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_A 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 0.000 176.553 176.600 -0.079 0.000 0.988 4 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 4 K CB 0.000 32.446 32.500 -0.091 0.000 1.064 5 T N -1.220 113.266 114.554 -0.113 0.000 2.950 5 T HA 0.428 4.772 4.350 -0.011 0.000 0.288 5 T C -2.136 172.374 174.700 -0.316 0.000 1.035 5 T CA -2.093 59.905 62.100 -0.170 0.000 1.028 5 T CB 1.737 70.523 68.868 -0.137 0.000 1.109 5 T HN 0.079 nan 8.240 nan 0.000 0.514 6 P HA -0.138 nan 4.420 nan 0.000 0.216 6 P C 1.161 178.036 177.300 -0.709 0.000 1.157 6 P CA 1.203 63.643 63.100 -1.100 0.000 0.880 6 P CB -0.002 30.962 31.700 -1.227 0.000 0.791 7 D N -0.827 119.416 120.400 -0.262 0.000 2.144 7 D HA -0.155 4.478 4.640 -0.011 0.000 0.199 7 D C 1.487 177.766 176.300 -0.035 0.000 0.984 7 D CA 1.064 55.063 54.000 -0.002 0.000 0.834 7 D CB -0.590 40.223 40.800 0.022 0.000 0.955 7 D HN 0.209 nan 8.370 nan 0.000 0.465 8 D N 0.502 120.841 120.400 -0.101 0.000 2.133 8 D HA -0.126 4.507 4.640 -0.011 0.000 0.195 8 D C 2.308 178.566 176.300 -0.070 0.000 0.997 8 D CA 0.608 54.565 54.000 -0.073 0.000 0.840 8 D CB -0.207 40.541 40.800 -0.085 0.000 0.947 8 D HN 0.123 nan 8.370 nan 0.000 0.452 9 V N 0.794 120.612 119.914 -0.160 0.000 2.358 9 V HA -0.213 3.901 4.120 -0.011 0.000 0.246 9 V C 2.224 178.318 176.094 -0.001 0.000 1.047 9 V CA 1.210 63.445 62.300 -0.107 0.000 1.035 9 V CB -0.614 31.152 31.823 -0.095 0.000 0.658 9 V HN 0.023 nan 8.190 nan 0.000 0.452 10 F N 0.746 120.773 119.950 0.129 0.000 2.171 10 F HA -0.115 4.405 4.527 -0.011 0.000 0.300 10 F C 2.365 178.210 175.800 0.074 0.000 1.090 10 F CA 1.634 59.709 58.000 0.125 0.000 1.293 10 F CB -0.710 38.311 39.000 0.036 0.000 1.013 10 F HN 0.082 nan 8.300 nan 0.000 0.486 11 K N 0.437 120.956 120.400 0.197 0.000 2.057 11 K HA -0.181 4.132 4.320 -0.011 0.000 0.206 11 K C 2.168 178.815 176.600 0.079 0.000 1.050 11 K CA 1.102 57.455 56.287 0.110 0.000 0.935 11 K CB -0.449 32.087 32.500 0.061 0.000 0.715 11 K HN 0.215 nan 8.250 nan 0.000 0.439 12 L N 1.175 122.434 121.223 0.060 0.000 2.017 12 L HA -0.120 4.213 4.340 -0.011 0.000 0.208 12 L C 2.233 179.134 176.870 0.052 0.000 1.073 12 L CA 2.120 56.980 54.840 0.034 0.000 0.745 12 L CB -0.725 41.337 42.059 0.004 0.000 0.894 12 L HN 0.231 nan 8.230 nan 0.000 0.432 13 A N -0.749 122.132 122.820 0.102 0.000 1.908 13 A HA -0.282 4.031 4.320 -0.011 0.000 0.218 13 A C 2.479 180.122 177.584 0.097 0.000 1.181 13 A CA 2.175 54.282 52.037 0.117 0.000 0.627 13 A CB -0.612 18.532 19.000 0.240 0.000 0.818 13 A HN 0.501 nan 8.150 nan 0.000 0.445 14 K N -0.812 119.655 120.400 0.111 0.000 2.031 14 K HA -0.146 4.167 4.320 -0.011 0.000 0.205 14 K C 1.500 178.126 176.600 0.042 0.000 1.049 14 K CA 1.411 57.742 56.287 0.074 0.000 0.939 14 K CB -0.170 32.375 32.500 0.076 0.000 0.717 14 K HN 0.359 nan 8.250 nan 0.000 0.438 15 D N 0.918 121.341 120.400 0.039 0.000 2.123 15 D HA -0.153 4.481 4.640 -0.011 0.000 0.196 15 D C 1.488 177.795 176.300 0.012 0.000 0.992 15 D CA 1.130 55.143 54.000 0.021 0.000 0.833 15 D CB 0.008 40.818 40.800 0.016 0.000 0.954 15 D HN 0.228 nan 8.370 nan 0.000 0.455 16 E N 0.206 120.413 120.200 0.012 0.000 2.489 16 E HA 0.010 4.354 4.350 -0.011 0.000 0.193 16 E C 0.103 176.701 176.600 -0.003 0.000 1.057 16 E CA -0.009 56.391 56.400 0.001 0.000 0.866 16 E CB 0.260 29.957 29.700 -0.005 0.000 0.916 16 E HN 0.269 nan 8.360 nan 0.000 0.500 17 K N 0.293 120.695 120.400 0.004 0.000 3.150 17 K HA -0.143 4.171 4.320 -0.011 0.000 0.267 17 K C -0.451 176.135 176.600 -0.023 0.000 1.028 17 K CA 0.030 56.313 56.287 -0.006 0.000 0.753 17 K CB -1.600 30.893 32.500 -0.011 0.000 1.288 17 K HN -0.061 nan 8.250 nan 0.000 0.473 18 V N 1.160 121.066 119.914 -0.014 0.000 2.673 18 V HA -0.085 4.028 4.120 -0.011 0.000 0.303 18 V C 1.752 177.797 176.094 -0.082 0.000 1.046 18 V CA 0.820 63.099 62.300 -0.034 0.000 1.126 18 V CB 1.417 33.234 31.823 -0.011 0.000 0.934 18 V HN 0.437 nan 8.190 nan 0.000 0.487 19 E N 2.818 122.915 120.200 -0.171 0.000 2.290 19 E HA 0.096 4.440 4.350 -0.011 0.000 0.197 19 E C -0.630 175.624 176.600 -0.577 0.000 0.948 19 E CA 0.275 56.429 56.400 -0.409 0.000 0.895 19 E CB 0.477 29.844 29.700 -0.555 0.000 0.865 19 E HN 0.704 nan 8.360 nan 0.000 0.486 20 Y N -0.943 119.362 120.300 0.008 0.000 2.553 20 Y HA 0.450 4.994 4.550 -0.011 0.000 0.347 20 Y C -0.642 175.223 175.900 -0.058 0.000 1.019 20 Y CA -1.164 56.932 58.100 -0.006 0.000 1.032 20 Y CB 1.926 40.388 38.460 0.003 0.000 1.284 20 Y HN -0.340 nan 8.280 nan 0.000 0.466 21 V N 1.852 121.822 119.914 0.093 0.000 2.448 21 V HA 0.298 4.412 4.120 -0.011 0.000 0.295 21 V C -1.060 174.969 176.094 -0.109 0.000 1.025 21 V CA -0.811 61.426 62.300 -0.104 0.000 0.859 21 V CB 1.774 33.411 31.823 -0.309 0.000 0.988 21 V HN 0.692 nan 8.190 nan 0.000 0.431 22 D N 3.268 123.590 120.400 -0.130 0.000 2.317 22 D HA 0.396 5.030 4.640 -0.011 0.000 0.234 22 D C -0.445 175.708 176.300 -0.246 0.000 1.112 22 D CA -0.053 53.855 54.000 -0.154 0.000 0.840 22 D CB 1.629 42.385 40.800 -0.075 0.000 1.078 22 D HN 0.279 nan 8.370 nan 0.000 0.486 23 V N 5.797 125.396 119.914 -0.525 0.000 2.372 23 V HA 0.324 4.438 4.120 -0.011 0.000 0.261 23 V C 0.580 176.357 176.094 -0.528 0.000 1.055 23 V CA -0.340 61.480 62.300 -0.800 0.000 0.930 23 V CB 0.287 31.074 31.823 -1.727 0.000 1.031 23 V HN 0.405 nan 8.190 nan 0.000 0.479 24 R N 5.179 125.580 120.500 -0.165 0.000 2.532 24 R HA 0.799 5.132 4.340 -0.011 0.000 0.295 24 R C -0.951 175.410 176.300 0.102 0.000 0.968 24 R CA -0.444 55.596 56.100 -0.099 0.000 0.916 24 R CB 2.057 32.272 30.300 -0.142 0.000 1.124 24 R HN 0.702 nan 8.270 nan 0.000 0.463 25 F N -1.615 118.269 119.950 -0.110 0.000 2.631 25 F HA 0.489 5.010 4.527 -0.011 0.000 0.308 25 F C -0.841 174.921 175.800 -0.064 0.000 1.097 25 F CA -1.401 56.546 58.000 -0.087 0.000 0.952 25 F CB 0.775 39.739 39.000 -0.060 0.000 1.307 25 F HN 0.414 nan 8.300 nan 0.000 0.450 26 C N 3.543 122.851 119.300 0.013 0.000 2.388 26 C HA 0.530 4.983 4.460 -0.011 0.000 0.362 26 C C -0.064 174.959 174.990 0.055 0.000 1.266 26 C CA -0.300 58.701 59.018 -0.028 0.000 2.028 26 C CB -0.445 27.266 27.740 -0.049 0.000 2.440 26 C HN 0.961 nan 8.230 nan 0.000 0.547 27 D N 3.692 124.109 120.400 0.029 0.000 2.423 27 D HA 0.086 4.720 4.640 -0.011 0.000 0.255 27 D C 0.924 177.280 176.300 0.093 0.000 1.174 27 D CA -0.670 53.383 54.000 0.089 0.000 1.008 27 D CB 0.367 41.206 40.800 0.064 0.000 1.101 27 D HN 0.365 nan 8.370 nan 0.000 0.516 28 L N 0.414 121.690 121.223 0.088 0.000 1.970 28 L HA -0.033 4.301 4.340 -0.011 0.000 0.212 28 L C -0.867 176.116 176.870 0.188 0.000 1.071 28 L CA 1.880 56.793 54.840 0.122 0.000 0.751 28 L CB -1.550 40.534 42.059 0.042 0.000 0.889 28 L HN 0.482 nan 8.230 nan 0.000 0.432 29 P HA -0.007 nan 4.420 nan 0.000 0.222 29 P C 0.701 178.094 177.300 0.155 0.000 1.147 29 P CA 1.868 64.990 63.100 0.037 0.000 0.790 29 P CB 0.019 31.682 31.700 -0.061 0.000 0.780 30 G N -1.632 107.240 108.800 0.121 0.000 2.173 30 G HA2 -0.101 3.853 3.960 -0.011 0.000 0.142 30 G HA3 -0.101 3.853 3.960 -0.011 0.000 0.142 30 G C -0.178 174.753 174.900 0.051 0.000 1.019 30 G CA -0.552 44.615 45.100 0.111 0.000 0.699 30 G HN 0.133 nan 8.290 nan 0.000 0.495 31 I N 2.293 122.879 120.570 0.026 0.000 2.365 31 I HA 0.419 4.582 4.170 -0.011 0.000 0.291 31 I C 0.792 176.871 176.117 -0.063 0.000 1.004 31 I CA -0.663 60.627 61.300 -0.016 0.000 1.311 31 I CB 1.113 39.105 38.000 -0.014 0.000 1.401 31 I HN -0.017 nan 8.210 nan 0.000 0.491 32 M N 5.558 125.099 119.600 -0.098 0.000 2.228 32 M HA 0.164 4.637 4.480 -0.011 0.000 0.351 32 M C 0.195 176.329 176.300 -0.276 0.000 1.233 32 M CA 0.022 55.211 55.300 -0.185 0.000 1.129 32 M CB 0.324 32.809 32.600 -0.191 0.000 1.604 32 M HN 0.432 nan 8.290 nan 0.000 0.457 33 Q N 2.428 121.929 119.800 -0.498 0.000 2.248 33 Q HA 0.615 4.948 4.340 -0.011 0.000 0.263 33 Q C -0.639 175.027 176.000 -0.557 0.000 1.007 33 Q CA -0.480 54.953 55.803 -0.617 0.000 0.877 33 Q CB 2.203 30.230 28.738 -1.185 0.000 1.315 33 Q HN 0.897 nan 8.270 nan 0.000 0.454 34 H N -1.586 117.217 119.070 -0.445 0.000 3.037 34 H HA 0.746 5.295 4.556 -0.011 0.000 0.355 34 H C -1.286 173.983 175.328 -0.098 0.000 1.263 34 H CA -1.002 54.857 56.048 -0.316 0.000 1.129 34 H CB 1.257 30.845 29.762 -0.289 0.000 1.861 34 H HN 0.507 nan 8.280 nan 0.000 0.546 35 F N -0.960 118.757 119.950 -0.389 0.000 2.664 35 F HA 0.801 5.321 4.527 -0.011 0.000 0.317 35 F C -1.521 174.089 175.800 -0.318 0.000 1.108 35 F CA -1.014 56.702 58.000 -0.474 0.000 0.957 35 F CB 1.871 40.561 39.000 -0.517 0.000 1.365 35 F HN 0.640 nan 8.300 nan 0.000 0.475 36 T N 2.712 117.229 114.554 -0.060 0.000 2.863 36 T HA 0.725 5.068 4.350 -0.011 0.000 0.285 36 T C -0.568 174.147 174.700 0.025 0.000 1.009 36 T CA -0.544 61.496 62.100 -0.101 0.000 0.989 36 T CB 1.645 70.422 68.868 -0.150 0.000 1.004 36 T HN 0.802 nan 8.240 nan 0.000 0.455 37 I N -0.006 120.587 120.570 0.039 0.000 2.785 37 I HA 0.743 4.906 4.170 -0.011 0.000 0.302 37 I C -2.860 173.392 176.117 0.226 0.000 1.069 37 I CA -3.355 58.026 61.300 0.134 0.000 1.045 37 I CB 2.352 40.447 38.000 0.157 0.000 1.236 37 I HN 0.288 nan 8.210 nan 0.000 0.429 38 P HA 0.098 nan 4.420 nan 0.000 0.271 38 P C 0.463 177.895 177.300 0.220 0.000 1.218 38 P CA -0.110 63.187 63.100 0.328 0.000 0.780 38 P CB 1.323 33.164 31.700 0.237 0.000 0.901 39 A N 3.259 126.166 122.820 0.145 0.000 1.940 39 A HA -0.202 4.112 4.320 -0.011 0.000 0.219 39 A C 2.160 179.862 177.584 0.197 0.000 1.176 39 A CA 2.329 54.456 52.037 0.149 0.000 0.631 39 A CB -1.763 17.274 19.000 0.061 0.000 0.814 39 A HN 0.660 nan 8.150 nan 0.000 0.446 40 S N -0.544 115.232 115.700 0.128 0.000 2.493 40 S HA 0.155 4.619 4.470 -0.011 0.000 0.243 40 S C 1.425 176.099 174.600 0.124 0.000 0.991 40 S CA 1.075 59.338 58.200 0.106 0.000 0.957 40 S CB -0.360 62.880 63.200 0.067 0.000 0.756 40 S HN 1.007 nan 8.310 nan 0.000 0.521 41 A N -0.082 122.842 122.820 0.174 0.000 2.430 41 A HA 0.510 4.824 4.320 -0.011 0.000 0.243 41 A C 0.125 177.861 177.584 0.253 0.000 1.254 41 A CA -0.537 51.603 52.037 0.171 0.000 0.914 41 A CB -0.259 18.836 19.000 0.159 0.000 0.998 41 A HN 0.499 nan 8.150 nan 0.000 0.515 42 F N 2.624 122.660 119.950 0.142 0.000 2.303 42 F HA 0.491 5.012 4.527 -0.011 0.000 0.368 42 F C -0.399 175.571 175.800 0.284 0.000 1.105 42 F CA -1.536 56.597 58.000 0.222 0.000 1.153 42 F CB 0.243 39.384 39.000 0.234 0.000 1.362 42 F HN 0.367 nan 8.300 nan 0.000 0.511 43 D N 3.009 123.328 120.400 -0.135 0.000 2.781 43 D HA 0.275 4.909 4.640 -0.011 0.000 0.295 43 D C 0.601 176.867 176.300 -0.057 0.000 1.143 43 D CA -0.700 53.162 54.000 -0.230 0.000 1.076 43 D CB 0.706 41.412 40.800 -0.158 0.000 1.444 43 D HN 0.193 nan 8.370 nan 0.000 0.567 44 K N -0.318 120.011 120.400 -0.118 0.000 2.103 44 K HA -0.120 4.194 4.320 -0.011 0.000 0.207 44 K C 1.860 178.548 176.600 0.146 0.000 1.048 44 K CA 1.765 58.117 56.287 0.108 0.000 0.930 44 K CB -0.339 32.150 32.500 -0.018 0.000 0.716 44 K HN 0.518 nan 8.250 nan 0.000 0.444 45 S N 0.548 116.284 115.700 0.060 0.000 2.500 45 S HA -0.073 4.390 4.470 -0.011 0.000 0.239 45 S C 1.990 176.637 174.600 0.078 0.000 0.989 45 S CA 0.843 59.080 58.200 0.061 0.000 0.951 45 S CB -0.393 62.827 63.200 0.033 0.000 0.759 45 S HN 0.005 nan 8.310 nan 0.000 0.523 46 V N 0.499 120.461 119.914 0.079 0.000 2.323 46 V HA -0.029 4.084 4.120 -0.011 0.000 0.244 46 V C 2.124 178.205 176.094 -0.022 0.000 1.041 46 V CA 1.645 63.971 62.300 0.043 0.000 1.025 46 V CB -0.966 30.853 31.823 -0.006 0.000 0.656 46 V HN 0.478 nan 8.190 nan 0.000 0.451 47 F N 0.470 120.432 119.950 0.021 0.000 2.206 47 F HA -0.090 4.431 4.527 -0.011 0.000 0.298 47 F C 2.276 178.079 175.800 0.006 0.000 1.090 47 F CA 1.478 59.480 58.000 0.004 0.000 1.323 47 F CB -0.304 38.684 39.000 -0.019 0.000 1.028 47 F HN 0.207 nan 8.300 nan 0.000 0.492 48 D N -0.231 120.276 120.400 0.178 0.000 2.144 48 D HA -0.086 4.547 4.640 -0.011 0.000 0.207 48 D C 1.528 177.853 176.300 0.041 0.000 0.970 48 D CA 1.357 55.411 54.000 0.091 0.000 0.853 48 D CB -0.325 40.517 40.800 0.071 0.000 1.007 48 D HN 0.234 nan 8.370 nan 0.000 0.469 49 D N -0.386 120.038 120.400 0.041 0.000 2.324 49 D HA 0.252 4.886 4.640 -0.011 0.000 0.212 49 D C 1.376 177.687 176.300 0.017 0.000 0.984 49 D CA 0.864 54.876 54.000 0.019 0.000 0.885 49 D CB 0.741 41.555 40.800 0.022 0.000 0.996 49 D HN 0.254 nan 8.370 nan 0.000 0.505 50 G N 0.298 109.126 108.800 0.046 0.000 2.710 50 G HA2 -0.153 3.800 3.960 -0.011 0.000 0.668 50 G HA3 -0.153 3.800 3.960 -0.011 0.000 0.668 50 G C -1.020 173.936 174.900 0.094 0.000 1.320 50 G CA -0.723 44.426 45.100 0.081 0.000 0.860 50 G HN 0.165 nan 8.290 nan 0.000 0.538 51 L N 0.455 121.747 121.223 0.116 0.000 2.322 51 L HA 0.712 5.045 4.340 -0.011 0.000 0.281 51 L C 0.946 177.857 176.870 0.069 0.000 1.014 51 L CA -0.584 54.317 54.840 0.100 0.000 0.815 51 L CB 1.813 43.941 42.059 0.115 0.000 1.247 51 L HN 1.163 nan 8.230 nan 0.000 0.421 52 A N 3.284 126.132 122.820 0.047 0.000 2.354 52 A HA 0.687 5.001 4.320 -0.011 0.000 0.269 52 A C -1.095 176.519 177.584 0.049 0.000 1.109 52 A CA -0.007 52.033 52.037 0.005 0.000 0.800 52 A CB 0.500 19.481 19.000 -0.032 0.000 1.045 52 A HN 0.526 nan 8.150 nan 0.000 0.489 53 F N 0.741 120.555 119.950 -0.228 0.000 2.628 53 F HA 0.350 4.871 4.527 -0.011 0.000 0.309 53 F C -0.485 175.143 175.800 -0.287 0.000 1.108 53 F CA -1.025 56.773 58.000 -0.336 0.000 0.971 53 F CB 1.571 40.305 39.000 -0.443 0.000 1.279 53 F HN 0.724 nan 8.300 nan 0.000 0.441 54 D N 2.408 122.249 120.400 -0.931 0.000 2.586 54 D HA 0.238 4.871 4.640 -0.011 0.000 0.234 54 D C 1.154 177.159 176.300 -0.491 0.000 1.132 54 D CA 1.427 55.028 54.000 -0.665 0.000 0.860 54 D CB 1.110 41.480 40.800 -0.716 0.000 1.159 54 D HN 0.755 nan 8.370 nan 0.000 0.490 55 G N 2.135 110.733 108.800 -0.336 0.000 2.985 55 G HA2 -0.092 3.862 3.960 -0.011 0.000 0.209 55 G HA3 -0.092 3.862 3.960 -0.011 0.000 0.209 55 G C 1.208 175.922 174.900 -0.310 0.000 1.165 55 G CA 0.227 45.146 45.100 -0.303 0.000 0.776 55 G HN 0.482 nan 8.290 nan 0.000 0.541 56 S N -0.117 115.415 115.700 -0.280 0.000 2.486 56 S HA 0.038 4.501 4.470 -0.011 0.000 0.220 56 S C 2.440 176.923 174.600 -0.194 0.000 1.011 56 S CA 1.172 59.211 58.200 -0.268 0.000 0.921 56 S CB 0.016 63.101 63.200 -0.192 0.000 0.785 56 S HN 0.254 nan 8.310 nan 0.000 0.517 57 S N 1.572 117.167 115.700 -0.176 0.000 2.377 57 S HA 0.167 4.631 4.470 -0.011 0.000 0.223 57 S C 1.674 176.367 174.600 0.156 0.000 1.030 57 S CA 0.870 59.055 58.200 -0.025 0.000 0.970 57 S CB -0.337 62.777 63.200 -0.144 0.000 0.830 57 S HN 0.495 nan 8.310 nan 0.000 0.473 58 I N 1.257 121.859 120.570 0.053 0.000 2.394 58 I HA -0.113 4.050 4.170 -0.011 0.000 0.251 