 0.000 0.791 7 D N -0.879 119.363 120.400 -0.262 0.000 2.144 7 D HA -0.152 4.485 4.640 -0.004 0.000 0.199 7 D C 1.488 177.765 176.300 -0.039 0.000 0.984 7 D CA 1.059 55.056 54.000 -0.005 0.000 0.834 7 D CB -0.561 40.250 40.800 0.019 0.000 0.955 7 D HN 0.210 nan 8.370 nan 0.000 0.465 8 D N 0.476 120.813 120.400 -0.106 0.000 2.123 8 D HA -0.119 4.518 4.640 -0.004 0.000 0.196 8 D C 2.314 178.570 176.300 -0.073 0.000 0.992 8 D CA 0.545 54.499 54.000 -0.076 0.000 0.833 8 D CB -0.141 40.606 40.800 -0.088 0.000 0.954 8 D HN 0.116 nan 8.370 nan 0.000 0.455 9 V N 0.813 120.629 119.914 -0.163 0.000 2.307 9 V HA -0.217 3.900 4.120 -0.004 0.000 0.245 9 V C 2.214 178.307 176.094 -0.001 0.000 1.045 9 V CA 1.237 63.472 62.300 -0.109 0.000 1.024 9 V CB -0.625 31.139 31.823 -0.098 0.000 0.651 9 V HN 0.029 nan 8.190 nan 0.000 0.449 10 F N 0.711 120.736 119.950 0.125 0.000 2.216 10 F HA -0.103 4.422 4.527 -0.004 0.000 0.300 10 F C 2.357 178.201 175.800 0.073 0.000 1.085 10 F CA 1.603 59.676 58.000 0.122 0.000 1.326 10 F CB -0.673 38.348 39.000 0.034 0.000 1.027 10 F HN 0.087 nan 8.300 nan 0.000 0.497 11 K N 0.407 120.924 120.400 0.194 0.000 2.057 11 K HA -0.167 4.151 4.320 -0.004 0.000 0.206 11 K C 2.152 178.799 176.600 0.078 0.000 1.050 11 K CA 0.983 57.336 56.287 0.109 0.000 0.935 11 K CB -0.395 32.141 32.500 0.060 0.000 0.715 11 K HN 0.220 nan 8.250 nan 0.000 0.439 12 L N 1.178 122.437 121.223 0.060 0.000 2.017 12 L HA -0.091 4.246 4.340 -0.004 0.000 0.208 12 L C 2.227 179.129 176.870 0.053 0.000 1.073 12 L CA 2.070 56.931 54.840 0.035 0.000 0.745 12 L CB -0.722 41.341 42.059 0.006 0.000 0.894 12 L HN 0.220 nan 8.230 nan 0.000 0.432 13 A N -0.691 122.191 122.820 0.103 0.000 1.883 13 A HA -0.287 4.030 4.320 -0.004 0.000 0.217 13 A C 2.482 180.124 177.584 0.097 0.000 1.186 13 A CA 2.200 54.309 52.037 0.119 0.000 0.624 13 A CB -0.621 18.527 19.000 0.246 0.000 0.822 13 A HN 0.497 nan 8.150 nan 0.000 0.444 14 K N -0.873 119.593 120.400 0.111 0.000 2.031 14 K HA -0.144 4.173 4.320 -0.004 0.000 0.205 14 K C 1.464 178.089 176.600 0.042 0.000 1.049 14 K CA 1.406 57.737 56.287 0.074 0.000 0.939 14 K CB -0.157 32.388 32.500 0.075 0.000 0.717 14 K HN 0.360 nan 8.250 nan 0.000 0.438 15 D N 0.842 121.265 120.400 0.039 0.000 2.144 15 D HA -0.140 4.497 4.640 -0.004 0.000 0.199 15 D C 1.482 177.789 176.300 0.011 0.000 0.984 15 D CA 1.082 55.095 54.000 0.020 0.000 0.834 15 D CB 0.053 40.863 40.800 0.016 0.000 0.955 15 D HN 0.210 nan 8.370 nan 0.000 0.465 16 E N 0.192 120.399 120.200 0.012 0.000 2.489 16 E HA 0.019 4.366 4.350 -0.004 0.000 0.193 16 E C 0.112 176.709 176.600 -0.004 0.000 1.057 16 E CA -0.009 56.391 56.400 0.000 0.000 0.866 16 E CB 0.302 29.998 29.700 -0.006 0.000 0.916 16 E HN 0.245 nan 8.360 nan 0.000 0.500 17 K N 0.289 120.691 120.400 0.003 0.000 3.150 17 K HA -0.138 4.179 4.320 -0.004 0.000 0.267 17 K C -0.509 176.076 176.600 -0.025 0.000 1.028 17 K CA 0.028 56.311 56.287 -0.007 0.000 0.753 17 K CB -1.582 30.911 32.500 -0.012 0.000 1.288 17 K HN -0.066 nan 8.250 nan 0.000 0.473 18 V N 1.205 121.110 119.914 -0.015 0.000 2.599 18 V HA -0.078 4.040 4.120 -0.004 0.000 0.300 18 V C 1.744 177.787 176.094 -0.084 0.000 1.034 18 V CA 0.805 63.084 62.300 -0.036 0.000 1.115 18 V CB 1.424 33.240 31.823 -0.011 0.000 0.934 18 V HN 0.435 nan 8.190 nan 0.000 0.485 19 E N 3.037 123.131 120.200 -0.178 0.000 2.201 19 E HA 0.083 4.430 4.350 -0.004 0.000 0.193 19 E C -0.566 175.698 176.600 -0.559 0.000 0.957 19 E CA 0.307 56.460 56.400 -0.411 0.000 0.858 19 E CB 0.450 29.811 29.700 -0.566 0.000 0.816 19 E HN 0.702 nan 8.360 nan 0.000 0.475 20 Y N -0.844 119.459 120.300 0.004 0.000 2.545 20 Y HA 0.457 5.005 4.550 -0.004 0.000 0.348 20 Y C -0.582 175.278 175.900 -0.067 0.000 1.002 20 Y CA -1.200 56.893 58.100 -0.013 0.000 1.039 20 Y CB 1.904 40.362 38.460 -0.003 0.000 1.271 20 Y HN -0.336 nan 8.280 nan 0.000 0.467 21 V N 1.829 121.791 119.914 0.080 0.000 2.448 21 V HA 0.278 4.395 4.120 -0.004 0.000 0.295 21 V C -1.027 174.990 176.094 -0.127 0.000 1.025 21 V CA -0.809 61.419 62.300 -0.120 0.000 0.859 21 V CB 1.661 33.279 31.823 -0.341 0.000 0.988 21 V HN 0.688 nan 8.190 nan 0.000 0.431 22 D N 3.465 123.782 120.400 -0.139 0.000 2.317 22 D HA 0.388 5.025 4.640 -0.004 0.000 0.234 22 D C -0.438 175.712 176.300 -0.249 0.000 1.112 22 D CA -0.044 53.859 54.000 -0.160 0.000 0.840 22 D CB 1.605 42.360 40.800 -0.075 0.000 1.078 22 D HN 0.282 nan 8.370 nan 0.000 0.486 23 V N 5.862 125.462 119.914 -0.523 0.000 2.353 23 V HA 0.339 4.456 4.120 -0.004 0.000 0.264 23 V C 0.536 176.332 176.094 -0.497 0.000 1.049 23 V CA -0.353 61.471 62.300 -0.794 0.000 0.896 23 V CB 0.357 31.137 31.823 -1.738 0.000 1.025 23 V HN 0.413 nan 8.190 nan 0.000 0.475 24 R N 5.267 125.681 120.500 -0.142 0.000 2.514 24 R HA 0.797 5.134 4.340 -0.004 0.000 0.301 24 R C -1.008 175.362 176.300 0.118 0.000 0.962 24 R CA -0.458 55.591 56.100 -0.085 0.000 0.882 24 R CB 2.144 32.363 30.300 -0.135 0.000 1.143 24 R HN 0.701 nan 8.270 nan 0.000 0.452 25 F N -1.552 118.341 119.950 -0.095 0.000 2.654 25 F HA 0.511 5.035 4.527 -0.004 0.000 0.308 25 F C -0.867 174.898 175.800 -0.059 0.000 1.108 25 F CA -1.378 56.575 58.000 -0.077 0.000 0.957 25 F CB 0.818 39.790 39.000 -0.047 0.000 1.309 25 F HN 0.419 nan 8.300 nan 0.000 0.446 26 C N 3.413 122.727 119.300 0.022 0.000 2.350 26 C HA 0.581 5.039 4.460 -0.004 0.000 0.348 26 C C -0.193 174.831 174.990 0.057 0.000 1.260 26 C CA -0.284 58.717 59.018 -0.028 0.000 1.966 26 C CB -0.221 27.482 27.740 -0.062 0.000 2.380 26 C HN 0.966 nan 8.230 nan 0.000 0.535 27 D N 3.617 124.038 120.400 0.034 0.000 2.432 27 D HA 0.115 4.753 4.640 -0.004 0.000 0.258 27 D C 0.899 177.255 176.300 0.092 0.000 1.146 27 D CA -0.706 53.348 54.000 0.090 0.000 1.015 27 D CB 0.391 41.230 40.800 0.065 0.000 1.107 27 D HN 0.358 nan 8.370 nan 0.000 0.529 28 L N 0.446 121.720 121.223 0.086 0.000 1.970 28 L HA -0.037 4.301 4.340 -0.004 0.000 0.212 28 L C -0.874 176.107 176.870 0.185 0.000 1.071 28 L CA 1.915 56.826 54.840 0.117 0.000 0.751 28 L CB -1.574 40.504 42.059 0.031 0.000 0.889 28 L HN 0.476 nan 8.230 nan 0.000 0.432 29 P HA -0.018 nan 4.420 nan 0.000 0.222 29 P C 0.713 178.110 177.300 0.161 0.000 1.147 29 P CA 1.908 65.032 63.100 0.040 0.000 0.790 29 P CB -0.001 31.668 31.700 -0.052 0.000 0.780 30 G N -1.702 107.173 108.800 0.125 0.000 2.173 30 G HA2 -0.102 3.855 3.960 -0.004 0.000 0.142 30 G HA3 -0.102 3.855 3.960 -0.004 0.000 0.142 30 G C -0.177 174.758 174.900 0.058 0.000 1.019 30 G CA -0.552 44.618 45.100 0.117 0.000 0.699 30 G HN 0.135 nan 8.290 nan 0.000 0.495 31 I N 2.354 122.943 120.570 0.032 0.000 2.342 31 I HA 0.410 4.577 4.170 -0.004 0.000 0.291 31 I C 0.799 176.882 176.117 -0.057 0.000 1.010 31 I CA -0.621 60.673 61.300 -0.011 0.000 1.308 31 I CB 1.078 39.072 38.000 -0.009 0.000 1.400 31 I HN -0.009 nan 8.210 nan 0.000 0.488 32 M N 5.650 125.195 119.600 -0.092 0.000 2.228 32 M HA 0.171 4.649 4.480 -0.004 0.000 0.351 32 M C 0.216 176.351 176.300 -0.274 0.000 1.233 32 M CA 0.019 55.211 55.300 -0.181 0.000 1.129 32 M CB 0.377 32.867 32.600 -0.182 0.000 1.604 32 M HN 0.440 nan 8.290 nan 0.000 0.457 33 Q N 2.418 121.919 119.800 -0.499 0.000 2.248 33 Q HA 0.620 4.958 4.340 -0.004 0.000 0.263 33 Q C -0.640 175.027 176.000 -0.554 0.000 1.007 33 Q CA -0.493 54.947 55.803 -0.606 0.000 0.877 33 Q CB 2.211 30.276 28.738 -1.122 0.000 1.315 33 Q HN 0.898 nan 8.270 nan 0.000 0.454 34 H N -1.658 117.145 119.070 -0.445 0.000 3.037 34 H HA 0.735 5.288 4.556 -0.004 0.000 0.355 34 H C -1.284 173.989 175.328 -0.093 0.000 1.263 34 H CA -0.996 54.866 56.048 -0.310 0.000 1.129 34 H CB 1.212 30.804 29.762 -0.283 0.000 1.861 34 H HN 0.502 nan 8.280 nan 0.000 0.546 35 F N -0.896 118.828 119.950 -0.376 0.000 2.650 35 F HA 0.818 5.342 4.527 -0.005 0.000 0.320 35 F C -1.454 174.153 175.800 -0.322 0.000 1.091 35 F CA -1.048 56.670 58.000 -0.471 0.000 0.962 35 F CB 1.840 40.526 39.000 -0.524 0.000 1.363 35 F HN 0.633 nan 8.300 nan 0.000 0.482 36 T N 2.663 117.165 114.554 -0.087 0.000 2.841 36 T HA 0.715 5.062 4.350 -0.004 0.000 0.283 36 T C -0.564 174.134 174.700 -0.004 0.000 1.000 36 T CA -0.531 61.494 62.100 -0.126 0.000 0.977 36 T CB 1.607 70.376 68.868 -0.165 0.000 0.979 36 T HN 0.808 nan 8.240 nan 0.000 0.446 37 I N 0.071 120.646 120.570 0.009 0.000 2.740 37 I HA 0.751 4.919 4.170 -0.004 0.000 0.303 37 I C -2.850 173.390 176.117 0.205 0.000 1.044 37 I CA -3.369 57.997 61.300 0.110 0.000 1.064 37 I CB 2.375 40.455 38.000 0.134 0.000 1.249 37 I HN 0.285 nan 8.210 nan 0.000 0.433 38 P HA 0.102 nan 4.420 nan 0.000 0.271 38 P C 0.466 177.897 177.300 0.218 0.000 1.218 38 P CA -0.101 63.193 63.100 0.324 0.000 0.780 38 P CB 1.395 33.238 31.700 0.238 0.000 0.901 39 A N 3.489 126.399 122.820 0.151 0.000 1.917 39 A HA -0.217 4.101 4.320 -0.004 0.000 0.219 39 A C 2.184 179.889 177.584 0.200 0.000 1.182 39 A CA 2.483 54.610 52.037 0.151 0.000 0.633 39 A CB -1.827 17.212 19.000 0.066 0.000 0.819 39 A HN 0.666 nan 8.150 nan 0.000 0.448 40 S N -0.560 115.218 115.700 0.131 0.000 2.493 40 S HA 0.148 4.616 4.470 -0.004 0.000 0.243 40 S C 1.394 176.069 174.600 0.125 0.000 0.991 40 S CA 1.129 59.393 58.200 0.108 0.000 0.957 40 S CB -0.388 62.854 63.200 0.069 0.000 0.756 40 S HN 1.054 nan 8.310 nan 0.000 0.521 41 A N -0.134 122.790 122.820 0.174 0.000 2.430 41 A HA 0.513 4.830 4.320 -0.004 0.000 0.243 41 A C 0.114 177.853 177.584 0.257 0.000 1.254 41 A CA -0.541 51.599 52.037 0.172 0.000 0.914 41 A CB -0.232 18.863 19.000 0.159 0.000 0.998 41 A HN 0.503 nan 8.150 nan 0.000 0.515 42 F N 2.624 122.656 119.950 0.135 0.000 2.303 42 F HA 0.487 5.012 4.527 -0.004 0.000 0.368 42 F C -0.362 175.595 175.800 0.261 0.000 1.105 42 F CA -1.542 56.585 58.000 0.212 0.000 1.153 42 F CB 0.244 39.381 39.000 0.229 0.000 1.362 42 F HN 0.371 nan 8.300 nan 0.000 0.511 43 D N 3.006 123.329 120.400 -0.128 0.000 2.837 43 D HA 0.284 4.921 4.640 -0.004 0.000 0.294 43 D C 0.637 176.884 176.300 -0.088 0.000 1.158 43 D CA -0.674 53.178 54.000 -0.247 0.000 1.073 43 D CB 0.669 41.369 40.800 -0.166 0.000 1.419 43 D HN 0.192 nan 8.370 nan 0.000 0.584 44 K N -0.306 120.012 120.400 -0.137 0.000 2.103 44 K HA -0.111 4.207 4.320 -0.004 0.000 0.207 44 K C 1.867 178.551 176.600 0.140 0.000 1.048 44 K CA 1.704 58.051 56.287 0.099 0.000 0.930 44 K CB -0.337 32.152 32.500 -0.018 0.000 0.716 44 K HN 0.511 nan 8.250 nan 0.000 0.444 45 S N 0.563 116.296 115.700 0.055 0.000 2.500 45 S HA -0.071 4.396 4.470 -0.004 0.000 0.239 45 S C 1.986 176.631 174.600 0.075 0.000 0.989 45 S CA 0.813 59.048 58.200 0.058 0.000 0.951 45 S CB -0.400 62.818 63.200 0.031 0.000 0.759 45 S HN 0.000 nan 8.310 nan 0.000 0.523 46 V N 0.485 120.444 119.914 0.074 0.000 2.323 46 V HA -0.025 4.092 4.120 -0.004 0.000 0.244 46 V C 2.114 178.190 176.094 -0.028 0.000 1.041 46 V CA 1.628 63.950 62.300 0.037 0.000 1.025 46 V CB -0.959 30.857 31.823 -0.012 0.000 0.656 46 V HN 0.479 nan 8.190 nan 0.000 0.451 47 F N 0.470 120.433 119.950 0.022 0.000 2.259 47 F HA -0.086 4.438 4.527 -0.004 0.000 0.298 47 F C 2.263 178.068 175.800 0.008 0.000 1.088 47 F CA 1.431 59.435 58.000 0.007 0.000 1.358 47 F CB -0.294 38.696 39.000 -0.016 0.000 1.040 47 F HN 0.209 nan 8.300 nan 0.000 0.505 48 D N -0.196 120.311 120.400 0.178 0.000 2.144 48 D HA -0.088 4.550 4.640 -0.004 0.000 0.207 48 D C 1.527 177.852 176.300 0.042 0.000 0.970 48 D CA 1.366 55.421 54.000 0.091 0.000 0.853 48 D CB -0.338 40.505 40.800 0.071 0.000 1.007 48 D HN 0.233 nan 8.370 nan 0.000 0.469 49 D N -0.385 120.040 120.400 0.042 0.000 2.338 49 D HA 0.251 4.889 4.640 -0.004 0.000 0.208 49 D C 1.390 177.700 176.300 0.018 0.000 0.997 49 D CA 0.860 54.871 54.000 0.019 0.000 0.880 49 D CB 0.740 41.554 40.800 0.023 0.000 0.980 49 D HN 0.257 nan 8.370 nan 0.000 0.509 50 G N 0.329 109.157 108.800 0.047 0.000 2.728 50 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.294 50 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.294 50 G C -1.007 173.951 174.900 0.096 0.000 1.342 50 G CA -0.699 44.451 45.100 0.084 0.000 0.866 50 G HN 0.171 nan 8.290 nan 0.000 0.534 51 L N 0.421 121.715 121.223 0.117 0.000 2.322 51 L HA 0.712 5.049 4.340 -0.004 0.000 0.281 51 L C 0.936 177.849 176.870 0.072 0.000 1.014 51 L CA -0.585 54.316 54.840 0.102 0.000 0.815 51 L CB 1.830 43.956 42.059 0.112 0.000 1.247 51 L HN 1.173 nan 8.230 nan 0.000 0.421 52 A N 3.228 126.078 122.820 0.050 0.000 2.354 52 A HA 0.680 4.997 4.320 -0.004 0.000 0.269 52 A C -1.092 176.522 177.584 0.051 0.000 1.109 52 A CA 0.019 52.060 52.037 0.006 0.000 0.800 52 A CB 0.490 19.469 19.000 -0.034 0.000 1.045 52 A HN 0.526 nan 8.150 nan 0.000 0.489 53 F N 0.682 120.493 119.950 -0.232 0.000 2.628 53 F HA 0.352 4.876 4.527 -0.005 0.000 0.309 53 F C -0.494 175.129 175.800 -0.295 0.000 1.108 53 F CA -1.020 56.772 58.000 -0.346 0.000 0.971 53 F CB 1.575 40.293 39.000 -0.470 0.000 1.279 53 F HN 0.722 nan 8.300 nan 0.000 0.441 54 D N 2.400 122.219 120.400 -0.967 0.000 2.586 54 D HA 0.240 4.877 4.640 -0.004 0.000 0.234 54 D C 1.158 177.158 176.300 -0.499 0.000 1.132 54 D CA 1.392 54.986 54.000 -0.677 0.000 0.860 54 D CB 1.116 41.481 40.800 -0.725 0.000 1.159 54 D HN 0.755 nan 8.370 nan 0.000 0.490 55 G N 2.169 110.764 108.800 -0.340 0.000 2.985 55 G HA2 -0.094 3.863 3.960 -0.004 0.000 0.209 55 G HA3 -0.094 3.863 3.960 -0.004 0.000 0.209 55 G C 1.205 175.918 174.900 -0.312 0.000 1.165 55 G CA 0.230 45.146 45.100 -0.305 0.000 0.776 55 G HN 0.482 nan 8.290 nan 0.000 0.541 56 S N -0.153 115.378 115.700 -0.281 0.000 2.486 56 S HA 0.041 4.508 4.470 -0.004 0.000 0.220 56 S C 2.431 176.913 174.600 -0.196 0.000 1.011 56 S CA 1.154 59.192 58.200 -0.270 0.000 0.921 56 S CB 0.023 63.108 63.200 -0.192 0.000 0.785 56 S HN 0.251 nan 8.310 nan 0.000 0.517 57 S N 1.521 117.116 115.700 -0.175 0.000 2.377 57 S HA 0.181 4.648 4.470 -0.004 0.000 0.223 57 S C 1.664 176.360 174.600 0.160 0.000 1.030 57 S CA 0.808 58.996 58.200 -0.021 0.000 0.970 57 S CB -0.313 62.809 63.200 -0.131 0.000 0.830 57 S HN 0.493 nan 8.310 nan 0.000 0.473 58 I N 1.241 121.841 120.570 0.051 0.000 2.394 58 I HA -0.098 4.070 4.170 -0.004 0.000 0.251 58 I C 2.502 178.645 176.117 0.043 0.000 1.136 58 I CA 1.029 62.325 61.300 -0.007 0.000 1.425 58 I CB -0.135 37.695 38.000 -0.283 0.000 1.079 58 I HN 0.165 nan 8.210 nan 0.000 0.425 59 R N 0.231 120.653 120.500 -0.130 0.000 2.210 59 R HA 0.092 4.429 4.340 -0.004 0.000 0.203 59 R C 1.672 177.911 176.300 -0.101 0.000 1.010 59 R CA 0.779 56.757 56.100 -0.203 0.000 1.008 59 R CB 0.109 30.024 30.300 -0.641 0.000 0.923 59 R HN 0.471 nan 8.270 nan 0.000 0.469 60 G N 0.896 109.671 108.800 -0.042 0.000 2.225 60 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.254 60 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.254 60 G C 0.120 175.119 174.900 0.165 0.000 0.988 60 G CA 0.590 45.752 45.100 0.102 0.000 0.625 60 G HN 0.387 nan 8.290 nan 0.000 0.527 61 F N -0.725 119.283 119.950 0.097 0.000 2.611 61 F HA 0.937 5.461 4.527 -0.004 0.000 0.324 61 F C -0.038 175.792 175.800 0.050 0.000 1.061 61 F CA -1.690 56.359 58.000 0.081 0.000 0.954 61 F CB 0.883 39.941 39.000 0.097 0.000 1.301 61 F HN 0.070 nan 8.300 nan 0.000 0.482 68 D N 2.411 122.702 120.400 -0.182 0.000 2.350 68 D HA 0.598 5.236 4.640 -0.004 0.000 0.249 68 D C -0.394 175.734 176.300 -0.287 0.000 1.119 68 D CA 0.471 54.328 54.000 -0.238 0.000 0.886 68 D CB 0.650 41.321 40.800 -0.215 0.000 1.195 68 D HN 0.240 nan 8.370 nan 0.000 0.437 69 M N 2.154 121.598 119.600 -0.259 0.000 2.598 69 M HA 0.428 4.905 4.480 -0.004 0.000 0.317 69 M C -0.983 175.225 176.300 -0.153 0.000 1.179 69 M CA -1.032 54.123 55.300 -0.241 0.000 0.936 69 M CB 1.619 34.047 32.600 -0.287 0.000 1.713 69 M HN 0.270 nan 8.290 nan 0.000 0.460 70 L N 2.785 123.947 121.223 -0.101 0.000 2.322 70 L HA 0.643 4.981 4.340 -0.004 0.000 0.281 70 L C -1.599 175.313 176.870 0.071 0.000 1.014 70 L CA -0.195 54.633 54.840 -0.020 0.000 0.815 70 L CB 1.125 43.169 42.059 -0.023 0.000 1.247 70 L HN 0.618 nan 8.230 nan 0.000 0.421 71 L N 6.207 127.487 121.223 0.095 0.000 2.313 71 L HA 0.534 4.871 4.340 -0.004 0.000 0.283 71 L C -0.940 176.179 176.870 0.416 0.000 1.013 71 L CA -0.470 54.494 54.840 0.207 0.000 0.816 71 L CB 1.629 43.674 42.059 -0.025 0.000 1.236 71 L HN 0.506 nan 8.230 nan 0.000 0.419 72 L N 5.681 127.189 121.223 0.475 0.000 2.333 72 L HA 0.551 4.889 4.340 -0.004 0.000 0.280 72 L C -2.201 174.680 176.870 0.018 0.000 1.004 72 L CA -1.768 53.238 54.840 0.277 0.000 0.820 72 L CB 2.319 44.480 42.059 0.169 0.000 1.247 72 L HN 0.324 nan 8.230 nan 0.000 0.416 73 P HA 0.064 nan 4.420 nan 0.000 0.278 73 P C -1.331 175.724 177.300 -0.409 0.000 1.238 73 P CA -0.303 62.064 63.100 -1.222 0.000 0.794 73 P CB 1.224 32.034 31.700 -1.484 0.000 0.955 74 D N 3.704 123.894 120.400 -0.351 0.000 2.427 74 D HA 0.165 4.802 4.640 -0.004 0.000 0.226 74 D C -1.459 174.832 176.300 -0.015 0.000 1.076 74 D CA -2.603 51.392 54.000 -0.008 0.000 0.849 74 D CB 1.004 41.785 40.800 -0.033 0.000 1.052 74 D HN 0.118 nan 8.370 nan 0.000 0.515 75 P HA -0.154 nan 4.420 nan 0.000 0.220 75 P C 0.997 178.274 177.300 -0.038 0.000 1.148 75 P CA 0.727 63.891 63.100 0.107 0.000 0.803 75 P CB 0.583 32.334 31.700 0.084 0.000 0.782 76 E N 0.520 120.668 120.200 -0.087 0.000 2.338 76 E HA -0.108 4.240 4.350 -0.004 0.000 0.197 76 E C 1.592 178.036 176.600 -0.260 0.000 1.007 76 E CA 1.430 57.683 56.400 -0.245 0.000 0.849 76 E CB -0.909 28.465 29.700 -0.543 0.000 0.774 76 E HN 0.274 nan 8.360 nan 0.000 0.506 77 T N -2.645 111.800 114.554 -0.182 0.000 3.086 77 T HA 0.414 4.761 4.350 -0.004 0.000 0.250 77 T C 0.681 175.294 174.700 -0.145 0.000 1.074 77 T CA 0.064 62.067 62.100 -0.162 0.000 0.988 77 T CB 0.142 68.935 68.868 -0.125 0.000 0.988 77 T HN 0.171 nan 8.240 nan 0.000 0.530 78 A N 2.424 125.165 122.820 -0.131 0.000 2.492 78 A HA 0.620 4.938 4.320 -0.004 0.000 0.254 78 A C 0.193 177.710 177.584 -0.111 0.000 1.091 78 A CA -0.426 51.542 52.037 -0.115 0.000 0.768 78 A CB 0.147 19.099 19.000 -0.081 0.000 1.028 78 A HN 0.405 nan 8.150 nan 0.000 0.498 79 R N 2.258 122.696 120.500 -0.104 0.000 2.626 79 R HA 0.322 4.659 4.340 -0.004 0.000 0.274 79 R C -1.094 175.164 176.300 -0.070 0.000 1.031 79 R CA -0.931 55.119 56.100 -0.085 0.000 0.898 79 R CB 1.122 31.376 30.300 -0.076 0.000 1.222 79 R HN 0.612 nan 8.270 nan 0.000 0.455 80 I N 2.065 122.600 120.570 -0.058 0.000 2.618 80 I HA -0.015 4.152 4.170 -0.004 0.000 0.284 80 I C 0.860 176.949 176.117 -0.047 0.000 1.146 80 I CA 0.048 61.318 61.300 -0.050 0.000 1.425 80 I CB 0.139 38.109 38.000 -0.049 0.000 1.383 80 I HN 0.379 nan 8.210 nan 0.000 0.562 81 D N 9.633 130.018 120.400 -0.024 0.000 2.343 81 D HA 0.127 4.765 4.640 -0.004 0.000 0.255 81 D C -1.599 174.638 176.300 -0.104 0.000 1.187 81 D CA -1.306 52.701 54.000 0.012 0.000 0.875 81 D CB 1.728 42.590 40.800 0.103 0.000 1.136 81 D HN 0.300 nan 8.370 nan 0.000 0.469 82 P HA 0.046 nan 4.420 nan 0.000 0.249 82 P C 0.651 177.639 177.300 -0.521 0.000 1.229 82 P CA 0.306 63.099 63.100 -0.512 0.000 0.788 82 P CB 0.090 31.342 31.700 -0.747 0.000 1.072 83 F N -0.468 119.512 119.950 0.050 0.000 2.602 83 F HA 0.305 4.829 4.527 -0.004 0.000 0.284 83 F C 1.490 177.322 175.800 0.053 0.000 1.111 83 F CA -0.447 57.573 58.000 0.034 0.000 1.405 83 F CB -0.549 38.446 39.000 -0.009 0.000 1.121 83 F HN -0.297 nan 8.300 nan 0.000 0.603 84 R N 1.185 121.822 120.500 0.227 0.000 2.401 84 R HA 0.349 4.687 4.340 -0.004 0.000 0.299 84 R C 1.273 177.648 176.300 0.125 0.000 1.064 84 R CA 0.350 56.553 56.100 0.173 0.000 1.000 84 R CB 0.928 31.327 30.300 0.165 0.000 0.973 84 R HN 0.235 nan 8.270 nan 0.000 0.438 85 A N 4.453 127.346 122.820 0.121 0.000 1.877 85 A HA -0.052 4.266 4.320 -0.004 0.000 0.216 85 A C 0.898 178.537 177.584 0.092 0.000 1.186 85 A CA 1.496 53.591 52.037 0.097 0.000 0.620 85 A CB -0.439 18.617 19.000 0.093 0.000 0.822 85 A HN 0.771 nan 8.150 nan 0.000 0.443 86 A N -0.054 122.844 122.820 0.130 0.000 2.454 86 A HA 0.448 4.765 4.320 -0.004 0.000 0.260 86 A C 0.245 177.893 177.584 0.106 0.000 1.106 86 A CA -0.332 51.789 52.037 0.139 0.000 0.780 86 A CB -0.091 19.096 19.000 0.312 0.000 1.044 86 A HN 0.288 nan 8.150 nan 0.000 0.498 87 K N 2.111 122.526 120.400 0.025 0.000 2.419 87 K HA 0.223 4.541 4.320 -0.004 0.000 0.282 87 K C -0.361 176.248 176.600 0.015 0.000 1.056 87 K CA 0.956 57.247 56.287 0.006 0.000 1.035 87 K CB -0.087 32.398 32.500 -0.025 0.000 0.921 87 K HN 0.675 nan 8.250 nan 0.000 0.472 88 T N 4.405 118.981 114.554 0.037 0.000 2.876 88 T HA 0.408 4.755 4.350 -0.004 0.000 0.289 88 T C -1.390 173.304 174.700 -0.010 0.000 1.014 88 T CA -0.757 61.371 62.100 0.048 0.000 0.986 88 T CB 1.130 70.057 68.868 0.099 0.000 1.021 88 T HN 0.360 nan 8.240 nan 0.000 0.458 89 L N 3.757 124.949 121.223 -0.051 0.000 2.280 89 L HA 0.553 4.891 4.340 -0.004 0.000 0.287 89 L C -0.774 176.015 176.870 -0.135 0.000 1.023 89 L CA -0.509 54.269 54.840 -0.104 0.000 0.819 89 L CB 0.666 42.632 42.059 -0.155 0.000 1.212 89 L HN 0.435 nan 8.230 nan 0.000 0.420 90 N N 6.561 125.188 118.700 -0.120 0.000 2.455 90 N HA 0.556 5.293 4.740 -0.004 0.000 0.280 90 N C -0.940 174.488 175.510 -0.137 0.000 1.055 90 N CA -0.016 52.950 53.050 -0.140 0.000 0.961 90 N CB 1.461 39.846 38.487 -0.170 0.000 1.121 90 N HN 0.538 nan 8.380 nan 0.000 0.476 91 I N 1.138 121.649 120.570 -0.098 0.000 2.619 91 I HA 0.301 4.469 4.170 -0.004 0.000 0.292 91 I C -0.508 175.612 176.117 0.004 0.000 1.100 91 I CA -1.054 60.187 61.300 -0.098 0.000 1.043 91 I CB 1.935 39.829 38.000 -0.178 0.000 1.239 91 I HN 0.172 nan 8.210 nan 0.000 0.420 92 N N 4.423 123.060 118.700 -0.105 0.000 2.524 92 N HA 0.589 5.327 4.740 -0.004 0.000 0.283 92 N C -1.136 174.244 175.510 -0.217 0.000 1.142 92 N CA 0.020 53.033 53.050 -0.061 0.000 0.984 92 N CB 1.008 39.415 38.487 -0.133 0.000 1.155 92 N HN 0.341 nan 8.380 nan 0.000 0.467 93 F N 0.157 119.959 119.950 -0.247 0.000 2.593 93 F HA 0.513 5.037 4.527 -0.004 0.000 0.320 93 F C -0.218 175.394 175.800 -0.314 0.000 1.060 93 F CA -0.964 56.907 58.000 -0.214 0.000 0.940 93 F CB 1.288 40.238 39.000 -0.084 0.000 1.268 93 F HN 0.222 nan 8.300 nan 0.000 0.475 94 F N 1.051 121.104 119.950 0.171 0.000 2.425 94 F HA 0.574 5.099 4.527 -0.004 0.000 0.331 94 F C -0.170 175.693 175.800 0.106 0.000 1.085 94 F CA -1.080 56.969 58.000 0.080 0.000 1.028 94 F CB 1.221 40.261 39.000 0.065 0.000 1.177 94 F HN -0.080 nan 8.300 nan 0.000 0.487 95 V N 3.350 123.362 119.914 0.162 0.000 2.383 95 V HA 0.271 4.388 4.120 -0.004 0.000 0.275 95 V C -0.136 175.939 176.094 -0.032 0.000 1.036 95 V CA -0.530 61.820 62.300 0.083 0.000 0.889 95 V CB 0.399 32.279 31.823 0.094 0.000 0.985 95 V HN 0.666 nan 8.190 nan 0.000 0.459 96 H N 1.986 121.089 119.070 0.054 0.000 2.679 96 H HA 0.320 4.874 4.556 -0.004 0.000 0.367 96 H C -0.738 174.556 175.328 -0.056 0.000 1.162 96 H CA -0.763 55.302 56.048 0.027 0.000 1.181 96 H CB 2.368 32.141 29.762 0.018 0.000 1.693 96 H HN 0.732 nan 8.280 nan 0.000 0.538 97 D N 2.221 122.659 120.400 0.063 0.000 2.425 97 D HA 0.022 4.659 4.640 -0.004 0.000 0.247 97 D C -1.545 174.667 176.300 -0.146 0.000 1.147 97 D CA -1.196 52.764 54.000 -0.068 0.000 0.879 97 D CB 1.315 42.131 40.800 0.026 0.000 1.179 97 D HN 0.181 nan 8.370 nan 0.000 0.456 98 P HA -0.068 nan 4.420 nan 0.000 0.217 98 P C 0.681 177.790 177.300 -0.319 0.000 1.151 98 P CA 0.977 63.828 63.100 -0.415 0.000 0.828 98 P CB 0.035 31.365 31.700 -0.616 0.000 0.788 99 F N 0.180 120.134 119.950 0.006 0.000 2.098 99 F HA -0.077 4.447 4.527 -0.004 0.000 0.294 99 F C 2.375 178.184 175.800 0.015 0.000 1.107 99 F CA 1.780 59.783 58.000 0.006 0.000 1.234 99 F CB -2.475 36.526 39.000 0.002 0.000 1.002 99 F HN -0.070 nan 8.300 nan 0.000 0.472 100 T N -2.227 112.451 114.554 0.207 0.000 3.081 100 T HA 0.142 4.489 4.350 -0.004 0.000 0.255 100 T C 1.240 175.995 174.700 0.092 0.000 1.113 100 T CA 0.277 62.461 62.100 0.140 0.000 1.082 100 T CB -0.467 68.487 68.868 0.144 0.000 0.939 100 T HN 0.320 nan 8.240 nan 0.000 0.506 101 L N -0.403 120.863 121.223 0.072 0.000 4.555 101 L HA -0.153 4.184 4.340 -0.004 0.000 0.431 101 L C -0.195 176.799 176.870 0.207 0.000 1.136 101 L CA 0.483 55.367 54.840 0.074 0.000 0.972 101 L CB -1.516 40.541 42.059 -0.004 0.000 1.999 101 L HN 0.427 nan 8.230 nan 0.000 0.900 102 E N 0.999 121.301 120.200 0.171 0.000 2.376 102 E HA 0.185 4.532 4.350 -0.004 0.000 0.266 102 E C -1.948 174.731 176.600 0.131 0.000 1.009 102 E CA -1.731 54.760 56.400 0.151 0.000 0.902 102 E CB 0.401 30.161 29.700 0.100 0.000 0.972 102 E HN 0.053 nan 8.360 nan 0.000 0.439 103 P HA -0.090 nan 4.420 nan 0.000 0.264 103 P C -0.425 176.828 177.300 -0.078 0.000 1.193 103 P CA 0.139 63.061 63.100 -0.297 0.000 0.763 103 P CB -0.023 31.523 31.700 -0.256 0.000 0.810 104 Y N 3.576 123.759 120.300 -0.196 0.000 2.569 104 Y HA 0.016 4.564 4.550 -0.004 0.000 0.332 104 Y C 1.518 177.364 175.900 -0.090 0.000 1.120 104 Y CA -0.244 57.797 58.100 -0.098 0.000 1.416 104 Y CB 0.277 38.690 38.460 -0.080 0.000 1.210 104 Y HN 0.433 nan 8.280 nan 0.000 0.528 105 S N 4.756 120.255 115.700 -0.334 0.000 2.547 105 S HA -0.047 4.420 4.470 -0.004 0.000 0.235 105 S C 1.199 175.471 174.600 -0.547 0.000 0.980 105 S CA 0.798 58.776 58.200 -0.370 0.000 0.941 105 S CB -0.183 62.898 63.200 -0.199 0.000 0.763 105 S HN 0.841 nan 8.310 nan 0.000 0.532 106 R N 0.724 120.597 120.500 -1.046 0.000 2.472 106 R HA 0.233 4.571 4.340 -0.004 0.000 0.279 106 R C -0.571 175.483 176.300 -0.410 0.000 0.953 106 R CA 0.051 55.742 56.100 -0.681 0.000 1.088 106 R CB 0.098 30.057 30.300 -0.568 0.000 1.197 106 R HN 0.348 nan 8.270 nan 0.000 0.536 107 D N 1.576 121.757 120.400 -0.366 0.000 2.336 107 D HA 0.095 4.732 4.640 -0.004 0.000 0.249 107 D C -1.738 174.449 176.300 -0.188 0.000 1.213 107 D CA -2.482 51.454 54.000 -0.107 0.000 0.870 107 D CB 1.652 42.467 40.800 0.026 0.000 1.076 107 D HN -0.168 nan 8.370 nan 0.000 0.483 108 P HA -0.157 nan 4.420 nan 0.000 0.216 108 P C 1.204 178.293 177.300 -0.351 0.000 1.150 108 P CA 1.194 64.151 63.100 -0.237 0.000 0.843 108 P CB 0.218 31.843 31.700 -0.124 0.000 0.787 109 R N -0.997 119.200 120.500 -0.505 0.000 2.081 109 R HA -0.084 4.254 4.340 -0.004 0.000 0.235 109 R C 1.968 178.252 176.300 -0.025 0.000 1.131 109 R CA 1.236 57.051 56.100 -0.474 0.000 0.960 109 R CB -0.825 29.106 30.300 -0.614 0.000 0.856 109 R HN 0.249 nan 8.270 nan 0.000 0.436 110 N N 1.014 119.718 118.700 0.007 0.000 2.166 110 N HA -0.131 4.606 4.740 -0.004 0.000 0.186 110 N C 1.861 177.286 175.510 -0.142 0.000 1.019 110 N CA 1.180 54.215 53.050 -0.026 0.000 0.856 110 N CB -0.193 38.227 38.487 -0.111 0.000 0.993 110 N HN 0.221 nan 8.380 nan 0.000 0.426 111 I N 1.027 121.451 120.570 -0.242 0.000 2.226 111 I HA -0.239 3.928 4.170 -0.004 0.000 0.245 111 I C 2.289 178.239 176.117 -0.277 0.000 1.100 111 I CA 1.025 62.099 61.300 -0.378 0.000 1.374 111 I CB -0.258 37.369 38.000 -0.622 0.000 1.057 111 I HN 0.064 nan 8.210 nan 0.000 0.413 112 A N 0.645 123.372 122.820 -0.155 0.000 1.902 112 A HA -0.249 4.068 4.320 -0.004 0.000 0.217 112 A C 2.432 180.005 177.584 -0.018 0.000 1.181 112 A CA 1.832 53.844 52.037 -0.042 0.000 0.623 112 A CB -0.632 18.428 19.000 0.100 0.000 0.818 112 A HN 0.350 nan 8.150 nan 0.000 0.443 113 R N -0.137 120.361 120.500 -0.003 0.000 2.073 113 R HA -0.124 4.213 4.340 -0.004 0.000 0.234 113 R C 2.137 178.407 176.300 -0.050 0.000 1.134 113 R CA 1.795 57.881 56.100 -0.022 0.000 0.952 113 R CB -0.250 30.011 30.300 -0.065 0.000 0.850 113 R HN 0.489 nan 8.270 nan 0.000 0.433 114 K N -0.152 120.198 120.400 -0.083 0.000 2.103 114 K HA -0.140 4.177 4.320 -0.004 0.000 0.207 114 K C 2.062 178.658 176.600 -0.007 0.000 1.048 114 K CA 1.398 57.644 56.287 -0.070 0.000 0.930 114 K CB -0.154 32.267 32.500 -0.131 0.000 0.716 114 K HN 0.258 nan 8.250 nan 0.000 0.444 115 A N 1.625 124.431 122.820 -0.023 0.000 1.902 115 A HA -0.216 4.102 4.320 -0.004 0.000 0.217 115 A C 1.916 179.577 177.584 0.128 0.000 1.181 115 A CA 1.532 53.608 52.037 0.065 0.000 0.623 115 A CB -0.356 18.668 19.000 0.041 0.000 0.818 115 A HN 0.308 nan 8.150 nan 0.000 0.443 116 E N -0.195 120.047 120.200 0.069 0.000 2.072 116 E HA -0.168 4.179 4.350 -0.004 0.000 0.191 116 E C 1.773 178.405 176.600 0.053 0.000 0.985 116 E CA 1.091 57.526 56.400 0.059 0.000 0.801 116 E CB -0.213 29.496 29.700 0.016 0.000 0.750 116 E HN 0.537 nan 8.360 nan 0.000 0.452 117 N N 0.425 119.152 118.700 0.043 0.000 2.166 117 N HA -0.186 4.552 4.740 -0.004 0.000 0.186 117 N C 1.632 177.186 175.510 0.075 0.000 1.019 117 N CA 0.920 53.993 53.050 0.039 0.000 0.856 117 N CB -0.469 38.029 38.487 0.019 0.000 0.993 117 N HN 0.253 nan 8.380 nan 0.000 0.426 118 Y N 1.543 121.841 120.300 -0.004 0.000 2.145 118 Y HA -0.149 4.399 4.550 -0.004 0.000 0.286 118 Y C 2.280 178.195 175.900 0.025 0.000 1.145 118 Y CA 0.998 59.102 58.100 0.008 0.000 1.148 118 Y CB -0.643 37.822 38.460 0.009 0.000 0.981 118 Y HN -0.007 nan 8.280 nan 0.000 0.507 119 L N 0.602 121.818 121.223 -0.012 0.000 1.997 119 L HA -0.276 4.062 4.340 -0.004 0.000 0.216 119 L C 2.294 179.093 176.870 -0.119 0.000 1.074 119 L CA 2.187 56.981 54.840 -0.077 0.000 0.763 119 L CB -1.007 41.089 42.059 0.061 0.000 0.890 119 L HN 0.392 nan 8.230 nan 0.000 0.434 120 I N -0.488 120.048 120.570 -0.057 0.000 2.151 120 I HA -0.368 3.799 4.170 -0.004 0.000 0.243 120 I C 2.640 178.708 176.117 -0.081 0.000 1.080 120 I CA 1.779 63.051 61.300 -0.046 0.000 1.339 120 I CB -0.567 37.423 38.000 -0.017 0.000 1.039 120 I HN 0.570 nan 8.210 nan 0.000 0.409 121 S N -0.208 115.425 115.700 -0.111 0.000 2.442 121 S HA -0.173 4.295 4.470 -0.004 0.000 0.236 121 S C 1.967 176.466 174.600 -0.168 0.000 1.007 121 S CA 1.454 59.587 58.200 -0.111 0.000 0.965 121 S CB -0.968 62.191 63.200 -0.068 0.000 0.773 121 S HN 0.619 nan 8.310 nan 0.000 0.504 122 T N -2.936 111.449 114.554 -0.282 0.000 3.088 122 T HA 0.387 4.734 4.350 -0.004 0.000 0.259 122 T C 1.819 176.446 174.700 -0.121 0.000 1.122 122 T CA 0.956 62.907 62.100 -0.249 0.000 1.095 122 T CB -0.743 67.912 68.868 -0.355 0.000 0.930 122 T HN 1.218 nan 8.240 nan 0.000 0.508 123 G N 1.309 110.055 108.800 -0.091 0.000 2.189 123 G HA2 -0.314 3.643 3.960 -0.004 0.000 0.267 123 G HA3 -0.314 3.643 3.960 -0.004 0.000 0.267 123 G C 0.830 175.714 174.900 -0.027 0.000 0.975 123 G CA 0.499 45.572 45.100 -0.045 0.000 0.644 123 G HN 0.592 nan 8.290 nan 0.000 0.537 124 I N 0.652 121.201 120.570 -0.035 0.000 2.226 124 I HA 0.271 4.439 4.170 -0.004 0.000 0.245 124 I C 1.624 177.753 176.117 0.021 0.000 1.100 124 I CA 1.674 62.973 61.300 -0.001 0.000 1.374 124 I CB -0.218 37.788 38.000 0.011 0.000 1.057 124 I HN 0.657 nan 8.210 nan 0.000 0.413 125 A N 0.188 123.022 122.820 0.023 0.000 2.599 125 A HA 0.410 4.727 4.320 -0.004 0.000 0.290 125 A C -0.791 176.818 177.584 0.042 0.000 1.101 125 A CA -0.213 51.854 52.037 0.051 0.000 0.674 125 A CB 0.687 19.738 19.000 0.085 0.000 1.277 125 A HN 0.199 nan 8.150 nan 0.000 0.419 126 D N -1.186 119.252 120.400 0.063 0.000 2.417 126 D HA 0.271 4.909 4.640 -0.004 0.000 0.207 126 D C 0.198 176.511 176.300 0.021 0.000 1.075 126 D CA 0.833 54.859 54.000 0.042 0.000 0.851 126 D CB 0.577 41.406 40.800 0.047 0.000 0.976 126 D HN 0.356 nan 8.370 nan 0.000 0.505 127 T N 0.040 114.605 114.554 0.018 0.000 2.952 127 T HA 0.725 5.073 4.350 -0.004 0.000 0.305 127 T C -1.166 173.448 174.700 -0.143 0.000 1.064 127 T CA -0.814 61.206 62.100 -0.134 0.000 1.008 127 T CB 1.943 70.624 68.868 -0.312 0.000 1.078 127 T HN 0.186 nan 8.240 nan 0.000 0.459 128 A N 2.712 125.443 122.820 -0.148 0.000 2.291 128 A HA 0.736 5.053 4.320 -0.004 0.000 0.311 128 A C -1.356 176.189 177.584 -0.064 0.000 1.224 128 A CA -0.628 51.409 52.037 -0.000 0.000 0.821 128 A CB 0.281 19.440 19.000 0.266 0.000 1.172 128 A HN 0.774 nan 8.150 nan 0.000 0.494 129 Y N 1.218 121.536 120.300 0.031 0.000 2.320 129 Y HA 0.557 5.104 4.550 -0.004 0.000 0.334 129 Y C -0.426 175.374 175.900 -0.165 0.000 1.055 129 Y CA -0.270 57.831 58.100 0.002 0.000 1.143 129 Y CB 1.146 39.472 38.460 -0.223 0.000 1.193 129 Y HN 0.578 nan 8.280 nan 0.000 0.477 130 F N 1.279 121.290 119.950 0.103 0.000 2.507 130 F HA 0.687 5.212 4.527 -0.004 0.000 0.325 130 F C 0.510 176.321 175.800 0.019 0.000 1.116 130 F CA -0.923 57.010 58.000 -0.111 0.000 0.930 130 F CB 2.171 40.852 39.000 -0.533 0.000 1.146 130 F HN 0.569 nan 8.300 nan 0.000 0.447 131 G N 1.584 110.466 108.800 0.136 0.000 2.530 131 G HA2 0.711 4.668 3.960 -0.004 0.000 0.316 131 G HA3 0.711 4.668 3.960 -0.004 0.000 0.316 131 G C -1.768 173.217 174.900 0.142 0.000 1.298 131 G CA -0.796 44.400 45.100 0.160 0.000 0.948 131 G HN 0.850 nan 8.290 nan 0.000 0.486 132 A N 2.355 125.206 122.820 0.052 0.000 2.371 132 A HA 0.817 5.135 4.320 -0.004 0.000 0.311 132 A C -0.452 177.077 177.584 -0.091 0.000 1.068 132 A CA -0.745 51.350 52.037 0.097 0.000 0.744 132 A CB 1.456 20.606 19.000 0.250 0.000 1.239 132 A HN 0.601 nan 8.150 nan 0.000 0.435 133 E N 1.286 121.503 120.200 0.029 0.000 2.141 133 E HA 0.519 4.866 4.350 -0.004 0.000 0.259 133 E C -0.615 175.984 176.600 -0.002 0.000 0.883 133 E CA -0.473 55.901 56.400 -0.044 0.000 0.744 133 E CB 1.838 31.567 29.700 0.048 0.000 1.150 133 E HN 0.716 nan 8.360 nan 0.000 0.420 134 A N 3.900 126.750 122.820 0.050 0.000 2.287 134 A HA 0.368 4.685 4.320 -0.004 0.000 0.317 134 A C -0.221 177.600 177.584 0.395 0.000 1.220 134 A CA -0.678 51.521 52.037 0.269 0.000 0.835 134 A CB 0.682 19.952 19.000 0.449 0.000 1.180 134 A HN 0.565 nan 8.150 nan 0.000 0.500 135 E N 0.720 121.041 120.200 0.200 0.000 2.318 135 E HA 0.650 4.998 4.350 -0.004 0.000 0.265 135 E C -0.790 175.796 176.600 -0.022 0.000 1.069 135 E CA -0.122 56.271 56.400 -0.013 0.000 0.893 135 E CB 1.232 30.838 29.700 -0.155 0.000 1.076 135 E HN 0.646 nan 8.360 nan 0.000 0.414 136 F N -1.507 118.209 119.950 -0.390 0.000 2.711 136 F HA 0.528 5.052 4.527 -0.005 0.000 0.313 136 F C -1.624 173.842 175.800 -0.556 0.000 1.141 136 F CA -1.262 56.354 58.000 -0.640 0.000 0.941 136 F CB 0.833 39.042 39.000 -1.319 0.000 1.349 136 F HN 0.270 nan 8.300 nan 0.000 0.464 137 Y N 1.526 121.706 120.300 -0.201 0.000 2.409 137 Y HA 0.696 5.244 4.550 -0.004 0.000 0.339 137 Y C -0.261 175.428 175.900 -0.352 0.000 1.033 137 Y CA -0.889 56.981 58.100 -0.383 0.000 1.094 137 Y CB 1.978 40.164 38.460 -0.456 0.000 1.210 137 Y HN 0.471 nan 8.280 nan 0.000 0.456 138 I N 4.453 124.791 120.570 -0.386 0.000 2.330 138 I HA 0.292 4.459 4.170 -0.004 0.000 0.289 138 I C -1.013 174.874 176.117 -0.383 0.000 1.001 138 I CA -0.252 60.871 61.300 -0.296 0.000 1.193 138 I CB 0.474 38.235 38.000 -0.399 0.000 1.345 138 I HN 0.369 nan 8.210 nan 0.000 0.461 139 F N 3.389 123.431 119.950 0.154 0.000 2.594 139 F HA 0.371 4.895 4.527 -0.004 0.000 0.335 139 F C 1.158 177.054 175.800 0.159 0.000 1.058 139 F CA -0.647 57.464 58.000 0.185 0.000 0.981 139 F CB 0.997 40.101 39.000 0.173 0.000 1.289 139 F HN 0.364 nan 8.300 nan 0.000 0.490 140 D N -0.553 120.083 120.400 0.393 0.000 2.338 140 D HA 0.083 4.720 4.640 -0.004 0.000 0.208 140 D C 0.016 176.409 176.300 0.155 0.000 0.997 140 D CA 0.868 54.996 54.000 0.213 0.000 0.880 140 D CB 0.403 41.303 40.800 0.167 0.000 0.980 140 D HN 0.365 nan 8.370 nan 0.000 0.509 141 S N -0.868 114.945 115.700 0.189 0.000 2.552 141 S HA 0.556 5.023 4.470 -0.004 0.000 0.272 141 S C -1.309 173.334 174.600 0.071 0.000 1.150 141 S CA -0.890 57.374 58.200 0.106 0.000 0.849 141 S CB 2.431 65.673 63.200 0.070 0.000 1.113 141 S HN -0.091 nan 8.310 nan 0.000 0.458 142 V N 1.586 121.542 119.914 0.069 0.000 2.808 142 V HA 0.924 5.041 4.120 -0.004 0.000 0.308 142 V C -1.142 174.987 176.094 0.058 0.000 1.099 142 V CA 0.412 62.754 62.300 0.071 0.000 0.920 142 V CB 1.824 33.728 31.823 0.134 0.000 1.014 142 V HN 1.792 nan 8.190 nan 0.000 0.425 143 S N 5.556 121.300 115.700 0.074 0.000 2.579 143 S HA 0.995 5.462 4.470 -0.004 0.000 0.272 143 S C -1.052 173.420 174.600 -0.213 0.000 1.141 143 S CA -0.633 57.498 58.200 -0.116 0.000 0.843 143 S CB 1.997 65.232 63.200 0.058 0.000 1.122 143 S HN 1.947 nan 8.310 nan 0.000 0.468 144 F N -1.422 118.214 119.950 -0.523 0.000 2.769 144 F HA 0.828 5.353 4.527 -0.003 0.000 0.313 144 F C -1.856 173.546 175.800 -0.663 0.000 1.146 144 F CA -0.845 56.578 58.000 -0.962 0.000 0.934 144 F CB 0.571 39.306 39.000 -0.442 0.000 1.283 144 F HN 0.848 nan 8.300 nan 0.000 0.443 145 D N -0.279 119.888 120.400 -0.388 0.000 2.692 145 D HA 0.584 5.222 4.640 -0.004 0.000 0.290 145 D C -1.772 174.534 176.300 0.010 0.000 1.281 145 D CA -0.614 53.359 54.000 -0.044 0.000 0.804 145 D CB 1.554 42.365 40.800 0.018 0.000 1.331 145 D HN 0.774 nan 8.370 nan 0.000 0.432 146 S N -0.344 115.383 115.700 0.045 0.000 2.776 146 S HA 0.668 5.135 4.470 -0.004 0.000 0.284 146 S C -1.077 173.548 174.600 0.041 0.000 1.160 146 S CA -0.678 57.544 58.200 0.036 0.000 1.051 146 S CB 0.408 63.620 63.200 0.020 0.000 1.037 146 S HN 0.517 nan 8.310 nan 0.000 0.485 147 R N 1.842 122.368 120.500 0.044 0.000 2.960 147 R HA 0.744 5.081 4.340 -0.004 0.000 0.249 147 R C 1.317 177.639 176.300 0.036 0.000 1.192 147 R CA -0.395 55.728 56.100 0.039 0.000 1.035 147 R CB 0.695 31.020 30.300 0.041 0.000 1.234 147 R HN 0.599 nan 8.270 nan 0.000 0.493 148 A N 0.994 123.834 122.820 0.033 0.000 1.933 148 A HA -0.172 4.145 4.320 -0.004 0.000 0.218 148 A C 1.173 178.785 177.584 0.046 0.000 1.175 148 A CA 1.861 53.921 52.037 0.039 0.000 0.628 148 A CB -0.470 18.550 19.000 0.034 0.000 0.814 148 A HN 0.786 nan 8.150 nan 0.000 0.444 149 N N -1.013 117.705 118.700 0.030 0.000 2.187 149 N HA 0.336 5.074 4.740 -0.004 0.000 0.212 149 N C 0.345 175.833 175.510 -0.036 0.000 1.152 149 N CA 0.916 53.976 53.050 0.017 0.000 0.872 149 N CB 0.578 39.073 38.487 0.013 0.000 1.025 149 N HN 0.477 nan 8.380 nan 0.000 0.514 150 G N -1.181 107.602 108.800 -0.028 0.000 2.368 150 G HA2 0.432 4.390 3.960 -0.004 0.000 0.293 150 G HA3 0.432 4.390 3.960 -0.004 0.000 0.293 150 G C -2.120 172.784 174.900 0.008 0.000 1.467 150 G CA -0.455 44.607 45.100 -0.064 0.000 0.804 150 G HN 0.157 nan 8.290 nan 0.000 0.535 151 S N -1.137 114.578 115.700 0.025 0.000 2.542 151 S HA 0.833 5.301 4.470 -0.004 0.000 0.276 151 S C -1.481 173.221 174.600 0.170 0.000 1.148 151 S CA -0.437 57.810 58.200 0.079 0.000 0.886 151 S CB 0.971 64.186 63.200 0.024 0.000 1.109 151 S HN 1.907 nan 8.310 nan 0.000 0.458 152 F N 2.557 122.509 119.950 0.005 0.000 2.713 152 F HA 0.863 5.389 4.527 -0.003 0.000 0.311 152 F C -1.727 174.148 175.800 0.125 0.000 1.141 152 F CA -1.129 56.866 58.000 -0.008 0.000 0.939 152 F CB 0.804 39.762 39.000 -0.070 0.000 1.325 152 F HN 0.683 nan 8.300 nan 0.000 0.453 153 Y N 0.321 120.546 120.300 -0.124 0.000 2.615 153 Y HA 0.834 5.382 4.550 -0.004 0.000 0.341 153 Y C -1.692 174.249 175.900 0.069 0.000 1.089 153 Y CA -1.190 56.792 58.100 -0.195 0.000 1.049 153 Y CB 2.091 40.445 38.460 -0.177 0.000 1.296 153 Y HN 0.942 nan 8.280 nan 0.000 0.470 154 E N 1.956 122.191 120.200 0.058 0.000 2.343 154 E HA 0.530 4.877 4.350 -0.004 0.000 0.288 154 E C -2.111 174.469 176.600 -0.033 0.000 0.907 154 E CA -0.835 55.514 56.400 -0.085 0.000 0.792 154 E CB 1.936 31.662 29.700 0.044 0.000 1.275 154 E HN 1.027 nan 8.360 nan 0.000 0.402 155 V N 0.951 120.747 119.914 -0.198 0.000 2.630 155 V HA 0.878 4.995 4.120 -0.004 0.000 0.305 155 V C -0.545 175.391 176.094 -0.262 0.000 1.046 155 V CA -0.523 61.529 62.300 -0.413 0.000 0.934 155 V CB 1.856 33.039 31.823 -1.066 0.000 1.003 155 V HN 0.733 nan 8.190 nan 0.000 0.451 156 D N 1.262 121.649 120.400 -0.022 0.000 2.602 156 D HA 0.846 5.484 4.640 -0.004 0.000 0.236 156 D C -1.058 175.546 176.300 0.507 0.000 1.209 156 D CA 0.195 54.399 54.000 0.340 0.000 0.831 156 D CB 2.418 43.355 40.800 0.229 0.000 1.478 156 D HN 1.240 nan 8.370 nan 0.000 0.438 157 A N 2.146 125.266 122.820 0.499 0.000 2.517 157 A HA 0.428 4.746 4.320 -0.004 0.000 0.297 157 A C 0.882 178.516 177.584 0.082 0.000 1.050 157 A CA -0.567 51.665 52.037 0.326 0.000 0.694 157 A CB 0.610 19.856 19.000 0.410 0.000 1.277 157 A HN 0.553 nan 8.150 nan 0.000 0.400 158 I N 1.441 122.042 120.570 0.051 0.000 2.145 158 I HA -0.313 3.854 4.170 -0.004 0.000 0.244 158 I C 2.483 178.534 176.117 -0.111 0.000 1.075 158 I CA 2.439 63.719 61.300 -0.032 0.000 1.332 158 I CB 0.073 38.054 38.000 -0.033 0.000 1.033 158 I HN 0.782 nan 8.210 nan 0.000 0.410 159 S N 0.266 115.903 115.700 -0.106 0.000 2.575 159 S HA 0.163 4.631 4.470 -0.004 0.000 0.215 159 S C 1.162 175.623 174.600 -0.233 0.000 0.966 159 S CA -0.077 58.046 58.200 -0.128 0.000 0.911 159 S CB -0.735 62.407 63.200 -0.096 0.000 0.780 159 S HN 0.337 nan 8.310 nan 0.000 0.514 160 G N 1.855 110.347 108.800 -0.514 0.000 2.391 160 G HA2 0.117 4.074 3.960 -0.004 0.000 0.234 160 G HA3 0.117 4.074 3.960 -0.004 0.000 0.234 160 G C 0.863 175.077 174.900 -1.144 0.000 1.284 160 G CA -0.154 44.151 45.100 -1.325 0.000 0.873 160 G HN 0.685 nan 8.290 nan 0.000 0.549 161 W N 1.315 122.187 121.300 -0.714 0.000 2.525 161 W HA -0.018 4.640 4.660 -0.003 0.000 0.259 161 W C 1.215 177.650 176.519 -0.140 0.000 1.253 161 W CA 0.397 57.581 57.345 -0.269 0.000 1.262 161 W CB -0.720 28.708 29.460 -0.053 0.000 1.122 161 W HN 0.817 nan 8.180 nan 0.000 0.607 162 W N 1.586 122.638 121.300 -0.414 0.000 3.180 162 W HA 0.232 4.889 4.660 -0.005 0.000 0.254 162 W C 0.739 177.188 176.519 -0.117 0.000 1.318 162 W CA 0.181 57.330 57.345 -0.328 0.000 1.608 162 W CB -1.384 27.720 29.460 -0.593 0.000 1.124 162 W HN -0.293 nan 8.180 nan 0.000 0.694 163 N N 0.722 119.215 118.700 -0.345 0.000 2.238 163 N HA -0.025 4.712 4.740 -0.004 0.000 0.222 163 N C 1.513 176.969 175.510 -0.089 0.000 1.133 163 N CA 1.137 54.075 53.050 -0.188 0.000 0.854 163 N CB -0.008 38.301 38.487 -0.297 0.000 1.041 163 N HN 0.331 nan 8.380 nan 0.000 0.510 164 T N -3.461 111.069 114.554 -0.041 0.000 2.929 164 T HA -0.058 4.290 4.350 -0.004 0.000 0.271 164 T C 1.789 176.487 174.700 -0.003 0.000 1.085 164 T CA 1.231 63.321 62.100 -0.015 0.000 1.125 164 T CB -0.213 68.662 68.868 0.012 0.000 0.874 164 T HN 0.139 nan 8.240 nan 0.000 0.494 165 G N 0.774 109.579 108.800 0.010 0.000 3.042 165 G HA2 0.488 4.446 3.960 -0.004 0.000 0.212 165 G HA3 0.488 4.446 3.960 -0.004 0.000 0.212 165 G C 0.598 175.503 174.900 0.008 0.000 1.166 165 G CA -0.020 45.088 45.100 0.014 0.000 0.767 165 G HN 0.828 nan 8.290 nan 0.000 0.546 166 A N 0.561 123.381 122.820 0.001 0.000 2.548 166 A HA 0.548 4.866 4.320 -0.004 0.000 0.247 166 A C 1.792 179.374 177.584 -0.002 0.000 1.067 166 A CA 0.600 52.637 52.037 -0.001 0.000 0.757 166 A CB 0.454 19.449 19.000 -0.008 0.000 0.996 166 A HN 0.702 nan 8.150 nan 0.000 0.504 167 A N 2.833 125.653 122.820 -0.001 0.000 1.902 167 A HA 0.238 4.555 4.320 -0.004 0.000 0.217 167 A C 1.404 178.986 177.584 -0.003 0.000 1.181 167 A CA 2.035 54.071 52.037 -0.001 0.000 0.623 167 A CB -0.567 18.432 19.000 -0.002 0.000 0.818 167 A HN 1.632 nan 8.150 nan 0.000 0.443 168 T N -3.549 111.003 114.554 -0.004 0.000 2.864 168 T HA 0.549 4.896 4.350 -0.004 0.000 0.299 168 T C -0.792 173.904 174.700 -0.007 0.000 1.166 168 T CA -1.004 61.093 62.100 -0.006 0.000 1.007 168 T CB 1.643 70.507 68.868 -0.006 0.000 1.219 168 T HN 0.128 nan 8.240 nan 0.000 0.506 169 E N 0.311 120.506 120.200 -0.009 0.000 2.391 169 E HA 0.416 4.764 4.350 -0.004 0.000 0.255 169 E C 1.635 178.232 176.600 -0.006 0.000 1.187 169 E CA 0.070 56.464 56.400 -0.010 0.000 0.941 169 E CB 0.434 30.125 29.700 -0.014 0.000 1.010 169 E HN 0.859 nan 8.360 nan 0.000 0.458 170 A N 1.491 124.310 122.820 -0.001 0.000 1.986 170 A HA -0.205 4.113 4.320 -0.004 0.000 0.220 170 A C 1.315 178.897 177.584 -0.005 0.000 1.171 170 A CA 2.086 54.124 52.037 0.001 0.000 0.640 170 A CB -0.472 18.534 19.000 0.010 0.000 0.811 170 A HN 0.643 nan 8.150 nan 0.000 0.451 171 D N -2.291 118.105 120.400 -0.008 0.000 2.340 171 D HA 0.232 4.869 4.640 -0.004 0.000 0.220 171 D C 1.169 177.463 176.300 -0.010 0.000 1.039 171 D CA 0.927 54.921 54.000 -0.010 0.000 0.866 171 D CB -0.290 40.502 40.800 -0.013 0.000 0.913 171 D HN 0.743 nan 8.370 nan 0.000 0.523 172 G N 1.181 109.975 108.800 -0.009 0.000 2.176 172 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.253 172 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.253 172 G C 0.448 175.343 174.900 -0.009 0.000 0.979 172 G CA 0.471 45.566 45.100 -0.009 0.000 0.641 172 G HN 0.738 nan 8.290 nan 0.000 0.530 173 S N 0.609 116.303 115.700 -0.010 0.000 2.603 173 S HA 0.679 5.146 4.470 -0.004 0.000 0.268 173 S C -2.015 172.580 174.600 -0.009 0.000 1.317 173 S CA -0.872 57.322 58.200 -0.010 0.000 1.012 173 S CB 1.887 65.079 63.200 -0.014 0.000 0.926 173 S HN 0.185 nan 8.310 nan 0.000 0.539 174 P HA 0.240 nan 4.420 nan 0.000 0.274 174 P C -0.634 176.664 177.300 -0.003 0.000 1.231 174 P CA -0.572 62.526 63.100 -0.003 0.000 0.790 174 P CB 0.294 31.994 31.700 -0.000 0.000 0.951 175 N N 2.137 120.837 118.700 -0.001 0.000 2.452 175 N HA 0.020 4.757 4.740 -0.004 0.000 0.266 175 N C 0.405 175.925 175.510 0.015 0.000 1.175 175 N CA 0.306 53.357 53.050 0.001 0.000 0.945 175 N CB 0.061 38.546 38.487 -0.003 0.000 1.063 175 N HN 0.250 nan 8.380 nan 0.000 0.472 176 R N 2.470 122.987 120.500 0.028 0.000 2.432 176 R HA 0.218 4.555 4.340 -0.004 0.000 0.260 176 R C 1.031 177.412 176.300 0.135 0.000 0.935 176 R CA 0.136 56.274 56.100 0.064 0.000 1.080 176 R CB 0.039 30.367 30.300 0.047 0.000 1.155 176 R HN 0.835 nan 8.270 nan 0.000 0.531 177 G N 0.924 109.776 108.800 0.088 0.000 2.562 177 G HA2 -0.378 3.579 3.960 -0.004 0.000 0.250 177 G HA3 -0.378 3.579 3.960 -0.004 0.000 0.250 177 G C -0.231 174.785 174.900 0.192 0.000 1.269 177 G CA -0.005 45.142 45.100 0.079 0.000 0.919 177 G HN 0.405 nan 8.290 nan 0.000 0.574 178 Y N -0.582 119.719 120.300 0.002 0.000 3.689 178 Y HA -0.231 4.316 4.550 -0.005 0.000 0.221 178 Y C 1.955 177.855 175.900 0.001 0.000 1.247 178 Y CA 1.669 59.777 58.100 0.013 0.000 1.671 178 Y CB -1.489 36.972 38.460 0.003 0.000 1.521 178 Y HN 0.593 nan 8.280 nan 0.000 0.632 179 K N -0.307 120.131 120.400 0.065 0.000 2.244 179 K HA 0.214 4.532 4.320 -0.004 0.000 0.200 179 K C 0.957 177.579 176.600 0.037 0.000 1.052 179 K CA 0.672 56.976 56.287 0.028 0.000 0.980 179 K CB 0.471 32.949 32.500 -0.037 0.000 0.838 179 K HN 0.149 nan 8.250 nan 0.000 0.481 180 V N 2.863 122.762 119.914 -0.026 0.000 2.599 180 V HA 0.044 4.161 4.120 -0.004 0.000 0.300 180 V C -0.338 175.617 176.094 -0.232 0.000 1.034 180 V CA -0.306 61.921 62.300 -0.121 0.000 1.115 180 V CB 0.245 31.922 31.823 -0.244 0.000 0.934 180 V HN 0.162 nan 8.190 nan 0.000 0.485 181 R N 5.778 126.148 120.500 -0.218 0.000 2.298 181 R HA 0.370 4.707 4.340 -0.004 0.000 0.310 181 R C -0.227 175.857 176.300 -0.360 0.000 1.068 181 R CA -0.381 55.583 56.100 -0.226 0.000 0.957 181 R CB 0.329 30.480 30.300 -0.248 0.000 1.003 181 R HN 0.829 nan 8.270 nan 0.000 0.454 182 H N 2.184 121.189 119.070 -0.108 0.000 2.482 182 H HA 0.197 4.750 4.556 -0.004 0.000 0.344 182 H C 0.145 175.371 175.328 -0.170 0.000 1.151 182 H CA -0.433 55.541 56.048 -0.124 0.000 1.300 182 H CB 1.171 30.871 29.762 -0.103 0.000 1.494 182 H HN 0.164 nan 8.280 nan 0.000 0.542 183 K N 0.551 120.937 120.400 -0.022 0.000 2.382 183 K HA 0.113 4.431 4.320 -0.004 0.000 0.275 183 K C 1.051 177.563 176.600 -0.147 0.000 1.009 183 K CA 0.694 56.918 56.287 -0.105 0.000 0.970 183 K CB 0.860 33.319 32.500 -0.070 0.000 0.934 183 K HN 1.028 nan 8.250 nan 0.000 0.479 184 G N 0.773 109.417 108.800 -0.261 0.000 2.213 184 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.226 184 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.226 