58 I C 2.526 178.669 176.117 0.043 0.000 1.136 58 I CA 1.061 62.357 61.300 -0.007 0.000 1.425 58 I CB -0.149 37.682 38.000 -0.282 0.000 1.079 58 I HN 0.167 nan 8.210 nan 0.000 0.425 59 R N 0.202 120.626 120.500 -0.127 0.000 2.210 59 R HA 0.089 4.423 4.340 -0.011 0.000 0.203 59 R C 1.685 177.930 176.300 -0.091 0.000 1.010 59 R CA 0.784 56.767 56.100 -0.195 0.000 1.008 59 R CB 0.105 30.032 30.300 -0.622 0.000 0.923 59 R HN 0.474 nan 8.270 nan 0.000 0.469 60 G N 0.886 109.663 108.800 -0.038 0.000 2.225 60 G HA2 -0.304 3.650 3.960 -0.011 0.000 0.254 60 G HA3 -0.304 3.650 3.960 -0.011 0.000 0.254 60 G C 0.129 175.126 174.900 0.162 0.000 0.988 60 G CA 0.590 45.751 45.100 0.102 0.000 0.625 60 G HN 0.387 nan 8.290 nan 0.000 0.527 61 F N -0.673 119.335 119.950 0.096 0.000 2.611 61 F HA 0.940 5.461 4.527 -0.011 0.000 0.324 61 F C -0.020 175.809 175.800 0.049 0.000 1.061 61 F CA -1.680 56.369 58.000 0.081 0.000 0.954 61 F CB 0.888 39.946 39.000 0.097 0.000 1.301 61 F HN 0.071 nan 8.300 nan 0.000 0.482 68 D N 2.376 122.668 120.400 -0.179 0.000 2.350 68 D HA 0.606 5.239 4.640 -0.011 0.000 0.249 68 D C -0.378 175.753 176.300 -0.282 0.000 1.119 68 D CA 0.434 54.294 54.000 -0.233 0.000 0.886 68 D CB 0.657 41.333 40.800 -0.207 0.000 1.195 68 D HN 0.235 nan 8.370 nan 0.000 0.437 69 M N 2.089 121.536 119.600 -0.255 0.000 2.598 69 M HA 0.435 4.908 4.480 -0.011 0.000 0.317 69 M C -0.972 175.235 176.300 -0.153 0.000 1.179 69 M CA -1.032 54.124 55.300 -0.240 0.000 0.936 69 M CB 1.631 34.060 32.600 -0.286 0.000 1.713 69 M HN 0.270 nan 8.290 nan 0.000 0.460 70 L N 2.532 123.693 121.223 -0.103 0.000 2.322 70 L HA 0.635 4.968 4.340 -0.011 0.000 0.281 70 L C -1.582 175.328 176.870 0.065 0.000 1.014 70 L CA -0.201 54.625 54.840 -0.023 0.000 0.815 70 L CB 1.149 43.192 42.059 -0.026 0.000 1.247 70 L HN 0.607 nan 8.230 nan 0.000 0.421 71 L N 6.192 127.467 121.223 0.088 0.000 2.313 71 L HA 0.529 4.862 4.340 -0.011 0.000 0.283 71 L C -0.923 176.191 176.870 0.407 0.000 1.013 71 L CA -0.453 54.504 54.840 0.195 0.000 0.816 71 L CB 1.570 43.599 42.059 -0.050 0.000 1.236 71 L HN 0.502 nan 8.230 nan 0.000 0.419 72 L N 5.688 127.194 121.223 0.471 0.000 2.322 72 L HA 0.562 4.895 4.340 -0.011 0.000 0.281 72 L C -2.199 174.688 176.870 0.029 0.000 1.014 72 L CA -1.776 53.231 54.840 0.278 0.000 0.815 72 L CB 2.258 44.410 42.059 0.156 0.000 1.247 72 L HN 0.326 nan 8.230 nan 0.000 0.421 73 P HA 0.075 nan 4.420 nan 0.000 0.278 73 P C -1.344 175.712 177.300 -0.407 0.000 1.238 73 P CA -0.332 62.037 63.100 -1.218 0.000 0.794 73 P CB 1.189 31.987 31.700 -1.503 0.000 0.955 74 D N 3.443 123.637 120.400 -0.344 0.000 2.427 74 D HA 0.163 4.796 4.640 -0.011 0.000 0.226 74 D C -1.447 174.838 176.300 -0.025 0.000 1.076 74 D CA -2.571 51.425 54.000 -0.006 0.000 0.849 74 D CB 0.999 41.786 40.800 -0.022 0.000 1.052 74 D HN 0.116 nan 8.370 nan 0.000 0.515 75 P HA -0.163 nan 4.420 nan 0.000 0.219 75 P C 1.026 178.301 177.300 -0.041 0.000 1.146 75 P CA 0.748 63.911 63.100 0.104 0.000 0.808 75 P CB 0.584 32.344 31.700 0.100 0.000 0.779 76 E N 0.538 120.684 120.200 -0.091 0.000 2.333 76 E HA -0.117 4.226 4.350 -0.011 0.000 0.198 76 E C 1.570 178.013 176.600 -0.262 0.000 1.007 76 E CA 1.518 57.771 56.400 -0.245 0.000 0.845 76 E CB -0.913 28.462 29.700 -0.541 0.000 0.766 76 E HN 0.291 nan 8.360 nan 0.000 0.507 77 T N -2.714 111.727 114.554 -0.189 0.000 3.086 77 T HA 0.428 4.771 4.350 -0.011 0.000 0.250 77 T C 0.656 175.269 174.700 -0.146 0.000 1.074 77 T CA 0.053 62.054 62.100 -0.166 0.000 0.988 77 T CB 0.182 68.975 68.868 -0.126 0.000 0.988 77 T HN 0.175 nan 8.240 nan 0.000 0.530 78 A N 2.412 125.152 122.820 -0.133 0.000 2.454 78 A HA 0.633 4.946 4.320 -0.011 0.000 0.260 78 A C 0.183 177.700 177.584 -0.112 0.000 1.106 78 A CA -0.440 51.527 52.037 -0.117 0.000 0.780 78 A CB 0.159 19.107 19.000 -0.086 0.000 1.044 78 A HN 0.405 nan 8.150 nan 0.000 0.498 79 R N 2.257 122.696 120.500 -0.103 0.000 2.626 79 R HA 0.300 4.634 4.340 -0.011 0.000 0.274 79 R C -1.141 175.119 176.300 -0.067 0.000 1.031 79 R CA -0.925 55.125 56.100 -0.083 0.000 0.898 79 R CB 1.070 31.326 30.300 -0.073 0.000 1.222 79 R HN 0.613 nan 8.270 nan 0.000 0.455 80 I N 2.108 122.645 120.570 -0.056 0.000 2.598 80 I HA -0.025 4.138 4.170 -0.011 0.000 0.284 80 I C 0.909 177.001 176.117 -0.042 0.000 1.140 80 I CA 0.080 61.352 61.300 -0.047 0.000 1.420 80 I CB 0.063 38.035 38.000 -0.047 0.000 1.387 80 I HN 0.385 nan 8.210 nan 0.000 0.553 81 D N 9.685 130.074 120.400 -0.018 0.000 2.343 81 D HA 0.114 4.748 4.640 -0.011 0.000 0.255 81 D C -1.604 174.635 176.300 -0.101 0.000 1.187 81 D CA -1.249 52.763 54.000 0.019 0.000 0.875 81 D CB 1.717 42.583 40.800 0.110 0.000 1.136 81 D HN 0.308 nan 8.370 nan 0.000 0.469 82 P HA 0.055 nan 4.420 nan 0.000 0.249 82 P C 0.595 177.575 177.300 -0.532 0.000 1.229 82 P CA 0.267 63.064 63.100 -0.504 0.000 0.788 82 P CB 0.074 31.350 31.700 -0.707 0.000 1.072 83 F N -0.507 119.469 119.950 0.043 0.000 2.602 83 F HA 0.315 4.836 4.527 -0.011 0.000 0.284 83 F C 1.468 177.299 175.800 0.051 0.000 1.111 83 F CA -0.460 57.557 58.000 0.029 0.000 1.405 83 F CB -0.468 38.522 39.000 -0.016 0.000 1.121 83 F HN -0.295 nan 8.300 nan 0.000 0.603 84 R N 1.207 121.839 120.500 0.221 0.000 2.401 84 R HA 0.370 4.703 4.340 -0.011 0.000 0.299 84 R C 1.288 177.663 176.300 0.126 0.000 1.064 84 R CA 0.333 56.536 56.100 0.172 0.000 1.000 84 R CB 0.939 31.337 30.300 0.164 0.000 0.973 84 R HN 0.230 nan 8.270 nan 0.000 0.438 85 A N 4.429 127.321 122.820 0.121 0.000 1.883 85 A HA -0.073 4.241 4.320 -0.011 0.000 0.217 85 A C 0.910 178.551 177.584 0.095 0.000 1.186 85 A CA 1.560 53.656 52.037 0.098 0.000 0.624 85 A CB -0.447 18.609 19.000 0.094 0.000 0.822 85 A HN 0.765 nan 8.150 nan 0.000 0.444 86 A N -0.055 122.846 122.820 0.134 0.000 2.454 86 A HA 0.449 4.762 4.320 -0.011 0.000 0.260 86 A C 0.258 177.912 177.584 0.118 0.000 1.106 86 A CA -0.347 51.780 52.037 0.150 0.000 0.780 86 A CB -0.107 19.087 19.000 0.324 0.000 1.044 86 A HN 0.300 nan 8.150 nan 0.000 0.498 87 K N 2.120 122.543 120.400 0.038 0.000 2.430 87 K HA 0.190 4.504 4.320 -0.011 0.000 0.280 87 K C -0.335 176.281 176.600 0.027 0.000 1.063 87 K CA 1.028 57.324 56.287 0.016 0.000 1.071 87 K CB -0.098 32.391 32.500 -0.018 0.000 0.899 87 K HN 0.673 nan 8.250 nan 0.000 0.473 88 T N 4.500 119.081 114.554 0.045 0.000 2.876 88 T HA 0.401 4.745 4.350 -0.011 0.000 0.289 88 T C -1.366 173.332 174.700 -0.004 0.000 1.014 88 T CA -0.762 61.371 62.100 0.056 0.000 0.986 88 T CB 1.111 70.041 68.868 0.104 0.000 1.021 88 T HN 0.375 nan 8.240 nan 0.000 0.458 89 L N 3.727 124.923 121.223 -0.046 0.000 2.287 89 L HA 0.568 4.902 4.340 -0.011 0.000 0.287 89 L C -0.758 176.034 176.870 -0.130 0.000 1.022 89 L CA -0.456 54.324 54.840 -0.101 0.000 0.814 89 L CB 0.721 42.688 42.059 -0.154 0.000 1.217 89 L HN 0.437 nan 8.230 nan 0.000 0.420 90 N N 6.572 125.201 118.700 -0.117 0.000 2.438 90 N HA 0.580 5.313 4.740 -0.011 0.000 0.282 90 N C -0.999 174.430 175.510 -0.135 0.000 1.037 90 N CA -0.057 52.912 53.050 -0.136 0.000 0.942 90 N CB 1.563 39.954 38.487 -0.161 0.000 1.136 90 N HN 0.541 nan 8.380 nan 0.000 0.481 91 I N 1.120 121.632 120.570 -0.098 0.000 2.619 91 I HA 0.300 4.464 4.170 -0.011 0.000 0.292 91 I C -0.552 175.569 176.117 0.006 0.000 1.100 91 I CA -1.034 60.206 61.300 -0.100 0.000 1.043 91 I CB 1.982 39.875 38.000 -0.177 0.000 1.239 91 I HN 0.168 nan 8.210 nan 0.000 0.420 92 N N 4.335 122.976 118.700 -0.099 0.000 2.524 92 N HA 0.596 5.329 4.740 -0.011 0.000 0.283 92 N C -1.131 174.277 175.510 -0.170 0.000 1.142 92 N CA -0.001 53.020 53.050 -0.048 0.000 0.984 92 N CB 1.054 39.462 38.487 -0.131 0.000 1.155 92 N HN 0.342 nan 8.380 nan 0.000 0.467 93 F N 0.142 119.945 119.950 -0.245 0.000 2.579 93 F HA 0.524 5.045 4.527 -0.011 0.000 0.324 93 F C -0.165 175.442 175.800 -0.322 0.000 1.058 93 F CA -0.974 56.899 58.000 -0.213 0.000 0.944 93 F CB 1.279 40.227 39.000 -0.087 0.000 1.245 93 F HN 0.226 nan 8.300 nan 0.000 0.477 94 F N 0.854 120.912 119.950 0.179 0.000 2.425 94 F HA 0.586 5.106 4.527 -0.011 0.000 0.331 94 F C -0.227 175.644 175.800 0.118 0.000 1.085 94 F CA -1.094 56.957 58.000 0.086 0.000 1.028 94 F CB 1.270 40.311 39.000 0.067 0.000 1.177 94 F HN -0.094 nan 8.300 nan 0.000 0.487 95 V N 3.151 123.168 119.914 0.172 0.000 2.383 95 V HA 0.285 4.398 4.120 -0.011 0.000 0.275 95 V C -0.168 175.913 176.094 -0.021 0.000 1.036 95 V CA -0.549 61.804 62.300 0.087 0.000 0.889 95 V CB 0.435 32.312 31.823 0.090 0.000 0.985 95 V HN 0.672 nan 8.190 nan 0.000 0.459 96 H N 1.992 121.093 119.070 0.052 0.000 2.621 96 H HA 0.330 4.880 4.556 -0.011 0.000 0.360 96 H C -0.759 174.533 175.328 -0.061 0.000 1.163 96 H CA -0.753 55.310 56.048 0.024 0.000 1.194 96 H CB 2.418 32.189 29.762 0.016 0.000 1.649 96 H HN 0.720 nan 8.280 nan 0.000 0.532 97 D N 2.033 122.469 120.400 0.059 0.000 2.425 97 D HA 0.032 4.665 4.640 -0.011 0.000 0.247 97 D C -1.558 174.647 176.300 -0.158 0.000 1.147 97 D CA -1.262 52.692 54.000 -0.077 0.000 0.879 97 D CB 1.350 42.160 40.800 0.017 0.000 1.179 97 D HN 0.174 nan 8.370 nan 0.000 0.456 98 P HA -0.074 nan 4.420 nan 0.000 0.216 98 P C 0.740 177.843 177.300 -0.328 0.000 1.153 98 P CA 0.986 63.829 63.100 -0.428 0.000 0.844 98 P CB 0.019 31.335 31.700 -0.640 0.000 0.787 99 F N 0.260 120.214 119.950 0.005 0.000 2.084 99 F HA -0.096 4.425 4.527 -0.011 0.000 0.296 99 F C 2.367 178.176 175.800 0.015 0.000 1.111 99 F CA 1.812 59.816 58.000 0.006 0.000 1.224 99 F CB -2.546 36.456 39.000 0.003 0.000 0.991 99 F HN -0.058 nan 8.300 nan 0.000 0.471 100 T N -2.318 112.356 114.554 0.201 0.000 3.081 100 T HA 0.152 4.495 4.350 -0.011 0.000 0.255 100 T C 1.237 175.991 174.700 0.090 0.000 1.113 100 T CA 0.309 62.492 62.100 0.138 0.000 1.082 100 T CB -0.460 68.494 68.868 0.143 0.000 0.939 100 T HN 0.324 nan 8.240 nan 0.000 0.506 101 L N -0.440 120.825 121.223 0.070 0.000 4.555 101 L HA -0.152 4.181 4.340 -0.011 0.000 0.431 101 L C -0.183 176.811 176.870 0.208 0.000 1.136 101 L CA 0.469 55.353 54.840 0.073 0.000 0.972 101 L CB -1.525 40.532 42.059 -0.005 0.000 1.999 101 L HN 0.416 nan 8.230 nan 0.000 0.900 102 E N 0.988 121.289 120.200 0.169 0.000 2.384 102 E HA 0.187 4.530 4.350 -0.011 0.000 0.266 102 E C -1.961 174.713 176.600 0.124 0.000 1.012 102 E CA -1.742 54.746 56.400 0.147 0.000 0.901 102 E CB 0.419 30.177 29.700 0.098 0.000 0.967 102 E HN 0.044 nan 8.360 nan 0.000 0.435 103 P HA -0.080 nan 4.420 nan 0.000 0.263 103 P C -0.428 176.823 177.300 -0.083 0.000 1.195 103 P CA 0.105 63.026 63.100 -0.298 0.000 0.762 103 P CB -0.054 31.490 31.700 -0.260 0.000 0.799 104 Y N 3.627 123.809 120.300 -0.196 0.000 2.632 104 Y HA 0.001 4.544 4.550 -0.011 0.000 0.329 104 Y C 1.502 177.348 175.900 -0.090 0.000 1.174 104 Y CA -0.144 57.897 58.100 -0.099 0.000 1.469 104 Y CB 0.328 38.740 38.460 -0.081 0.000 1.242 104 Y HN 0.433 nan 8.280 nan 0.000 0.540 105 S N 4.729 120.208 115.700 -0.370 0.000 2.555 105 S HA -0.001 4.463 4.470 -0.011 0.000 0.230 105 S C 1.198 175.473 174.600 -0.543 0.000 0.978 105 S CA 0.633 58.609 58.200 -0.373 0.000 0.934 105 S CB -0.134 62.946 63.200 -0.200 0.000 0.766 105 S HN 0.834 nan 8.310 nan 0.000 0.533 106 R N 0.840 120.717 120.500 -1.040 0.000 2.432 106 R HA 0.237 4.570 4.340 -0.011 0.000 0.260 106 R C -0.587 175.467 176.300 -0.410 0.000 0.935 106 R CA 0.034 55.725 56.100 -0.681 0.000 1.080 106 R CB 0.095 30.058 30.300 -0.563 0.000 1.155 106 R HN 0.340 nan 8.270 nan 0.000 0.531 107 D N 1.473 121.656 120.400 -0.363 0.000 2.339 107 D HA 0.101 4.735 4.640 -0.011 0.000 0.241 107 D C -1.752 174.436 176.300 -0.187 0.000 1.183 107 D CA -2.521 51.415 54.000 -0.107 0.000 0.859 107 D CB 1.696 42.511 40.800 0.024 0.000 1.067 107 D HN -0.168 nan 8.370 nan 0.000 0.484 108 P HA -0.140 nan 4.420 nan 0.000 0.217 108 P C 1.188 178.273 177.300 -0.359 0.000 1.148 108 P CA 1.133 64.092 63.100 -0.236 0.000 0.828 108 P CB 0.233 31.866 31.700 -0.113 0.000 0.783 109 R N -0.979 119.213 120.500 -0.513 0.000 2.075 109 R HA -0.067 4.266 4.340 -0.011 0.000 0.232 109 R C 1.961 178.236 176.300 -0.041 0.000 1.126 109 R CA 1.163 56.962 56.100 -0.501 0.000 0.963 109 R CB -0.795 29.118 30.300 -0.645 0.000 0.858 109 R HN 0.247 nan 8.270 nan 0.000 0.435 110 N N 1.067 119.768 118.700 0.002 0.000 2.120 110 N HA -0.133 4.600 4.740 -0.011 0.000 0.188 110 N C 1.867 177.293 175.510 -0.141 0.000 1.024 110 N CA 1.198 54.235 53.050 -0.022 0.000 0.852 110 N CB -0.192 38.230 38.487 -0.108 0.000 1.003 110 N HN 0.214 nan 8.380 nan 0.000 0.424 111 I N 1.031 121.455 120.570 -0.243 0.000 2.286 111 I HA -0.231 3.932 4.170 -0.011 0.000 0.248 111 I C 2.263 178.213 176.117 -0.277 0.000 1.115 111 I CA 0.999 62.071 61.300 -0.379 0.000 1.392 111 I CB -0.216 37.404 38.000 -0.633 0.000 1.065 111 I HN 0.067 nan 8.210 nan 0.000 0.418 112 A N 0.527 123.255 122.820 -0.154 0.000 1.898 112 A HA -0.222 4.091 4.320 -0.011 0.000 0.216 112 A C 2.430 180.004 177.584 -0.016 0.000 1.181 112 A CA 1.592 53.604 52.037 -0.041 0.000 0.620 112 A CB -0.573 18.485 19.000 0.098 0.000 0.819 112 A HN 0.336 nan 8.150 nan 0.000 0.442 113 R N -0.096 120.403 120.500 -0.001 0.000 2.081 113 R HA -0.109 4.225 4.340 -0.011 0.000 0.235 113 R C 2.084 178.356 176.300 -0.048 0.000 1.131 113 R CA 1.722 57.811 56.100 -0.018 0.000 0.960 113 R CB -0.223 30.045 30.300 -0.053 0.000 0.856 113 R HN 0.478 nan 8.270 nan 0.000 0.436 114 K N -0.192 120.159 120.400 -0.082 0.000 2.097 114 K HA -0.112 4.201 4.320 -0.011 0.000 0.206 114 K C 2.044 178.641 176.600 -0.006 0.000 1.049 114 K CA 1.314 57.559 56.287 -0.069 0.000 0.933 114 K CB -0.111 32.310 32.500 -0.130 0.000 0.717 114 K HN 0.233 nan 8.250 nan 0.000 0.442 115 A N 1.598 124.404 122.820 -0.023 0.000 1.902 115 A HA -0.208 4.106 4.320 -0.011 0.000 0.217 115 A C 1.910 179.571 177.584 0.128 0.000 1.181 115 A CA 1.478 53.553 52.037 0.063 0.000 0.623 115 A CB -0.331 18.690 19.000 0.035 0.000 0.818 115 A HN 0.295 nan 8.150 nan 0.000 0.443 116 E N -0.180 120.061 120.200 0.068 0.000 2.047 116 E HA -0.169 4.175 4.350 -0.011 0.000 0.191 116 E C 1.805 178.436 176.600 0.052 0.000 0.987 116 E CA 1.094 57.529 56.400 0.058 0.000 0.799 116 E CB -0.203 29.506 29.700 0.014 0.000 0.752 116 E HN 0.543 nan 8.360 nan 0.000 0.449 117 N N 0.478 119.204 118.700 0.043 0.000 2.120 117 N HA -0.197 4.536 4.740 -0.011 0.000 0.188 117 N C 1.652 177.207 175.510 0.075 0.000 1.024 117 N CA 0.979 54.053 53.050 0.039 0.000 0.852 117 N CB -0.572 37.926 38.487 0.020 0.000 1.003 117 N HN 0.246 nan 8.380 nan 0.000 0.424 118 Y N 1.575 121.872 120.300 -0.006 0.000 2.128 118 Y HA -0.175 4.369 4.550 -0.011 0.000 0.284 118 Y C 2.299 178.212 175.900 0.023 0.000 1.154 118 Y CA 1.073 59.177 58.100 0.007 0.000 1.149 118 Y CB -0.673 37.791 38.460 0.007 0.000 0.976 118 Y HN 0.008 nan 8.280 nan 0.000 0.505 119 L N 0.562 121.786 121.223 0.000 0.000 1.997 119 L HA -0.286 4.047 4.340 -0.011 0.000 0.216 119 L C 2.310 179.108 176.870 -0.120 0.000 1.074 119 L CA 2.229 57.025 54.840 -0.073 0.000 0.763 119 L CB -1.005 41.091 42.059 0.060 0.000 0.890 119 L HN 0.396 nan 8.230 nan 0.000 0.434 120 I N -0.534 120.001 120.570 -0.058 0.000 2.151 120 I HA -0.370 3.794 4.170 -0.011 0.000 0.243 120 I C 2.633 178.700 176.117 -0.083 0.000 1.080 120 I CA 1.788 63.060 61.300 -0.047 0.000 1.339 120 I CB -0.584 37.406 38.000 -0.018 0.000 1.039 120 I HN 0.568 nan 8.210 nan 0.000 0.409 121 S N -0.198 115.434 115.700 -0.113 0.000 2.442 121 S HA -0.173 4.290 4.470 -0.011 0.000 0.236 121 S C 1.976 176.473 174.600 -0.171 0.000 1.007 121 S CA 1.438 59.571 58.200 -0.112 0.000 0.965 121 S CB -0.997 62.162 63.200 -0.067 0.000 0.773 121 S HN 0.620 nan 8.310 nan 0.000 0.504 122 T N -2.813 111.568 114.554 -0.289 0.000 3.085 122 T HA 0.374 4.717 4.350 -0.011 0.000 0.263 122 T C 1.825 176.450 174.700 -0.125 0.000 1.127 122 T CA 1.001 62.949 62.100 -0.254 0.000 1.103 122 T CB -0.786 67.864 68.868 -0.363 0.000 0.921 122 T HN 1.218 nan 8.240 nan 0.000 0.510 123 G N 1.323 110.066 108.800 -0.094 0.000 2.220 123 G HA2 -0.320 3.633 3.960 -0.011 0.000 0.269 123 G HA3 -0.320 3.633 3.960 -0.011 0.000 0.269 123 G C 0.850 175.733 174.900 -0.029 0.000 0.977 123 G CA 0.502 45.574 45.100 -0.047 0.000 0.634 123 G HN 0.594 nan 8.290 nan 0.000 0.539 124 I N 0.709 121.256 120.570 -0.038 0.000 2.226 124 I HA 0.260 4.423 4.170 -0.011 0.000 0.245 124 I C 1.602 177.730 176.117 0.019 0.000 1.100 124 I CA 1.659 62.957 61.300 -0.003 0.000 1.374 124 I CB -0.233 37.772 38.000 0.007 0.000 1.057 124 I HN 0.682 nan 8.210 nan 0.000 0.413 125 A N 0.200 123.032 122.820 0.020 0.000 2.586 125 A HA 0.405 4.719 4.320 -0.011 0.000 0.290 125 A C -0.819 176.788 177.584 0.039 0.000 1.086 125 A CA -0.236 51.829 52.037 0.048 0.000 0.665 125 A CB 0.661 19.709 19.000 0.081 0.000 1.279 125 A HN 0.192 nan 8.150 nan 0.000 0.423 126 D N -1.106 119.330 120.400 0.060 0.000 2.417 126 D HA 0.274 4.908 4.640 -0.011 0.000 0.207 126 D C 0.199 176.509 176.300 0.016 0.000 1.075 126 D CA 0.829 54.852 54.000 0.039 0.000 0.851 126 D CB 0.587 41.414 40.800 0.045 0.000 0.976 126 D HN 0.360 nan 8.370 nan 0.000 0.505 127 T N 0.081 114.643 114.554 0.013 0.000 2.971 127 T HA 0.726 5.069 4.350 -0.011 0.000 0.304 127 T C -1.140 173.463 174.700 -0.161 0.000 1.038 127 T CA -0.820 61.193 62.100 -0.144 0.000 1.007 127 T CB 1.933 70.612 68.868 -0.314 0.000 1.055 127 T HN 0.189 nan 8.240 nan 0.000 0.451 128 A N 2.771 125.490 122.820 -0.168 0.000 2.273 128 A HA 0.745 5.058 4.320 -0.011 0.000 0.315 128 A C -1.347 176.179 177.584 -0.097 0.000 1.256 128 A CA -0.625 51.397 52.037 -0.025 0.000 0.851 128 A CB 0.304 19.456 19.000 0.254 0.000 1.172 128 A HN 0.767 nan 8.150 nan 0.000 0.508 129 Y N 1.058 121.366 120.300 0.013 0.000 2.320 129 Y HA 0.578 5.121 4.550 -0.011 0.000 0.334 129 Y C -0.444 175.346 175.900 -0.183 0.000 1.055 129 Y CA -0.325 57.763 58.100 -0.021 0.000 1.143 129 Y CB 1.254 39.554 38.460 -0.266 0.000 1.193 129 Y HN 0.576 nan 8.280 nan 0.000 0.477 130 F N 1.152 121.157 119.950 0.090 0.000 2.529 130 F HA 0.673 5.193 4.527 -0.011 0.000 0.320 130 F C 0.446 176.253 175.800 0.011 0.000 1.118 130 F CA -0.938 56.988 58.000 -0.123 0.000 0.915 130 F CB 2.199 40.871 39.000 -0.548 0.000 1.161 130 F HN 0.569 nan 8.300 nan 0.000 0.445 131 G N 1.652 110.528 108.800 0.127 0.000 2.530 131 G HA2 0.713 4.667 3.960 -0.011 0.000 0.316 131 G HA3 0.713 4.667 3.960 -0.011 0.000 0.316 131 G C -1.744 173.245 174.900 0.148 0.000 1.298 131 G CA -0.798 44.395 45.100 0.154 0.000 0.948 131 G HN 0.844 nan 8.290 nan 0.000 0.486 132 A N 2.398 125.253 122.820 0.058 0.000 2.371 132 A HA 0.806 5.120 4.320 -0.011 0.000 0.311 132 A C -0.439 177.098 177.584 -0.079 0.000 1.068 132 A CA -0.746 51.357 52.037 0.110 0.000 0.744 132 A CB 1.413 20.574 19.000 0.268 0.000 1.239 132 A HN 0.610 nan 8.150 nan 0.000 0.435 133 E N 1.335 121.559 120.200 0.040 0.000 2.141 133 E HA 0.529 4.872 4.350 -0.011 0.000 0.259 133 E C -0.588 176.019 176.600 0.012 0.000 0.883 133 E CA -0.498 55.883 56.400 -0.031 0.000 0.744 133 E CB 1.876 31.610 29.700 0.057 0.000 1.150 133 E HN 0.714 nan 8.360 nan 0.000 0.420 134 A N 3.886 126.746 122.820 0.066 0.000 2.304 134 A HA 0.369 4.682 4.320 -0.011 0.000 0.314 134 A C -0.257 177.575 177.584 0.414 0.000 1.187 134 A CA -0.683 51.523 52.037 0.283 0.000 0.810 134 A CB 0.718 19.997 19.000 0.466 0.000 1.183 134 A HN 0.579 nan 8.150 nan 0.000 0.487 135 E N 0.705 121.036 120.200 0.219 0.000 2.318 135 E HA 0.649 4.993 4.350 -0.011 0.000 0.265 135 E C -0.825 175.772 176.600 -0.005 0.000 1.069 135 E CA -0.129 56.276 56.400 0.008 0.000 0.893 135 E CB 1.281 30.897 29.700 -0.139 0.000 1.076 135 E HN 0.640 nan 8.360 nan 0.000 0.414 136 F N -1.392 118.322 119.950 -0.394 0.000 2.711 136 F HA 0.527 5.047 4.527 -0.012 0.000 0.313 136 F C -1.614 173.851 175.800 -0.558 0.000 1.141 136 F CA -1.258 56.358 58.000 -0.640 0.000 0.941 136 F CB 0.852 39.083 39.000 -1.282 0.000 1.349 136 F HN 0.269 nan 8.300 nan 0.000 0.464 137 Y N 1.685 121.850 120.300 -0.225 0.000 2.409 137 Y HA 0.684 5.228 4.550 -0.011 0.000 0.339 137 Y C -0.213 175.456 175.900 -0.385 0.000 1.033 137 Y CA -0.866 56.987 58.100 -0.412 0.000 1.094 137 Y CB 1.915 40.086 38.460 -0.481 0.000 1.210 137 Y HN 0.465 nan 8.280 nan 0.000 0.456 138 I N 4.500 124.821 120.570 -0.414 0.000 2.321 138 I HA 0.302 4.465 4.170 -0.011 0.000 0.291 138 I C -0.982 174.909 176.117 -0.375 0.000 0.998 138 I CA -0.257 60.860 61.300 -0.305 0.000 1.227 138 I CB 0.542 38.298 38.000 -0.407 0.000 1.368 138 I HN 0.376 nan 8.210 nan 0.000 0.466 139 F N 3.226 123.267 119.950 0.153 0.000 2.618 139 F HA 0.365 4.885 4.527 -0.011 0.000 0.332 139 F C 1.071 176.969 175.800 0.163 0.000 1.061 139 F CA -0.678 57.435 58.000 0.188 0.000 0.974 139 F CB 1.093 40.199 39.000 0.176 0.000 1.310 139 F HN 0.362 nan 8.300 nan 0.000 0.491 140 D N -0.470 120.168 120.400 0.397 0.000 2.301 140 D HA 0.083 4.717 4.640 -0.011 0.000 0.206 140 D C 0.030 176.422 176.300 0.152 0.000 0.979 140 D CA 0.896 55.025 54.000 0.216 0.000 0.874 140 D CB 0.364 41.264 40.800 0.168 0.000 0.968 140 D HN 0.362 nan 8.370 nan 0.000 0.510 141 S N -0.914 114.894 115.700 0.181 0.000 2.547 141 S HA 0.567 5.031 4.470 -0.011 0.000 0.270 141 S C -1.285 173.354 174.600 0.065 0.000 1.150 141 S CA -0.903 57.358 58.200 0.102 0.000 0.850 141 S CB 2.486 65.727 63.200 0.068 0.000 1.118 141 S HN -0.085 nan 8.310 nan 0.000 0.461 142 V N 1.584 121.539 119.914 0.068 0.000 2.777 142 V HA 0.908 5.022 4.120 -0.011 0.000 0.306 142 V C -1.126 175.007 176.094 0.065 0.000 1.112 142 V CA 0.427 62.771 62.300 0.074 0.000 0.917 142 V CB 1.759 33.666 31.823 0.139 0.000 1.018 142 V HN 1.776 nan 8.190 nan 0.000 0.426 143 S N 5.711 121.458 115.700 0.078 0.000 2.579 143 S HA 1.003 5.466 4.470 -0.011 0.000 0.272 143 S C -1.039 173.434 174.600 -0.211 0.000 1.141 143 S CA -0.621 57.511 58.200 -0.113 0.000 0.843 143 S CB 2.052 65.287 63.200 0.058 0.000 1.122 143 S HN 1.956 nan 8.310 nan 0.000 0.468 144 F N -1.430 118.211 119.950 -0.516 0.000 2.769 144 F HA 0.827 5.347 4.527 -0.011 0.000 0.313 144 F C -1.842 173.557 175.800 -0.669 0.000 1.146 144 F CA -0.846 56.579 58.000 -0.958 0.000 0.934 144 F CB 0.521 39.257 39.000 -0.439 0.000 1.283 144 F HN 0.846 nan 8.300 nan 0.000 0.443 145 D N -0.304 119.856 120.400 -0.401 0.000 2.692 145 D HA 0.596 5.229 4.640 -0.011 0.000 0.290 145 D C -1.739 174.563 176.300 0.003 0.000 1.281 145 D CA -0.616 53.350 54.000 -0.058 0.000 0.804 145 D CB 1.535 42.335 40.800 0.001 0.000 1.331 145 D HN 0.796 nan 8.370 nan 0.000 0.432 146 S N -0.436 115.289 115.700 0.041 0.000 2.737 146 S HA 0.643 5.106 4.470 -0.011 0.000 0.269 146 S C -1.104 173.520 174.600 0.039 0.000 1.150 146 S CA -0.684 57.537 58.200 0.035 0.000 1.077 146 S CB 0.378 63.590 63.200 0.020 0.000 1.075 146 S HN 0.527 nan 8.310 nan 0.000 0.476 147 R N 1.792 122.318 120.500 0.043 0.000 2.960 147 R HA 0.754 5.088 4.340 -0.011 0.000 0.249 147 R C 1.354 177.676 176.300 0.037 0.000 1.192 147 R CA -0.388 55.735 56.100 0.038 0.000 1.035 147 R CB 0.619 30.944 30.300 0.041 0.000 1.234 147 R HN 0.591 nan 8.270 nan 0.000 0.493 148 A N 0.959 123.799 122.820 0.034 0.000 1.933 148 A HA -0.165 4.148 4.320 -0.011 0.000 0.218 148 A C 1.150 178.763 177.584 0.049 0.000 1.175 148 A CA 1.824 53.886 52.037 0.041 0.000 0.628 148 A CB -0.454 18.567 19.000 0.035 0.000 0.814 148 A HN 0.778 nan 8.150 nan 0.000 0.444 149 N N -1.123 117.596 118.700 0.032 0.000 2.187 149 N HA 0.340 5.073 4.740 -0.011 0.000 0.212 149 N C 0.355 175.843 175.510 -0.036 0.000 1.152 149 N CA 0.907 53.968 53.050 0.020 0.000 0.872 149 N CB 0.592 39.088 38.487 0.015 0.000 1.025 149 N HN 0.476 nan 8.380 nan 0.000 0.514 150 G N -1.179 107.603 108.800 -0.029 0.000 2.356 150 G HA2 0.441 4.394 3.960 -0.011 0.000 0.294 150 G HA3 0.441 4.394 3.960 -0.011 0.000 0.294 150 G C -2.102 172.801 174.900 0.006 0.000 1.423 150 G CA -0.443 44.616 45.100 -0.069 0.000 0.806 150 G HN 0.164 nan 8.290 nan 0.000 0.527 151 S N -1.209 114.506 115.700 0.026 0.000 2.556 151 S HA 0.800 5.264 4.470 -0.011 0.000 0.280 151 S C -1.534 173.168 174.600 0.172 0.000 1.141 151 S CA -0.394 57.854 58.200 0.081 0.000 0.883 151 S CB 0.907 64.122 63.200 0.025 0.000 1.103 151 S HN 1.931 nan 8.310 nan 0.000 0.453 152 F N 2.659 122.613 119.950 0.006 0.000 2.686 152 F HA 0.870 5.394 4.527 -0.006 0.000 0.311 152 F C -1.693 174.187 175.800 0.134 0.000 1.128 152 F CA -1.112 56.886 58.000 -0.003 0.000 0.946 152 F CB 0.804 39.764 39.000 -0.067 0.000 1.336 152 F HN 0.682 nan 8.300 nan 0.000 0.457 153 Y N 0.328 120.563 120.300 -0.108 0.000 2.609 153 Y HA 0.839 5.384 4.550 -0.008 0.000 0.342 153 Y C -1.671 174.277 175.900 0.080 0.000 1.058 153 Y CA -1.177 56.816 58.100 -0.177 0.000 1.055 153 Y CB 2.086 40.444 38.460 -0.170 0.000 1.292 153 Y HN 0.939 nan 8.280 nan 0.000 0.476 154 E N 1.889 122.127 120.200 0.063 0.000 2.343 154 E HA 0.547 4.890 4.350 -0.011 0.000 0.288 154 E C -2.126 174.451 176.600 -0.039 0.000 0.907 154 E CA -0.828 55.521 56.400 -0.085 0.000 0.792 154 E CB 2.029 31.757 29.700 0.047 0.000 1.275 154 E HN 1.022 nan 8.360 nan 0.000 0.402 155 V N 0.867 120.655 119.914 -0.210 0.000 2.667 155 V HA 0.892 5.006 4.120 -0.011 0.000 0.308 155 V C -0.628 175.301 176.094 -0.276 0.000 1.048 155 V CA -0.578 61.475 62.300 -0.411 0.000 0.928 155 V CB 1.912 33.111 31.823 -1.040 0.000 1.004 155 V HN 0.737 nan 8.190 nan 0.000 0.444 156 D N 1.081 121.456 120.400 -0.043 0.000 2.655 156 D HA 0.843 5.476 4.640 -0.011 0.000 0.229 156 D C -1.074 175.522 176.300 0.493 0.000 1.229 156 D CA 0.236 54.428 54.000 0.320 0.000 0.807 156 D CB 2.423 43.353 40.800 0.217 0.000 1.514 156 D HN 1.252 nan 8.370 nan 0.000 0.444 157 A N 2.159 125.282 122.820 0.506 0.000 2.517 157 A HA 0.439 4.752 4.320 -0.011 0.000 0.297 157 A C 0.868 178.512 177.584 0.101 0.000 1.050 157 A CA -0.574 51.667 52.037 0.340 0.000 0.694 157 A CB 0.642 19.903 19.000 0.434 0.000 1.277 157 A HN 0.552 nan 8.150 nan 0.000 0.400 158 I N 1.373 121.980 120.570 0.061 0.000 2.185 158 I HA -0.302 3.861 4.170 -0.011 0.000 0.246 158 I C 2.417 178.472 176.117 -0.104 0.000 1.088 158 I CA 2.402 63.687 61.300 -0.024 0.000 1.347 158 I CB 0.092 38.075 38.000 -0.029 0.000 1.041 158 I HN 0.771 nan 8.210 nan 0.000 0.415 159 S N 0.154 115.794 115.700 -0.101 0.000 2.605 159 S HA 0.185 4.648 4.470 -0.011 0.000 0.217 159 S C 1.083 175.541 174.600 -0.236 0.000 0.958 159 S CA -0.142 57.982 58.200 -0.128 0.000 0.919 159 S CB -0.652 62.487 63.200 -0.102 0.000 0.780 159 S HN 0.318 nan 8.310 nan 0.000 0.507 160 G N 1.770 110.260 108.800 -0.518 0.000 2.414 160 G HA2 0.169 4.122 3.960 -0.011 0.000 0.236 160 G HA3 0.169 4.122 3.960 -0.011 0.000 0.236 160 G C 0.863 175.058 174.900 -1.174 0.000 1.293 160 G CA -0.277 44.034 45.100 -1.314 0.000 0.869 160 G HN 0.673 nan 8.290 nan 0.000 0.556 161 W N 1.334 122.183 121.300 -0.752 0.000 2.525 161 W HA -0.032 4.623 4.660 -0.008 0.000 0.259 161 W C 1.147 177.570 176.519 -0.161 0.000 1.253 161 W CA 0.408 57.574 57.345 -0.299 0.000 1.262 161 W CB -0.675 28.739 29.460 -0.076 0.000 1.122 161 W HN 0.806 nan 8.180 nan 0.000 0.607 162 W N 1.537 122.595 121.300 -0.404 0.000 3.180 162 W HA 0.256 4.906 4.660 -0.016 0.000 0.254 162 W C 0.675 177.126 176.519 -0.114 0.000 1.318 162 W CA 0.057 57.213 57.345 -0.314 0.000 1.608 162 W CB -1.374 27.737 29.460 -0.583 0.000 1.124 162 W HN -0.290 nan 8.180 nan 0.000 0.694 163 N N 0.714 119.212 118.700 -0.337 0.000 2.234 163 N HA -0.024 4.710 4.740 -0.011 0.000 0.227 163 N C 1.491 176.950 175.510 -0.086 0.000 1.151 163 N CA 1.092 54.037 53.050 -0.174 0.000 0.865 163 N CB 0.040 38.360 38.487 -0.277 0.000 1.066 163 N HN 0.322 nan 8.380 nan 0.000 0.515 164 T N -3.521 111.009 114.554 -0.039 0.000 2.962 164 T HA -0.050 4.293 4.350 -0.011 0.000 0.270 164 T C 1.780 176.479 174.700 -0.002 0.000 1.088 164 T CA 1.208 63.298 62.100 -0.015 0.000 1.127 164 T CB -0.178 68.697 68.868 0.011 0.000 0.883 164 T HN 0.137 nan 8.240 nan 0.000 0.493 165 G N 0.765 109.572 108.800 0.011 0.000 2.939 165 G HA2 0.492 4.446 3.960 -0.011 0.000 0.210 165 G HA3 0.492 4.446 3.960 -0.011 0.000 0.210 165 G C 0.602 175.507 174.900 0.009 0.000 1.160 165 G CA -0.017 45.092 45.100 0.015 0.000 0.770 165 G HN 0.825 nan 8.290 nan 0.000 0.543 166 A N 0.529 123.351 122.820 0.003 0.000 2.548 166 A HA 0.546 4.860 4.320 -0.011 0.000 0.247 166 A C 1.798 179.381 177.584 -0.001 0.000 1.067 166 A CA 0.605 52.643 52.037 0.002 0.000 0.757 166 A CB 0.466 19.463 19.000 -0.004 0.000 0.996 166 A HN 0.712 nan 8.150 nan 0.000 0.504 167 A N 2.764 125.584 122.820 0.000 0.000 1.902 167 A HA 0.238 4.551 4.320 -0.011 0.000 0.217 167 A C 1.408 178.991 177.584 -0.002 0.000 1.181 167 A CA 2.042 54.078 52.037 -0.001 0.000 0.623 167 A CB -0.593 18.406 19.000 -0.001 0.000 0.818 167 A HN 1.632 nan 8.150 nan 0.000 0.443 168 T N -3.505 111.047 114.554 -0.003 0.000 2.864 168 T HA 0.555 4.899 4.350 -0.011 0.000 0.299 168 T C -0.771 173.926 174.700 -0.005 0.000 1.166 168 T CA -1.002 61.095 62.100 -0.005 0.000 1.007 168 T CB 1.658 70.523 68.868 -0.005 0.000 1.219 168 T HN 0.130 nan 8.240 nan 0.000 0.506 169 E N 0.285 120.481 120.200 -0.007 0.000 2.391 169 E HA 0.421 4.764 4.350 -0.011 0.000 0.255 169 E C 1.634 178.232 176.600 -0.004 0.000 1.187 169 E CA 0.056 56.452 56.400 -0.007 0.000 0.941 169 E CB 0.460 30.153 29.700 -0.012 0.000 1.010 169 E HN 0.856 nan 8.360 nan 0.000 0.458 170 A N 1.543 124.364 122.820 0.001 0.000 1.986 170 A HA -0.210 4.103 4.320 -0.011 0.000 0.220 170 A C 1.330 178.912 177.584 -0.003 0.000 1.171 170 A CA 2.130 54.168 52.037 0.003 0.000 0.640 170 A CB -0.490 18.517 19.000 0.012 0.000 0.811 170 A HN 0.652 nan 8.150 nan 0.000 0.451 171 D N -2.271 118.125 