184 G C 0.327 175.017 174.900 -0.350 0.000 0.992 184 G CA -0.185 44.761 45.100 -0.257 0.000 0.632 184 G HN 0.932 nan 8.290 nan 0.000 0.511 185 G N -1.213 107.306 108.800 -0.469 0.000 2.659 185 G HA2 0.579 4.537 3.960 -0.004 0.000 0.291 185 G HA3 0.579 4.537 3.960 -0.004 0.000 0.291 185 G C -0.152 174.435 174.900 -0.521 0.000 1.379 185 G CA -0.116 44.719 45.100 -0.442 0.000 1.254 185 G HN 0.279 nan 8.290 nan 0.000 0.590 186 Y N 1.138 121.141 120.300 -0.494 0.000 2.510 186 Y HA 0.253 4.800 4.550 -0.004 0.000 0.273 186 Y C 0.773 176.204 175.900 -0.781 0.000 1.119 186 Y CA 0.041 57.670 58.100 -0.785 0.000 1.286 186 Y CB 0.429 38.136 38.460 -1.255 0.000 1.061 186 Y HN 0.461 nan 8.280 nan 0.000 0.542 187 F N 1.220 121.241 119.950 0.120 0.000 2.739 187 F HA 0.394 4.919 4.527 -0.004 0.000 0.345 187 F C -2.319 173.510 175.800 0.049 0.000 1.373 187 F CA -3.092 54.952 58.000 0.074 0.000 1.160 187 F CB -0.682 38.349 39.000 0.052 0.000 1.137 187 F HN -0.157 nan 8.300 nan 0.000 0.524 188 P HA 0.201 nan 4.420 nan 0.000 0.272 188 P C 0.158 177.526 177.300 0.113 0.000 1.230 188 P CA -0.140 63.026 63.100 0.110 0.000 0.788 188 P CB 1.482 33.240 31.700 0.097 0.000 0.949 189 V N -1.264 118.700 119.914 0.083 0.000 3.264 189 V HA 0.539 4.657 4.120 -0.004 0.000 0.304 189 V C 0.560 176.680 176.094 0.042 0.000 1.086 189 V CA -0.908 61.428 62.300 0.059 0.000 1.090 189 V CB -0.602 31.244 31.823 0.038 0.000 1.112 189 V HN 0.777 nan 8.190 nan 0.000 0.472 190 A N 2.399 125.226 122.820 0.011 0.000 2.520 190 A HA 0.431 4.749 4.320 -0.004 0.000 0.235 190 A C -0.953 176.578 177.584 -0.088 0.000 1.065 190 A CA -0.206 51.807 52.037 -0.040 0.000 0.764 190 A CB -0.709 18.260 19.000 -0.052 0.000 1.002 190 A HN 0.942 nan 8.150 nan 0.000 0.502 191 P HA 0.059 nan 4.420 nan 0.000 0.249 191 P C 0.570 177.798 177.300 -0.120 0.000 1.229 191 P CA 0.391 63.321 63.100 -0.285 0.000 0.788 191 P CB 0.040 31.352 31.700 -0.645 0.000 1.072 192 N N 0.060 118.793 118.700 0.056 0.000 2.104 192 N HA -0.132 4.605 4.740 -0.004 0.000 0.190 192 N C 0.722 176.295 175.510 0.105 0.000 1.024 192 N CA 1.055 54.210 53.050 0.175 0.000 0.853 192 N CB -0.481 38.130 38.487 0.208 0.000 1.008 192 N HN 0.105 nan 8.380 nan 0.000 0.424 193 D N 0.633 121.079 120.400 0.076 0.000 2.336 193 D HA 0.062 4.700 4.640 -0.004 0.000 0.249 193 D C -0.174 176.133 176.300 0.013 0.000 1.213 193 D CA 0.243 54.296 54.000 0.088 0.000 0.870 193 D CB 0.619 41.475 40.800 0.094 0.000 1.076 193 D HN 0.186 nan 8.370 nan 0.000 0.483 194 Q N 2.741 122.515 119.800 -0.042 0.000 2.247 194 Q HA 0.055 4.393 4.340 -0.004 0.000 0.204 194 Q C -0.183 175.539 176.000 -0.463 0.000 0.872 194 Q CA -0.003 55.637 55.803 -0.272 0.000 0.951 194 Q CB 0.566 29.084 28.738 -0.365 0.000 1.099 194 Q HN 0.587 nan 8.270 nan 0.000 0.501 195 Y N -1.952 118.353 120.300 0.009 0.000 2.682 195 Y HA 0.109 4.657 4.550 -0.004 0.000 0.251 195 Y C 1.418 177.329 175.900 0.018 0.000 1.172 195 Y CA -0.295 57.813 58.100 0.013 0.000 1.186 195 Y CB 0.631 39.097 38.460 0.011 0.000 1.216 195 Y HN -0.106 nan 8.280 nan 0.000 0.540 196 V N 0.080 120.059 119.914 0.108 0.000 2.255 196 V HA -0.311 3.806 4.120 -0.004 0.000 0.247 196 V C 1.763 177.901 176.094 0.074 0.000 1.051 196 V CA 2.382 64.730 62.300 0.081 0.000 1.018 196 V CB -0.175 31.673 31.823 0.042 0.000 0.641 196 V HN 0.388 nan 8.190 nan 0.000 0.445 197 D N -0.368 120.064 120.400 0.053 0.000 2.144 197 D HA -0.119 4.519 4.640 -0.004 0.000 0.200 197 D C 1.964 178.305 176.300 0.069 0.000 0.978 197 D CA 1.015 55.043 54.000 0.048 0.000 0.833 197 D CB -0.230 40.586 40.800 0.026 0.000 0.961 197 D HN 0.332 nan 8.370 nan 0.000 0.470 198 L N 1.234 122.516 121.223 0.098 0.000 2.056 198 L HA -0.081 4.256 4.340 -0.004 0.000 0.207 198 L C 2.186 179.127 176.870 0.118 0.000 1.078 198 L CA 1.577 56.488 54.840 0.117 0.000 0.749 198 L CB -0.322 41.840 42.059 0.171 0.000 0.901 198 L HN -0.159 nan 8.230 nan 0.000 0.433 199 R N -0.380 120.201 120.500 0.134 0.000 2.081 199 R HA -0.162 4.175 4.340 -0.004 0.000 0.235 199 R C 1.903 178.262 176.300 0.099 0.000 1.131 199 R CA 1.606 57.781 56.100 0.125 0.000 0.960 199 R CB -0.520 29.849 30.300 0.115 0.000 0.856 199 R HN 0.450 nan 8.270 nan 0.000 0.436 200 D N 0.446 120.895 120.400 0.082 0.000 2.149 200 D HA -0.138 4.499 4.640 -0.004 0.000 0.198 200 D C 1.713 178.048 176.300 0.059 0.000 0.990 200 D CA 1.244 55.282 54.000 0.065 0.000 0.839 200 D CB -0.045 40.786 40.800 0.052 0.000 0.948 200 D HN 0.179 nan 8.370 nan 0.000 0.460 201 K N -0.128 120.310 120.400 0.062 0.000 2.057 201 K HA -0.069 4.249 4.320 -0.004 0.000 0.207 201 K C 2.260 178.895 176.600 0.059 0.000 1.049 201 K CA 0.976 57.299 56.287 0.059 0.000 0.931 201 K CB -0.088 32.452 32.500 0.068 0.000 0.714 201 K HN 0.136 nan 8.250 nan 0.000 0.440 202 M N 0.626 120.264 119.600 0.063 0.000 2.086 202 M HA -0.199 4.278 4.480 -0.004 0.000 0.261 202 M C 2.265 178.583 176.300 0.030 0.000 1.067 202 M CA 1.482 56.806 55.300 0.040 0.000 1.116 202 M CB -0.321 32.303 32.600 0.040 0.000 1.348 202 M HN 0.192 nan 8.290 nan 0.000 0.407 203 L N -0.232 121.024 121.223 0.055 0.000 1.989 203 L HA -0.235 4.102 4.340 -0.004 0.000 0.211 203 L C 2.405 179.297 176.870 0.036 0.000 1.071 203 L CA 1.717 56.589 54.840 0.054 0.000 0.749 203 L CB -0.531 41.570 42.059 0.070 0.000 0.890 203 L HN 0.346 nan 8.230 nan 0.000 0.431 204 T N -0.097 114.479 114.554 0.036 0.000 2.720 204 T HA -0.173 4.175 4.350 -0.004 0.000 0.268 204 T C 1.620 176.328 174.700 0.014 0.000 1.037 204 T CA 1.596 63.712 62.100 0.026 0.000 1.144 204 T CB -0.316 68.566 68.868 0.023 0.000 0.864 204 T HN 0.354 nan 8.240 nan 0.000 0.444 205 N N 1.159 119.864 118.700 0.008 0.000 2.166 205 N HA 0.032 4.769 4.740 -0.004 0.000 0.186 205 N C 1.858 177.375 175.510 0.012 0.000 1.019 205 N CA 0.746 53.787 53.050 -0.014 0.000 0.856 205 N CB -0.506 37.973 38.487 -0.012 0.000 0.993 205 N HN 0.362 nan 8.380 nan 0.000 0.426 206 L N 0.577 121.795 121.223 -0.008 0.000 2.027 206 L HA -0.077 4.260 4.340 -0.004 0.000 0.206 206 L C 2.172 179.138 176.870 0.160 0.000 1.074 206 L CA 0.887 55.711 54.840 -0.026 0.000 0.745 206 L CB -0.415 41.471 42.059 -0.288 0.000 0.898 206 L HN 0.069 nan 8.230 nan 0.000 0.433 207 I N 0.177 120.801 120.570 0.089 0.000 2.163 207 I HA -0.313 3.855 4.170 -0.004 0.000 0.243 207 I C 2.036 178.193 176.117 0.067 0.000 1.085 207 I CA 1.235 62.588 61.300 0.089 0.000 1.347 207 I CB -0.463 37.570 38.000 0.055 0.000 1.044 207 I HN 0.354 nan 8.210 nan 0.000 0.408 208 N N 0.098 118.823 118.700 0.042 0.000 2.453 208 N HA -0.105 4.632 4.740 -0.004 0.000 0.183 208 N C 1.511 177.030 175.510 0.015 0.000 1.041 208 N CA 0.882 53.939 53.050 0.012 0.000 0.900 208 N CB -0.157 38.320 38.487 -0.016 0.000 0.961 208 N HN 0.125 nan 8.380 nan 0.000 0.443 209 S N -0.997 114.746 115.700 0.072 0.000 2.614 209 S HA 0.326 4.793 4.470 -0.004 0.000 0.230 209 S C 1.160 175.764 174.600 0.007 0.000 0.952 209 S CA 0.297 58.544 58.200 0.078 0.000 0.949 209 S CB -0.057 63.262 63.200 0.200 0.000 0.786 209 S HN 0.558 nan 8.310 nan 0.000 0.478 210 G N 0.862 109.654 108.800 -0.013 0.000 2.176 210 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.253 210 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.253 210 G C 0.031 174.814 174.900 -0.196 0.000 0.979 210 G CA -0.438 44.586 45.100 -0.126 0.000 0.641 210 G HN 0.459 nan 8.290 nan 0.000 0.530 211 F N 0.492 120.367 119.950 -0.126 0.000 2.529 211 F HA 0.545 5.069 4.527 -0.004 0.000 0.365 211 F C 1.194 176.925 175.800 -0.114 0.000 1.102 211 F CA -0.076 57.823 58.000 -0.169 0.000 1.271 211 F CB 0.631 39.498 39.000 -0.222 0.000 1.120 211 F HN -0.026 nan 8.300 nan 0.000 0.579 212 I N 4.815 125.404 120.570 0.031 0.000 2.330 212 I HA 0.205 4.373 4.170 -0.004 0.000 0.289 212 I C -0.876 175.204 176.117 -0.060 0.000 1.001 212 I CA -0.220 61.066 61.300 -0.023 0.000 1.193 212 I CB 0.779 38.730 38.000 -0.081 0.000 1.345 212 I HN 0.230 nan 8.210 nan 0.000 0.461 213 L N 7.231 128.463 121.223 0.014 0.000 2.319 213 L HA 0.553 4.890 4.340 -0.004 0.000 0.281 213 L C -0.062 176.921 176.870 0.188 0.000 1.005 213 L CA -0.106 54.775 54.840 0.068 0.000 0.828 213 L CB 1.298 43.411 42.059 0.090 0.000 1.227 213 L HN 0.721 nan 8.230 nan 0.000 0.415 214 E N 1.763 122.224 120.200 0.435 0.000 2.489 214 E HA 0.333 4.680 4.350 -0.004 0.000 0.201 214 E C -0.596 176.035 176.600 0.052 0.000 0.752 214 E CA -1.010 55.505 56.400 0.192 0.000 0.948 214 E CB 1.530 31.302 29.700 0.120 0.000 1.871 214 E HN 0.271 nan 8.360 nan 0.000 0.383 215 K N 0.538 120.909 120.400 -0.047 0.000 2.504 215 K HA -0.028 4.290 4.320 -0.004 0.000 0.278 215 K C 0.390 176.801 176.600 -0.316 0.000 1.025 215 K CA 1.452 57.667 56.287 -0.119 0.000 1.093 215 K CB -0.055 32.396 32.500 -0.082 0.000 0.873 215 K HN 0.747 nan 8.250 nan 0.000 0.483 216 G N 3.220 111.872 108.800 -0.246 0.000 2.176 216 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.253 216 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.253 216 G C -0.437 174.167 174.900 -0.494 0.000 0.979 216 G CA 0.228 45.140 45.100 -0.314 0.000 0.641 216 G HN 0.827 nan 8.290 nan 0.000 0.530 217 H N 0.845 119.812 119.070 -0.172 0.000 2.467 217 H HA 0.733 5.286 4.556 -0.004 0.000 0.326 217 H C 0.541 175.748 175.328 -0.201 0.000 1.094 217 H CA -0.231 55.647 56.048 -0.283 0.000 1.253 217 H CB 0.932 30.627 29.762 -0.112 0.000 1.439 217 H HN 0.649 nan 8.280 nan 0.000 0.479 218 H N 0.601 119.744 119.070 0.120 0.000 3.017 218 H HA 0.332 4.885 4.556 -0.004 0.000 0.346 218 H C -1.163 174.191 175.328 0.043 0.000 1.286 218 H CA -1.081 54.997 56.048 0.050 0.000 1.120 218 H CB 2.062 31.815 29.762 -0.014 0.000 1.860 218 H HN 0.581 nan 8.280 nan 0.000 0.542 219 E N 1.984 122.307 120.200 0.206 0.000 2.151 219 E HA 0.458 4.805 4.350 -0.004 0.000 0.275 219 E C -1.303 175.323 176.600 0.044 0.000 0.936 219 E CA -0.770 55.709 56.400 0.131 0.000 0.777 219 E CB 1.669 31.431 29.700 0.105 0.000 1.108 219 E HN 0.423 nan 8.360 nan 0.000 0.401 220 V N 2.161 122.072 119.914 -0.006 0.000 2.876 220 V HA 0.799 4.917 4.120 -0.004 0.000 0.312 220 V C 0.201 176.243 176.094 -0.086 0.000 1.085 220 V CA -0.797 61.419 62.300 -0.140 0.000 0.945 220 V CB 1.950 33.585 31.823 -0.314 0.000 1.017 220 V HN 0.756 nan 8.190 nan 0.000 0.428 221 G N 0.543 109.340 108.800 -0.006 0.000 2.682 221 G HA2 0.607 4.564 3.960 -0.004 0.000 0.300 221 G HA3 0.607 4.564 3.960 -0.004 0.000 0.300 221 G C -1.250 173.784 174.900 0.224 0.000 1.391 221 G CA -0.548 44.575 45.100 0.038 0.000 0.990 221 G HN 0.805 nan 8.290 nan 0.000 0.501 222 S N 1.000 116.765 115.700 0.108 0.000 2.775 222 S HA 0.622 5.089 4.470 -0.004 0.000 0.277 222 S C 0.906 175.540 174.600 0.056 0.000 1.156 222 S CA 0.950 59.220 58.200 0.118 0.000 1.081 222 S CB 0.204 63.448 63.200 0.073 0.000 1.054 222 S HN 2.499 nan 8.310 nan 0.000 0.482 223 G N 4.439 113.317 108.800 0.129 0.000 2.622 223 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.307 223 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.307 223 G C 0.989 175.976 174.900 0.146 0.000 1.226 223 G CA 0.408 45.624 45.100 0.194 0.000 0.997 223 G HN 1.650 nan 8.290 nan 0.000 0.551 224 G N 0.265 109.116 108.800 0.085 0.000 2.920 224 G HA2 0.344 4.301 3.960 -0.004 0.000 0.208 224 G HA3 0.344 4.301 3.960 -0.004 0.000 0.208 224 G C 0.795 175.383 174.900 -0.519 0.000 1.159 224 G CA 1.315 46.239 45.100 -0.294 0.000 0.784 224 G HN 0.797 nan 8.290 nan 0.000 0.535 225 Q N 0.117 119.600 119.800 -0.529 0.000 2.230 225 Q HA 0.630 4.967 4.340 -0.004 0.000 0.248 225 Q C -0.620 174.972 176.000 -0.679 0.000 0.915 225 Q CA -0.406 54.847 55.803 -0.918 0.000 0.900 225 Q CB 1.384 29.511 28.738 -1.018 0.000 1.229 225 Q HN 0.184 nan 8.270 nan 0.000 0.439 226 A N 3.019 125.266 122.820 -0.954 0.000 2.609 226 A HA 0.644 4.961 4.320 -0.004 0.000 0.291 226 A C -1.712 175.332 177.584 -0.901 0.000 1.096 226 A CA -0.606 50.926 52.037 -0.842 0.000 0.684 226 A CB 2.117 20.627 19.000 -0.815 0.000 1.282 226 A HN 0.761 nan 8.150 nan 0.000 0.412 227 E N 0.457 120.442 120.200 -0.358 0.000 2.335 227 E HA 0.611 4.959 4.350 -0.004 0.000 0.280 227 E C -2.047 174.653 176.600 0.167 0.000 0.918 227 E CA -0.456 55.928 56.400 -0.027 0.000 0.765 227 E CB 1.646 31.331 29.700 -0.025 0.000 1.218 227 E HN 0.564 nan 8.360 nan 0.000 0.425 228 I N 4.555 125.349 120.570 0.374 0.000 2.468 228 I HA 0.272 4.440 4.170 -0.004 0.000 0.284 228 I C -0.295 175.941 176.117 0.198 0.000 1.038 228 I CA -0.972 60.512 61.300 0.307 0.000 1.083 228 I CB 1.271 39.488 38.000 0.362 0.000 1.223 228 I HN 0.423 nan 8.210 nan 0.000 0.443 229 N N 6.443 125.154 118.700 0.019 0.000 2.482 229 N HA 0.539 5.276 4.740 -0.004 0.000 0.279 229 N C -1.139 174.285 175.510 -0.144 0.000 1.182 229 N CA -0.267 52.659 53.050 -0.208 0.000 0.969 229 N CB 1.616 39.974 38.487 -0.215 0.000 1.201 229 N HN 0.522 nan 8.380 nan 0.000 0.523 230 Y N -3.538 116.623 120.300 -0.232 0.000 2.725 230 Y HA 0.353 4.900 4.550 -0.004 0.000 0.333 230 Y C -0.260 175.288 175.900 -0.587 0.000 1.242 230 Y CA -1.386 56.397 58.100 -0.529 0.000 1.059 230 Y CB 0.491 38.886 38.460 -0.108 0.000 1.306 230 Y HN 0.606 nan 8.280 nan 0.000 0.454 231 Q N 2.086 121.610 119.800 -0.459 0.000 2.330 231 Q HA 0.245 4.582 4.340 -0.004 0.000 0.279 231 Q C -0.406 175.546 176.000 -0.080 0.000 1.024 231 Q CA -0.478 55.171 55.803 -0.257 0.000 0.900 231 Q CB 0.349 28.905 28.738 -0.303 0.000 1.221 231 Q HN 0.582 nan 8.270 nan 0.000 0.396 232 F N 2.162 122.137 119.950 0.043 0.000 2.579 232 F HA 0.359 4.883 4.527 -0.004 0.000 0.311 232 F C 0.070 175.945 175.800 0.125 0.000 1.272 232 F CA -0.580 57.464 58.000 0.073 0.000 1.335 232 F CB 0.260 39.265 39.000 0.009 0.000 1.191 232 F HN 0.548 nan 8.300 nan 0.000 0.575 233 N N -1.540 117.451 118.700 0.486 0.000 2.927 233 N HA 0.240 4.978 4.740 -0.004 0.000 0.248 233 N C -1.595 174.249 175.510 0.557 0.000 1.443 233 N CA -0.216 53.084 53.050 0.418 0.000 0.870 233 N CB 2.027 40.673 38.487 0.266 0.000 1.444 233 N HN 0.908 nan 8.380 nan 0.000 0.519 234 S N 0.250 116.191 115.700 0.402 0.000 2.573 234 S HA 0.111 4.579 4.470 -0.004 0.000 0.277 234 S C 1.858 176.582 174.600 0.206 0.000 1.346 234 S CA -0.444 57.850 58.200 0.157 0.000 1.034 234 S CB 0.504 63.706 63.200 0.004 0.000 0.879 234 S HN 0.616 nan 8.310 nan 0.000 0.528 235 L N 1.339 122.675 121.223 0.189 0.000 1.976 235 L HA -0.202 4.135 4.340 -0.004 0.000 0.223 235 L C 2.489 179.448 176.870 0.148 0.000 1.081 235 L CA 2.228 57.167 54.840 0.164 0.000 0.784 235 L CB -0.568 41.543 42.059 0.088 0.000 0.896 235 L HN 0.831 nan 8.230 nan 0.000 0.438 236 L N -0.461 120.796 121.223 0.057 0.000 1.990 236 L HA -0.309 4.028 4.340 -0.004 0.000 0.213 236 L C 2.315 179.268 176.870 0.139 0.000 1.072 236 L CA 2.254 57.136 54.840 0.069 0.000 0.755 236 L CB -0.891 41.132 42.059 -0.060 0.000 0.889 236 L HN 0.381 nan 8.230 nan 0.000 0.432 237 H N -1.065 118.106 119.070 0.168 0.000 2.491 237 H HA 0.053 4.606 4.556 -0.004 0.000 0.290 237 H C 2.156 177.568 175.328 0.140 0.000 1.050 237 H CA 0.566 56.689 56.048 0.125 0.000 1.309 237 H CB -0.032 29.780 29.762 0.083 0.000 1.392 237 H HN 0.564 nan 8.280 nan 0.000 0.554 238 A N 1.147 124.163 122.820 0.326 0.000 1.902 238 A HA -0.123 4.194 4.320 -0.004 0.000 0.217 238 A C 2.509 180.335 177.584 0.403 0.000 1.181 238 A CA 1.397 53.668 52.037 0.391 0.000 0.623 238 A CB -0.819 18.442 19.000 0.434 0.000 0.818 238 A HN 0.461 nan 8.150 nan 0.000 0.443 239 A N -0.207 122.761 122.820 0.246 0.000 1.929 239 A HA -0.131 4.186 4.320 -0.004 0.000 0.216 239 A C 1.781 179.155 177.584 -0.350 0.000 1.176 239 A CA 1.632 53.495 52.037 -0.290 0.000 0.628 239 A CB -0.494 18.036 19.000 -0.782 0.000 0.816 239 A HN 0.468 nan 8.150 nan 0.000 0.444 240 D N 0.476 120.855 120.400 -0.035 0.000 2.104 240 D HA -0.154 4.483 4.640 -0.004 0.000 0.194 240 D C 1.253 177.577 176.300 0.040 0.000 0.994 240 D CA 1.532 