120.400 -0.006 0.000 2.340 171 D HA 0.229 4.863 4.640 -0.011 0.000 0.220 171 D C 1.164 177.458 176.300 -0.009 0.000 1.039 171 D CA 0.946 54.941 54.000 -0.009 0.000 0.866 171 D CB -0.302 40.491 40.800 -0.012 0.000 0.913 171 D HN 0.768 nan 8.370 nan 0.000 0.523 172 G N 1.124 109.919 108.800 -0.008 0.000 2.176 172 G HA2 -0.316 3.637 3.960 -0.011 0.000 0.253 172 G HA3 -0.316 3.637 3.960 -0.011 0.000 0.253 172 G C 0.437 175.332 174.900 -0.008 0.000 0.979 172 G CA 0.437 45.532 45.100 -0.008 0.000 0.641 172 G HN 0.728 nan 8.290 nan 0.000 0.530 173 S N 0.534 116.229 115.700 -0.009 0.000 2.614 173 S HA 0.701 5.164 4.470 -0.011 0.000 0.265 173 S C -2.038 172.557 174.600 -0.008 0.000 1.303 173 S CA -0.952 57.242 58.200 -0.009 0.000 1.000 173 S CB 1.962 65.154 63.200 -0.012 0.000 0.935 173 S HN 0.186 nan 8.310 nan 0.000 0.551 174 P HA 0.255 nan 4.420 nan 0.000 0.274 174 P C -0.689 176.610 177.300 -0.002 0.000 1.231 174 P CA -0.608 62.490 63.100 -0.003 0.000 0.790 174 P CB 0.301 32.001 31.700 0.000 0.000 0.951 175 N N 1.988 120.688 118.700 -0.000 0.000 2.452 175 N HA 0.034 4.768 4.740 -0.011 0.000 0.266 175 N C 0.407 175.926 175.510 0.015 0.000 1.175 175 N CA 0.243 53.294 53.050 0.001 0.000 0.945 175 N CB 0.059 38.544 38.487 -0.003 0.000 1.063 175 N HN 0.242 nan 8.380 nan 0.000 0.472 176 R N 2.464 122.980 120.500 0.028 0.000 2.432 176 R HA 0.220 4.554 4.340 -0.011 0.000 0.260 176 R C 1.032 177.410 176.300 0.131 0.000 0.935 176 R CA 0.146 56.285 56.100 0.065 0.000 1.080 176 R CB 0.041 30.372 30.300 0.051 0.000 1.155 176 R HN 0.832 nan 8.270 nan 0.000 0.531 177 G N 0.899 109.748 108.800 0.081 0.000 2.562 177 G HA2 -0.377 3.577 3.960 -0.011 0.000 0.250 177 G HA3 -0.377 3.577 3.960 -0.011 0.000 0.250 177 G C -0.232 174.769 174.900 0.169 0.000 1.269 177 G CA -0.016 45.120 45.100 0.061 0.000 0.919 177 G HN 0.394 nan 8.290 nan 0.000 0.574 178 Y N -0.648 119.653 120.300 0.001 0.000 3.929 178 Y HA -0.229 4.313 4.550 -0.012 0.000 0.225 178 Y C 1.937 177.837 175.900 0.000 0.000 1.200 178 Y CA 1.696 59.803 58.100 0.012 0.000 1.791 178 Y CB -1.541 36.919 38.460 0.001 0.000 1.561 178 Y HN 0.595 nan 8.280 nan 0.000 0.657 179 K N -0.319 120.114 120.400 0.055 0.000 2.313 179 K HA 0.229 4.543 4.320 -0.011 0.000 0.197 179 K C 0.937 177.556 176.600 0.031 0.000 1.061 179 K CA 0.666 56.967 56.287 0.022 0.000 0.980 179 K CB 0.543 33.016 32.500 -0.044 0.000 0.888 179 K HN 0.145 nan 8.250 nan 0.000 0.502 180 V N 2.737 122.635 119.914 -0.027 0.000 2.655 180 V HA 0.061 4.175 4.120 -0.011 0.000 0.300 180 V C -0.334 175.617 176.094 -0.239 0.000 1.044 180 V CA -0.343 61.884 62.300 -0.122 0.000 1.095 180 V CB 0.309 31.991 31.823 -0.235 0.000 0.952 180 V HN 0.158 nan 8.190 nan 0.000 0.485 181 R N 5.651 126.012 120.500 -0.231 0.000 2.298 181 R HA 0.374 4.707 4.340 -0.011 0.000 0.310 181 R C -0.245 175.826 176.300 -0.382 0.000 1.068 181 R CA -0.403 55.553 56.100 -0.239 0.000 0.957 181 R CB 0.352 30.496 30.300 -0.260 0.000 1.003 181 R HN 0.831 nan 8.270 nan 0.000 0.454 182 H N 2.117 121.120 119.070 -0.111 0.000 2.483 182 H HA 0.207 4.757 4.556 -0.011 0.000 0.338 182 H C 0.116 175.341 175.328 -0.172 0.000 1.152 182 H CA -0.430 55.542 56.048 -0.126 0.000 1.264 182 H CB 1.187 30.887 29.762 -0.104 0.000 1.510 182 H HN 0.162 nan 8.280 nan 0.000 0.530 183 K N 0.528 120.912 120.400 -0.026 0.000 2.326 183 K HA 0.142 4.456 4.320 -0.011 0.000 0.275 183 K C 1.030 177.545 176.600 -0.142 0.000 1.018 183 K CA 0.629 56.852 56.287 -0.106 0.000 0.962 183 K CB 0.975 33.433 32.500 -0.070 0.000 0.953 183 K HN 1.022 nan 8.250 nan 0.000 0.475 184 G N 0.833 109.482 108.800 -0.253 0.000 2.232 184 G HA2 -0.190 3.764 3.960 -0.011 0.000 0.226 184 G HA3 -0.190 3.764 3.960 -0.011 0.000 0.226 184 G C 0.325 175.020 174.900 -0.341 0.000 0.996 184 G CA -0.201 44.751 45.100 -0.248 0.000 0.626 184 G HN 0.929 nan 8.290 nan 0.000 0.509 185 G N -1.195 107.330 108.800 -0.459 0.000 2.659 185 G HA2 0.583 4.536 3.960 -0.011 0.000 0.291 185 G HA3 0.583 4.536 3.960 -0.011 0.000 0.291 185 G C -0.191 174.398 174.900 -0.518 0.000 1.379 185 G CA -0.125 44.718 45.100 -0.428 0.000 1.254 185 G HN 0.288 nan 8.290 nan 0.000 0.590 186 Y N 1.108 121.113 120.300 -0.492 0.000 2.510 186 Y HA 0.267 4.810 4.550 -0.012 0.000 0.273 186 Y C 0.743 176.140 175.900 -0.838 0.000 1.119 186 Y CA -0.050 57.573 58.100 -0.795 0.000 1.286 186 Y CB 0.467 38.191 38.460 -1.227 0.000 1.061 186 Y HN 0.460 nan 8.280 nan 0.000 0.542 187 F N 1.313 121.332 119.950 0.116 0.000 2.739 187 F HA 0.397 4.917 4.527 -0.011 0.000 0.345 187 F C -2.315 173.512 175.800 0.046 0.000 1.373 187 F CA -3.062 54.980 58.000 0.070 0.000 1.160 187 F CB -0.671 38.358 39.000 0.047 0.000 1.137 187 F HN -0.156 nan 8.300 nan 0.000 0.524 188 P HA 0.191 nan 4.420 nan 0.000 0.272 188 P C 0.196 177.560 177.300 0.108 0.000 1.230 188 P CA -0.132 63.031 63.100 0.104 0.000 0.788 188 P CB 1.508 33.262 31.700 0.091 0.000 0.949 189 V N -1.156 118.805 119.914 0.078 0.000 3.319 189 V HA 0.508 4.621 4.120 -0.011 0.000 0.303 189 V C 0.548 176.664 176.094 0.035 0.000 1.094 189 V CA -0.817 61.516 62.300 0.054 0.000 1.106 189 V CB -0.672 31.172 31.823 0.034 0.000 1.099 189 V HN 0.779 nan 8.190 nan 0.000 0.476 190 A N 2.450 125.272 122.820 0.004 0.000 2.520 190 A HA 0.456 4.770 4.320 -0.011 0.000 0.235 190 A C -0.952 176.573 177.584 -0.099 0.000 1.065 190 A CA -0.269 51.740 52.037 -0.047 0.000 0.764 190 A CB -0.665 18.301 19.000 -0.056 0.000 1.002 190 A HN 0.940 nan 8.150 nan 0.000 0.502 191 P HA 0.050 nan 4.420 nan 0.000 0.245 191 P C 0.611 177.836 177.300 -0.125 0.000 1.206 191 P CA 0.432 63.356 63.100 -0.292 0.000 0.781 191 P CB 0.028 31.340 31.700 -0.646 0.000 0.994 192 N N 0.063 118.791 118.700 0.046 0.000 2.094 192 N HA -0.141 4.592 4.740 -0.011 0.000 0.191 192 N C 0.714 176.285 175.510 0.102 0.000 1.023 192 N CA 1.089 54.242 53.050 0.172 0.000 0.857 192 N CB -0.507 38.102 38.487 0.203 0.000 1.013 192 N HN 0.116 nan 8.380 nan 0.000 0.426 193 D N 0.551 120.993 120.400 0.070 0.000 2.336 193 D HA 0.067 4.700 4.640 -0.011 0.000 0.249 193 D C -0.135 176.170 176.300 0.009 0.000 1.213 193 D CA 0.239 54.288 54.000 0.082 0.000 0.870 193 D CB 0.642 41.496 40.800 0.089 0.000 1.076 193 D HN 0.178 nan 8.370 nan 0.000 0.483 194 Q N 2.692 122.466 119.800 -0.044 0.000 2.247 194 Q HA 0.055 4.388 4.340 -0.011 0.000 0.204 194 Q C -0.139 175.570 176.000 -0.486 0.000 0.872 194 Q CA 0.021 55.657 55.803 -0.279 0.000 0.951 194 Q CB 0.566 29.082 28.738 -0.370 0.000 1.099 194 Q HN 0.589 nan 8.270 nan 0.000 0.501 195 Y N -1.877 118.426 120.300 0.006 0.000 2.682 195 Y HA 0.108 4.651 4.550 -0.011 0.000 0.251 195 Y C 1.435 177.344 175.900 0.015 0.000 1.172 195 Y CA -0.307 57.798 58.100 0.010 0.000 1.186 195 Y CB 0.605 39.069 38.460 0.006 0.000 1.216 195 Y HN -0.109 nan 8.280 nan 0.000 0.540 196 V N 0.067 120.044 119.914 0.106 0.000 2.252 196 V HA -0.322 3.791 4.120 -0.011 0.000 0.249 196 V C 1.791 177.929 176.094 0.073 0.000 1.056 196 V CA 2.382 64.729 62.300 0.080 0.000 1.022 196 V CB -0.195 31.652 31.823 0.040 0.000 0.641 196 V HN 0.385 nan 8.190 nan 0.000 0.445 197 D N -0.332 120.099 120.400 0.052 0.000 2.117 197 D HA -0.132 4.502 4.640 -0.011 0.000 0.197 197 D C 1.980 178.321 176.300 0.069 0.000 0.987 197 D CA 1.125 55.153 54.000 0.047 0.000 0.829 197 D CB -0.302 40.513 40.800 0.025 0.000 0.961 197 D HN 0.334 nan 8.370 nan 0.000 0.460 198 L N 1.274 122.555 121.223 0.097 0.000 2.046 198 L HA -0.108 4.225 4.340 -0.011 0.000 0.208 198 L C 2.192 179.134 176.870 0.119 0.000 1.077 198 L CA 1.617 56.528 54.840 0.118 0.000 0.747 198 L CB -0.321 41.841 42.059 0.172 0.000 0.896 198 L HN -0.141 nan 8.230 nan 0.000 0.432 199 R N -0.417 120.164 120.500 0.134 0.000 2.081 199 R HA -0.164 4.170 4.340 -0.011 0.000 0.235 199 R C 1.912 178.272 176.300 0.100 0.000 1.131 199 R CA 1.606 57.782 56.100 0.126 0.000 0.960 199 R CB -0.539 29.830 30.300 0.114 0.000 0.856 199 R HN 0.448 nan 8.270 nan 0.000 0.436 200 D N 0.438 120.888 120.400 0.082 0.000 2.149 200 D HA -0.136 4.498 4.640 -0.011 0.000 0.198 200 D C 1.719 178.054 176.300 0.059 0.000 0.990 200 D CA 1.249 55.288 54.000 0.065 0.000 0.839 200 D CB -0.050 40.782 40.800 0.052 0.000 0.948 200 D HN 0.172 nan 8.370 nan 0.000 0.460 201 K N -0.175 120.262 120.400 0.062 0.000 2.057 201 K HA -0.068 4.246 4.320 -0.011 0.000 0.207 201 K C 2.246 178.880 176.600 0.057 0.000 1.049 201 K CA 0.947 57.268 56.287 0.057 0.000 0.931 201 K CB -0.088 32.451 32.500 0.066 0.000 0.714 201 K HN 0.153 nan 8.250 nan 0.000 0.440 202 M N 0.657 120.294 119.600 0.061 0.000 2.086 202 M HA -0.195 4.278 4.480 -0.011 0.000 0.261 202 M C 2.271 178.587 176.300 0.026 0.000 1.067 202 M CA 1.473 56.795 55.300 0.036 0.000 1.116 202 M CB -0.344 32.279 32.600 0.039 0.000 1.348 202 M HN 0.184 nan 8.290 nan 0.000 0.407 203 L N -0.158 121.098 121.223 0.054 0.000 1.989 203 L HA -0.254 4.080 4.340 -0.011 0.000 0.211 203 L C 2.433 179.324 176.870 0.035 0.000 1.071 203 L CA 1.777 56.649 54.840 0.053 0.000 0.749 203 L CB -0.562 41.540 42.059 0.071 0.000 0.890 203 L HN 0.355 nan 8.230 nan 0.000 0.431 204 T N -0.157 114.418 114.554 0.035 0.000 2.720 204 T HA -0.178 4.165 4.350 -0.011 0.000 0.268 204 T C 1.615 176.323 174.700 0.013 0.000 1.037 204 T CA 1.620 63.736 62.100 0.025 0.000 1.144 204 T CB -0.316 68.565 68.868 0.022 0.000 0.864 204 T HN 0.349 nan 8.240 nan 0.000 0.444 205 N N 1.094 119.797 118.700 0.006 0.000 2.166 205 N HA 0.040 4.773 4.740 -0.011 0.000 0.186 205 N C 1.846 177.362 175.510 0.010 0.000 1.019 205 N CA 0.729 53.769 53.050 -0.017 0.000 0.856 205 N CB -0.500 37.977 38.487 -0.017 0.000 0.993 205 N HN 0.360 nan 8.380 nan 0.000 0.426 206 L N 0.489 121.708 121.223 -0.007 0.000 2.027 206 L HA -0.066 4.267 4.340 -0.011 0.000 0.206 206 L C 2.144 179.116 176.870 0.170 0.000 1.074 206 L CA 0.867 55.697 54.840 -0.017 0.000 0.745 206 L CB -0.379 41.515 42.059 -0.275 0.000 0.898 206 L HN 0.078 nan 8.230 nan 0.000 0.433 207 I N 0.127 120.752 120.570 0.091 0.000 2.208 207 I HA -0.303 3.861 4.170 -0.011 0.000 0.245 207 I C 2.037 178.194 176.117 0.066 0.000 1.097 207 I CA 1.179 62.532 61.300 0.089 0.000 1.363 207 I CB -0.436 37.597 38.000 0.055 0.000 1.051 207 I HN 0.349 nan 8.210 nan 0.000 0.413 208 N N 0.122 118.847 118.700 0.041 0.000 2.381 208 N HA -0.105 4.629 4.740 -0.011 0.000 0.182 208 N C 1.515 177.033 175.510 0.013 0.000 1.025 208 N CA 0.893 53.950 53.050 0.011 0.000 0.888 208 N CB -0.149 38.327 38.487 -0.017 0.000 0.965 208 N HN 0.120 nan 8.380 nan 0.000 0.438 209 S N -0.941 114.801 115.700 0.070 0.000 2.614 209 S HA 0.316 4.779 4.470 -0.011 0.000 0.230 209 S C 1.155 175.754 174.600 -0.002 0.000 0.952 209 S CA 0.298 58.541 58.200 0.072 0.000 0.949 209 S CB -0.074 63.242 63.200 0.193 0.000 0.786 209 S HN 0.558 nan 8.310 nan 0.000 0.478 210 G N 0.891 109.680 108.800 -0.018 0.000 2.176 210 G HA2 -0.251 3.703 3.960 -0.011 0.000 0.253 210 G HA3 -0.251 3.703 3.960 -0.011 0.000 0.253 210 G C 0.035 174.810 174.900 -0.208 0.000 0.979 210 G CA -0.405 44.618 45.100 -0.127 0.000 0.641 210 G HN 0.462 nan 8.290 nan 0.000 0.530 211 F N 0.434 120.309 119.950 -0.127 0.000 2.518 211 F HA 0.530 5.051 4.527 -0.010 0.000 0.359 211 F C 1.221 176.951 175.800 -0.116 0.000 1.118 211 F CA -0.053 57.845 58.000 -0.170 0.000 1.287 211 F CB 0.603 39.467 39.000 -0.227 0.000 1.132 211 F HN -0.021 nan 8.300 nan 0.000 0.587 212 I N 4.818 125.402 120.570 0.023 0.000 2.330 212 I HA 0.206 4.369 4.170 -0.011 0.000 0.289 212 I C -0.864 175.213 176.117 -0.067 0.000 1.001 212 I CA -0.235 61.048 61.300 -0.028 0.000 1.193 212 I CB 0.793 38.741 38.000 -0.087 0.000 1.345 212 I HN 0.225 nan 8.210 nan 0.000 0.461 213 L N 7.224 128.451 121.223 0.006 0.000 2.319 213 L HA 0.554 4.888 4.340 -0.011 0.000 0.281 213 L C -0.060 176.918 176.870 0.180 0.000 1.005 213 L CA -0.102 54.774 54.840 0.060 0.000 0.828 213 L CB 1.279 43.389 42.059 0.085 0.000 1.227 213 L HN 0.729 nan 8.230 nan 0.000 0.415 214 E N 1.737 122.187 120.200 0.416 0.000 2.417 214 E HA 0.329 4.673 4.350 -0.011 0.000 0.200 214 E C -0.612 176.022 176.600 0.058 0.000 0.791 214 E CA -1.008 55.504 56.400 0.187 0.000 0.911 214 E CB 1.525 31.295 29.700 0.117 0.000 1.936 214 E HN 0.269 nan 8.360 nan 0.000 0.395 215 K N 0.561 120.934 120.400 -0.045 0.000 2.491 215 K HA -0.004 4.310 4.320 -0.011 0.000 0.279 215 K C 0.355 176.768 176.600 -0.312 0.000 1.026 215 K CA 1.432 57.649 56.287 -0.117 0.000 1.070 215 K CB -0.041 32.410 32.500 -0.081 0.000 0.887 215 K HN 0.744 nan 8.250 nan 0.000 0.481 216 G N 3.266 111.920 108.800 -0.243 0.000 2.176 216 G HA2 -0.239 3.714 3.960 -0.011 0.000 0.253 216 G HA3 -0.239 3.714 3.960 -0.011 0.000 0.253 216 G C -0.453 174.161 174.900 -0.477 0.000 0.979 216 G CA 0.140 45.056 45.100 -0.307 0.000 0.641 216 G HN 0.823 nan 8.290 nan 0.000 0.530 217 H N 0.790 119.753 119.070 -0.179 0.000 2.459 217 H HA 0.733 5.283 4.556 -0.011 0.000 0.332 217 H C 0.485 175.694 175.328 -0.199 0.000 1.094 217 H CA -0.291 55.582 56.048 -0.291 0.000 1.224 217 H CB 0.985 30.678 29.762 -0.114 0.000 1.449 217 H HN 0.638 nan 8.280 nan 0.000 0.484 218 H N 0.627 119.772 119.070 0.125 0.000 3.008 218 H HA 0.330 4.879 4.556 -0.011 0.000 0.354 218 H C -1.149 174.209 175.328 0.050 0.000 1.252 218 H CA -1.082 54.999 56.048 0.055 0.000 1.117 218 H CB 2.082 31.838 29.762 -0.010 0.000 1.857 218 H HN 0.567 nan 8.280 nan 0.000 0.547 219 E N 1.996 122.322 120.200 0.210 0.000 2.134 219 E HA 0.444 4.788 4.350 -0.011 0.000 0.278 219 E C -1.283 175.344 176.600 0.045 0.000 0.959 219 E CA -0.761 55.720 56.400 0.136 0.000 0.783 219 E CB 1.587 31.351 29.700 0.107 0.000 1.095 219 E HN 0.419 nan 8.360 nan 0.000 0.399 220 V N 2.325 122.238 119.914 -0.002 0.000 2.735 220 V HA 0.777 4.890 4.120 -0.011 0.000 0.310 220 V C 0.256 176.301 176.094 -0.082 0.000 1.061 220 V CA -0.814 61.405 62.300 -0.135 0.000 0.913 220 V CB 1.906 33.544 31.823 -0.309 0.000 1.005 220 V HN 0.746 nan 8.190 nan 0.000 0.428 221 G N 0.669 109.469 108.800 0.001 0.000 2.638 221 G HA2 0.616 4.570 3.960 -0.011 0.000 0.302 221 G HA3 0.616 4.570 3.960 -0.011 0.000 0.302 221 G C -1.185 173.846 174.900 0.219 0.000 1.365 221 G CA -0.597 44.525 45.100 0.036 0.000 0.987 221 G HN 0.802 nan 8.290 nan 0.000 0.495 222 S N 0.866 116.622 115.700 0.092 0.000 2.737 222 S HA 0.612 5.075 4.470 -0.011 0.000 0.269 222 S C 0.852 175.475 174.600 0.040 0.000 1.150 222 S CA 0.912 59.170 58.200 0.098 0.000 1.077 222 S CB 0.152 63.383 63.200 0.052 0.000 1.075 222 S HN 2.487 nan 8.310 nan 0.000 0.476 223 G N 4.340 113.210 108.800 0.116 0.000 2.611 223 G HA2 -0.282 3.671 3.960 -0.011 0.000 0.301 223 G HA3 -0.282 3.671 3.960 -0.011 0.000 0.301 223 G C 0.958 175.935 174.900 0.129 0.000 1.233 223 G CA 0.362 45.572 45.100 0.183 0.000 0.993 223 G HN 1.665 nan 8.290 nan 0.000 0.553 224 G N 0.248 109.089 108.800 0.068 0.000 2.920 224 G HA2 0.354 4.307 3.960 -0.011 0.000 0.208 224 G HA3 0.354 4.307 3.960 -0.011 0.000 0.208 224 G C 0.755 175.317 174.900 -0.564 0.000 1.159 224 G CA 1.288 46.186 45.100 -0.337 0.000 0.784 224 G HN 0.796 nan 8.290 nan 0.000 0.535 225 Q N 0.107 119.566 119.800 -0.568 0.000 2.230 225 Q HA 0.642 4.975 4.340 -0.011 0.000 0.248 225 Q C -0.607 174.967 176.000 -0.711 0.000 0.915 225 Q CA -0.443 54.789 55.803 -0.952 0.000 0.900 225 Q CB 1.424 29.540 28.738 -1.037 0.000 1.229 225 Q HN 0.176 nan 8.270 nan 0.000 0.439 226 A N 3.084 125.307 122.820 -0.995 0.000 2.594 226 A HA 0.678 4.991 4.320 -0.011 0.000 0.291 226 A C -1.687 175.357 177.584 -0.900 0.000 1.105 226 A CA -0.598 50.911 52.037 -0.881 0.000 0.694 226 A CB 2.149 20.610 19.000 -0.898 0.000 1.291 226 A HN 0.765 nan 8.150 nan 0.000 0.410 227 E N 0.344 120.333 120.200 -0.351 0.000 2.335 227 E HA 0.585 4.928 4.350 -0.011 0.000 0.280 227 E C -2.095 174.619 176.600 0.189 0.000 0.918 227 E CA -0.433 55.967 56.400 0.001 0.000 0.765 227 E CB 1.617 31.311 29.700 -0.009 0.000 1.218 227 E HN 0.564 nan 8.360 nan 0.000 0.425 228 I N 4.484 125.294 120.570 0.399 0.000 2.468 228 I HA 0.275 4.439 4.170 -0.011 0.000 0.284 228 I C -0.282 175.964 176.117 0.214 0.000 1.038 228 I CA -0.984 60.508 61.300 0.319 0.000 1.083 228 I CB 1.291 39.511 38.000 0.365 0.000 1.223 228 I HN 0.419 nan 8.210 nan 0.000 0.443 229 N N 6.393 125.116 118.700 0.038 0.000 2.476 229 N HA 0.536 5.269 4.740 -0.011 0.000 0.275 229 N C -1.103 174.332 175.510 -0.125 0.000 1.190 229 N CA -0.268 52.672 53.050 -0.183 0.000 0.977 229 N CB 1.466 39.836 38.487 -0.196 0.000 1.200 229 N HN 0.529 nan 8.380 nan 0.000 0.515 230 Y N -3.623 116.542 120.300 -0.226 0.000 2.725 230 Y HA 0.357 4.901 4.550 -0.011 0.000 0.333 230 Y C -0.284 175.271 175.900 -0.575 0.000 1.242 230 Y CA -1.394 56.398 58.100 -0.513 0.000 1.059 230 Y CB 0.525 38.922 38.460 -0.106 0.000 1.306 230 Y HN 0.608 nan 8.280 nan 0.000 0.454 231 Q N 2.153 121.674 119.800 -0.464 0.000 2.300 231 Q HA 0.248 4.582 4.340 -0.011 0.000 0.280 231 Q C -0.365 175.570 176.000 -0.109 0.000 1.033 231 Q CA -0.511 55.123 55.803 -0.281 0.000 0.903 231 Q CB 0.364 28.911 28.738 -0.319 0.000 1.195 231 Q HN 0.588 nan 8.270 nan 0.000 0.386 232 F N 2.219 122.187 119.950 0.030 0.000 2.579 232 F HA 0.335 4.855 4.527 -0.011 0.000 0.311 232 F C 0.062 175.932 175.800 0.116 0.000 1.272 232 F CA -0.539 57.498 58.000 0.061 0.000 1.335 232 F CB 0.227 39.225 39.000 -0.002 0.000 1.191 232 F HN 0.572 nan 8.300 nan 0.000 0.575 233 N N -1.653 117.349 118.700 0.503 0.000 3.046 233 N HA 0.223 4.956 4.740 -0.011 0.000 0.243 233 N C -1.644 174.202 175.510 0.560 0.000 1.452 233 N CA -0.186 53.120 53.050 0.425 0.000 0.882 233 N CB 1.952 40.601 38.487 0.271 0.000 1.425 233 N HN 0.917 nan 8.380 nan 0.000 0.517 234 S N 0.354 116.300 115.700 0.410 0.000 2.573 234 S HA 0.134 4.597 4.470 -0.011 0.000 0.277 234 S C 1.876 176.596 174.600 0.199 0.000 1.346 234 S CA -0.449 57.846 58.200 0.159 0.000 1.034 234 S CB 0.556 63.759 63.200 0.005 0.000 0.879 234 S HN 0.618 nan 8.310 nan 0.000 0.528 235 L N 1.418 122.749 121.223 0.180 0.000 1.987 235 L HA -0.226 4.107 4.340 -0.011 0.000 0.230 235 L C 2.507 179.467 176.870 0.149 0.000 1.089 235 L CA 2.319 57.253 54.840 0.155 0.000 0.802 235 L CB -0.592 41.515 42.059 0.080 0.000 0.905 235 L HN 0.833 nan 8.230 nan 0.000 0.441 236 L N -0.482 120.777 121.223 0.061 0.000 1.990 236 L HA -0.321 4.013 4.340 -0.011 0.000 0.213 236 L C 2.313 179.276 176.870 0.154 0.000 1.072 236 L CA 2.324 57.209 54.840 0.077 0.000 0.755 236 L CB -0.900 41.120 42.059 -0.066 0.000 0.889 236 L HN 0.399 nan 8.230 nan 0.000 0.432 237 H N -1.165 118.011 119.070 0.176 0.000 2.495 237 H HA 0.078 4.627 4.556 -0.011 0.000 0.287 237 H C 2.144 177.562 175.328 0.150 0.000 1.033 237 H CA 0.527 56.655 56.048 0.133 0.000 1.307 237 H CB -0.012 29.803 29.762 0.089 0.000 1.401 237 H HN 0.561 nan 8.280 nan 0.000 0.555 238 A N 1.120 124.140 122.820 0.334 0.000 1.898 238 A HA -0.108 4.206 4.320 -0.011 0.000 0.216 238 A C 2.497 180.330 177.584 0.415 0.000 1.181 238 A CA 1.350 53.625 52.037 0.397 0.000 0.620 238 A CB -0.770 18.488 19.000 0.430 0.000 0.819 238 A HN 0.457 nan 8.150 nan 0.000 0.442 239 A N -0.163 122.817 122.820 0.266 0.000 1.929 239 A HA -0.130 4.183 4.320 -0.011 0.000 0.216 239 A C 1.779 179.168 177.584 -0.326 0.000 1.176 239 A CA 1.612 53.493 52.037 -0.259 0.000 0.628 239 A CB -0.495 18.086 19.000 -0.698 0.000 0.816 239 A HN 0.463 nan 8.150 nan 0.000 0.444 240 D N 0.445 120.840 120.400 -0.009 0.000 2.123 240 D HA -0.155 4.478 4.640 -0.011 0.000 0.196 240 D C 1.233 177.563 176.300 0.049 0.000 0.992 240 D CA 1.545 55.600 54.000 0.092 0.000 0.833 240 D CB -0.367 40.547 40.800 0.191 0.000 0.954 240 D HN 0.354 nan 8.370 nan 0.000 0.455 241 D N 0.109 120.559 120.400 0.084 0.000 2.123 241 D HA -0.148 4.486 4.640 -0.011 0.000 0.196 241 D C 1.982 178.458 176.300 0.293 0.000 0.992 241 D CA 0.623 54.681 54.000 0.096 0.000 0.833 241 D CB -0.252 40.620 40.800 0.120 0.000 0.954 241 D HN 0.135 nan 8.370 nan 0.000 0.455 242 M N 0.746 120.498 119.600 0.253 0.000 2.086 242 M HA -0.141 4.332 4.480 -0.011 0.000 0.261 242 M C 1.750 178.128 176.300 0.130 0.000 1.067 242 M CA 1.468 56.911 55.300 0.239 0.000 1.116 242 M CB -0.372 32.289 32.600 0.102 0.000 1.348 242 M HN -0.179 nan 8.290 nan 0.000 0.407 243 Q N -0.208 119.590 119.800 -0.003 0.000 2.096 243 Q HA -0.154 4.180 4.340 -0.011 0.000 0.204 243 Q C 2.198 178.247 176.000 0.080 0.000 0.982 243 Q CA 1.626 57.419 55.803 -0.016 0.000 0.850 243 Q CB -1.013 27.709 28.738 -0.028 0.000 0.901 243 Q HN 0.552 nan 8.270 nan 0.000 0.422 244 L N -0.239 121.082 121.223 0.163 0.000 2.109 244 L HA -0.126 4.207 4.340 -0.011 0.000 0.207 244 L C 2.244 179.320 176.870 0.342 0.000 1.086 244 L CA 1.447 56.442 54.840 0.258 0.000 0.760 244 L CB -0.796 41.404 42.059 0.234 0.000 0.910 244 L HN 0.137 nan 8.230 nan 0.000 0.437 245 Y N 0.697 121.112 120.300 0.192 0.000 2.097 245 Y HA -0.298 4.245 4.550 -0.011 0.000 0.282 245 Y C 2.422 178.289 175.900 -0.055 0.000 1.152 245 Y CA 2.320 60.387 58.100 -0.055 0.000 1.136 245 Y CB -0.220 38.241 38.460 0.002 0.000 0.975 245 Y HN 0.169 nan 8.280 nan 0.000 0.498 246 K N -1.135 119.203 120.400 -0.104 0.000 2.057 246 K HA -0.245 4.068 4.320 -0.011 0.000 0.207 246 K C 2.030 178.516 176.600 -0.190 0.000 1.049 246 K CA 1.750 57.797 56.287 -0.400 0.000 0.931 246 K CB -0.669 31.467 32.500 -0.607 0.000 0.714 246 K HN 0.429 nan 8.250 nan 0.000 0.440 247 Y N 1.572 121.776 120.300 -0.160 0.000 2.165 247 Y HA -0.205 4.338 4.550 -0.010 0.000 0.286 247 Y C 1.802 177.653 175.900 -0.081 0.000 1.155 247 Y CA 1.380 59.411 58.100 -0.114 0.000 1.164 247 Y CB -0.114 38.318 38.460 -0.047 0.000 0.978 247 Y HN -0.043 nan 8.280 nan 0.000 0.513 248 I N -0.714 119.834 120.570 -0.036 0.000 2.286 248 I HA -0.283 3.880 4.170 -0.011 0.000 0.245 248 I C 2.026 178.040 176.117 -0.171 0.000 1.104 248 I CA 0.575 61.886 61.300 0.018 0.000 1.397 248 I CB -0.303 37.754 38.000 0.095 0.000 1.072 248 I HN 0.212 nan 8.210 nan 0.000 0.417 249 I N 1.075 121.430 120.570 -0.358 0.000 2.142 249 I HA -0.275 3.888 4.170 -0.011 0.000 0.240 249 I C 2.429 178.325 176.117 -0.369 0.000 1.078 249 I CA 1.719 62.724 61.300 -0.492 0.000 1.343 249 I CB -1.252 36.196 38.000 -0.920 0.000 1.046 249 I HN 0.231 nan 8.210 nan 0.000 0.405 250 K N 0.573 120.800 120.400 -0.289 0.000 2.032 250 K HA -0.164 4.150 4.320 -0.011 0.000 0.209 250 K C 1.833 178.260 176.600 -0.287 0.000 1.048 250 K CA 1.423 57.587 56.287 -0.206 0.000 0.927 250 K CB -0.146 32.256 32.500 -0.163 0.000 0.712 250 K HN 0.393 nan 8.250 nan 0.000 0.441 251 N N -0.101 118.229 118.700 -0.617 0.000 2.376 251 N HA -0.049 4.684 4.740 -0.011 0.000 0.177 251 N C 1.618 176.690 175.510 -0.729 0.000 1.024 251 N CA 1.035 53.521 53.050 -0.939 0.000 0.893 251 N CB 0.028 37.359 38.487 -1.926 0.000 0.980 251 N HN 0.157 nan 8.380 nan 0.000 0.439 252 T N 1.516 115.833 114.554 -0.395 0.000 2.684 252 T HA -0.110 4.233 4.350 -0.011 0.000 0.267 252 T C 2.104 176.801 174.700 -0.005 0.000 1.036 252 T CA 1.416 63.523 62.100 0.013 0.000 1.148 252 T CB -0.262 68.664 68.868 0.097 0.000 0.863 252 T HN 0.293 nan 8.240 nan 0.000 0.436 253 A N 1.344 124.143 122.820 -0.035 0.000 1.883 253 A HA -0.135 4.178 4.320 -0.011 0.000 0.217 253 A C 2.172 179.785 177.584 0.050 0.000 1.186 253 A CA 1.395 53.447 52.037 0.025 0.000 0.624 253 A CB -1.179 17.840 19.000 0.032 0.000 0.822 253 A HN 0.708 nan 8.150 nan 0.000 0.444 254 W N 0.613 121.828 121.300 -0.141 0.000 2.335 254 W HA -0.205 4.450 4.660 -0.009 0.000 0.311 254 W C 2.146 178.616 176.519 -0.082 0.000 1.213 254 W CA 2.109 59.383 57.345 -0.118 0.000 1.274 254 W CB -0.367 28.980 29.460 -0.189 0.000 1.148 254 W HN 0.498 nan 8.180 nan 0.000 0.498 255 Q N -0.646 119.208 119.800 0.090 0.000 2.364 255 Q HA -0.123 4.211 4.340 -0.011 0.000 0.207 255 Q C 0.828 176.836 176.000 0.013 0.000 0.970 255 Q CA 0.812 56.656 55.803 0.068 0.000 0.888 255 Q CB -0.239 28.579 28.738 0.133 0.000 0.951 255 Q HN 0.296 nan 8.270 nan 0.000 0.469 256 N N -0.533 118.164 118.700 -0.004 0.000 2.380 256 N HA 0.090 4.823 4.740 -0.011 0.000 0.255 256 N C 0.184 175.664 175.510 -0.049 0.000 1.158 256 N CA 0.529 53.574 53.050 -0.007 0.000 0.878 256 N CB 1.368 39.873 38.487 0.030 0.000 1.138 256 N HN 0.257 nan 8.380 nan 0.000 0.509 257 G N 1.163 109.881 108.800 -0.136 0.000 2.179 257 G HA2 -0.271 3.682 3.960 -0.011 0.000 0.257 257 G HA3 -0.271 3.682 3.960 -0.011 0.000 0.257 257 G C 0.224 175.032 174.900 -0.155 0.000 1.010 257 G CA 0.570 45.559 45.100 -0.186 0.000 0.736 257 G HN 0.226 nan 8.290 nan 0.000 0.513 258 K N -0.942 119.385 120.400 -0.121 0.000 2.312 258 K HA 0.839 5.152 4.320 -0.011 0.000 0.236 258 K C -0.402 176.190 176.600 -0.013 0.000 1.079 258 K CA -0.211 56.065 56.287 -0.018 0.000 0.900 258 K CB 1.676 34.225 32.500 0.082 0.000 1.297 258 K HN 0.283 nan 8.250 nan 0.000 0.498 259 T N -0.317 114.313 114.554 0.126 0.000 3.032 259 T HA 0.427 4.770 4.350 -0.011 0.000 0.312 259 T C -1.477 173.380 174.700 0.262 0.000 1.078 259 T CA -0.561 61.685 62.100 0.244 0.000 1.028 259 T CB 1.088 70.120 68.868 0.273 0.000 1.091 259 T HN 0.145 nan 8.240 nan 0.000 0.457 260 V N 3.787 123.837 119.914 0.227 0.000 2.630 260 V HA 0.810 4.924 4.120 -0.011 0.000 0.305 260 V C 0.393 176.617 176.094 0.216 0.000 1.046 260 V CA -0.526 61.870 62.300 0.159 0.000 0.934 260 V CB 2.028 33.846 31.823 -0.008 0.000 1.003 260 V HN 1.016 nan 8.190 nan 0.000 0.451 261 T N 3.088 117.776 114.554 0.224 0.000 2.876 261 T HA 0.534 4.877 4.350 -0.011 0.000 0.289 261 T C -0.253 174.535 174.700 0.146 0.000 1.014 261 T CA -0.247 62.002 62.100 0.249 0.000 0.986 261 T CB 0.812 69.861 68.868 0.301 0.000 1.021 261 T HN 0.376 nan 8.240 nan 0.000 0.458 262 F N 3.579 123.640 119.950 0.185 0.000 2.660 262 F HA 0.342 4.863 4.527 -0.010 0.000 0.302 262 F C 1.337 177.234 175.800 0.162 0.000 1.103 262 F CA -0.657 57.459 58.000 0.192 0.000 1.340 262 F CB 0.189 39.275 39.000 0.144 0.000 1.048 262 F HN 0.521 nan 8.300 nan 0.000 0.551 263 M N 0.056 119.814 119.600 0.263 0.000 2.252 263 M HA 0.189 4.662 4.480 -0.011 0.000 0.333 263 M C -1.981 174.411 176.300 0.153 0.000 1.111 263 M CA -1.245 54.153 55.300 0.163 0.000 1.140 263 M CB 0.280 32.925 32.600 0.076 0.000 1.538 263 M HN -0.225 nan 8.290 nan 0.000 0.448 264 P HA -0.068 nan 4.420 nan 0.000 0.218 264 P C -0.275 177.072 177.300 0.078 0.000 1.149 264 P CA 1.639 64.788 63.100 0.082 0.000 0.817 264 P CB 0.143 31.855 31.700 0.019 0.000 0.785 265 K N -1.242 119.184 120.400 0.044 0.000 2.950 265 K HA 0.207 4.521 4.320 -0.011 0.000 0.199 265 K C -2.310 174.272 176.600 -0.031 0.000 1.144 265 K CA -1.420 54.881 56.287 0.024 0.000 0.983 265 K CB 0.519 33.026 32.500 0.012 0.000 1.187 265 K HN -0.134 nan 8.250 nan 0.000 0.595 266 P HA 0.005 nan 4.420 nan 0.000 0.226 266 P C -0.264 176.975 177.300 -0.102 0.000 1.161 266 P CA 0.391 63.429 63.100 -0.105 0.000 0.804 266 P CB 0.667 32.361 31.700 -0.010 0.000 0.829 267 L N -0.007 121.160 121.223 -0.095 0.000 2.313 267 L HA 0.403 4.737 4.340 -0.011 0.000 0.283 267 L C -0.064 176.871 176.870 0.109 0.000 1.013 267 L CA -1.357 53.466 54.840 -0.027 0.000 0.816 267 L CB 1.333 43.359 42.059 -0.055 0.000 1.236 267 L HN -0.165 nan 8.230 nan 0.000 0.419 268 F N 2.996 122.949 119.950 0.005 0.000 2.467 268 F HA 0.503 5.022 4.527 -0.012 0.000 0.362 268 F C 1.087 176.951 175.800 0.108 0.000 1.090 268 F CA -0.007 58.014 58.000 0.034 0.000 1.202 268 F CB 0.890 39.908 39.000 0.030 0.000 1.113 268 F HN 0.693 nan 8.300 nan 0.000 0.541 269 G N 3.682 112.131 108.800 -0.585 0.000 2.160 269 G HA2 -0.212 3.741 3.960 -0.011 0.000 0.244 269 G HA3 -0.212 3.741 3.960 -0.011 0.000 0.244 269 G C -0.563 174.292 174.900 -0.075 0.000 1.022 269 G CA 0.214 45.028 45.100 -0.477 0.000 0.741 269 G HN 0.869 nan 8.290 nan 0.000 0.508 270 D N -1.066 119.351 120.400 0.029 0.000 2.579 270 D HA 0.392 5.025 4.640 -0.011 0.000 0.257 270 D C -0.002 176.364 176.300 0.110 0.000 1.176 270 D CA -0.770 53.315 54.000 0.142 0.000 0.914 270 D CB 1.077 42.097 40.800 0.366 0.000 1.431 270 D HN 0.012 nan 8.370 nan 0.000 0.454 271 N N -0.336 118.448 118.700 0.141 0.000 2.356 271 N HA 0.247 4.981 4.740 -0.011 0.000 0.252 271 N C 0.177 175.800 175.510 0.187 0.000 1.241 271 N CA 0.558 53.669 53.050 0.103 0.000 0.861 271 N CB 0.667 39.179 38.487 0.042 0.000 1.075 271 N HN 0.389 nan 8.380 nan 0.000 0.461 272 G N 1.024 109.883 108.800 0.098 0.000 2.616 272 G HA2 0.312 4.265 3.960 -0.011 0.000 0.268 272 G HA3 0.312 4.265 3.960 -0.011 0.000 0.268 272 G C -0.852 174.124 174.900 0.127 0.000 1.213 272 G CA -0.492 44.682 45.100 0.124 0.000 0.926 272 G HN 0.537 nan 8.290 nan 0.000 0.523 273 S N -0.649 115.131 115.700 0.133 0.000 2.474 273 S HA 0.636 5.099 4.470 -0.011 0.000 0.321 273 S C 0.503 175.139 174.600 0.060 0.000 1.080 273 S CA -0.348 57.900 58.200 0.080 0.000 1.106 273 S CB 1.287 64.564 63.200 0.129 0.000 0.984 273 S HN 0.942 nan 8.310 nan 0.000 0.464 274 G N 1.660 110.457 108.800 -0.005 0.000 2.552 274 G HA2 0.697 4.650 3.960 -0.011 0.000 0.324 274 G HA3 0.697 4.650 3.960 -0.011 0.000 0.324 274 G C -0.976 173.902 174.900 -0.037 0.000 1.217 274 G CA -0.753 44.333 45.100 -0.024 0.000 0.989 274 G HN 0.610 nan 8.290 nan 0.000 0.490 275 M N 1.437 121.044 119.600 0.011 0.000 2.007 275 M HA 0.327 4.801 4.480 -0.011 0.000 0.285 275 M C -1.160 175.220 176.300 0.132 0.000 0.893 275 M CA -0.514 54.831 55.300 0.075 0.000 0.925 275 M CB 0.582 33.293 32.600 0.184 0.000 1.568 275 M HN 0.701 nan 8.290 nan 0.000 0.414 276 H N 2.973 122.101 119.070 0.096 0.000 2.767 276 H HA 0.240 4.789 4.556 -0.011 0.000 0.316 276 H C -0.636 174.754 175.328 0.104 0.000 1.059 276 H CA -0.559 55.520 56.048 0.053 0.000 1.461 276 H CB 0.651 30.434 29.762 0.036 0.000 1.475 276 H HN 0.630 