55.578 54.000 0.077 0.000 0.830 240 D CB -0.399 40.510 40.800 0.182 0.000 0.959 240 D HN 0.352 nan 8.370 nan 0.000 0.452 241 D N 0.149 120.588 120.400 0.066 0.000 2.133 241 D HA -0.163 4.474 4.640 -0.004 0.000 0.195 241 D C 1.980 178.446 176.300 0.276 0.000 0.997 241 D CA 0.712 54.756 54.000 0.073 0.000 0.840 241 D CB -0.255 40.598 40.800 0.088 0.000 0.947 241 D HN 0.152 nan 8.370 nan 0.000 0.452 242 M N 0.688 120.432 119.600 0.241 0.000 2.099 242 M HA -0.127 4.351 4.480 -0.004 0.000 0.262 242 M C 1.762 178.146 176.300 0.140 0.000 1.067 242 M CA 1.435 56.883 55.300 0.245 0.000 1.124 242 M CB -0.347 32.322 32.600 0.115 0.000 1.353 242 M HN -0.186 nan 8.290 nan 0.000 0.410 243 Q N -0.144 119.660 119.800 0.007 0.000 2.096 243 Q HA -0.160 4.177 4.340 -0.004 0.000 0.204 243 Q C 2.208 178.261 176.000 0.088 0.000 0.982 243 Q CA 1.641 57.441 55.803 -0.005 0.000 0.850 243 Q CB -1.055 27.672 28.738 -0.018 0.000 0.901 243 Q HN 0.539 nan 8.270 nan 0.000 0.422 244 L N -0.128 121.192 121.223 0.162 0.000 2.109 244 L HA -0.146 4.191 4.340 -0.004 0.000 0.207 244 L C 2.264 179.344 176.870 0.350 0.000 1.086 244 L CA 1.511 56.506 54.840 0.259 0.000 0.760 244 L CB -0.821 41.378 42.059 0.233 0.000 0.910 244 L HN 0.158 nan 8.230 nan 0.000 0.437 245 Y N 0.596 121.020 120.300 0.207 0.000 2.097 245 Y HA -0.296 4.252 4.550 -0.004 0.000 0.282 245 Y C 2.420 178.301 175.900 -0.032 0.000 1.152 245 Y CA 2.284 60.363 58.100 -0.035 0.000 1.136 245 Y CB -0.208 38.270 38.460 0.029 0.000 0.975 245 Y HN 0.166 nan 8.280 nan 0.000 0.498 246 K N -1.116 119.228 120.400 -0.093 0.000 2.057 246 K HA -0.242 4.075 4.320 -0.004 0.000 0.207 246 K C 2.029 178.522 176.600 -0.178 0.000 1.049 246 K CA 1.739 57.795 56.287 -0.386 0.000 0.931 246 K CB -0.671 31.475 32.500 -0.590 0.000 0.714 246 K HN 0.429 nan 8.250 nan 0.000 0.440 247 Y N 1.572 121.780 120.300 -0.153 0.000 2.165 247 Y HA -0.209 4.338 4.550 -0.004 0.000 0.286 247 Y C 1.808 177.659 175.900 -0.081 0.000 1.155 247 Y CA 1.403 59.436 58.100 -0.110 0.000 1.164 247 Y CB -0.102 38.332 38.460 -0.044 0.000 0.978 247 Y HN -0.041 nan 8.280 nan 0.000 0.513 248 I N -0.721 119.838 120.570 -0.018 0.000 2.286 248 I HA -0.277 3.891 4.170 -0.004 0.000 0.245 248 I C 2.014 178.031 176.117 -0.167 0.000 1.104 248 I CA 0.532 61.854 61.300 0.037 0.000 1.397 248 I CB -0.284 37.789 38.000 0.121 0.000 1.072 248 I HN 0.216 nan 8.210 nan 0.000 0.417 249 I N 1.083 121.447 120.570 -0.344 0.000 2.179 249 I HA -0.271 3.897 4.170 -0.004 0.000 0.242 249 I C 2.415 178.310 176.117 -0.370 0.000 1.088 249 I CA 1.730 62.743 61.300 -0.477 0.000 1.357 249 I CB -1.210 36.258 38.000 -0.888 0.000 1.051 249 I HN 0.233 nan 8.210 nan 0.000 0.409 250 K N 0.580 120.803 120.400 -0.296 0.000 2.057 250 K HA -0.143 4.174 4.320 -0.004 0.000 0.207 250 K C 1.817 178.237 176.600 -0.300 0.000 1.049 250 K CA 1.324 57.482 56.287 -0.215 0.000 0.931 250 K CB -0.135 32.264 32.500 -0.169 0.000 0.714 250 K HN 0.380 nan 8.250 nan 0.000 0.440 251 N N -0.035 118.286 118.700 -0.632 0.000 2.376 251 N HA -0.048 4.689 4.740 -0.004 0.000 0.177 251 N C 1.571 176.616 175.510 -0.774 0.000 1.024 251 N CA 1.030 53.498 53.050 -0.970 0.000 0.893 251 N CB 0.059 37.382 38.487 -1.940 0.000 0.980 251 N HN 0.157 nan 8.380 nan 0.000 0.439 252 T N 1.364 115.668 114.554 -0.418 0.000 2.746 252 T HA -0.076 4.272 4.350 -0.004 0.000 0.267 252 T C 2.101 176.795 174.700 -0.011 0.000 1.039 252 T CA 1.319 63.421 62.100 0.003 0.000 1.142 252 T CB -0.203 68.724 68.868 0.098 0.000 0.866 252 T HN 0.286 nan 8.240 nan 0.000 0.444 253 A N 1.207 124.001 122.820 -0.043 0.000 1.877 253 A HA -0.110 4.207 4.320 -0.004 0.000 0.216 253 A C 2.171 179.786 177.584 0.051 0.000 1.186 253 A CA 1.218 53.267 52.037 0.020 0.000 0.620 253 A CB -1.089 17.925 19.000 0.023 0.000 0.822 253 A HN 0.707 nan 8.150 nan 0.000 0.443 254 W N 0.649 121.859 121.300 -0.149 0.000 2.358 254 W HA -0.177 4.481 4.660 -0.004 0.000 0.303 254 W C 2.036 178.503 176.519 -0.086 0.000 1.208 254 W CA 1.977 59.249 57.345 -0.122 0.000 1.274 254 W CB -0.302 29.044 29.460 -0.190 0.000 1.138 254 W HN 0.487 nan 8.180 nan 0.000 0.515 255 Q N -0.573 119.287 119.800 0.099 0.000 2.364 255 Q HA -0.114 4.223 4.340 -0.004 0.000 0.207 255 Q C 0.801 176.811 176.000 0.017 0.000 0.970 255 Q CA 0.779 56.625 55.803 0.073 0.000 0.888 255 Q CB -0.197 28.622 28.738 0.136 0.000 0.951 255 Q HN 0.291 nan 8.270 nan 0.000 0.469 256 N N -0.646 118.053 118.700 -0.002 0.000 2.328 256 N HA 0.093 4.830 4.740 -0.004 0.000 0.247 256 N C 0.173 175.657 175.510 -0.044 0.000 1.165 256 N CA 0.532 53.579 53.050 -0.005 0.000 0.873 256 N CB 1.467 39.973 38.487 0.032 0.000 1.125 256 N HN 0.254 nan 8.380 nan 0.000 0.513 257 G N 1.165 109.889 108.800 -0.127 0.000 2.160 257 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.251 257 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.251 257 G C 0.218 175.030 174.900 -0.147 0.000 1.008 257 G CA 0.517 45.512 45.100 -0.174 0.000 0.724 257 G HN 0.218 nan 8.290 nan 0.000 0.514 258 K N -0.982 119.349 120.400 -0.116 0.000 2.279 258 K HA 0.841 5.159 4.320 -0.004 0.000 0.238 258 K C -0.492 176.104 176.600 -0.006 0.000 1.084 258 K CA -0.214 56.064 56.287 -0.016 0.000 0.885 258 K CB 1.677 34.225 32.500 0.080 0.000 1.319 258 K HN 0.284 nan 8.250 nan 0.000 0.494 259 T N -0.164 114.466 114.554 0.126 0.000 3.071 259 T HA 0.411 4.758 4.350 -0.004 0.000 0.311 259 T C -1.510 173.347 174.700 0.261 0.000 1.042 259 T CA -0.546 61.699 62.100 0.240 0.000 1.028 259 T CB 1.029 70.057 68.868 0.266 0.000 1.068 259 T HN 0.147 nan 8.240 nan 0.000 0.451 260 V N 3.916 123.962 119.914 0.220 0.000 2.630 260 V HA 0.809 4.927 4.120 -0.004 0.000 0.305 260 V C 0.407 176.624 176.094 0.206 0.000 1.046 260 V CA -0.515 61.873 62.300 0.147 0.000 0.934 260 V CB 2.014 33.816 31.823 -0.034 0.000 1.003 260 V HN 1.003 nan 8.190 nan 0.000 0.451 261 T N 3.277 117.961 114.554 0.217 0.000 2.861 261 T HA 0.527 4.874 4.350 -0.004 0.000 0.287 261 T C -0.251 174.538 174.700 0.149 0.000 1.003 261 T CA -0.259 61.990 62.100 0.248 0.000 0.977 261 T CB 0.759 69.809 68.868 0.304 0.000 0.996 261 T HN 0.374 nan 8.240 nan 0.000 0.448 262 F N 3.800 123.862 119.950 0.187 0.000 2.660 262 F HA 0.338 4.862 4.527 -0.004 0.000 0.302 262 F C 1.331 177.230 175.800 0.165 0.000 1.103 262 F CA -0.675 57.443 58.000 0.197 0.000 1.340 262 F CB 0.149 39.240 39.000 0.151 0.000 1.048 262 F HN 0.521 nan 8.300 nan 0.000 0.551 263 M N -0.035 119.725 119.600 0.267 0.000 2.252 263 M HA 0.206 4.683 4.480 -0.004 0.000 0.333 263 M C -1.982 174.413 176.300 0.159 0.000 1.111 263 M CA -1.279 54.122 55.300 0.169 0.000 1.140 263 M CB 0.330 32.979 32.600 0.081 0.000 1.538 263 M HN -0.224 nan 8.290 nan 0.000 0.448 264 P HA -0.061 nan 4.420 nan 0.000 0.218 264 P C -0.282 177.066 177.300 0.081 0.000 1.149 264 P CA 1.609 64.760 63.100 0.085 0.000 0.817 264 P CB 0.145 31.858 31.700 0.022 0.000 0.785 265 K N -1.243 119.187 120.400 0.049 0.000 2.984 265 K HA 0.199 4.517 4.320 -0.004 0.000 0.211 265 K C -2.297 174.286 176.600 -0.028 0.000 1.174 265 K CA -1.313 54.991 56.287 0.028 0.000 0.978 265 K CB 0.423 32.931 32.500 0.013 0.000 1.212 265 K HN -0.133 nan 8.250 nan 0.000 0.589 266 P HA -0.001 nan 4.420 nan 0.000 0.224 266 P C -0.247 176.988 177.300 -0.109 0.000 1.157 266 P CA 0.400 63.436 63.100 -0.107 0.000 0.799 266 P CB 0.665 32.361 31.700 -0.006 0.000 0.809 267 L N -0.012 121.156 121.223 -0.092 0.000 2.313 267 L HA 0.402 4.740 4.340 -0.004 0.000 0.283 267 L C -0.005 176.933 176.870 0.114 0.000 1.013 267 L CA -1.364 53.460 54.840 -0.026 0.000 0.816 267 L CB 1.279 43.308 42.059 -0.050 0.000 1.236 267 L HN -0.162 nan 8.230 nan 0.000 0.419 268 F N 2.904 122.854 119.950 0.001 0.000 2.427 268 F HA 0.506 5.030 4.527 -0.005 0.000 0.352 268 F C 1.110 176.972 175.800 0.103 0.000 1.100 268 F CA -0.029 57.989 58.000 0.031 0.000 1.191 268 F CB 0.988 40.005 39.000 0.028 0.000 1.128 268 F HN 0.693 nan 8.300 nan 0.000 0.533 269 G N 3.640 112.102 108.800 -0.562 0.000 2.176 269 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.252 269 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.252 269 G C -0.549 174.308 174.900 -0.071 0.000 1.024 269 G CA 0.276 45.096 45.100 -0.468 0.000 0.755 269 G HN 0.891 nan 8.290 nan 0.000 0.507 270 D N -1.093 119.328 120.400 0.034 0.000 2.570 270 D HA 0.387 5.024 4.640 -0.004 0.000 0.244 270 D C -0.025 176.344 176.300 0.114 0.000 1.178 270 D CA -0.784 53.304 54.000 0.146 0.000 0.881 270 D CB 1.050 42.074 40.800 0.373 0.000 1.453 270 D HN 0.011 nan 8.370 nan 0.000 0.447 271 N N -0.270 118.515 118.700 0.143 0.000 2.357 271 N HA 0.254 4.992 4.740 -0.004 0.000 0.257 271 N C 0.202 175.824 175.510 0.186 0.000 1.250 271 N CA 0.533 53.643 53.050 0.100 0.000 0.862 271 N CB 0.672 39.183 38.487 0.040 0.000 1.066 271 N HN 0.390 nan 8.380 nan 0.000 0.468 272 G N 1.224 110.083 108.800 0.098 0.000 2.616 272 G HA2 0.271 4.229 3.960 -0.004 0.000 0.268 272 G HA3 0.271 4.229 3.960 -0.004 0.000 0.268 272 G C -0.790 174.183 174.900 0.122 0.000 1.213 272 G CA -0.483 44.691 45.100 0.124 0.000 0.926 272 G HN 0.544 nan 8.290 nan 0.000 0.523 273 S N -0.593 115.186 115.700 0.132 0.000 2.438 273 S HA 0.634 5.101 4.470 -0.004 0.000 0.316 273 S C 0.522 175.156 174.600 0.056 0.000 1.084 273 S CA -0.318 57.926 58.200 0.074 0.000 1.107 273 S CB 1.270 64.544 63.200 0.123 0.000 0.981 273 S HN 0.946 nan 8.310 nan 0.000 0.466 274 G N 1.688 110.483 108.800 -0.009 0.000 2.597 274 G HA2 0.689 4.646 3.960 -0.004 0.000 0.317 274 G HA3 0.689 4.646 3.960 -0.004 0.000 0.317 274 G C -1.003 173.876 174.900 -0.035 0.000 1.230 274 G CA -0.752 44.335 45.100 -0.022 0.000 0.996 274 G HN 0.611 nan 8.290 nan 0.000 0.490 275 M N 1.524 121.134 119.600 0.017 0.000 2.007 275 M HA 0.329 4.806 4.480 -0.004 0.000 0.285 275 M C -1.056 175.324 176.300 0.134 0.000 0.893 275 M CA -0.522 54.823 55.300 0.075 0.000 0.925 275 M CB 0.483 33.192 32.600 0.182 0.000 1.568 275 M HN 0.699 nan 8.290 nan 0.000 0.414 276 H N 2.961 122.085 119.070 0.089 0.000 2.848 276 H HA 0.211 4.765 4.556 -0.004 0.000 0.317 276 H C -0.617 174.769 175.328 0.097 0.000 1.046 276 H CA -0.511 55.566 56.048 0.048 0.000 1.470 276 H CB 0.568 30.353 29.762 0.038 0.000 1.483 276 H HN 0.635 nan 8.280 nan 0.000 0.548 277 C N 5.345 124.761 119.300 0.193 0.000 2.264 277 C HA 0.181 4.638 4.460 -0.004 0.000 0.322 277 C C 0.329 175.334 174.990 0.026 0.000 1.210 277 C CA -0.901 58.235 59.018 0.197 0.000 1.539 277 C CB -0.736 27.205 27.740 0.335 0.000 2.167 277 C HN 0.824 nan 8.230 nan 0.000 0.463 278 H N 2.356 121.429 119.070 0.006 0.000 2.582 278 H HA 0.370 4.923 4.556 -0.004 0.000 0.345 278 H C -0.331 174.821 175.328 -0.294 0.000 1.104 278 H CA 0.297 56.285 56.048 -0.100 0.000 1.390 278 H CB 1.113 30.822 29.762 -0.088 0.000 1.461 278 H HN 0.658 nan 8.280 nan 0.000 0.551 279 Q N 1.282 120.908 119.800 -0.289 0.000 2.345 279 Q HA 0.407 4.744 4.340 -0.004 0.000 0.275 279 Q C -1.172 174.574 176.000 -0.423 0.000 1.063 279 Q CA -0.836 54.613 55.803 -0.590 0.000 0.819 279 Q CB 2.863 31.182 28.738 -0.699 0.000 1.356 279 Q HN 0.788 nan 8.270 nan 0.000 0.418 280 S N 1.294 116.789 115.700 -0.341 0.000 2.550 280 S HA 0.710 5.178 4.470 -0.004 0.000 0.270 280 S C -1.393 173.236 174.600 0.049 0.000 1.145 280 S CA -0.836 57.280 58.200 -0.140 0.000 0.852 280 S CB 0.979 64.223 63.200 0.073 0.000 1.119 280 S HN 0.496 nan 8.310 nan 0.000 0.465 281 L N 1.354 122.625 121.223 0.079 0.000 2.325 281 L HA 0.701 5.038 4.340 -0.004 0.000 0.278 281 L C -1.255 175.807 176.870 0.321 0.000 1.023 281 L CA -0.503 54.450 54.840 0.187 0.000 0.811 281 L CB 1.268 43.381 42.059 0.089 0.000 1.249 281 L HN 0.730 nan 8.230 nan 0.000 0.431 282 W N 2.056 123.380 121.300 0.039 0.000 2.936 282 W HA 0.606 5.263 4.660 -0.004 0.000 0.338 282 W C -0.451 176.095 176.519 0.046 0.000 1.121 282 W CA -0.685 56.706 57.345 0.078 0.000 1.209 282 W CB 1.820 31.404 29.460 0.207 0.000 1.420 282 W HN 0.198 nan 8.180 nan 0.000 0.516 283 K N 1.975 122.499 120.400 0.207 0.000 2.482 283 K HA 0.198 4.516 4.320 -0.004 0.000 0.251 283 K C -0.673 176.006 176.600 0.133 0.000 0.936 283 K CA -0.421 55.946 56.287 0.134 0.000 0.791 283 K CB 1.319 33.855 32.500 0.059 0.000 1.213 283 K HN 0.590 nan 8.250 nan 0.000 0.428 284 D N 3.039 123.516 120.400 0.128 0.000 2.686 284 D HA -0.207 4.431 4.640 -0.004 0.000 0.235 284 D C 0.594 176.987 176.300 0.156 0.000 1.160 284 D CA 1.736 55.804 54.000 0.114 0.000 0.645 284 D CB -1.003 39.838 40.800 0.069 0.000 1.039 284 D HN 1.099 nan 8.370 nan 0.000 0.423 285 G N -1.378 107.575 108.800 0.256 0.000 2.168 285 G HA2 -0.118 3.840 3.960 -0.004 0.000 0.263 285 G HA3 -0.118 3.840 3.960 -0.004 0.000 0.263 285 G C 0.328 175.488 174.900 0.433 0.000 0.977 285 G CA 0.779 46.089 45.100 0.349 0.000 0.659 285 G HN 1.207 nan 8.290 nan 0.000 0.533 286 A N 0.389 123.354 122.820 0.242 0.000 2.365 286 A HA 0.915 5.232 4.320 -0.004 0.000 0.318 286 A C -2.274 174.925 177.584 -0.640 0.000 1.091 286 A CA -1.465 50.494 52.037 -0.130 0.000 0.763 286 A CB 2.183 21.127 19.000 -0.093 0.000 1.248 286 A HN 0.141 nan 8.150 nan 0.000 0.442 287 P HA 0.278 nan 4.420 nan 0.000 0.274 287 P C -0.137 176.769 177.300 -0.656 0.000 1.231 287 P CA -0.058 62.088 63.100 -1.590 0.000 0.790 287 P CB 1.003 31.935 31.700 -1.280 0.000 0.951 288 L N 0.967 121.902 121.223 -0.480 0.000 2.858 288 L HA 0.193 4.530 4.340 -0.004 0.000 0.251 288 L C 1.866 178.645 176.870 -0.152 0.000 1.149 288 L CA 0.148 54.855 54.840 -0.222 0.000 0.955 288 L CB -0.073 41.909 42.059 -0.128 0.000 1.289 288 L HN 0.220 nan 8.230 nan 0.000 0.542 289 M N -0.930 118.573 119.600 -0.162 0.000 2.509 289 M HA 0.106 4.584 4.480 -0.004 0.000 0.250 289 M C 0.355 176.633 176.300 -0.037 0.000 1.132 289 M CA 0.522 55.761 55.300 -0.100 0.000 1.080 289 M CB -0.344 32.192 32.600 -0.106 0.000 1.408 289 M HN 0.015 nan 8.290 nan 0.000 0.484 290 Y N 1.542 121.745 120.300 -0.161 0.000 2.334 290 Y HA 0.400 4.948 4.550 -0.004 0.000 0.328 290 Y C -0.749 175.088 175.900 -0.105 0.000 1.130 290 Y CA -0.613 57.410 58.100 -0.128 0.000 1.163 290 Y CB 0.797 39.177 38.460 -0.133 0.000 1.207 290 Y HN 0.019 nan 8.280 nan 0.000 0.471 291 D N 3.936 123.822 120.400 -0.856 0.000 2.688 291 D HA 0.108 4.745 4.640 -0.004 0.000 0.210 291 D C -0.133 175.667 176.300 -0.833 0.000 1.333 291 D CA -0.304 53.290 54.000 -0.676 0.000 0.920 291 D CB 1.185 41.797 40.800 -0.314 0.000 1.554 291 D HN 0.801 nan 8.370 nan 0.000 0.579 292 E N 0.720 120.489 120.200 -0.719 0.000 2.160 292 E HA -0.186 4.161 4.350 -0.004 0.000 0.195 292 E C 1.688 178.148 176.600 -0.235 0.000 0.991 292 E CA 1.859 58.020 56.400 -0.399 0.000 0.810 292 E CB 0.072 29.697 29.700 -0.125 0.000 0.742 292 E HN 0.623 nan 8.360 nan 0.000 0.466 293 T N -1.236 113.201 114.554 -0.195 0.000 2.985 293 T HA 0.046 4.394 4.350 -0.004 0.000 0.266 293 T C 1.167 175.812 174.700 -0.092 0.000 1.076 293 T CA 0.365 62.398 62.100 -0.111 0.000 1.135 293 T CB -0.178 68.640 68.868 -0.083 0.000 0.890 293 T HN 0.130 nan 8.240 nan 0.000 0.480 294 G N 0.278 109.001 108.800 -0.129 0.000 2.539 294 G HA2 0.400 4.357 3.960 -0.004 0.000 0.258 294 G HA3 0.400 4.357 3.960 -0.004 0.000 0.258 294 G C -0.791 174.093 174.900 -0.026 0.000 1.202 294 G CA -0.890 44.171 45.100 -0.065 0.000 0.851 294 G HN 0.486 nan 8.290 nan 0.000 0.556 295 Y N 1.392 121.673 120.300 -0.033 0.000 2.717 295 Y HA 0.245 4.792 4.550 -0.004 0.000 0.330 295 Y C 1.076 176.985 175.900 0.015 0.000 1.217 295 Y CA 0.615 58.713 58.100 -0.003 0.000 1.506 295 Y CB 0.374 38.849 38.460 0.025 0.000 1.268 295 Y HN 1.396 nan 8.280 nan 0.000 0.561 296 A N 3.934 126.260 122.820 -0.823 0.000 2.826 296 A HA -0.141 4.177 4.320 -0.004 0.000 0.274 296 A C 1.591 179.025 177.584 -0.249 0.000 1.443 296 A CA 1.405 53.070 52.037 -0.621 0.000 0.833 296 A CB -2.382 16.160 19.000 -0.762 0.000 1.023 296 A HN 2.630 nan 8.150 nan 0.000 0.600 297 G N -2.727 