nan 8.280 nan 0.000 0.531 277 C N 5.371 124.793 119.300 0.203 0.000 2.264 277 C HA 0.172 4.625 4.460 -0.011 0.000 0.322 277 C C 0.329 175.342 174.990 0.039 0.000 1.210 277 C CA -0.861 58.281 59.018 0.207 0.000 1.539 277 C CB -0.864 27.083 27.740 0.345 0.000 2.167 277 C HN 0.826 nan 8.230 nan 0.000 0.463 278 H N 2.427 121.504 119.070 0.012 0.000 2.610 278 H HA 0.348 4.897 4.556 -0.011 0.000 0.336 278 H C -0.313 174.841 175.328 -0.290 0.000 1.087 278 H CA 0.303 56.294 56.048 -0.095 0.000 1.405 278 H CB 1.094 30.806 29.762 -0.084 0.000 1.460 278 H HN 0.651 nan 8.280 nan 0.000 0.538 279 Q N 1.351 120.984 119.800 -0.278 0.000 2.345 279 Q HA 0.413 4.746 4.340 -0.011 0.000 0.275 279 Q C -1.141 174.607 176.000 -0.420 0.000 1.063 279 Q CA -0.843 54.613 55.803 -0.578 0.000 0.819 279 Q CB 2.850 31.180 28.738 -0.680 0.000 1.356 279 Q HN 0.790 nan 8.270 nan 0.000 0.418 280 S N 1.303 116.798 115.700 -0.343 0.000 2.550 280 S HA 0.707 5.170 4.470 -0.011 0.000 0.270 280 S C -1.398 173.228 174.600 0.042 0.000 1.145 280 S CA -0.840 57.274 58.200 -0.143 0.000 0.852 280 S CB 0.974 64.214 63.200 0.066 0.000 1.119 280 S HN 0.494 nan 8.310 nan 0.000 0.465 281 L N 1.352 122.622 121.223 0.078 0.000 2.325 281 L HA 0.698 5.032 4.340 -0.011 0.000 0.278 281 L C -1.277 175.786 176.870 0.322 0.000 1.023 281 L CA -0.490 54.460 54.840 0.182 0.000 0.811 281 L CB 1.278 43.388 42.059 0.084 0.000 1.249 281 L HN 0.729 nan 8.230 nan 0.000 0.431 282 W N 2.121 123.440 121.300 0.031 0.000 2.936 282 W HA 0.593 5.246 4.660 -0.011 0.000 0.338 282 W C -0.424 176.120 176.519 0.041 0.000 1.121 282 W CA -0.680 56.708 57.345 0.072 0.000 1.209 282 W CB 1.832 31.413 29.460 0.202 0.000 1.420 282 W HN 0.200 nan 8.180 nan 0.000 0.516 283 K N 2.030 122.549 120.400 0.198 0.000 2.443 283 K HA 0.210 4.523 4.320 -0.011 0.000 0.252 283 K C -0.657 176.022 176.600 0.132 0.000 0.933 283 K CA -0.423 55.943 56.287 0.131 0.000 0.792 283 K CB 1.293 33.827 32.500 0.056 0.000 1.185 283 K HN 0.576 nan 8.250 nan 0.000 0.425 284 D N 3.007 123.483 120.400 0.128 0.000 2.686 284 D HA -0.200 4.434 4.640 -0.011 0.000 0.235 284 D C 0.589 176.981 176.300 0.154 0.000 1.160 284 D CA 1.690 55.757 54.000 0.112 0.000 0.645 284 D CB -1.035 39.805 40.800 0.067 0.000 1.039 284 D HN 1.097 nan 8.370 nan 0.000 0.423 285 G N -1.329 107.622 108.800 0.252 0.000 2.168 285 G HA2 -0.119 3.835 3.960 -0.011 0.000 0.263 285 G HA3 -0.119 3.835 3.960 -0.011 0.000 0.263 285 G C 0.341 175.498 174.900 0.430 0.000 0.977 285 G CA 0.843 46.153 45.100 0.351 0.000 0.659 285 G HN 1.222 nan 8.290 nan 0.000 0.533 286 A N 0.309 123.270 122.820 0.234 0.000 2.365 286 A HA 0.914 5.227 4.320 -0.011 0.000 0.318 286 A C -2.286 174.919 177.584 -0.633 0.000 1.091 286 A CA -1.474 50.480 52.037 -0.138 0.000 0.763 286 A CB 2.218 21.160 19.000 -0.097 0.000 1.248 286 A HN 0.137 nan 8.150 nan 0.000 0.442 287 P HA 0.293 nan 4.420 nan 0.000 0.274 287 P C -0.154 176.761 177.300 -0.642 0.000 1.231 287 P CA -0.075 62.099 63.100 -1.543 0.000 0.790 287 P CB 1.033 31.976 31.700 -1.262 0.000 0.951 288 L N 0.990 121.932 121.223 -0.469 0.000 2.966 288 L HA 0.196 4.529 4.340 -0.011 0.000 0.262 288 L C 1.803 178.584 176.870 -0.149 0.000 1.165 288 L CA 0.131 54.841 54.840 -0.217 0.000 0.978 288 L CB -0.046 41.938 42.059 -0.125 0.000 1.337 288 L HN 0.221 nan 8.230 nan 0.000 0.563 289 M N -0.960 118.545 119.600 -0.159 0.000 2.509 289 M HA 0.117 4.590 4.480 -0.011 0.000 0.250 289 M C 0.364 176.644 176.300 -0.033 0.000 1.132 289 M CA 0.505 55.746 55.300 -0.098 0.000 1.080 289 M CB -0.325 32.214 32.600 -0.103 0.000 1.408 289 M HN 0.012 nan 8.290 nan 0.000 0.484 290 Y N 1.508 121.711 120.300 -0.161 0.000 2.352 290 Y HA 0.412 4.956 4.550 -0.011 0.000 0.326 290 Y C -0.745 175.092 175.900 -0.105 0.000 1.166 290 Y CA -0.626 57.398 58.100 -0.128 0.000 1.182 290 Y CB 0.841 39.220 38.460 -0.134 0.000 1.216 290 Y HN 0.033 nan 8.280 nan 0.000 0.474 291 D N 3.730 123.580 120.400 -0.916 0.000 2.614 291 D HA 0.091 4.724 4.640 -0.011 0.000 0.203 291 D C -0.191 175.606 176.300 -0.838 0.000 1.312 291 D CA -0.287 53.302 54.000 -0.684 0.000 0.889 291 D CB 1.023 41.633 40.800 -0.318 0.000 1.615 291 D HN 0.798 nan 8.370 nan 0.000 0.567 292 E N 0.728 120.492 120.200 -0.728 0.000 2.160 292 E HA -0.186 4.158 4.350 -0.011 0.000 0.195 292 E C 1.704 178.163 176.600 -0.234 0.000 0.991 292 E CA 1.859 58.018 56.400 -0.402 0.000 0.810 292 E CB 0.062 29.686 29.700 -0.126 0.000 0.742 292 E HN 0.625 nan 8.360 nan 0.000 0.466 293 T N -1.170 113.267 114.554 -0.194 0.000 2.985 293 T HA 0.040 4.384 4.350 -0.011 0.000 0.266 293 T C 1.183 175.829 174.700 -0.090 0.000 1.076 293 T CA 0.396 62.430 62.100 -0.110 0.000 1.135 293 T CB -0.218 68.602 68.868 -0.081 0.000 0.890 293 T HN 0.134 nan 8.240 nan 0.000 0.480 294 G N 0.227 108.952 108.800 -0.126 0.000 2.572 294 G HA2 0.399 4.353 3.960 -0.011 0.000 0.261 294 G HA3 0.399 4.353 3.960 -0.011 0.000 0.261 294 G C -0.812 174.076 174.900 -0.019 0.000 1.197 294 G CA -0.899 44.165 45.100 -0.060 0.000 0.870 294 G HN 0.484 nan 8.290 nan 0.000 0.548 295 Y N 1.274 121.554 120.300 -0.032 0.000 2.721 295 Y HA 0.246 4.789 4.550 -0.011 0.000 0.329 295 Y C 1.077 176.987 175.900 0.017 0.000 1.211 295 Y CA 0.595 58.694 58.100 -0.002 0.000 1.512 295 Y CB 0.327 38.803 38.460 0.027 0.000 1.249 295 Y HN 1.386 nan 8.280 nan 0.000 0.549 296 A N 3.986 126.294 122.820 -0.853 0.000 2.826 296 A HA -0.138 4.175 4.320 -0.011 0.000 0.274 296 A C 1.598 179.027 177.584 -0.258 0.000 1.443 296 A CA 1.407 53.060 52.037 -0.640 0.000 0.833 296 A CB -2.366 16.150 19.000 -0.806 0.000 1.023 296 A HN 2.623 nan 8.150 nan 0.000 0.600 297 G N -2.769 105.897 108.800 -0.224 0.000 2.160 297 G HA2 -0.182 3.771 3.960 -0.011 0.000 0.251 297 G HA3 -0.182 3.771 3.960 -0.011 0.000 0.251 297 G C -0.034 174.714 174.900 -0.253 0.000 1.008 297 G CA 0.509 45.455 45.100 -0.257 0.000 0.724 297 G HN 1.491 nan 8.290 nan 0.000 0.514 298 L N 1.690 122.815 121.223 -0.164 0.000 2.275 298 L HA 0.561 4.895 4.340 -0.011 0.000 0.288 298 L C 1.341 178.127 176.870 -0.140 0.000 1.046 298 L CA -0.258 54.515 54.840 -0.112 0.000 0.805 298 L CB 1.561 43.601 42.059 -0.032 0.000 1.193 298 L HN 0.399 nan 8.230 nan 0.000 0.426 299 S N 0.521 116.135 115.700 -0.144 0.000 2.617 299 S HA 0.079 4.542 4.470 -0.011 0.000 0.259 299 S C 0.641 175.151 174.600 -0.149 0.000 1.301 299 S CA -0.573 57.544 58.200 -0.139 0.000 0.984 299 S CB 0.950 64.082 63.200 -0.113 0.000 0.954 299 S HN 0.614 nan 8.310 nan 0.000 0.572 300 D N 1.097 121.406 120.400 -0.152 0.000 2.144 300 D HA -0.042 4.591 4.640 -0.011 0.000 0.199 300 D C 2.009 178.151 176.300 -0.264 0.000 0.984 300 D CA 1.824 55.670 54.000 -0.256 0.000 0.834 300 D CB -0.928 39.793 40.800 -0.130 0.000 0.955 300 D HN 0.732 nan 8.370 nan 0.000 0.465 301 T N 0.349 114.859 114.554 -0.074 0.000 2.777 301 T HA -0.085 4.258 4.350 -0.011 0.000 0.266 301 T C 2.043 176.755 174.700 0.019 0.000 1.040 301 T CA 1.407 63.525 62.100 0.029 0.000 1.141 301 T CB -0.302 68.584 68.868 0.030 0.000 0.868 301 T HN 0.191 nan 8.240 nan 0.000 0.444 302 A N 1.850 124.633 122.820 -0.062 0.000 1.877 302 A HA -0.096 4.217 4.320 -0.011 0.000 0.216 302 A C 2.328 179.859 177.584 -0.089 0.000 1.186 302 A CA 1.815 53.804 52.037 -0.080 0.000 0.620 302 A CB -0.646 18.286 19.000 -0.113 0.000 0.822 302 A HN 0.421 nan 8.150 nan 0.000 0.443 303 R N -1.052 119.343 120.500 -0.176 0.000 2.091 303 R HA -0.197 4.137 4.340 -0.011 0.000 0.238 303 R C 1.993 178.197 176.300 -0.161 0.000 1.136 303 R CA 2.021 57.974 56.100 -0.246 0.000 0.959 303 R CB -0.467 29.673 30.300 -0.266 0.000 0.856 303 R HN 0.785 nan 8.270 nan 0.000 0.437 304 H N -1.944 117.109 119.070 -0.028 0.000 2.423 304 H HA -0.145 4.404 4.556 -0.011 0.000 0.297 304 H C 1.675 177.008 175.328 0.010 0.000 1.075 304 H CA 1.417 57.455 56.048 -0.017 0.000 1.342 304 H CB -0.085 29.674 29.762 -0.004 0.000 1.395 304 H HN 0.290 nan 8.280 nan 0.000 0.530 305 Y N 1.229 121.545 120.300 0.027 0.000 2.128 305 Y HA -0.256 4.287 4.550 -0.011 0.000 0.284 305 Y C 2.221 178.080 175.900 -0.068 0.000 1.154 305 Y CA 1.475 59.568 58.100 -0.011 0.000 1.149 305 Y CB -0.177 38.265 38.460 -0.030 0.000 0.976 305 Y HN 0.081 nan 8.280 nan 0.000 0.505 306 I N -0.256 120.383 120.570 0.114 0.000 2.208 306 I HA -0.321 3.843 4.170 -0.011 0.000 0.245 306 I C 2.688 178.759 176.117 -0.078 0.000 1.097 306 I CA 1.418 62.684 61.300 -0.056 0.000 1.363 306 I CB -1.068 36.729 38.000 -0.339 0.000 1.051 306 I HN 0.396 nan 8.210 nan 0.000 0.413 307 G N 0.610 109.374 108.800 -0.060 0.000 2.469 307 G HA2 -0.248 3.705 3.960 -0.011 0.000 0.219 307 G HA3 -0.248 3.705 3.960 -0.011 0.000 0.219 307 G C 1.702 176.580 174.900 -0.036 0.000 1.150 307 G CA 0.999 46.082 45.100 -0.029 0.000 0.763 307 G HN 0.514 nan 8.290 nan 0.000 0.561 308 G N 0.629 109.400 108.800 -0.049 0.000 2.402 308 G HA2 -0.105 3.849 3.960 -0.011 0.000 0.216 308 G HA3 -0.105 3.849 3.960 -0.011 0.000 0.216 308 G C 1.827 176.678 174.900 -0.082 0.000 1.162 308 G CA 0.702 45.772 45.100 -0.051 0.000 0.777 308 G HN 0.425 nan 8.290 nan 0.000 0.539 309 L N -0.131 121.009 121.223 -0.139 0.000 2.017 309 L HA -0.029 4.304 4.340 -0.011 0.000 0.208 309 L C 2.897 179.685 176.870 -0.136 0.000 1.073 309 L CA 0.784 55.498 54.840 -0.211 0.000 0.745 309 L CB -0.338 41.548 42.059 -0.289 0.000 0.894 309 L HN 0.194 nan 8.230 nan 0.000 0.432 310 L N -1.454 119.735 121.223 -0.056 0.000 2.156 310 L HA -0.196 4.137 4.340 -0.011 0.000 0.208 310 L C 2.600 179.467 176.870 -0.006 0.000 1.095 310 L CA 0.822 55.670 54.840 0.014 0.000 0.770 310 L CB -0.632 41.464 42.059 0.060 0.000 0.914 310 L HN 0.316 nan 8.230 nan 0.000 0.439 311 H N -0.716 118.251 119.070 -0.172 0.000 2.395 311 H HA -0.102 4.447 4.556 -0.011 0.000 0.299 311 H C 2.045 177.145 175.328 -0.380 0.000 1.070 311 H CA 1.553 57.426 56.048 -0.291 0.000 1.356 311 H CB 0.169 29.681 29.762 -0.416 0.000 1.401 311 H HN 0.243 nan 8.280 nan 0.000 0.524 312 H N -0.532 118.338 119.070 -0.332 0.000 2.553 312 H HA 0.303 4.852 4.556 -0.011 0.000 0.265 312 H C 2.138 177.357 175.328 -0.181 0.000 0.964 312 H CA 0.604 56.381 56.048 -0.452 0.000 1.156 312 H CB -0.024 29.235 29.762 -0.838 0.000 1.411 312 H HN 0.515 nan 8.280 nan 0.000 0.558 313 A N 2.352 125.175 122.820 0.004 0.000 1.915 313 A HA -0.176 4.137 4.320 -0.011 0.000 0.220 313 A C -0.138 177.546 177.584 0.167 0.000 1.198 313 A CA 1.708 53.828 52.037 0.138 0.000 0.647 313 A CB -1.409 17.699 19.000 0.180 0.000 0.825 313 A HN 0.296 nan 8.150 nan 0.000 0.456 314 P HA -0.139 nan 4.420 nan 0.000 0.219 314 P C 1.755 179.135 177.300 0.133 0.000 1.146 314 P CA 1.967 65.131 63.100 0.106 0.000 0.808 314 P CB -0.096 31.631 31.700 0.045 0.000 0.779 315 S N -1.923 113.870 115.700 0.154 0.000 2.475 315 S HA 0.025 4.489 4.470 -0.011 0.000 0.224 315 S C 1.784 176.541 174.600 0.262 0.000 1.042 315 S CA 0.014 58.336 58.200 0.203 0.000 0.935 315 S CB -1.324 62.037 63.200 0.268 0.000 0.801 315 S HN -0.046 nan 8.310 nan 0.000 0.509 316 L N 2.156 123.560 121.223 0.302 0.000 2.079 316 L HA 0.143 4.476 4.340 -0.011 0.000 0.210 316 L C 2.136 179.227 176.870 0.369 0.000 1.081 316 L CA 1.585 56.640 54.840 0.359 0.000 0.752 316 L CB -0.739 41.503 42.059 0.306 0.000 0.896 316 L HN 0.382 nan 8.230 nan 0.000 0.433 317 L N -0.707 120.717 121.223 0.334 0.000 2.349 317 L HA -0.170 4.163 4.340 -0.011 0.000 0.220 317 L C 2.498 179.545 176.870 0.295 0.000 1.130 317 L CA 0.826 55.867 54.840 0.335 0.000 0.791 317 L CB -1.136 41.137 42.059 0.355 0.000 0.918 317 L HN 0.391 nan 8.230 nan 0.000 0.444 318 A N -0.344 122.590 122.820 0.191 0.000 2.070 318 A HA -0.138 4.176 4.320 -0.011 0.000 0.220 318 A C 1.848 179.385 177.584 -0.079 0.000 1.159 318 A CA 1.437 53.501 52.037 0.046 0.000 0.656 318 A CB -0.379 18.545 19.000 -0.126 0.000 0.800 318 A HN 0.406 nan 8.150 nan 0.000 0.453 319 F N -1.232 118.852 119.950 0.223 0.000 2.637 319 F HA 0.033 4.554 4.527 -0.011 0.000 0.284 319 F C 2.632 178.559 175.800 0.211 0.000 1.105 319 F CA 1.016 59.105 58.000 0.147 0.000 1.356 319 F CB -0.000 38.959 39.000 -0.068 0.000 1.096 319 F HN 0.228 nan 8.300 nan 0.000 0.616 320 T N -2.786 112.010 114.554 0.403 0.000 3.043 320 T HA 0.060 4.404 4.350 -0.011 0.000 0.263 320 T C 0.469 175.306 174.700 0.228 0.000 1.094 320 T CA 0.728 63.028 62.100 0.334 0.000 1.127 320 T CB -0.387 68.717 68.868 0.395 0.000 0.905 320 T HN 0.027 nan 8.240 nan 0.000 0.490 321 N N 1.916 120.747 118.700 0.220 0.000 2.703 321 N HA 0.310 5.044 4.740 -0.011 0.000 0.283 321 N C -2.601 173.025 175.510 0.194 0.000 1.851 321 N CA -1.224 51.886 53.050 0.101 0.000 0.826 321 N CB 1.854 40.301 38.487 -0.067 0.000 1.239 321 N HN 0.242 nan 8.380 nan 0.000 0.495 322 P HA 0.015 nan 4.420 nan 0.000 0.253 322 P C -0.234 177.184 177.300 0.196 0.000 1.260 322 P CA 0.503 63.773 63.100 0.282 0.000 0.800 322 P CB 0.091 32.035 31.700 0.408 0.000 1.162 323 T N -4.688 109.976 114.554 0.183 0.000 2.942 323 T HA 0.361 4.704 4.350 -0.011 0.000 0.289 323 T C 1.221 176.046 174.700 0.209 0.000 1.044 323 T CA -0.684 61.496 62.100 0.133 0.000 1.023 323 T CB 1.348 70.261 68.868 0.076 0.000 1.123 323 T HN -0.285 nan 8.240 nan 0.000 0.512 324 V N 1.654 121.648 119.914 0.133 0.000 2.287 324 V HA -0.188 3.926 4.120 -0.011 0.000 0.248 324 V C 2.885 179.079 176.094 0.168 0.000 1.053 324 V CA 2.243 64.636 62.300 0.156 0.000 1.027 324 V CB -1.066 30.788 31.823 0.052 0.000 0.646 324 V HN 1.027 nan 8.190 nan 0.000 0.447 325 N N 0.197 118.937 118.700 0.066 0.000 2.272 325 N HA -0.176 4.558 4.740 -0.011 0.000 0.185 325 N C 1.862 177.372 175.510 0.000 0.000 1.014 325 N CA 1.519 54.580 53.050 0.018 0.000 0.870 325 N CB 0.017 38.485 38.487 -0.032 0.000 0.975 325 N HN 0.501 nan 8.380 nan 0.000 0.433 326 S N -0.145 115.533 115.700 -0.038 0.000 2.402 326 S HA -0.151 4.312 4.470 -0.011 0.000 0.233 326 S C 1.102 175.452 174.600 -0.417 0.000 1.030 326 S CA 1.104 59.146 58.200 -0.263 0.000 1.003 326 S CB -0.359 62.567 63.200 -0.456 0.000 0.813 326 S HN 0.498 nan 8.310 nan 0.000 0.477 327 Y N 0.681 121.005 120.300 0.040 0.000 2.490 327 Y HA 0.240 4.783 4.550 -0.011 0.000 0.281 327 Y C 1.896 177.818 175.900 0.037 0.000 1.174 327 Y CA 0.172 58.298 58.100 0.044 0.000 1.295 327 Y CB 0.017 38.503 38.460 0.044 0.000 1.062 327 Y HN 0.014 nan 8.280 nan 0.000 0.522 328 K N 0.000 120.442 120.400 0.070 0.000 2.361 328 K HA 0.032 4.345 4.320 -0.011 0.000 0.196 328 K C 2.076 178.674 176.600 -0.003 0.000 1.039 328 K CA 0.373 56.687 56.287 0.045 0.000 1.001 328 K CB 0.153 32.673 32.500 0.034 0.000 0.795 328 K HN 0.168 nan 8.250 nan 0.000 0.495 329 R N 0.049 120.529 120.500 -0.033 0.000 2.105 329 R HA 0.153 4.487 4.340 -0.011 0.000 0.214 329 R C 0.178 176.456 176.300 -0.037 0.000 1.091 329 R CA 0.425 56.495 56.100 -0.049 0.000 1.007 329 R CB 0.150 30.424 30.300 -0.044 0.000 0.912 329 R HN 0.046 nan 8.270 nan 0.000 0.450 330 L N 3.955 125.155 121.223 -0.038 0.000 2.437 330 L HA 0.185 4.518 4.340 -0.011 0.000 0.243 330 L C -0.631 176.314 176.870 0.126 0.000 1.346 330 L CA -0.586 54.272 54.840 0.030 0.000 1.233 330 L CB 0.583 42.637 42.059 -0.009 0.000 1.436 330 L HN 0.064 nan 8.230 nan 0.000 0.416 331 V N -1.088 118.906 119.914 0.132 0.000 2.394 331 V HA 0.322 4.436 4.120 -0.011 0.000 0.282 331 V C -1.652 174.654 176.094 0.355 0.000 1.031 331 V CA -2.013 60.424 62.300 0.228 0.000 0.881 331 V CB 1.096 33.023 31.823 0.174 0.000 0.982 331 V HN 0.203 nan 8.190 nan 0.000 0.451 332 P HA -0.052 nan 4.420 nan 0.000 0.228 332 P C 0.981 178.332 177.300 0.086 0.000 1.143 332 P CA 1.753 64.948 63.100 0.158 0.000 0.771 332 P CB -0.052 31.718 31.700 0.117 0.000 0.764 333 G N -3.469 105.360 108.800 0.048 0.000 4.683 333 G HA2 0.348 4.301 3.960 -0.011 0.000 0.273 333 G HA3 0.348 4.301 3.960 -0.011 0.000 0.273 333 G C -0.638 173.836 174.900 -0.711 0.000 1.065 333 G CA -0.103 44.783 45.100 -0.356 0.000 0.837 333 G HN 0.103 nan 8.290 nan 0.000 0.526 334 Y N -0.789 119.536 120.300 0.041 0.000 3.286 334 Y HA 0.358 4.902 4.550 -0.011 0.000 0.270 334 Y C 1.245 177.165 175.900 0.033 0.000 2.084 334 Y CA -0.964 57.158 58.100 0.035 0.000 1.003 334 Y CB 0.413 38.895 38.460 0.037 0.000 1.695 334 Y HN -0.027 nan 8.280 nan 0.000 0.495 335 E N 0.833 121.174 120.200 0.236 0.000 2.502 335 E HA 0.200 4.544 4.350 -0.011 0.000 0.194 335 E C 0.154 176.826 176.600 0.119 0.000 1.062 335 E CA 0.381 56.861 56.400 0.133 0.000 0.867 335 E CB -0.142 29.619 29.700 0.101 0.000 0.888 335 E HN 0.466 nan 8.360 nan 0.000 0.510 336 A N 4.203 127.117 122.820 0.156 0.000 2.573 336 A HA 0.004 4.317 4.320 -0.011 0.000 0.250 336 A C -1.809 175.830 177.584 0.091 0.000 1.049 336 A CA -0.733 51.376 52.037 0.120 0.000 0.767 336 A CB -0.288 18.807 19.000 0.159 0.000 0.965 336 A HN -0.042 nan 8.150 nan 0.000 0.514 337 P HA 0.039 nan 4.420 nan 0.000 0.238 337 P C 0.314 177.647 177.300 0.057 0.000 1.679 337 P CA 0.494 63.620 63.100 0.045 0.000 1.080 337 P CB -0.631 31.073 31.700 0.007 0.000 1.961 338 I N -2.855 117.766 120.570 0.086 0.000 4.288 338 I HA 0.273 4.436 4.170 -0.011 0.000 0.331 338 I C 0.180 176.364 176.117 0.112 0.000 1.322 338 I CA -0.352 61.012 61.300 0.107 0.000 1.149 338 I CB -0.158 37.913 38.000 0.119 0.000 1.112 338 I HN -0.172 nan 8.210 nan 0.000 0.403 339 N N 3.432 122.192 118.700 0.100 0.000 2.420 339 N HA 0.284 5.017 4.740 -0.011 0.000 0.262 339 N C -0.094 175.486 175.510 0.117 0.000 1.144 339 N CA 0.012 53.119 53.050 0.095 0.000 0.952 339 N CB 1.874 40.406 38.487 0.074 0.000 1.081 339 N HN 0.331 nan 8.380 nan 0.000 0.480 340 L N 2.954 124.247 121.223 0.116 0.000 2.697 340 L HA 0.063 4.397 4.340 -0.011 0.000 0.239 340 L C 0.267 177.216 176.870 0.131 0.000 1.430 340 L CA -0.298 54.623 54.840 0.134 0.000 1.193 340 L CB -0.845 41.281 42.059 0.111 0.000 1.516 340 L HN 0.255 nan 8.230 nan 0.000 0.439 341 V N -2.588 117.413 119.914 0.144 0.000 3.102 341 V HA 0.576 4.689 4.120 -0.011 0.000 0.312 341 V C -0.647 175.585 176.094 0.231 0.000 1.135 341 V CA -1.117 61.275 62.300 0.153 0.000 1.022 341 V CB 1.680 33.540 31.823 0.062 0.000 1.056 341 V HN 0.287 nan 8.190 nan 0.000 0.436 342 Y N 0.243 120.582 120.300 0.064 0.000 2.457 342 Y HA 0.919 5.463 4.550 -0.011 0.000 0.333 342 Y C 0.067 176.023 175.900 0.093 0.000 1.119 342 Y CA -0.213 57.940 58.100 0.087 0.000 1.143 342 Y CB 1.919 40.438 38.460 0.098 0.000 1.230 342 Y HN 1.006 nan 8.280 nan 0.000 0.469 343 S N 0.840 116.599 115.700 0.098 0.000 2.615 343 S HA 0.230 4.693 4.470 -0.011 0.000 0.269 343 S C -0.499 174.166 174.600 0.110 0.000 1.161 343 S CA -0.671 57.550 58.200 0.036 0.000 0.817 343 S CB 2.162 65.375 63.200 0.021 0.000 1.131 343 S HN 0.930 nan 8.310 nan 0.000 0.467 344 Q N -0.375 119.483 119.800 0.096 0.000 2.322 344 Q HA 0.388 4.722 4.340 -0.011 0.000 0.250 344 Q C 1.465 177.490 176.000 0.040 0.000 0.853 344 Q CA -0.030 55.810 55.803 0.061 0.000 0.951 344 Q CB 0.285 29.040 28.738 0.028 0.000 1.114 344 Q HN 0.649 nan 8.270 nan 0.000 0.523 345 R N -0.851 119.674 120.500 0.042 0.000 2.383 345 R HA 0.180 4.513 4.340 -0.011 0.000 0.205 345 R C 0.153 176.471 176.300 0.030 0.000 0.875 345 R CA -0.161 55.959 56.100 0.033 0.000 1.039 345 R CB 0.426 30.745 30.300 0.032 0.000 1.267 345 R HN -0.060 nan 8.270 nan 0.000 0.635 346 N N 2.764 121.481 118.700 0.029 0.000 2.402 346 N HA -0.020 4.713 4.740 -0.011 0.000 0.259 346 N C -0.292 175.233 175.510 0.026 0.000 1.167 346 N CA 0.285 53.350 53.050 0.026 0.000 0.949 346 N CB 0.620 39.120 38.487 0.022 0.000 1.212 346 N HN 0.046 nan 8.380 nan 0.000 0.493 347 R N 2.408 122.923 120.500 0.025 0.000 4.779 347 R HA 0.046 4.380 4.340 -0.011 0.000 0.217 347 R C 0.345 176.660 176.300 0.026 0.000 1.934 347 R CA 0.085 56.194 56.100 0.016 0.000 1.623 347 R CB -0.340 29.976 30.300 0.026 0.000 1.364 347 R HN 0.456 nan 8.270 nan 0.000 0.799 348 S N -1.499 114.219 115.700 0.031 0.000 2.760 348 S HA 0.256 4.720 4.470 -0.011 0.000 0.263 348 S C -0.419 174.213 174.600 0.053 0.000 1.007 348 S CA -0.056 58.171 58.200 0.045 0.000 1.358 348 S CB 0.582 63.810 63.200 0.048 0.000 1.228 348 S HN 0.367 nan 8.310 nan 0.000 0.684 349 A N 0.553 123.405 122.820 0.052 0.000 2.303 349 A HA 0.580 4.894 4.320 -0.011 0.000 0.317 349 A C 1.464 179.108 177.584 0.099 0.000 1.149 349 A CA -0.294 51.792 52.037 0.082 0.000 0.822 349 A CB 0.202 19.255 19.000 0.088 0.000 1.131 349 A HN 0.512 nan 8.150 nan 0.000 0.493 350 C N 0.802 120.196 119.300 0.156 0.000 2.398 350 C HA -0.023 4.431 4.460 -0.011 0.000 0.276 350 C C 1.129 176.310 174.990 0.318 0.000 1.222 350 C CA 0.792 59.952 59.018 0.236 0.000 1.746 350 C CB -0.915 27.065 27.740 0.401 0.000 2.039 350 C HN 0.529 nan 8.230 nan 0.000 0.470 351 V N 1.312 121.404 119.914 0.297 0.000 2.384 351 V HA 0.415 4.528 4.120 -0.011 0.000 0.287 351 V C 0.001 176.210 176.094 0.192 0.000 1.020 351 V CA -0.273 62.191 62.300 0.272 0.000 0.850 351 V CB 1.204 33.177 31.823 0.250 0.000 0.987 351 V HN 0.338 nan 8.190 nan 0.000 0.436 352 R N 4.286 124.849 120.500 0.105 0.000 2.589 352 R HA 0.616 4.949 4.340 -0.011 0.000 0.293 352 R C -1.282 175.055 176.300 0.062 0.000 0.963 352 R CA -0.847 55.294 56.100 0.069 0.000 0.905 352 R CB 1.646 31.939 30.300 -0.012 0.000 1.144 352 R HN 0.514 nan 8.270 nan 0.000 0.459 353 I N 5.884 126.506 120.570 0.087 0.000 2.337 353 I HA 0.271 4.435 4.170 -0.011 0.000 0.285 353 I C -2.074 174.062 176.117 0.033 0.000 1.041 353 I CA -2.967 58.370 61.300 0.060 0.000 1.199 353 I CB 0.750 38.798 38.000 0.080 0.000 1.370 353 I HN 0.342 nan 8.210 nan 0.000 0.470 354 P HA 0.155 nan 4.420 nan 0.000 0.266 354 P C -0.062 177.254 177.300 0.026 0.000 1.195 354 P CA 0.005 63.133 63.100 0.047 0.000 0.768 354 P CB 0.906 32.664 31.700 0.096 0.000 0.838 355 I N 2.829 123.411 120.570 0.019 0.000 2.379 355 I HA 0.080 4.243 4.170 -0.011 0.000 0.290 355 I C 1.322 177.443 176.117 0.006 0.000 1.063 355 I CA 0.365 61.668 61.300 0.005 0.000 1.351 355 I CB 0.318 38.318 38.000 0.000 0.000 1.410 355 I HN 0.417 nan 8.210 nan 0.000 0.505 356 T N 1.133 115.688 114.554 0.001 0.000 3.111 356 T HA 0.442 4.785 4.350 -0.011 0.000 0.284 356 T C 0.889 175.576 174.700 -0.021 0.000 0.983 356 T CA -0.002 62.092 62.100 -0.011 0.000 0.900 356 T CB 0.425 69.284 68.868 -0.015 0.000 1.132 356 T HN 0.910 nan 8.240 nan 0.000 0.531 357 G N 2.542 111.339 108.800 -0.004 0.000 2.547 357 G HA2 -0.326 3.627 3.960 -0.011 0.000 0.271 357 G HA3 -0.326 3.627 3.960 -0.011 0.000 0.271 357 G C 0.938 175.847 174.900 0.014 0.000 1.209 357 G CA 0.820 45.920 45.100 -0.000 0.000 0.959 357 G HN 1.333 nan 8.290 nan 0.000 0.563 358 S N -0.056 115.630 115.700 -0.024 0.000 2.540 358 S HA 0.244 4.707 4.470 -0.011 0.000 0.218 358 S C 0.692 175.089 174.600 -0.339 0.000 0.977 358 S CA 0.925 59.094 58.200 -0.052 0.000 0.918 358 S CB 0.195 63.416 63.200 0.035 0.000 0.806 358 S HN 1.055 nan 8.310 nan 0.000 0.496 359 N N 4.216 122.748 118.700 -0.279 0.000 2.416 359 N HA 0.176 4.909 4.740 -0.011 0.000 0.271 359 N C -1.238 173.965 175.510 -0.513 0.000 1.245 359 N CA -1.887 50.976 53.050 -0.311 0.000 0.940 359 N CB 1.014 39.406 38.487 -0.158 0.000 1.175 359 N HN 0.119 nan 8.380 nan 0.000 0.483 360 P HA -0.143 nan 4.420 nan 0.000 0.218 360 P C 0.554 177.650 177.300 -0.340 0.000 1.149 360 P CA 1.323 63.940 63.100 -0.804 0.000 0.817 360 P CB 0.374 31.744 31.700 -0.549 0.000 0.785 361 K N 0.167 120.449 120.400 -0.197 0.000 2.097 361 K HA -0.031 4.282 4.320 -0.011 0.000 0.206 361 K C 2.218 178.870 176.600 0.088 0.000 1.049 361 K CA 1.484 57.784 56.287 0.021 0.000 0.933 361 K CB -0.514 32.084 32.500 0.164 0.000 0.717 361 K HN 0.063 nan 8.250 nan 0.000 0.442 362 A N 1.561 124.367 122.820 -0.023 0.000 2.167 362 A HA -0.047 4.266 4.320 -0.011 0.000 0.214 362 A C 0.903 178.473 177.584 -0.024 0.000 1.151 362 A CA 0.299 52.323 52.037 -0.022 0.000 0.735 362 A CB -0.074 18.901 19.000 -0.041 0.000 0.802 362 A HN 0.009 nan 8.150 nan 0.000 0.467 363 K N 1.619 122.003 120.400 -0.027 0.000 2.447 363 K HA 0.204 4.518 4.320 -0.011 0.000 0.281 363 K C 0.336 176.930 176.600 -0.011 0.000 1.031 363 K CA 0.364 56.658 56.287 0.012 0.000 1.019 363 K CB 0.010 32.570 32.500 0.100 0.000 0.918 363 K HN 0.675 nan 8.250 nan 0.000 0.476 364 R N 2.284 122.770 120.500 -0.023 0.000 2.741 364 R HA 0.505 4.838 4.340 -0.011 0.000 0.274 364 R C -1.530 174.731 176.300 -0.064 0.000 1.029 364 R CA -1.124 54.937 56.100 -0.065 0.000 0.880 364 R CB 0.180 30.445 30.300 -0.059 0.000 1.264 364 R HN 0.303 nan 8.270 nan 0.000 0.465 365 L N -1.853 119.298 121.223 -0.120 0.000 2.362 365 L HA 0.651 4.984 4.340 -0.011 0.000 0.271 365 L C -0.512 176.297 176.870 -0.103 0.000 1.002 365 L CA -0.659 54.129 54.840 -0.087 0.000 0.818 365 L CB 2.001 44.000 42.059 -0.100 0.000 1.298 365 L HN 0.786 nan 8.230 nan 0.000 0.420 366 E N 2.307 122.446 120.200 -0.101 0.000 2.114 366 E HA 0.295 4.638 4.350 -0.011 0.000 0.266 366 E C -1.651 174.959 176.600 0.016 0.000 0.896 366 E CA -0.751 55.513 56.400 -0.227 0.000 0.750 366 E CB 0.904 30.333 29.700 -0.450 0.000 1.121 366 E HN 0.605 nan 8.360 nan 0.000 0.413 367 F N 4.636 124.540 119.950 -0.077 0.000 2.444 367 F HA 0.268 4.788 4.527 -0.011 0.000 0.360 367 F C 0.786 176.613 175.800 0.045 0.000 1.106 367 F CA -0.499 57.520 58.000 0.031 0.000 1.170 367 F CB 0.624 39.697 39.000 0.122 0.000 1.113 367 F HN 0.565 nan 8.300 nan 0.000 0.521 368 R N 1.888 122.277 120.500 -0.184 0.000 2.237 368 R HA 0.031 4.364 4.340 -0.011 0.000 0.195 368 R C 2.009 178.214 176.300 -0.158 0.000 0.956 368 R CA 0.712 56.710 56.100 -0.170 0.000 1.029 368 R CB 0.163 30.324 30.300 -0.232 0.000 0.972 368 R HN 0.560 nan 8.270 nan 0.000 0.493 369 S N 1.278 116.680 115.700 -0.496 0.000 2.382 369 S HA -0.012 4.451 4.470 -0.011 0.000 0.228 369 S C -1.773 172.686 174.600 -0.236 0.000 1.027 369 S CA 0.708 58.683 58.200 -0.374 0.000 0.991 369 S CB -0.792 62.120 63.200 -0.481 0.000 0.823 369 S HN 0.188 nan 8.310 nan 0.000 0.469 370 P HA 0.194 nan 4.420 nan 0.000 0.270 370 P C -0.521 176.802 177.300 0.039 0.000 1.227 370 P CA 0.064 63.152 63.100 -0.020 0.000 0.788 370 P CB 0.364 32.130 31.700 0.111 0.000 0.926 371 D N -2.351 118.096 120.400 0.077 0.000 2.714 371 D HA 0.316 4.949 4.640 -0.011 0.000 0.278 371 D C -0.285 176.104 176.300 0.148 0.000 1.102 371 D CA -0.663 53.395 54.000 0.097 0.000 1.108 371 D CB 0.085 40.920 40.800 0.057 0.000 1.444 371 D HN -0.022 nan 8.370 nan 0.000 0.568 372 S N -1.131 114.684 115.700 0.192 0.000 2.614 372 S HA 0.075 4.538 4.470 -0.011 0.000 0.230 372 S C 1.197 175.890 174.600 0.155 0.000 0.952 372 S CA 0.105 58.426 58.200 0.202 0.000 0.949 372 S CB -0.461 62.958 63.200 0.365 0.000 0.786 372 S HN 0.526 nan 8.310 nan 0.000 0.478 373 S N 0.465 116.253 115.700 0.146 0.000 2.593 373 S HA 0.277 4.741 4.470 -0.011 0.000 0.217 373 S C 1.096 175.773 174.600 0.128 0.000 0.966 373 S CA 0.256 58.534 58.200 0.131 0.000 0.914 373 S CB 0.244 63.510 63.200 0.110 0.000 0.776 373 S HN 0.464 nan 8.310 nan 0.000 0.523 374 G N 1.183 110.068 108.800 0.142 0.000 3.267 374 G HA2 0.386 4.340 3.960 -0.011 0.000 0.200 374 G HA3 0.386 4.340 3.960 -0.011 0.000 0.200 374 G C -0.966 174.024 174.900 0.151 0.000 1.603 374 G CA -0.489 44.730 45.100 0.198 0.000 0.753 374 G HN 0.345 nan 8.290 nan 0.000 0.755 375 N N 0.999 119.803 118.700 0.173 0.000 2.504 375 N HA 0.348 5.082 4.740 -0.011 0.000 0.280 375 N C -1.943 173.501 175.510 -0.110 0.000 1.052 375 N CA -1.797 51.304 53.050 0.085 0.000 0.887 375 N CB 2.849 41.468 38.487 0.220 0.000 1.323 375 N HN -0.044 nan 8.380 nan 0.000 0.509 376 P HA -0.069 nan 4.420 nan 0.000 0.219 376 P C 0.868 177.621 177.300 -0.911 0.000 1.150 376 P CA 1.016 63.600 63.100 -0.860 0.000 0.814 376 P CB 0.247 31.343 31.700 -1.007 0.000 0.787 377 Y N 0.355 120.420 120.300 -0.392 0.000 2.128 377 Y HA -0.142 4.401 4.550 -0.011 0.000 0.284 377 Y C 2.687 178.434 175.900 -0.254 0.000 1.154 377 Y CA 1.138 59.071 58.100 -0.279 0.000 1.149 377 Y CB -1.622 36.725 38.460 -0.188 0.000 0.976 377 Y HN -0.183 nan 8.280 nan 0.000 0.505 378 L N -1.057 120.124 121.223 -0.070 0.000 2.072 378 L HA -0.119 4.214 4.340 -0.011 0.000 0.205 378 L C 2.675 179.491 176.870 -0.091 0.000 1.079 378 L CA 0.892 55.637 54.840 -0.159 0.000 0.752 378 L CB -0.915 41.013 42.059 -0.219 0.000 0.906 378 L HN 0.215 nan 8.230 nan 0.000 0.436 379 A N 0.377 123.184 122.820 -0.022 0.000 1.877 379 A HA -0.191 4.122 4.320 -0.011 0.000 0.216 379 A C 2.056 179.799 177.584 0.265 0.000 1.186 379 A CA 1.459 53.585 52.037 0.148 0.000 0.620 379 A CB -0.661 18.435 19.000 0.161 0.000 0.822 379 A HN 0.261 nan 8.150 nan 0.000 0.443 380 F N 0.948 120.837 119.950 -0.103 0.000 2.113 380 F HA -0.094 4.427 4.527 -0.011 0.000 0.297 380 F C 2.866 178.493 175.800 -0.288 0.000 1.103 380 F CA 0.858 58.604 58.000 -0.423 0.000 1.248 380 F CB -1.389 37.108 39.000 -0.839 0.000 0.999 380 F HN 0.159 nan 8.300 nan 0.000 0.475 381 S N 0.451 116.174 115.700 0.038 0.000 2.359 381 S HA -0.235 4.228 4.470 -0.011 0.000 0.223 381 S C 2.388 177.096 174.600 0.181 0.000 1.039 381 S CA 1.389 59.638 58.200 0.082 0.000 1.042 381 S CB -0.840 62.350 63.200 -0.017 0.000 0.915 381 S HN 0.367 nan 8.310 nan 0.000 0.439 382 A N 1.240 124.140 122.820 0.134 0.000 1.933 382 A HA -0.052 4.261 4.320 -0.011 0.000 0.218 382 A C 2.168 179.840 177.584 0.147 0.000 1.175 382 A CA 1.490 53.515 52.037 -0.021 0.000 0.628 382 A CB -0.608 18.277 19.000 -0.191 0.000 0.814 382 A HN 0.472 nan 8.150 nan 0.000 0.444 383 M N -1.371 118.379 119.600 0.250 0.000 2.086 383 M HA -0.132 4.341 4.480 -0.011 0.000 0.261 383 M C 2.218 178.673 176.300 0.259 0.000 1.067 383 M CA 1.578 57.054 55.300 0.293 0.000 1.116 383 M CB -0.393 32.512 32.600 0.509 0.000 1.348 383 M HN 0.485 nan 8.290 nan 0.000 0.407 384 L N 0.499 121.950 121.223 