105.941 108.800 -0.220 0.000 2.160 297 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.251 297 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.251 297 G C -0.034 174.719 174.900 -0.246 0.000 1.008 297 G CA 0.536 45.484 45.100 -0.253 0.000 0.724 297 G HN 1.499 nan 8.290 nan 0.000 0.514 298 L N 1.602 122.729 121.223 -0.159 0.000 2.289 298 L HA 0.567 4.904 4.340 -0.004 0.000 0.285 298 L C 1.329 178.115 176.870 -0.139 0.000 1.049 298 L CA -0.282 54.493 54.840 -0.108 0.000 0.804 298 L CB 1.577 43.619 42.059 -0.029 0.000 1.195 298 L HN 0.395 nan 8.230 nan 0.000 0.428 299 S N 0.479 116.092 115.700 -0.144 0.000 2.617 299 S HA 0.089 4.557 4.470 -0.004 0.000 0.259 299 S C 0.624 175.133 174.600 -0.152 0.000 1.301 299 S CA -0.587 57.529 58.200 -0.140 0.000 0.984 299 S CB 0.997 64.128 63.200 -0.114 0.000 0.954 299 S HN 0.611 nan 8.310 nan 0.000 0.572 300 D N 1.176 121.482 120.400 -0.156 0.000 2.123 300 D HA -0.050 4.588 4.640 -0.004 0.000 0.196 300 D C 2.057 178.194 176.300 -0.272 0.000 0.992 300 D CA 1.894 55.736 54.000 -0.263 0.000 0.833 300 D CB -1.022 39.696 40.800 -0.137 0.000 0.954 300 D HN 0.735 nan 8.370 nan 0.000 0.455 301 T N 0.515 115.025 114.554 -0.073 0.000 2.720 301 T HA -0.137 4.210 4.350 -0.004 0.000 0.268 301 T C 2.024 176.735 174.700 0.018 0.000 1.037 301 T CA 1.581 63.698 62.100 0.028 0.000 1.144 301 T CB -0.343 68.542 68.868 0.029 0.000 0.864 301 T HN 0.204 nan 8.240 nan 0.000 0.444 302 A N 1.683 124.465 122.820 -0.063 0.000 1.877 302 A HA -0.083 4.234 4.320 -0.004 0.000 0.216 302 A C 2.327 179.858 177.584 -0.089 0.000 1.186 302 A CA 1.789 53.777 52.037 -0.081 0.000 0.620 302 A CB -0.628 18.304 19.000 -0.114 0.000 0.822 302 A HN 0.427 nan 8.150 nan 0.000 0.443 303 R N -1.062 119.332 120.500 -0.177 0.000 2.081 303 R HA -0.187 4.151 4.340 -0.004 0.000 0.235 303 R C 1.985 178.191 176.300 -0.156 0.000 1.131 303 R CA 1.971 57.924 56.100 -0.245 0.000 0.960 303 R CB -0.455 29.684 30.300 -0.268 0.000 0.856 303 R HN 0.782 nan 8.270 nan 0.000 0.436 304 H N -1.926 117.126 119.070 -0.030 0.000 2.423 304 H HA -0.144 4.409 4.556 -0.004 0.000 0.297 304 H C 1.672 177.003 175.328 0.005 0.000 1.075 304 H CA 1.408 57.444 56.048 -0.020 0.000 1.342 304 H CB -0.077 29.681 29.762 -0.007 0.000 1.395 304 H HN 0.285 nan 8.280 nan 0.000 0.530 305 Y N 1.257 121.572 120.300 0.026 0.000 2.128 305 Y HA -0.263 4.285 4.550 -0.004 0.000 0.284 305 Y C 2.240 178.097 175.900 -0.072 0.000 1.154 305 Y CA 1.492 59.584 58.100 -0.014 0.000 1.149 305 Y CB -0.186 38.255 38.460 -0.032 0.000 0.976 305 Y HN 0.076 nan 8.280 nan 0.000 0.505 306 I N -0.213 120.427 120.570 0.117 0.000 2.208 306 I HA -0.337 3.830 4.170 -0.004 0.000 0.245 306 I C 2.684 178.754 176.117 -0.078 0.000 1.097 306 I CA 1.468 62.734 61.300 -0.055 0.000 1.363 306 I CB -1.071 36.725 38.000 -0.339 0.000 1.051 306 I HN 0.402 nan 8.210 nan 0.000 0.413 307 G N 0.558 109.321 108.800 -0.062 0.000 2.469 307 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.219 307 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.219 307 G C 1.702 176.573 174.900 -0.048 0.000 1.150 307 G CA 0.980 46.059 45.100 -0.035 0.000 0.763 307 G HN 0.515 nan 8.290 nan 0.000 0.561 308 G N 0.728 109.491 108.800 -0.062 0.000 2.421 308 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.216 308 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.216 308 G C 1.827 176.667 174.900 -0.100 0.000 1.171 308 G CA 0.747 45.803 45.100 -0.073 0.000 0.775 308 G HN 0.425 nan 8.290 nan 0.000 0.543 309 L N -0.149 120.987 121.223 -0.145 0.000 2.012 309 L HA -0.039 4.298 4.340 -0.004 0.000 0.210 309 L C 2.916 179.702 176.870 -0.141 0.000 1.073 309 L CA 0.783 55.495 54.840 -0.213 0.000 0.748 309 L CB -0.354 41.533 42.059 -0.286 0.000 0.891 309 L HN 0.195 nan 8.230 nan 0.000 0.431 310 L N -1.456 119.730 121.223 -0.061 0.000 2.109 310 L HA -0.199 4.138 4.340 -0.004 0.000 0.207 310 L C 2.617 179.481 176.870 -0.010 0.000 1.086 310 L CA 0.852 55.698 54.840 0.011 0.000 0.760 310 L CB -0.618 41.475 42.059 0.057 0.000 0.910 310 L HN 0.311 nan 8.230 nan 0.000 0.437 311 H N -0.668 118.294 119.070 -0.180 0.000 2.363 311 H HA -0.116 4.438 4.556 -0.004 0.000 0.301 311 H C 2.062 177.162 175.328 -0.379 0.000 1.074 311 H CA 1.613 57.482 56.048 -0.299 0.000 1.354 311 H CB 0.159 29.664 29.762 -0.429 0.000 1.397 311 H HN 0.247 nan 8.280 nan 0.000 0.516 312 H N -0.501 118.378 119.070 -0.318 0.000 2.553 312 H HA 0.292 4.845 4.556 -0.004 0.000 0.265 312 H C 2.158 177.381 175.328 -0.175 0.000 0.964 312 H CA 0.604 56.391 56.048 -0.435 0.000 1.156 312 H CB -0.094 29.169 29.762 -0.831 0.000 1.411 312 H HN 0.515 nan 8.280 nan 0.000 0.558 313 A N 2.370 125.195 122.820 0.008 0.000 1.896 313 A HA -0.186 4.131 4.320 -0.004 0.000 0.220 313 A C -0.132 177.555 177.584 0.172 0.000 1.206 313 A CA 1.813 53.934 52.037 0.141 0.000 0.647 313 A CB -1.431 17.679 19.000 0.183 0.000 0.828 313 A HN 0.304 nan 8.150 nan 0.000 0.455 314 P HA -0.132 nan 4.420 nan 0.000 0.219 314 P C 1.774 179.157 177.300 0.137 0.000 1.146 314 P CA 1.941 65.107 63.100 0.111 0.000 0.808 314 P CB -0.117 31.613 31.700 0.049 0.000 0.779 315 S N -1.722 114.073 115.700 0.159 0.000 2.456 315 S HA 0.011 4.478 4.470 -0.004 0.000 0.224 315 S C 1.803 176.563 174.600 0.266 0.000 1.035 315 S CA 0.078 58.403 58.200 0.208 0.000 0.940 315 S CB -1.352 62.010 63.200 0.271 0.000 0.799 315 S HN -0.041 nan 8.310 nan 0.000 0.508 316 L N 2.097 123.503 121.223 0.304 0.000 2.079 316 L HA 0.140 4.477 4.340 -0.004 0.000 0.210 316 L C 2.169 179.266 176.870 0.377 0.000 1.081 316 L CA 1.569 56.625 54.840 0.360 0.000 0.752 316 L CB -0.731 41.508 42.059 0.300 0.000 0.896 316 L HN 0.374 nan 8.230 nan 0.000 0.433 317 L N -0.670 120.759 121.223 0.343 0.000 2.261 317 L HA -0.183 4.154 4.340 -0.004 0.000 0.216 317 L C 2.548 179.599 176.870 0.302 0.000 1.114 317 L CA 0.922 55.969 54.840 0.344 0.000 0.777 317 L CB -1.192 41.085 42.059 0.364 0.000 0.910 317 L HN 0.401 nan 8.230 nan 0.000 0.440 318 A N -0.265 122.674 122.820 0.199 0.000 2.076 318 A HA -0.171 4.147 4.320 -0.004 0.000 0.220 318 A C 1.865 179.401 177.584 -0.081 0.000 1.160 318 A CA 1.576 53.645 52.037 0.055 0.000 0.653 318 A CB -0.429 18.504 19.000 -0.111 0.000 0.801 318 A HN 0.407 nan 8.150 nan 0.000 0.455 319 F N -1.226 118.855 119.950 0.220 0.000 2.637 319 F HA 0.033 4.557 4.527 -0.004 0.000 0.284 319 F C 2.664 178.593 175.800 0.214 0.000 1.105 319 F CA 1.075 59.162 58.000 0.145 0.000 1.356 319 F CB -0.066 38.896 39.000 -0.064 0.000 1.096 319 F HN 0.234 nan 8.300 nan 0.000 0.616 320 T N -2.711 112.086 114.554 0.405 0.000 3.014 320 T HA 0.051 4.398 4.350 -0.004 0.000 0.263 320 T C 0.477 175.318 174.700 0.235 0.000 1.078 320 T CA 0.750 63.054 62.100 0.340 0.000 1.135 320 T CB -0.401 68.708 68.868 0.403 0.000 0.895 320 T HN 0.024 nan 8.240 nan 0.000 0.480 321 N N 1.994 120.831 118.700 0.228 0.000 2.723 321 N HA 0.318 5.055 4.740 -0.004 0.000 0.290 321 N C -2.590 173.050 175.510 0.217 0.000 1.882 321 N CA -1.278 51.841 53.050 0.116 0.000 0.851 321 N CB 1.874 40.329 38.487 -0.053 0.000 1.234 321 N HN 0.247 nan 8.380 nan 0.000 0.491 322 P HA 0.014 nan 4.420 nan 0.000 0.253 322 P C -0.234 177.186 177.300 0.201 0.000 1.260 322 P CA 0.509 63.781 63.100 0.287 0.000 0.800 322 P CB 0.112 32.056 31.700 0.407 0.000 1.162 323 T N -4.642 110.028 114.554 0.193 0.000 2.924 323 T HA 0.361 4.708 4.350 -0.004 0.000 0.291 323 T C 1.195 176.024 174.700 0.214 0.000 1.045 323 T CA -0.681 61.503 62.100 0.140 0.000 1.015 323 T CB 1.416 70.333 68.868 0.081 0.000 1.103 323 T HN -0.286 nan 8.240 nan 0.000 0.496 324 V N 1.770 121.766 119.914 0.136 0.000 2.332 324 V HA -0.190 3.928 4.120 -0.004 0.000 0.248 324 V C 2.884 179.079 176.094 0.167 0.000 1.055 324 V CA 2.251 64.644 62.300 0.156 0.000 1.038 324 V CB -1.060 30.794 31.823 0.051 0.000 0.651 324 V HN 1.027 nan 8.190 nan 0.000 0.450 325 N N 0.146 118.887 118.700 0.068 0.000 2.272 325 N HA -0.179 4.559 4.740 -0.004 0.000 0.185 325 N C 1.885 177.398 175.510 0.004 0.000 1.014 325 N CA 1.519 54.581 53.050 0.021 0.000 0.870 325 N CB 0.015 38.485 38.487 -0.028 0.000 0.975 325 N HN 0.497 nan 8.380 nan 0.000 0.433 326 S N -0.110 115.572 115.700 -0.030 0.000 2.387 326 S HA -0.159 4.309 4.470 -0.004 0.000 0.230 326 S C 1.142 175.485 174.600 -0.427 0.000 1.035 326 S CA 1.158 59.201 58.200 -0.261 0.000 1.014 326 S CB -0.379 62.552 63.200 -0.448 0.000 0.836 326 S HN 0.499 nan 8.310 nan 0.000 0.466 327 Y N 0.709 121.034 120.300 0.042 0.000 2.490 327 Y HA 0.223 4.771 4.550 -0.004 0.000 0.281 327 Y C 1.918 177.842 175.900 0.039 0.000 1.174 327 Y CA 0.201 58.329 58.100 0.045 0.000 1.295 327 Y CB -0.006 38.480 38.460 0.045 0.000 1.062 327 Y HN 0.020 nan 8.280 nan 0.000 0.522 328 K N -0.001 120.439 120.400 0.068 0.000 2.365 328 K HA 0.019 4.337 4.320 -0.004 0.000 0.197 328 K C 2.077 178.676 176.600 -0.002 0.000 1.042 328 K CA 0.377 56.691 56.287 0.045 0.000 0.987 328 K CB 0.144 32.664 32.500 0.034 0.000 0.779 328 K HN 0.172 nan 8.250 nan 0.000 0.484 329 R N 0.081 120.560 120.500 -0.034 0.000 2.087 329 R HA 0.150 4.488 4.340 -0.004 0.000 0.216 329 R C 0.181 176.458 176.300 -0.038 0.000 1.114 329 R CA 0.422 56.492 56.100 -0.050 0.000 1.002 329 R CB 0.121 30.393 30.300 -0.046 0.000 0.903 329 R HN 0.047 nan 8.270 nan 0.000 0.445 330 L N 4.039 125.235 121.223 -0.045 0.000 2.416 330 L HA 0.169 4.506 4.340 -0.004 0.000 0.243 330 L C -0.619 176.323 176.870 0.120 0.000 1.373 330 L CA -0.548 54.306 54.840 0.022 0.000 1.227 330 L CB 0.453 42.497 42.059 -0.025 0.000 1.428 330 L HN 0.075 nan 8.230 nan 0.000 0.425 331 V N -0.884 119.110 119.914 0.132 0.000 2.394 331 V HA 0.322 4.439 4.120 -0.004 0.000 0.282 331 V C -1.643 174.659 176.094 0.347 0.000 1.031 331 V CA -2.014 60.424 62.300 0.230 0.000 0.881 331 V CB 1.115 33.053 31.823 0.192 0.000 0.982 331 V HN 0.210 nan 8.190 nan 0.000 0.451 332 P HA -0.048 nan 4.420 nan 0.000 0.228 332 P C 0.982 178.329 177.300 0.077 0.000 1.143 332 P CA 1.733 64.925 63.100 0.154 0.000 0.771 332 P CB -0.046 31.723 31.700 0.114 0.000 0.764 333 G N -3.428 105.389 108.800 0.028 0.000 4.683 333 G HA2 0.350 4.307 3.960 -0.004 0.000 0.273 333 G HA3 0.350 4.307 3.960 -0.004 0.000 0.273 333 G C -0.625 173.846 174.900 -0.716 0.000 1.065 333 G CA -0.103 44.776 45.100 -0.369 0.000 0.837 333 G HN 0.105 nan 8.290 nan 0.000 0.526 334 Y N -0.797 119.527 120.300 0.040 0.000 3.320 334 Y HA 0.362 4.910 4.550 -0.004 0.000 0.276 334 Y C 1.255 177.174 175.900 0.032 0.000 2.015 334 Y CA -0.943 57.177 58.100 0.034 0.000 0.982 334 Y CB 0.412 38.893 38.460 0.036 0.000 1.555 334 Y HN -0.031 nan 8.280 nan 0.000 0.545 335 E N 0.835 121.176 120.200 0.235 0.000 2.502 335 E HA 0.209 4.557 4.350 -0.004 0.000 0.194 335 E C 0.140 176.809 176.600 0.116 0.000 1.062 335 E CA 0.357 56.835 56.400 0.130 0.000 0.867 335 E CB -0.105 29.654 29.700 0.098 0.000 0.888 335 E HN 0.463 nan 8.360 nan 0.000 0.510 336 A N 4.183 127.095 122.820 0.153 0.000 2.573 336 A HA 0.010 4.327 4.320 -0.004 0.000 0.250 336 A C -1.814 175.822 177.584 0.088 0.000 1.049 336 A CA -0.743 51.364 52.037 0.117 0.000 0.767 336 A CB -0.283 18.811 19.000 0.156 0.000 0.965 336 A HN -0.050 nan 8.150 nan 0.000 0.514 337 P HA 0.035 nan 4.420 nan 0.000 0.238 337 P C 0.297 177.629 177.300 0.054 0.000 1.679 337 P CA 0.506 63.631 63.100 0.042 0.000 1.080 337 P CB -0.657 31.045 31.700 0.004 0.000 1.961 338 I N -3.019 117.601 120.570 0.083 0.000 4.227 338 I HA 0.281 4.449 4.170 -0.004 0.000 0.334 338 I C 0.150 176.333 176.117 0.110 0.000 1.341 338 I CA -0.378 60.985 61.300 0.104 0.000 1.123 338 I CB -0.140 37.930 38.000 0.117 0.000 1.097 338 I HN -0.179 nan 8.210 nan 0.000 0.399 339 N N 3.327 122.086 118.700 0.098 0.000 2.411 339 N HA 0.295 5.033 4.740 -0.004 0.000 0.259 339 N C -0.103 175.477 175.510 0.116 0.000 1.103 339 N CA -0.021 53.086 53.050 0.093 0.000 0.954 339 N CB 1.919 40.450 38.487 0.073 0.000 1.085 339 N HN 0.329 nan 8.380 nan 0.000 0.485 340 L N 2.933 124.225 121.223 0.115 0.000 2.697 340 L HA 0.072 4.409 4.340 -0.004 0.000 0.239 340 L C 0.258 177.207 176.870 0.130 0.000 1.430 340 L CA -0.312 54.608 54.840 0.133 0.000 1.193 340 L CB -0.836 41.290 42.059 0.111 0.000 1.516 340 L HN 0.251 nan 8.230 nan 0.000 0.439 341 V N -2.644 117.356 119.914 0.143 0.000 3.102 341 V HA 0.576 4.694 4.120 -0.004 0.000 0.312 341 V C -0.629 175.603 176.094 0.230 0.000 1.135 341 V CA -1.117 61.274 62.300 0.151 0.000 1.022 341 V CB 1.664 33.523 31.823 0.060 0.000 1.056 341 V HN 0.289 nan 8.190 nan 0.000 0.436 342 Y N 0.227 120.563 120.300 0.061 0.000 2.496 342 Y HA 0.918 5.465 4.550 -0.004 0.000 0.331 342 Y C 0.074 176.027 175.900 0.088 0.000 1.140 342 Y CA -0.228 57.922 58.100 0.083 0.000 1.166 342 Y CB 1.917 40.434 38.460 0.095 0.000 1.249 342 Y HN 0.992 nan 8.280 nan 0.000 0.479 343 S N 0.771 116.528 115.700 0.095 0.000 2.615 343 S HA 0.231 4.698 4.470 -0.004 0.000 0.269 343 S C -0.481 174.185 174.600 0.111 0.000 1.161 343 S CA -0.678 57.542 58.200 0.034 0.000 0.817 343 S CB 2.172 65.385 63.200 0.020 0.000 1.131 343 S HN 0.929 nan 8.310 nan 0.000 0.467 344 Q N -0.366 119.493 119.800 0.097 0.000 2.322 344 Q HA 0.386 4.723 4.340 -0.004 0.000 0.250 344 Q C 1.464 177.488 176.000 0.040 0.000 0.853 344 Q CA -0.016 55.824 55.803 0.062 0.000 0.951 344 Q CB 0.286 29.042 28.738 0.029 0.000 1.114 344 Q HN 0.643 nan 8.270 nan 0.000 0.523 345 R N -0.849 119.676 120.500 0.042 0.000 2.412 345 R HA 0.180 4.518 4.340 -0.004 0.000 0.212 345 R C 0.140 176.457 176.300 0.029 0.000 0.878 345 R CA -0.157 55.962 56.100 0.032 0.000 1.022 345 R CB 0.453 30.772 30.300 0.031 0.000 1.265 345 R HN -0.060 nan 8.270 nan 0.000 0.620 346 N N 2.665 121.382 118.700 0.028 0.000 2.399 346 N HA -0.011 4.726 4.740 -0.004 0.000 0.259 346 N C -0.340 175.184 175.510 0.025 0.000 1.160 346 N CA 0.266 53.331 53.050 0.025 0.000 0.946 346 N CB 0.664 39.163 38.487 0.021 0.000 1.156 346 N HN 0.038 nan 8.380 nan 0.000 0.489 347 R N 2.439 122.953 120.500 0.024 0.000 4.779 347 R HA 0.054 4.391 4.340 -0.004 0.000 0.217 347 R C 0.332 176.647 176.300 0.025 0.000 1.934 347 R CA 0.072 56.182 56.100 0.016 0.000 1.623 347 R CB -0.340 29.975 30.300 0.025 0.000 1.364 347 R HN 0.477 nan 8.270 nan 0.000 0.799 348 S N -1.489 114.229 115.700 0.030 0.000 2.702 348 S HA 0.248 4.716 4.470 -0.004 0.000 0.257 348 S C -0.442 174.189 174.600 0.051 0.000 0.981 348 S CA -0.056 58.170 58.200 0.044 0.000 1.414 348 S CB 0.576 63.804 63.200 0.047 0.000 1.239 348 S HN 0.358 nan 8.310 nan 0.000 0.676 349 A N 0.580 123.431 122.820 0.051 0.000 2.303 349 A HA 0.585 4.903 4.320 -0.004 0.000 0.317 349 A C 1.457 179.099 177.584 0.097 0.000 1.149 349 A CA -0.296 51.789 52.037 0.080 0.000 0.822 349 A CB 0.216 19.268 19.000 0.086 0.000 1.131 349 A HN 0.516 nan 8.150 nan 0.000 0.493 350 C N 0.878 120.270 119.300 0.154 0.000 2.398 350 C HA -0.020 4.437 4.460 -0.004 0.000 0.276 350 C C 1.129 176.307 174.990 0.313 0.000 1.222 350 C CA 0.767 59.924 59.018 0.232 0.000 1.746 350 C CB -0.930 27.051 27.740 0.402 0.000 2.039 350 C HN 0.530 nan 8.230 nan 0.000 0.470 351 V N 1.280 121.371 119.914 0.294 0.000 2.384 351 V HA 0.418 4.536 4.120 -0.004 0.000 0.287 351 V C 0.001 176.209 176.094 0.190 0.000 1.020 351 V CA -0.286 62.175 62.300 0.269 0.000 0.850 351 V CB 1.241 33.213 31.823 0.249 0.000 0.987 351 V HN 0.339 nan 8.190 nan 0.000 0.436 352 R N 4.255 124.817 120.500 0.103 0.000 2.637 352 R HA 0.621 4.958 4.340 -0.004 0.000 0.291 352 R C -1.306 175.031 176.300 0.063 0.000 0.963 352 R CA -0.847 55.294 56.100 0.069 0.000 0.901 352 R CB 1.659 31.951 30.300 -0.012 0.000 1.160 352 R HN 0.516 nan 8.270 nan 0.000 0.457 353 I N 5.788 126.410 120.570 0.087 0.000 2.337 353 I HA 0.274 4.442 4.170 -0.004 0.000 0.285 353 I C -2.083 174.054 176.117 0.033 0.000 1.041 353 I CA -2.961 58.376 61.300 0.062 0.000 1.199 353 I CB 0.761 38.812 38.000 0.085 0.000 1.370 353 I HN 0.345 nan 8.210 nan 0.000 0.470 354 P HA 0.152 nan 4.420 nan 0.000 0.266 354 P C -0.058 177.258 177.300 0.026 0.000 1.195 354 P CA 0.011 63.139 63.100 0.047 0.000 0.768 354 P CB 0.924 32.681 31.700 0.096 0.000 0.838 355 I N 2.863 123.444 120.570 0.019 0.000 2.379 355 I HA 0.075 4.243 4.170 -0.004 0.000 0.290 355 I C 1.346 177.466 176.117 0.004 0.000 1.063 355 I CA 0.362 61.664 61.300 0.004 0.000 1.351 355 I CB 0.294 38.294 38.000 -0.000 0.000 1.410 355 I HN 0.421 nan 8.210 nan 0.000 0.505 356 T N 1.131 115.684 114.554 -0.001 0.000 3.111 356 T HA 0.435 4.782 4.350 -0.004 0.000 0.284 356 T C 0.905 175.591 174.700 -0.023 0.000 0.983 356 T CA 0.010 62.102 62.100 -0.013 0.000 0.900 356 T CB 0.432 69.290 68.868 -0.017 0.000 1.132 356 T HN 0.903 nan 8.240 nan 0.000 0.531 357 G N 2.526 111.323 108.800 -0.006 0.000 2.550 357 G HA2 -0.330 3.627 3.960 -0.004 0.000 0.277 357 G HA3 -0.330 3.627 3.960 -0.004 0.000 0.277 357 G C 0.949 175.854 174.900 0.009 0.000 1.190 357 G CA 0.888 45.986 45.100 -0.002 0.000 0.971 357 G HN 1.363 nan 8.290 nan 0.000 0.559 358 S N -0.037 115.646 115.700 -0.029 0.000 2.540 358 S HA 0.245 4.713 4.470 -0.004 0.000 0.218 358 S C 0.679 175.077 174.600 -0.336 0.000 0.977 358 S CA 0.934 59.096 58.200 -0.063 0.000 0.918 358 S CB 0.182 63.397 63.200 0.026 0.000 0.806 358 S HN 1.053 nan 8.310 nan 0.000 0.496 359 N N 4.138 122.672 118.700 -0.277 0.000 2.406 359 N HA 0.192 4.929 4.740 -0.004 0.000 0.265 359 N C -1.260 173.950 175.510 -0.500 0.000 1.203 359 N CA -1.927 50.940 53.050 -0.305 0.000 0.945 359 N CB 1.060 39.454 38.487 -0.156 0.000 1.165 359 N HN 0.118 nan 8.380 nan 0.000 0.485 360 P HA -0.138 nan 4.420 nan 0.000 0.218 360 P C 0.522 177.623 177.300 -0.331 0.000 1.149 360 P CA 1.315 63.948 63.100 -0.779 0.000 0.817 360 P CB 0.374 31.753 31.700 -0.535 0.000 0.785 361 K N 0.117 120.405 120.400 -0.186 0.000 2.147 361 K HA -0.013 4.304 4.320 -0.004 0.000 0.205 361 K C 2.205 178.860 176.600 0.092 0.000 1.049 361 K CA 1.415 57.723 56.287 0.035 0.000 0.936 361 K CB -0.471 32.138 32.500 0.180 0.000 0.722 361 K HN 0.061 nan 8.250 nan 0.000 0.446 362 A N 1.530 124.336 122.820 -0.023 0.000 2.119 362 A HA -0.042 4.275 4.320 -0.004 0.000 0.216 362 A C 0.892 178.460 177.584 -0.027 0.000 1.152 362 A CA 0.288 52.310 52.037 -0.025 0.000 0.708 362 A CB -0.058 18.916 19.000 -0.044 0.000 0.805 362 A HN 0.001 nan 8.150 nan 0.000 0.460 363 K N 1.639 122.021 120.400 -0.030 0.000 2.447 363 K HA 0.197 4.514 4.320 -0.004 0.000 0.281 363 K C 0.326 176.917 176.600 -0.015 0.000 1.031 363 K CA 0.376 56.667 56.287 0.008 0.000 1.019 363 K CB -0.008 32.550 32.500 0.095 0.000 0.918 363 K HN 0.675 nan 8.250 nan 0.000 0.476 364 R N 2.331 122.816 120.500 -0.026 0.000 2.741 364 R HA 0.505 4.843 4.340 -0.004 0.000 0.274 364 R C -1.515 174.745 176.300 -0.068 0.000 1.029 364 R CA -1.128 54.932 56.100 -0.068 0.000 0.880 364 R CB 0.200 30.463 30.300 -0.062 0.000 1.264 364 R HN 0.300 nan 8.270 nan 0.000 0.465 365 L N -1.834 119.313 121.223 -0.126 0.000 2.346 365 L HA 0.652 4.990 4.340 -0.004 0.000 0.274 365 L C -0.489 176.314 176.870 -0.113 0.000 1.007 365 L CA -0.671 54.113 54.840 -0.093 0.000 0.818 365 L CB 1.977 43.973 42.059 -0.104 0.000 1.284 365 L HN 0.782 nan 8.230 nan 0.000 0.424 366 E N 2.172 122.304 120.200 -0.113 0.000 2.092 366 E HA 0.299 4.647 4.350 -0.004 0.000 0.271 366 E C -1.668 174.938 176.600 0.009 0.000 0.919 366 E CA -0.747 55.507 56.400 -0.244 0.000 0.760 366 E CB 0.919 30.342 29.700 -0.462 0.000 1.106 366 E HN 0.602 nan 8.360 nan 0.000 0.408 367 F N 4.631 124.530 119.950 -0.086 0.000 2.421 367 F HA 0.277 4.802 4.527 -0.004 0.000 0.358 367 F C 0.759 176.582 175.800 0.039 0.000 1.115 367 F CA -0.556 57.459 58.000 0.025 0.000 1.160 367 F CB 0.621 39.691 39.000 0.117 0.000 1.123 367 F HN 0.559 nan 8.300 nan 0.000 0.508 368 R N 1.895 122.279 120.500 -0.194 0.000 2.265 368 R HA 0.035 4.372 4.340 -0.004 0.000 0.194 368 R C 1.955 178.151 176.300 -0.173 0.000 0.931 368 R CA 0.705 56.699 56.100 -0.177 0.000 1.032 368 R CB 0.174 30.331 30.300 -0.238 0.000 0.980 368 R HN 0.553 nan 8.270 nan 0.000 0.497 369 S N 1.236 116.623 115.700 -0.522 0.000 2.382 369 S HA 0.002 4.469 4.470 -0.004 0.000 0.228 369 S C -1.798 172.658 174.600 -0.240 0.000 1.027 369 S CA 0.599 58.568 58.200 -0.384 0.000 0.991 369 S CB -0.759 62.150 63.200 -0.486 0.000 0.823 369 S HN 0.187 nan 8.310 nan 0.000 0.469 370 P HA 0.203 nan 4.420 nan 0.000 0.270 370 P C -0.531 176.792 177.300 0.038 0.000 1.227 370 P CA 0.045 63.133 63.100 -0.019 0.000 0.788 370 P CB 0.374 32.141 31.700 0.112 0.000 0.926 371 D N -2.199 118.246 120.400 0.077 0.000 2.714 371 D HA 0.316 4.953 4.640 -0.004 0.000 0.278 371 D C -0.299 176.091 176.300 0.151 0.000 1.102 371 D CA -0.683 53.376 54.000 0.098 0.000 1.108 371 D CB 0.088 40.923 40.800 0.059 0.000 1.444 371 D HN -0.008 nan 8.370 nan 0.000 0.568 372 S N -1.102 114.715 115.700 0.195 0.000 2.614 372 S HA 0.080 4.547 4.470 -0.004 0.000 0.230 372 S C 1.150 175.846 174.600 0.161 0.000 0.952 372 S CA 0.054 58.377 58.200 0.205 0.000 0.949 372 S CB -0.504 62.909 63.200 0.356 0.000 0.786 372 S HN 0.526 nan 8.310 nan 0.000 0.478 373 S N 0.446 116.236 115.700 0.151 0.000 2.593 373 S HA 0.296 4.764 4.470 -0.004 0.000 0.217 373 S C 1.076 175.757 174.600 0.135 0.000 0.966 373 S CA 0.203 58.485 58.200 0.137 0.000 0.914 373 S CB 0.257 63.526 63.200 0.116 0.000 0.776 373 S HN 0.473 nan 8.310 nan 0.000 0.523 374 G N 1.183 110.072 108.800 0.148 0.000 3.267 374 G HA2 0.387 4.345 3.960 -0.004 0.000 0.200 374 G HA3 0.387 4.345 3.960 -0.004 0.000 0.200 374 G C -0.985 174.010 174.900 0.158 0.000 1.603 374 G CA -0.506 44.717 45.100 0.204 0.000 0.753 374 G HN 0.337 nan 8.290 nan 0.000 0.755 375 N N 1.039 119.846 118.700 0.179 0.000 2.531 375 N HA 0.343 5.081 4.740 -0.004 0.000 0.268 375 N C -1.913 173.541 175.510 -0.094 0.000 1.023 375 N CA -1.781 51.327 53.050 0.096 0.000 0.896 375 N CB 2.824 41.445 38.487 0.223 0.000 1.233 375 N HN -0.045 nan 8.380 nan 0.000 0.512 376 P HA -0.083 nan 4.420 nan 0.000 0.219 376 P C 0.869 177.617 177.300 -0.919 0.000 1.150 376 P CA 1.065 63.666 63.100 -0.830 0.000 0.814 376 P CB 0.227 31.356 31.700 -0.952 0.000 0.787 377 Y N 0.325 120.389 120.300 -0.394 0.000 2.128 377 Y HA -0.144 4.404 4.550 -0.004 0.000 0.284 377 Y C 2.687 178.429 175.900 -0.262 0.000 1.154 377 Y CA 1.120 59.048 58.100 -0.288 0.000 1.149 377 Y CB -1.609 36.737 38.460 -0.190 0.000 0.976 377 Y HN -0.178 nan 8.280 nan 0.000 0.505 378 L N -1.079 120.102 121.223 -0.070 0.000 2.131 378 L HA -0.095 4.242 4.340 -0.004 0.000 0.206 378 L C 2.663 179.484 176.870 -0.081 0.000 1.087 378 L CA 0.849 55.600 54.840 -0.147 0.000 0.767 378 L CB -0.881 41.061 42.059 -0.194 0.000 0.917 378 L HN 0.213 nan 8.230 nan 0.000 0.441 379 A N 0.406 123.215 122.820 -0.019 0.000 1.873 379 A HA -0.180 4.138 4.320 -0.004 0.000 0.215 379 A C 2.038 179.776 177.584 0.257 0.000 1.186 379 A CA 1.387 53.514 52.037 0.150 0.000 0.616 379 A CB -0.643 18.460 19.000 0.173 0.000 0.823 379 A HN 0.265 nan 8.150 nan 0.000 0.442 380 F N 0.956 120.842 119.950 -0.106 0.000 2.134 380 F HA -0.091 4.433 4.527 -0.004 0.000 0.299 380 F C 2.834 178.457 175.800 -0.294 0.000 1.097 380 F CA 0.827 58.564 58.000 -0.438 0.000 1.264 380 F CB -1.395 37.063 39.000 -0.903 0.000 1.001 380 F HN 0.149 nan 8.300 nan 0.000 0.479 381 S N 0.387 116.107 115.700 0.033 0.000 2.353 381 S HA -0.198 4.269 4.470 -0.004 0.000 0.222 381 S C 2.413 177.122 174.600 0.183 0.000 1.035 381 S CA 1.297 59.547 58.200 0.083 0.000 1.025 381 S CB -0.804 62.386 63.200 -0.017 0.000 0.902 381 S HN 0.359 nan 8.310 nan 0.000 0.440 382 A N 1.345 124.244 122.820 0.133 0.000 1.902 382 A HA -0.091 4.227 4.320 -0.004 0.000 0.217 382 A C 2.169 179.841 177.584 0.146 0.000 1.181 382 A CA 1.577 53.599 52.037 -0.025 0.000 0.623 382 A CB -0.635 18.250 19.000 -0.191 0.000 0.818 382 A HN 0.474 nan 8.150 nan 0.000 0.443 383 M N -1.408 118.342 119.600 0.249 0.000 2.086 383 M HA -0.138 4.340 4.480 -0.004 0.000 0.261 383 M C 2.229 178.690 176.300 0.268 0.000 1.067 383 M CA 1.656 57.132 55.300 0.293 0.000 1.116 383 M CB -0.414 32.490 32.600 0.508 0.000 1.348 383 M HN 0.483 nan 8.290 nan 0.000 0.407 384 L N 0.460 121.920 121.223 0.395 0.000 2.042 384 L HA -0.211 4.126 4.340 -0.004 0.000 0.210 384 L C 2.303 179.256 176.870 0.138 0.000 1.076 384 L CA 1.810 56.862 54.840 0.353 0.000 0.749 384 L CB -0.436 41.879 42.059 0.426 0.000 0.893 384 L HN 0.257 nan 8.230 nan 0.000 0.432 385 M N -0.593 119.098 119.600 0.152 0.000 2.159 385 M HA -0.127 4.350 4.480 -0.004 0.000 0.263 385 M C 2.435 178.823 176.300 0.147 0.000 1.063 385 M CA 1.738 57.118 55.300 0.134 0.000 1.110 385 M CB -1.851 30.777 32.600 0.046 0.000 1.374 385 M HN 0.451 nan 8.290 nan 0.000 0.411 386 A N 0.360 123.247 122.820 0.113 0.000 1.877 386 A HA -0.001 4.316 4.320 -0.004 0.000 0.216 386 A C 2.479 179.936 177.584 -0.212 0.000 1.186 386 A CA 2.000 53.988 52.037 -0.081 0.000 0.620 386 A CB -1.478 17.454 19.000 -0.113 0.000 0.822 386 A HN 0.497 nan 8.150 nan 0.000 0.443 387 G N -0.182 108.293 108.800 -0.542 0.000 2.440 387 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.218 387 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.218 387 G C 1.548 176.148 174.900 -0.499 0.000 1.154 387 G CA 1.065 45.459 45.100 -1.178 0.000 0.767 387 G HN 0.427 nan 8.290 nan 0.000 0.552 388 L N 0.204 121.303 121.223 -0.207 0.000 2.093 388 L HA -0.046 4.292 4.340 -0.004 0.000 0.208 388 L C 2.505 179.407 176.870 0.053 0.000 1.085 388 L CA 1.496 56.348 54.840 0.021 0.000 0.755 388 L CB -0.394 41.769 42.059 0.173 0.000 0.904 388 L HN 0.239 nan 8.230 nan 0.000 0.435 389 D N 0.040 120.476 120.400 0.059 0.000 2.144 389 D HA -0.137 4.500 4.640 -0.004 0.000 0.200 389 D C 2.149 178.473 176.300 0.039 0.000 0.978 389 D CA 1.235 55.289 54.000 0.090 0.000 0.833 389 D CB 0.053 40.942 40.800 0.148 0.000 0.961 389 D HN 0.207 nan 8.370 nan 0.000 0.470 390 G N 0.144 108.938 108.800 -0.009 0.000 2.422 390 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.218 390 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.218 390 G C 1.687 176.573 174.900 -0.023 0.000 1.146 390 G CA 0.707 45.788 45.100 -0.031 0.000 0.769 390 G HN 0.335 nan 8.290 nan 0.000 0.547 391 I N 0.141 120.718 120.570 0.012 0.000 2.193 391 I HA -0.075 4.092 4.170 -0.004 0.000 0.240 391 I C 2.779 178.870 176.117 -0.043 0.000 1.084 391 I CA 0.995 62.316 61.300 0.035 0.000 1.365 391 I CB -0.149 37.907 38.000 0.094 0.000 1.064 391 I HN 0.027 nan 8.210 nan 0.000 0.410 392 K N 0.669 121.062 120.400 -0.012 0.000 2.074 392 K HA -0.154 4.164 4.320 -0.004 0.000 0.209 392 K C 1.169 177.734 176.600 -0.059 0.000 1.048 392 K CA 1.309 57.586 56.287 -0.017 0.000 0.926 392 K CB -0.254 32.264 32.500 0.029 0.000 0.713 392 K HN 0.368 nan 8.250 nan 0.000 0.444 393 N N 0.977 119.630 118.700 -0.078 0.000 2.268 393 N HA 0.024 4.762 4.740 -0.004 0.000 0.204 393 N C -0.692 174.696 175.510 -0.204 0.000 1.124 393 N CA 0.134 53.119 53.050 -0.110 0.000 0.838 393 N CB 0.629 39.070 38.487 -0.077 0.000 0.994 393 N HN 0.080 nan 8.380 nan 0.000 0.489 394 K N 0.890 121.085 120.400 -0.341 0.000 3.177 394 K HA -0.175 4.142 4.320 -0.004 0.000 0.266 394 K C -0.321 176.007 176.600 -0.454 0.000 0.937 394 K CA 0.409 56.246 56.287 -0.750 0.000 0.702 394 K CB -1.466 30.672 32.500 -0.603 0.000 1.365 394 K HN 0.371 nan 8.250 nan 0.000 0.466 395 I N 1.849 122.277 120.570 -0.236 0.000 2.598 395 I HA -0.052 4.116 4.170 -0.004 0.000 0.284 395 I C 0.978 177.111 176.117 0.026 0.000 1.140 395 I CA 0.278 61.504 61.300 -0.124 0.000 1.420 395 I CB 0.358 38.260 38.000 -0.163 0.000 1.387 395 I HN 0.078 nan 8.210 nan 0.000 0.553 396 E N 8.589 128.797 120.200 0.014 0.000 2.167 396 E HA 0.318 4.666 4.350 -0.004 0.000 0.284 396 E C -2.046 174.571 176.600 0.028 0.000 1.016 396 E CA -1.745 54.694 56.400 0.064 0.000 0.817 396 E CB 0.835 30.565 29.700 0.051 0.000 1.080 396 E HN 0.359 nan 8.360 nan 0.000 0.397 397 P HA 0.104 nan 4.420 nan 0.000 0.276 397 P C -0.173 177.193 177.300 0.111 0.000 1.244 397 P CA -0.408 62.733 63.100 0.069 0.000 0.801 397 P CB 0.947 32.675 31.700 0.046 0.000 1.006 398 Q N 0.053 119.917 119.800 0.107 0.000 2.469 398 Q HA 0.222 4.559 4.340 -0.004 0.000 0.279 398 Q C 0.410 176.459 176.000 0.081 0.000 1.097 398 Q CA -0.092 55.756 55.803 0.075 0.000 0.951 398 Q CB 0.116 28.889 28.738 0.058 0.000 1.297 398 Q HN 0.585 nan 8.270 nan 0.000 0.465 399 A N 3.798 126.614 122.820 -0.008 0.000 2.567 399 A HA 0.141 4.458 4.320 -0.004 0.000 0.240 399 A C -1.945 175.503 177.584 -0.227 0.000 1.053 399 A CA -1.011 50.961 52.037 -0.109 0.000 0.755 399 A CB -0.519 18.411 19.000 -0.115 0.000 0.978 399 A HN 0.438 nan 8.150 nan 0.000 0.507 400 P HA 0.229 nan 4.420 nan 0.000 0.269 400 P C -0.771 176.288 177.300 -0.402 0.000 1.215 400 P CA -0.040 62.617 63.100 -0.738 0.000 0.780 400 P CB 0.604 31.529 31.700 -1.293 0.000 0.898 401 V N 2.450 122.204 119.914 -0.266 0.000 2.376 401 V HA 0.148 4.265 4.120 -0.004 0.000 0.287 401 V C 0.480 176.525 176.094 -0.082 0.000 1.015 401 V CA -0.050 62.167 62.300 -0.138 0.000 0.834 401 V CB 1.278 33.055 31.823 -0.077 0.000 1.001 401 V HN 0.418 nan 8.190 nan 0.000 0.428 402 D N 2.219 122.586 120.400 -0.056 0.000 2.366 402 D HA 0.132 4.770 4.640 -0.004 0.000 0.205 402 D C 0.685 176.985 176.300 0.000 0.000 1.022 402 D CA 0.590 54.588 54.000 -0.004 0.000 0.868 402 D CB 0.558 41.375 40.800 0.028 0.000 0.953 402 D HN 0.485 nan 8.370 nan 0.000 0.514 403 K N 1.000 121.393 120.400 -0.010 0.000 2.098 403 K HA 0.200 4.517 4.320 -0.004 0.000 0.261 403 K C -0.078 176.522 176.600 -0.001 0.000 0.987 403 K CA -0.789 55.496 56.287 -0.003 0.000 0.916 403 K CB 1.228 33.723 32.500 -0.008 0.000 1.039 403 K HN -0.166 nan 8.250 nan 0.000 0.455 414 A N 0.166 122.991 122.820 0.008 0.000 2.235 414 A HA 0.331 4.649 4.320 -0.004 0.000 0.208 414 A C 1.959 179.551 177.584 0.012 0.000 1.172 414 A CA 1.941 53.984 52.037 0.011 0.000 0.786 414 A CB -0.567 18.439 19.000 0.009 0.000 0.804 414 A HN 0.869 nan 8.150 nan 0.000 0.479 415 S N -0.397 115.309 115.700 0.010 0.000 2.387 415 S HA 0.058 4.525 4.470 -0.004 0.000 0.226 415 S C 0.698 175.306 174.600 0.014 0.000 1.026 415 S CA 0.366 58.571 58.200 0.009 0.000 0.972 415 S CB -0.347 62.855 63.200 0.003 0.000 0.814 415 S HN 0.485 nan 8.310 nan 0.000 0.477 416 I N 3.656 124.236 120.570 0.018 0.000 2.325 416 I HA 0.273 4.441 4.170 -0.004 0.000 0.291 416 I C -2.081 174.057 176.117 0.036 0.000 1.019 416 I CA -2.278 59.038 61.300 0.027 0.000 1.302 416 I CB 1.175 39.191 38.000 0.026 0.000 1.401 416 I HN 0.173 nan 8.210 nan 0.000 0.485 417 P HA 0.131 nan 4.420 nan 0.000 0.271 417 P C -1.172 176.166 177.300 0.064 0.000 1.218 417 P CA -0.387 62.743 63.100 0.049 0.000 0.780 417 P CB 0.757 32.487 31.700 0.050 0.000 0.901 418 Q N 0.323 120.163 119.800 0.066 0.000 2.297 418 Q HA 0.344 4.682 4.340 -0.004 0.000 0.268 418 Q C 0.144 176.202 176.000 0.097 0.000 1.045 418 Q CA -0.559 55.294 55.803 0.083 0.000 0.861 418 Q CB 1.367 30.152 28.738 0.078 0.000 1.344 418 Q HN 0.510 nan 8.270 nan 0.000 0.452 419 T N -0.994 113.634 114.554 0.123 0.000 2.926 419 T HA 0.315 4.663 4.350 -0.004 0.000 0.307 419 T C -2.240 172.543 174.700 0.138 0.000 1.059 419 T CA -1.249 60.941 62.100 0.149 0.000 1.122 419 T CB -0.008 68.975 68.868 0.193 0.000 0.972 419 T HN 0.215 nan 8.240 nan 0.000 0.545 420 P HA 0.146 nan 4.420 nan 0.000 0.269 420 P C 1.027 178.386 177.300 0.099 0.000 1.217 420 P CA -0.317 62.826 63.100 0.071 0.000 0.783 420 P CB 0.306 32.017 31.700 0.018 0.000 0.898 421 T N -3.296 111.285 114.554 0.044 0.000 3.054 421 T HA 0.169 4.516 4.350 -0.004 0.000 0.255 421 T C 0.323 175.019 174.700 -0.006 0.000 1.035 421 T CA 0.001 62.168 62.100 0.111 0.000 0.941 421 T CB -0.058 68.874 68.868 0.107 0.000 1.026 421 T HN 0.223 nan 8.240 nan 0.000 0.533 422 Q N 0.255 119.878 119.800 -0.295 0.000 2.389 422 Q HA 0.445 4.782 4.340 -0.004 0.000 0.277 422 Q C 0.375 175.876 176.000 -0.831 0.000 1.082 422 Q CA -0.733 54.813 55.803 -0.429 0.000 0.810 422 Q CB 2.447 31.075 28.738 -0.182 0.000 1.374 422 Q HN 0.129 nan 8.270 nan 0.000 0.422 423 L N 2.295 123.055 121.223 -0.772 0.000 2.079 423 L HA -0.237 4.100 4.340 -0.004 0.000 0.210 423 L C 1.989 178.715 176.870 -0.241 0.000 1.081 423 L CA 2.757 57.306 54.840 -0.485 0.000 0.752 423 L CB -0.581 41.418 42.059 -0.100 0.000 0.896 423 L HN 0.811 nan 8.230 nan 0.000 0.433 424 S N -1.667 113.927 115.700 -0.177 0.000 2.382 424 S HA -0.184 4.283 4.470 -0.004 0.000 0.228 424 S C 1.724 176.269 174.600 -0.092 0.000 1.027 424 S CA 1.120 59.258 58.200 -0.103 0.000 0.991 424 S CB -0.773 62.382 63.200 -0.075 0.000 0.823 424 S HN 0.511 nan 8.310 nan 0.000 0.469 425 D N 1.806 122.132 120.400 -0.123 0.000 2.097 425 D HA -0.081 4.557 4.640 -0.004 0.000 0.195 425 D C 2.345 178.610 176.300 -0.058 0.000 0.989 425 D CA 1.614 55.565 54.000 -0.082 0.000 0.827 425 D CB -0.717 40.032 40.800 -0.084 0.000 0.966 425 D HN 0.513 nan 8.370 nan 0.000 0.456 426 V N -0.365 119.491 119.914 -0.096 0.000 2.515 426 V HA -0.137 3.980 4.120 -0.004 0.000 0.250 426 V C 2.100 178.205 176.094 0.020 0.000 1.058 426 V CA 0.924 63.217 62.300 -0.012 0.000 1.064 426 V CB -0.437 31.408 31.823 0.036 0.000 0.675 426 V HN 0.020 nan 8.190 nan 0.000 0.461 427 I N 1.134 121.700 120.570 -0.007 0.000 2.315 427 I HA -0.119 4.048 4.170 -0.004 0.000 0.248 427 I C 2.374 178.508 176.117 0.028 0.000 1.117 427 I CA 1.776 63.086 61.300 0.017 0.000 1.404 427 I CB -1.338 36.659 38.000 -0.005 0.000 1.071 427 I HN 0.352 nan 8.210 nan 0.000 0.419 428 D N 0.854 121.262 120.400 0.013 0.000 2.104 428 D HA -0.162 4.476 4.640 -0.004 0.000 0.194 428 D C 2.279 178.610 176.300 0.051 0.000 0.994 428 D CA 1.005 55.020 54.000 0.026 0.000 0.830 428 D CB -0.195 40.611 40.800 0.011 0.000 0.959 428 D HN 0.214 nan 8.370 nan 0.000 0.452 429 R N 0.264 120.795 120.500 0.051 0.000 2.096 429 R HA -0.066 4.272 4.340 -0.004 0.000 0.235 429 R C 2.351 178.722 176.300 0.117 0.000 1.127 429 R CA 0.239 56.383 56.100 0.073 0.000 0.968 429 R CB -1.021 29.317 30.300 0.063 0.000 0.861 429 R HN 0.256 nan 8.270 nan 0.000 0.440 430 L N 1.612 122.906 121.223 0.119 0.000 2.046 430 L HA -0.111 4.227 4.340 -0.004 0.000 0.208 430 L C 2.286 179.284 176.870 0.212 0.000 1.077 430 L CA 1.818 56.749 54.840 0.151 0.000 0.747 430 L CB -0.459 41.650 42.059 0.084 0.000 0.896 430 L HN 0.178 nan 8.230 nan 0.000 0.432 431 E N -0.603 119.689 120.200 0.154 0.000 2.077 431 E HA -0.237 4.110 4.350 -0.004 0.000 0.193 431 E C 1.993 178.756 176.600 0.271 0.000 0.989 431 E CA 1.166 57.675 56.400 0.181 0.000 0.800 431 E CB -0.150 29.607 29.700 0.096 0.000 0.746 431 E HN 0.637 nan 8.360 nan 0.000 0.452 432 A N 0.314 123.237 122.820 0.171 0.000 2.067 432 A HA -0.064 4.253 4.320 -0.004 0.000 0.217 432 A C 0.675 178.308 177.584 0.081 0.000 1.156 432 A CA 1.128 53.231 52.037 0.109 0.000 0.683 432 A CB 0.205 19.249 19.000 0.073 0.000 0.808 432 A HN 0.301 nan 8.150 nan 0.000 0.455 433 D N -1.067 119.415 120.400 0.137 0.000 2.472 433 D HA 0.153 4.790 4.640 -0.004 0.000 0.248 433 D C 0.038 176.462 176.300 0.207 0.000 1.271 433 D CA -0.437 53.637 54.000 0.122 0.000 0.888 433 D CB 0.059 40.953 40.800 0.157 0.000 1.337 433 D HN 0.429 nan 8.370 nan 0.000 0.526 434 H N 1.576 120.684 119.070 0.064 0.000 2.916 434 H HA 0.198 4.751 4.556 -0.004 0.000 0.262 434 H C 1.076 176.277 175.328 -0.211 0.000 1.178 434 H CA -0.105 55.863 56.048 -0.134 0.000 1.090 434 H CB 0.250 29.932 29.762 -0.134 0.000 1.657 434 H HN 0.350 nan 8.280 nan 0.000 0.601 435 E N 2.748 122.829 120.200 -0.198 0.000 2.085 435 E HA -0.252 4.096 4.350 -0.004 0.000 0.194 435 E C 1.953 178.496 176.600 -0.096 0.000 0.994 435 E CA 2.091 58.415 56.400 -0.126 0.000 0.801 435 E CB -0.762 28.908 29.700 -0.051 0.000 0.743 435 E HN 0.685 nan 8.360 nan 0.000 0.453 436 Y N -0.230 119.955 120.300 -0.190 0.000 2.333 436 Y HA -0.019 4.528 4.550 -0.004 0.000 0.290 436 Y C 1.832 177.591 175.900 -0.234 0.000 1.144 436 Y CA 1.003 58.961 58.100 -0.238 0.000 1.228 436 Y CB -0.503 37.668 38.460 -0.483 0.000 0.985 436 Y HN 0.022 nan 8.280 nan 0.000 0.542 437 L N 0.748 121.423 121.223 -0.913 0.000 2.240 437 L HA -0.066 4.271 4.340 -0.004 0.000 0.211 437 L C 2.394 179.098 176.870 -0.275 0.000 1.106 437 L CA 1.486 55.871 54.840 -0.757 0.000 0.793 437 L CB -0.627 40.730 42.059 -1.169 0.000 0.927 437 L HN 0.461 nan 8.230 nan 0.000 0.446 438 T N -4.318 110.112 114.554 -0.207 0.000 3.100 438 T HA 0.053 4.401 4.350 -0.004 0.000 0.253 438 T C 0.775 175.386 174.700 -0.149 0.000 1.118 438 T CA -0.273 61.767 62.100 -0.101 0.000 1.058 438 T CB -0.168 68.681 68.868 -0.032 0.000 0.953 438 T HN 0.033 nan 8.240 nan 0.000 0.515 439 E N 1.776 121.850 120.200 -0.210 0.000 2.529 439 E HA 0.239 4.587 4.350 -0.004 0.000 0.259 439 E C 1.453 177.737 176.600 -0.526 0.000 0.966 439 E CA 1.033 57.269 56.400 -0.273 0.000 0.937 439 E CB 0.111 29.664 29.700 -0.245 0.000 0.923 439 E HN 0.597 nan 8.360 nan 0.000 0.468 440 G N 2.944 111.580 108.800 -0.272 0.000 2.180 440 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.263 440 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.263 440 G C 0.924 175.744 174.900 -0.134 0.000 0.989 440 G CA 0.680 45.691 45.100 -0.149 0.000 0.692 440 G HN 1.220 nan 8.290 nan 0.000 0.526 441 G N -2.309 106.409 108.800 -0.137 0.000 2.225 441 G HA2 -0.155 3.802 3.960 -0.004 0.000 0.267 441 G HA3 -0.155 3.802 3.960 -0.004 0.000 0.267 441 G C 1.306 176.126 174.900 -0.133 0.000 1.024 441 G CA 1.095 46.135 45.100 -0.099 0.000 0.784 441 G HN 1.448 nan 8.290 nan 0.000 0.507 442 V N -1.011 118.791 119.914 -0.186 0.000 2.244 442 V HA 0.120 4.238 4.120 -0.004 0.000 0.244 442 V C 1.572 177.490 176.094 -0.293 0.000 1.042 442 V CA 1.818 63.989 62.300 -0.215 0.000 1.006 442 V CB -0.424 31.283 31.823 -0.194 0.000 0.641 442 V HN 0.350 nan 8.190 nan 0.000 0.446 443 F N 0.180 119.973 119.950 -0.261 0.000 2.397 443 F HA 0.481 5.005 4.527 -0.004 0.000 0.331 443 F C 0.699 176.393 175.800 -0.176 0.000 1.090 443 F CA -0.561 57.291 58.000 -0.247 0.000 1.065 443 F CB 1.354 40.167 39.000 -0.311 0.000 1.184 443 F HN 0.030 nan 8.300 nan 0.000 0.499 444 T N -1.493 113.077 114.554 0.027 0.000 2.925 444 T HA 0.265 4.612 4.350 -0.004 0.000 0.285 444 T C 0.813 175.536 174.700 0.039 0.000 1.021 444 T CA -0.934 61.174 62.100 0.014 0.000 1.042 444 T CB 1.269 70.126 68.868 -0.018 0.000 1.037 444 T HN 0.444 nan 8.240 nan 0.000 0.481 445 N N 1.275 120.002 118.700 0.044 0.000 2.094 445 N HA -0.168 4.569 4.740 -0.004 0.000 0.191 445 N C 1.482 176.999 175.510 0.012 0.000 1.023 445 N CA 1.904 54.979 53.050 0.041 0.000 0.857 445 N CB -0.615 37.921 38.487 0.082 0.000 1.013 445 N HN 0.949 nan 8.380 nan 0.000 0.426 446 D N 0.558 120.972 120.400 0.024 0.000 2.106 446 D HA -0.170 4.467 4.640 -0.004 0.000 0.191 446 D C 2.051 178.373 176.300 0.036 0.000 0.997 446 D CA 0.911 54.927 54.000 0.027 0.000 0.834 446 D CB -0.279 40.539 40.800 0.031 0.000 0.956 446 D HN 0.148 nan 8.370 nan 0.000 0.448 447 L N 0.039 121.284 121.223 0.036 0.000 2.017 447 L HA -0.017 4.321 4.340 -0.004 0.000 0.208 447 L C 2.291 179.248 176.870 0.146 0.000 1.073 447 L CA 1.511 56.395 54.840 0.075 0.000 0.745 447 L CB -0.492 41.588 42.059 0.036 0.000 0.894 447 L HN 0.240 nan 8.230 nan 0.000 0.432 448 I N -0.470 120.155 120.570 0.091 0.000 2.226 448 I HA -0.283 3.884 4.170 -0.004 0.000 0.245 448 I C 2.362 178.507 176.117 0.047 0.000 1.100 448 I CA 1.425 62.760 61.300 0.058 0.000 1.374 448 I CB -0.277 37.616 38.000 -0.179 0.000 1.057 448 I HN 0.340 nan 8.210 nan 0.000 0.413 449 E N -0.014 120.184 120.200 -0.004 0.000 2.110 449 E HA -0.174 4.173 4.350 -0.004 0.000 0.193 449 E C 2.114 178.756 176.600 0.071 0.000 0.988 449 E CA 1.751 58.158 56.400 0.013 0.000 0.804 449 E CB -0.058 29.643 29.700 0.002 0.000 0.745 449 E HN 0.444 nan 8.360 nan 0.000 0.458 450 T N 0.494 115.109 114.554 0.102 0.000 2.737 450 T HA -0.182 4.165 4.350 -0.004 0.000 0.265 450 T C 1.252 176.071 174.700 0.198 0.000 1.038 450 T CA 0.879 63.050 62.100 0.118 0.000 1.144 450 T CB -0.329 68.602 68.868 0.104 0.000 0.866 450 T HN 0.408 nan 8.240 nan 0.000 0.434 451 W N 1.697 123.022 121.300 0.042 0.000 2.338 451 W HA -0.113 4.545 4.660 -0.004 0.000 0.304 451 W C 1.838 178.382 176.519 0.042 0.000 1.212 451 W CA 0.977 58.347 57.345 0.043 0.000 1.264 451 W CB -0.505 28.980 29.460 0.042 0.000 1.142 451 W HN 0.250 nan 8.180 nan 0.000 0.512 452 I N 0.193 120.881 120.570 0.197 0.000 2.179 452 I HA -0.338 3.829 4.170 -0.004 0.000 0.242 452 I C 2.770 178.898 176.117 0.019 0.000 1.088 452 I CA 1.532 62.877 61.300 0.074 0.000 1.357 452 I CB -0.892 37.143 38.000 0.059 0.000 1.051 452 I HN -0.195 nan 8.210 nan 0.000 0.409 453 S N 0.376 116.100 115.700 0.041 0.000 2.353 453 S HA -0.225 4.243 4.470 -0.004 0.000 0.222 453 S C 1.949 176.551 174.600 0.004 0.000 1.035 453 S CA 1.586 59.797 58.200 0.017 0.000 1.025 453 S CB -0.433 62.783 63.200 0.027 0.000 0.902 453 S HN 0.394 nan 8.310 nan 0.000 0.440 454 F N 2.484 122.358 119.950 -0.127 0.000 2.065 454 F HA -0.203 4.322 4.527 -0.004 0.000 0.298 454 F C 2.239 177.908 175.800 -0.218 0.000 1.112 454 F CA 1.654 59.551 58.000 -0.172 0.000 1.212 454 F CB -0.135 38.735 39.000 -0.218 0.000 0.975 454 F HN 0.051 nan 8.300 nan 0.000 0.476 455 K N 0.198 120.544 120.400 -0.089 0.000 2.097 455 K HA -0.107 4.210 4.320 -0.004 0.000 0.205 455 K C 2.213 178.719 176.600 -0.156 0.000 1.050 455 K CA 1.264 57.448 56.287 -0.171 0.000 0.938 455 K CB -0.475 31.894 32.500 -0.218 0.000 0.718 455 K HN 0.352 nan 8.250 nan 0.000 0.442 456 R N 0.858 121.287 120.500 -0.119 0.000 2.066 456 R HA -0.080 4.257 4.340 -0.004 0.000 0.232 456 R C 2.215 178.441 176.300 -0.122 0.000 1.131 456 R CA 1.389 57.430 56.100 -0.097 0.000 0.955 456 R CB -0.033 30.229 30.300 -0.063 0.000 0.851 456 R HN 0.283 nan 8.270 nan 0.000 0.432 457 E N -0.334 119.774 120.200 -0.153 0.000 2.170 457 E HA -0.045 4.302 4.350 -0.004 0.000 0.191 457 E C 1.195 177.662 176.600 -0.223 0.000 0.981 457 E CA 0.882 57.185 56.400 -0.162 0.000 0.830 457 E CB 0.165 29.779 29.700 -0.144 0.000 0.775 457 E HN 0.409 nan 8.360 nan 0.000 0.470 458 N N -0.513 117.973 118.700 -0.357 0.000 2.322 458 N HA 0.030 4.768 4.740 -0.004 0.000 0.181 458 N C 1.073 176.400 175.510 -0.306 0.000 1.088 458 N CA 0.277 53.074 53.050 -0.423 0.000 0.885 458 N CB 0.560 38.550 38.487 -0.827 0.000 1.013 458 N HN 0.054 nan 8.380 nan 0.000 0.472 459 E N 0.359 120.411 120.200 -0.245 0.000 3.100 459 E HA 0.195 4.542 4.350 -0.004 0.000 0.191 459 E C 1.472 178.008 176.600 -0.105 0.000 1.097 459 E CA -0.154 56.151 56.400 -0.158 0.000 1.339 459 E CB 0.307 29.925 29.700 -0.136 0.000 1.330 459 E HN 0.032 nan 8.360 nan 0.000 0.511 460 I N 2.110 122.622 120.570 -0.098 0.000 2.127 460 I HA -0.261 3.907 4.170 -0.004 0.000 0.241 460 I C 2.714 178.795 176.117 -0.060 0.000 1.075 460 I CA 1.347 62.606 61.300 -0.068 0.000 1.334 460 I CB -0.099 37.860 38.000 -0.068 0.000 1.040 460 I HN 0.167 nan 8.210 nan 0.000 0.405 461 E N 1.012 121.169 120.200 -0.071 0.000 2.047 461 E HA -0.174 4.173 4.350 -0.004 0.000 0.191 461 E C -0.422 176.148 176.600 -0.050 0.000 0.987 461 E CA 1.437 57.803 56.400 -0.056 0.000 0.799 461 E CB -1.008 28.656 29.700 -0.061 0.000 0.752 461 E HN 0.279 nan 8.360 nan 0.000 0.449 462 P HA -0.113 nan 4.420 nan 0.000 0.218 462 P C 1.665 178.942 177.300 -0.039 0.000 1.148 462 P CA 0.924 63.990 63.100 -0.056 0.000 0.822 462 P CB 0.046 31.698 31.700 -0.080 0.000 0.784 463 V N -0.423 119.467 119.914 -0.040 0.000 2.323 463 V HA -0.237 3.881 4.120 -0.004 0.000 0.244 463 V C 2.151 178.249 176.094 0.007 0.000 1.041 463 V CA 2.046 64.335 62.300 -0.019 0.000 1.025 463 V CB -1.487 30.325 31.823 -0.019 0.000 0.656 463 V HN 0.089 nan 8.190 nan 0.000 0.451 464 N N 0.366 119.066 118.700 -0.000 0.000 2.091 464 N HA -0.204 4.533 4.740 -0.004 0.000 0.193 464 N C 1.624 177.144 175.510 0.018 0.000 1.021 464 N CA 2.043 55.099 53.050 0.010 0.000 0.862 464 N CB -0.295 38.188 38.487 -0.007 0.000 1.018 464 N HN 0.716 nan 8.380 nan 0.000 0.429 465 I N -2.601 117.975 120.570 0.009 0.000 3.428 465 I HA 0.092 4.259 4.170 -0.004 0.000 0.286 465 I C -0.158 175.980 176.117 0.034 0.000 1.287 465 I CA 0.416 61.725 61.300 0.015 0.000 1.396 465 I CB 0.069 38.071 38.000 0.002 0.000 1.062 465 I HN -0.076 nan 8.210 nan 0.000 0.471 466 R N 2.605 123.131 120.500 0.044 0.000 2.229 466 R HA 0.452 4.790 4.340 -0.004 0.000 0.332 466 R C -2.354 174.014 176.300 0.113 0.000 0.989 466 R CA -1.814 54.325 56.100 0.066 0.000 0.842 466 R CB 0.660 30.984 30.300 0.040 0.000 1.119 466 R HN 0.035 nan 8.270 nan 0.000 0.456 467 P HA -0.120 nan 4.420 nan 0.000 0.264 467 P C -0.756 176.719 177.300 0.291 0.000 1.183 467 P CA 0.329 63.572 63.100 0.238 0.000 0.763 467 P CB 0.407 32.309 31.700 0.337 0.000 0.807 468 H N 5.200 124.395 119.070 0.208 0.000 2.548 468 H HA 0.137 4.691 4.556 -0.004 0.000 0.331 468 H C -1.612 173.896 175.328 0.299 0.000 1.093 468 H CA -1.966 54.201 56.048 0.198 0.000 1.367 468 H CB 1.019 30.872 29.762 0.153 0.000 1.455 468 H HN 0.241 nan 8.280 nan 0.000 0.519 469 P HA -0.208 nan 4.420 nan 0.000 0.216 469 P C 1.069 178.651 177.300 0.470 0.000 1.154 469 P CA 1.312 64.590 63.100 0.297 0.000 0.865 469 P CB -0.144 31.611 31.700 0.091 0.000 0.789 470 Y N 0.676 121.278 120.300 0.503 0.000 2.421 470 Y HA -0.137 4.411 4.550 -0.005 0.000 0.292 470 Y C 1.966 177.915 175.900 0.081 0.000 1.136 470 Y CA 1.271 59.497 58.100 0.210 0.000 1.255 470 Y CB -0.505 37.985 38.460 0.051 0.000 0.991 470 Y HN 0.052 nan 8.280 nan 0.000 0.552 471 E N -1.005 119.317 120.200 0.203 0.000 2.204 471 E HA -0.198 4.150 4.350 -0.004 0.000 0.195 471 E C 1.717 178.259 176.600 -0.097 0.000 0.990 471 E CA 1.205 57.625 56.400 0.033 0.000 0.821 471 E CB -0.322 29.491 29.700 0.189 0.000 0.750 471 E HN 0.486 nan 8.360 nan 0.000 0.477 472 F N 0.774 120.747 119.950 0.038 0.000 2.186 472 F HA -0.108 4.417 4.527 -0.003 0.000 0.299 472 F C 2.436 178.195 175.800 -0.068 0.000 1.090 472 F CA 0.840 58.871 58.000 0.051 0.000 1.307 472 F CB -0.270 38.764 39.000 0.056 0.000 1.019 472 F HN 0.017 nan 8.300 nan 0.000 0.489 473 A N 0.128 122.901 122.820 -0.079 0.000 1.902 473 A HA -0.121 4.196 4.320 -0.004 0.000 0.217 473 A C 2.177 179.539 177.584 -0.371 0.000 1.181 473 A CA 1.413 53.290 52.037 -0.268 0.000 0.623 473 A CB -0.963 17.729 19.000 -0.513 0.000 0.818 473 A HN 0.397 nan 8.150 nan 0.000 0.443 474 L N -2.783 118.080 121.223 -0.600 0.000 2.131 474 L HA -0.065 4.272 4.340 -0.004 0.000 0.206 474 L C 1.785 178.326 176.870 -0.548 0.000 1.087 474 L CA 1.016 55.390 54.840 -0.777 0.000 0.767 474 L CB -0.133 41.087 42.059 -1.399 0.000 0.917 474 L HN 0.521 nan 8.230 nan 0.000 0.441 475 Y N -4.126 116.119 120.300 -0.092 0.000 2.448 475 Y HA 0.062 4.609 4.550 -0.004 0.000 0.257 475 Y C 1.773 177.626 175.900 -0.078 0.000 1.089 475 Y CA -1.294 56.748 58.100 -0.098 0.000 1.245 475 Y CB -0.614 37.756 38.460 -0.150 0.000 1.282 475 Y HN -0.035 nan 8.280 nan 0.000 0.529 476 Y N 2.702 122.999 120.300 -0.006 0.000 2.193 476 Y HA -0.252 4.296 4.550 -0.004 0.000 0.285 476 Y C 1.577 177.492 175.900 0.025 0.000 1.166 476 Y CA 2.199 60.306 58.100 0.012 0.000 1.181 476 Y CB 0.063 38.581 38.460 0.097 0.000 0.976 476 Y HN 0.230 nan 8.280 nan 0.000 0.520 477 D N -0.021 120.444 120.400 0.108 0.000 2.427 477 D HA 0.059 4.697 4.640 -0.004 0.000 0.224 477 D C 0.524 176.827 176.300 0.004 0.000 1.157 477 D CA 0.398 54.425 54.000 0.045 0.000 0.828 477 D CB -1.265 39.609 40.800 0.124 0.000 0.974 477 D HN 0.211 nan 8.370 nan 0.000 0.498 478 V N 0.000 119.911 119.914 -0.004 0.000 2.409 478 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 478 V CA 0.000 62.300 62.300 -0.000 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