0.380 0.000 2.017 384 L HA -0.206 4.127 4.340 -0.011 0.000 0.208 384 L C 2.301 179.252 176.870 0.135 0.000 1.073 384 L CA 1.815 56.862 54.840 0.345 0.000 0.745 384 L CB -0.456 41.851 42.059 0.414 0.000 0.894 384 L HN 0.249 nan 8.230 nan 0.000 0.432 385 M N -0.508 119.182 119.600 0.149 0.000 2.149 385 M HA -0.148 4.326 4.480 -0.011 0.000 0.261 385 M C 2.441 178.827 176.300 0.143 0.000 1.064 385 M CA 1.787 57.166 55.300 0.131 0.000 1.102 385 M CB -1.915 30.706 32.600 0.034 0.000 1.369 385 M HN 0.450 nan 8.290 nan 0.000 0.408 386 A N 0.378 123.266 122.820 0.113 0.000 1.877 386 A HA -0.012 4.301 4.320 -0.011 0.000 0.216 386 A C 2.491 179.948 177.584 -0.211 0.000 1.186 386 A CA 2.053 54.045 52.037 -0.075 0.000 0.620 386 A CB -1.487 17.454 19.000 -0.099 0.000 0.822 386 A HN 0.504 nan 8.150 nan 0.000 0.443 387 G N -0.255 108.222 108.800 -0.539 0.000 2.418 387 G HA2 -0.160 3.794 3.960 -0.011 0.000 0.217 387 G HA3 -0.160 3.794 3.960 -0.011 0.000 0.217 387 G C 1.553 176.161 174.900 -0.486 0.000 1.158 387 G CA 1.030 45.424 45.100 -1.177 0.000 0.771 387 G HN 0.425 nan 8.290 nan 0.000 0.545 388 L N 0.241 121.348 121.223 -0.193 0.000 2.056 388 L HA -0.052 4.282 4.340 -0.011 0.000 0.207 388 L C 2.517 179.421 176.870 0.058 0.000 1.078 388 L CA 1.562 56.420 54.840 0.030 0.000 0.749 388 L CB -0.430 41.738 42.059 0.181 0.000 0.901 388 L HN 0.238 nan 8.230 nan 0.000 0.433 389 D N 0.056 120.495 120.400 0.066 0.000 2.144 389 D HA -0.144 4.489 4.640 -0.011 0.000 0.199 389 D C 2.149 178.478 176.300 0.049 0.000 0.984 389 D CA 1.267 55.324 54.000 0.095 0.000 0.834 389 D CB 0.032 40.919 40.800 0.145 0.000 0.955 389 D HN 0.216 nan 8.370 nan 0.000 0.465 390 G N 0.112 108.915 108.800 0.004 0.000 2.422 390 G HA2 -0.198 3.755 3.960 -0.011 0.000 0.218 390 G HA3 -0.198 3.755 3.960 -0.011 0.000 0.218 390 G C 1.679 176.571 174.900 -0.013 0.000 1.146 390 G CA 0.739 45.828 45.100 -0.018 0.000 0.769 390 G HN 0.336 nan 8.290 nan 0.000 0.547 391 I N 0.179 120.761 120.570 0.020 0.000 2.193 391 I HA -0.085 4.079 4.170 -0.011 0.000 0.240 391 I C 2.776 178.866 176.117 -0.044 0.000 1.084 391 I CA 1.059 62.382 61.300 0.038 0.000 1.365 391 I CB -0.171 37.888 38.000 0.099 0.000 1.064 391 I HN 0.022 nan 8.210 nan 0.000 0.410 392 K N 0.658 121.052 120.400 -0.010 0.000 2.074 392 K HA -0.160 4.154 4.320 -0.011 0.000 0.209 392 K C 1.150 177.715 176.600 -0.058 0.000 1.048 392 K CA 1.343 57.620 56.287 -0.016 0.000 0.926 392 K CB -0.256 32.263 32.500 0.030 0.000 0.713 392 K HN 0.379 nan 8.250 nan 0.000 0.444 393 N N 0.915 119.570 118.700 -0.075 0.000 2.276 393 N HA 0.028 4.761 4.740 -0.011 0.000 0.212 393 N C -0.722 174.668 175.510 -0.200 0.000 1.127 393 N CA 0.121 53.108 53.050 -0.106 0.000 0.834 393 N CB 0.669 39.113 38.487 -0.071 0.000 1.014 393 N HN 0.076 nan 8.380 nan 0.000 0.491 394 K N 0.905 121.101 120.400 -0.340 0.000 3.078 394 K HA -0.174 4.139 4.320 -0.011 0.000 0.261 394 K C -0.311 176.021 176.600 -0.447 0.000 0.947 394 K CA 0.417 56.251 56.287 -0.755 0.000 0.702 394 K CB -1.467 30.670 32.500 -0.605 0.000 1.318 394 K HN 0.374 nan 8.250 nan 0.000 0.473 395 I N 1.863 122.299 120.570 -0.223 0.000 2.598 395 I HA -0.054 4.110 4.170 -0.011 0.000 0.284 395 I C 0.973 177.116 176.117 0.043 0.000 1.140 395 I CA 0.303 61.538 61.300 -0.109 0.000 1.420 395 I CB 0.349 38.261 38.000 -0.147 0.000 1.387 395 I HN 0.078 nan 8.210 nan 0.000 0.553 396 E N 8.606 128.820 120.200 0.023 0.000 2.167 396 E HA 0.322 4.666 4.350 -0.011 0.000 0.284 396 E C -2.050 174.568 176.600 0.030 0.000 1.016 396 E CA -1.749 54.692 56.400 0.068 0.000 0.817 396 E CB 0.859 30.592 29.700 0.054 0.000 1.080 396 E HN 0.360 nan 8.360 nan 0.000 0.397 397 P HA 0.109 nan 4.420 nan 0.000 0.276 397 P C -0.174 177.194 177.300 0.114 0.000 1.244 397 P CA -0.414 62.727 63.100 0.070 0.000 0.801 397 P CB 0.966 32.692 31.700 0.044 0.000 1.006 398 Q N 0.075 119.941 119.800 0.111 0.000 2.469 398 Q HA 0.220 4.553 4.340 -0.011 0.000 0.279 398 Q C 0.412 176.463 176.000 0.086 0.000 1.097 398 Q CA -0.087 55.763 55.803 0.079 0.000 0.951 398 Q CB 0.105 28.880 28.738 0.061 0.000 1.297 398 Q HN 0.586 nan 8.270 nan 0.000 0.465 399 A N 3.712 126.529 122.820 -0.006 0.000 2.567 399 A HA 0.150 4.463 4.320 -0.011 0.000 0.240 399 A C -1.941 175.507 177.584 -0.227 0.000 1.053 399 A CA -1.030 50.943 52.037 -0.107 0.000 0.755 399 A CB -0.515 18.416 19.000 -0.114 0.000 0.978 399 A HN 0.438 nan 8.150 nan 0.000 0.507 400 P HA 0.224 nan 4.420 nan 0.000 0.268 400 P C -0.766 176.294 177.300 -0.401 0.000 1.208 400 P CA -0.037 62.620 63.100 -0.738 0.000 0.777 400 P CB 0.593 31.522 31.700 -1.284 0.000 0.875 401 V N 2.340 122.094 119.914 -0.267 0.000 2.376 401 V HA 0.145 4.259 4.120 -0.011 0.000 0.287 401 V C 0.466 176.511 176.094 -0.082 0.000 1.015 401 V CA -0.062 62.155 62.300 -0.138 0.000 0.834 401 V CB 1.285 33.062 31.823 -0.077 0.000 1.001 401 V HN 0.416 nan 8.190 nan 0.000 0.428 402 D N 2.200 122.566 120.400 -0.056 0.000 2.366 402 D HA 0.129 4.762 4.640 -0.011 0.000 0.205 402 D C 0.692 176.992 176.300 0.001 0.000 1.022 402 D CA 0.610 54.608 54.000 -0.004 0.000 0.868 402 D CB 0.551 41.368 40.800 0.028 0.000 0.953 402 D HN 0.484 nan 8.370 nan 0.000 0.514 403 K N 1.048 121.442 120.400 -0.010 0.000 2.098 403 K HA 0.193 4.506 4.320 -0.011 0.000 0.261 403 K C -0.069 176.531 176.600 -0.000 0.000 0.987 403 K CA -0.791 55.494 56.287 -0.003 0.000 0.916 403 K CB 1.224 33.720 32.500 -0.008 0.000 1.039 403 K HN -0.160 nan 8.250 nan 0.000 0.455 414 A N 0.177 123.001 122.820 0.008 0.000 2.235 414 A HA 0.311 4.625 4.320 -0.011 0.000 0.208 414 A C 1.982 179.574 177.584 0.012 0.000 1.172 414 A CA 1.986 54.030 52.037 0.011 0.000 0.786 414 A CB -0.584 18.422 19.000 0.009 0.000 0.804 414 A HN 0.887 nan 8.150 nan 0.000 0.479 415 S N -0.410 115.295 115.700 0.010 0.000 2.383 415 S HA 0.050 4.513 4.470 -0.011 0.000 0.227 415 S C 0.701 175.310 174.600 0.014 0.000 1.026 415 S CA 0.386 58.592 58.200 0.009 0.000 0.981 415 S CB -0.350 62.852 63.200 0.003 0.000 0.818 415 S HN 0.484 nan 8.310 nan 0.000 0.472 416 I N 3.644 124.225 120.570 0.018 0.000 2.325 416 I HA 0.274 4.438 4.170 -0.011 0.000 0.291 416 I C -2.088 174.051 176.117 0.037 0.000 1.019 416 I CA -2.277 59.039 61.300 0.027 0.000 1.302 416 I CB 1.179 39.195 38.000 0.027 0.000 1.401 416 I HN 0.173 nan 8.210 nan 0.000 0.485 417 P HA 0.136 nan 4.420 nan 0.000 0.272 417 P C -1.168 176.170 177.300 0.064 0.000 1.223 417 P CA -0.396 62.734 63.100 0.049 0.000 0.784 417 P CB 0.766 32.495 31.700 0.050 0.000 0.923 418 Q N 0.306 120.146 119.800 0.066 0.000 2.297 418 Q HA 0.348 4.682 4.340 -0.011 0.000 0.268 418 Q C 0.140 176.197 176.000 0.096 0.000 1.045 418 Q CA -0.555 55.298 55.803 0.082 0.000 0.861 418 Q CB 1.371 30.156 28.738 0.078 0.000 1.344 418 Q HN 0.510 nan 8.270 nan 0.000 0.452 419 T N -1.039 113.588 114.554 0.122 0.000 2.918 419 T HA 0.333 4.677 4.350 -0.011 0.000 0.302 419 T C -2.246 172.535 174.700 0.135 0.000 1.045 419 T CA -1.278 60.909 62.100 0.146 0.000 1.114 419 T CB 0.050 69.033 68.868 0.190 0.000 0.965 419 T HN 0.211 nan 8.240 nan 0.000 0.540 420 P HA 0.153 nan 4.420 nan 0.000 0.270 420 P C 1.032 178.386 177.300 0.090 0.000 1.227 420 P CA -0.337 62.802 63.100 0.066 0.000 0.788 420 P CB 0.314 32.023 31.700 0.014 0.000 0.926 421 T N -3.377 111.197 114.554 0.034 0.000 3.054 421 T HA 0.167 4.510 4.350 -0.011 0.000 0.255 421 T C 0.327 175.009 174.700 -0.030 0.000 1.035 421 T CA 0.018 62.176 62.100 0.097 0.000 0.941 421 T CB -0.043 68.884 68.868 0.099 0.000 1.026 421 T HN 0.230 nan 8.240 nan 0.000 0.533 422 Q N 0.251 119.857 119.800 -0.322 0.000 2.389 422 Q HA 0.442 4.776 4.340 -0.011 0.000 0.277 422 Q C 0.333 175.840 176.000 -0.821 0.000 1.082 422 Q CA -0.722 54.812 55.803 -0.448 0.000 0.810 422 Q CB 2.487 31.111 28.738 -0.189 0.000 1.374 422 Q HN 0.121 nan 8.270 nan 0.000 0.422 423 L N 2.358 123.126 121.223 -0.758 0.000 2.079 423 L HA -0.236 4.097 4.340 -0.011 0.000 0.210 423 L C 2.014 178.747 176.870 -0.229 0.000 1.081 423 L CA 2.769 57.333 54.840 -0.461 0.000 0.752 423 L CB -0.598 41.410 42.059 -0.085 0.000 0.896 423 L HN 0.816 nan 8.230 nan 0.000 0.433 424 S N -1.606 113.992 115.700 -0.171 0.000 2.382 424 S HA -0.194 4.270 4.470 -0.011 0.000 0.228 424 S C 1.735 176.282 174.600 -0.089 0.000 1.027 424 S CA 1.161 59.301 58.200 -0.100 0.000 0.991 424 S CB -0.808 62.348 63.200 -0.074 0.000 0.823 424 S HN 0.515 nan 8.310 nan 0.000 0.469 425 D N 1.786 122.114 120.400 -0.120 0.000 2.117 425 D HA -0.083 4.550 4.640 -0.011 0.000 0.197 425 D C 2.333 178.598 176.300 -0.058 0.000 0.987 425 D CA 1.646 55.598 54.000 -0.081 0.000 0.829 425 D CB -0.676 40.074 40.800 -0.085 0.000 0.961 425 D HN 0.534 nan 8.370 nan 0.000 0.460 426 V N -0.604 119.254 119.914 -0.094 0.000 2.667 426 V HA -0.120 3.993 4.120 -0.011 0.000 0.252 426 V C 2.118 178.224 176.094 0.020 0.000 1.065 426 V CA 0.826 63.121 62.300 -0.009 0.000 1.083 426 V CB -0.420 31.430 31.823 0.044 0.000 0.692 426 V HN 0.011 nan 8.190 nan 0.000 0.468 427 I N 1.230 121.797 120.570 -0.006 0.000 2.315 427 I HA -0.117 4.047 4.170 -0.011 0.000 0.248 427 I C 2.360 178.493 176.117 0.027 0.000 1.117 427 I CA 1.729 63.039 61.300 0.016 0.000 1.404 427 I CB -1.306 36.691 38.000 -0.004 0.000 1.071 427 I HN 0.350 nan 8.210 nan 0.000 0.419 428 D N 0.838 121.246 120.400 0.013 0.000 2.097 428 D HA -0.158 4.475 4.640 -0.011 0.000 0.195 428 D C 2.272 178.603 176.300 0.051 0.000 0.989 428 D CA 0.985 55.001 54.000 0.026 0.000 0.827 428 D CB -0.201 40.605 40.800 0.011 0.000 0.966 428 D HN 0.211 nan 8.370 nan 0.000 0.456 429 R N 0.266 120.796 120.500 0.050 0.000 2.120 429 R HA -0.066 4.268 4.340 -0.011 0.000 0.234 429 R C 2.327 178.696 176.300 0.115 0.000 1.123 429 R CA 0.226 56.368 56.100 0.071 0.000 0.975 429 R CB -0.978 29.358 30.300 0.060 0.000 0.866 429 R HN 0.255 nan 8.270 nan 0.000 0.446 430 L N 1.586 122.878 121.223 0.115 0.000 2.056 430 L HA -0.108 4.226 4.340 -0.011 0.000 0.207 430 L C 2.287 179.281 176.870 0.206 0.000 1.078 430 L CA 1.827 56.755 54.840 0.146 0.000 0.749 430 L CB -0.474 41.629 42.059 0.072 0.000 0.901 430 L HN 0.176 nan 8.230 nan 0.000 0.433 431 E N -0.621 119.668 120.200 0.150 0.000 2.110 431 E HA -0.225 4.118 4.350 -0.011 0.000 0.193 431 E C 1.967 178.726 176.600 0.264 0.000 0.988 431 E CA 1.118 57.624 56.400 0.177 0.000 0.804 431 E CB -0.139 29.618 29.700 0.094 0.000 0.745 431 E HN 0.626 nan 8.360 nan 0.000 0.458 432 A N 0.320 123.242 122.820 0.170 0.000 2.123 432 A HA -0.053 4.260 4.320 -0.011 0.000 0.214 432 A C 0.640 178.275 177.584 0.086 0.000 1.152 432 A CA 1.074 53.177 52.037 0.111 0.000 0.728 432 A CB 0.221 19.264 19.000 0.073 0.000 0.814 432 A HN 0.298 nan 8.150 nan 0.000 0.464 433 D N -1.044 119.442 120.400 0.143 0.000 2.668 433 D HA 0.122 4.756 4.640 -0.011 0.000 0.247 433 D C 0.059 176.496 176.300 0.229 0.000 1.268 433 D CA -0.416 53.662 54.000 0.131 0.000 0.842 433 D CB -0.010 40.884 40.800 0.157 0.000 1.399 433 D HN 0.428 nan 8.370 nan 0.000 0.530 434 H N 1.372 120.489 119.070 0.079 0.000 2.916 434 H HA 0.206 4.756 4.556 -0.011 0.000 0.262 434 H C 1.124 176.338 175.328 -0.189 0.000 1.178 434 H CA -0.106 55.875 56.048 -0.112 0.000 1.090 434 H CB 0.305 29.992 29.762 -0.124 0.000 1.657 434 H HN 0.334 nan 8.280 nan 0.000 0.601 435 E N 2.801 122.892 120.200 -0.182 0.000 2.070 435 E HA -0.261 4.083 4.350 -0.011 0.000 0.197 435 E C 1.965 178.514 176.600 -0.085 0.000 1.004 435 E CA 2.164 58.495 56.400 -0.115 0.000 0.805 435 E CB -0.792 28.883 29.700 -0.042 0.000 0.744 435 E HN 0.693 nan 8.360 nan 0.000 0.451 436 Y N -0.262 119.928 120.300 -0.183 0.000 2.333 436 Y HA -0.016 4.527 4.550 -0.011 0.000 0.290 436 Y C 1.849 177.609 175.900 -0.233 0.000 1.144 436 Y CA 0.986 58.945 58.100 -0.236 0.000 1.228 436 Y CB -0.490 37.677 38.460 -0.489 0.000 0.985 436 Y HN 0.025 nan 8.280 nan 0.000 0.542 437 L N 0.759 121.430 121.223 -0.919 0.000 2.240 437 L HA -0.064 4.269 4.340 -0.011 0.000 0.211 437 L C 2.394 179.098 176.870 -0.276 0.000 1.106 437 L CA 1.464 55.849 54.840 -0.758 0.000 0.793 437 L CB -0.605 40.762 42.059 -1.152 0.000 0.927 437 L HN 0.466 nan 8.230 nan 0.000 0.446 438 T N -4.416 110.015 114.554 -0.205 0.000 3.081 438 T HA 0.051 4.395 4.350 -0.011 0.000 0.255 438 T C 0.785 175.394 174.700 -0.151 0.000 1.113 438 T CA -0.293 61.746 62.100 -0.102 0.000 1.082 438 T CB -0.152 68.699 68.868 -0.029 0.000 0.939 438 T HN 0.024 nan 8.240 nan 0.000 0.506 439 E N 1.791 121.864 120.200 -0.211 0.000 2.608 439 E HA 0.218 4.562 4.350 -0.011 0.000 0.259 439 E C 1.477 177.755 176.600 -0.536 0.000 0.951 439 E CA 1.096 57.328 56.400 -0.279 0.000 0.945 439 E CB 0.002 29.547 29.700 -0.258 0.000 0.916 439 E HN 0.610 nan 8.360 nan 0.000 0.477 440 G N 2.953 111.590 108.800 -0.271 0.000 2.166 440 G HA2 -0.330 3.623 3.960 -0.011 0.000 0.260 440 G HA3 -0.330 3.623 3.960 -0.011 0.000 0.260 440 G C 0.936 175.756 174.900 -0.134 0.000 0.986 440 G CA 0.665 45.678 45.100 -0.144 0.000 0.683 440 G HN 1.254 nan 8.290 nan 0.000 0.527 441 G N -2.242 106.473 108.800 -0.142 0.000 2.203 441 G HA2 -0.160 3.793 3.960 -0.011 0.000 0.263 441 G HA3 -0.160 3.793 3.960 -0.011 0.000 0.263 441 G C 1.330 176.148 174.900 -0.137 0.000 1.012 441 G CA 1.146 46.185 45.100 -0.102 0.000 0.749 441 G HN 1.458 nan 8.290 nan 0.000 0.512 442 V N -0.957 118.841 119.914 -0.194 0.000 2.237 442 V HA 0.090 4.204 4.120 -0.011 0.000 0.245 442 V C 1.580 177.491 176.094 -0.304 0.000 1.046 442 V CA 1.882 64.049 62.300 -0.223 0.000 1.007 442 V CB -0.438 31.260 31.823 -0.207 0.000 0.638 442 V HN 0.355 nan 8.190 nan 0.000 0.445 443 F N 0.212 120.003 119.950 -0.265 0.000 2.397 443 F HA 0.477 4.997 4.527 -0.011 0.000 0.331 443 F C 0.691 176.385 175.800 -0.176 0.000 1.090 443 F CA -0.579 57.272 58.000 -0.247 0.000 1.065 443 F CB 1.318 40.132 39.000 -0.310 0.000 1.184 443 F HN 0.024 nan 8.300 nan 0.000 0.499 444 T N -1.388 113.180 114.554 0.024 0.000 2.929 444 T HA 0.259 4.602 4.350 -0.011 0.000 0.284 444 T C 0.829 175.551 174.700 0.037 0.000 1.014 444 T CA -0.941 61.167 62.100 0.012 0.000 1.051 444 T CB 1.259 70.115 68.868 -0.019 0.000 1.028 444 T HN 0.455 nan 8.240 nan 0.000 0.485 445 N N 1.336 120.062 118.700 0.043 0.000 2.094 445 N HA -0.167 4.566 4.740 -0.011 0.000 0.191 445 N C 1.474 176.991 175.510 0.012 0.000 1.023 445 N CA 1.869 54.943 53.050 0.041 0.000 0.857 445 N CB -0.584 37.953 38.487 0.084 0.000 1.013 445 N HN 0.944 nan 8.380 nan 0.000 0.426 446 D N 0.611 121.026 120.400 0.024 0.000 2.116 446 D HA -0.170 4.464 4.640 -0.011 0.000 0.193 446 D C 2.047 178.368 176.300 0.036 0.000 0.998 446 D CA 0.891 54.907 54.000 0.027 0.000 0.836 446 D CB -0.260 40.558 40.800 0.030 0.000 0.951 446 D HN 0.149 nan 8.370 nan 0.000 0.449 447 L N 0.032 121.276 121.223 0.036 0.000 2.017 447 L HA -0.008 4.325 4.340 -0.011 0.000 0.208 447 L C 2.305 179.261 176.870 0.143 0.000 1.073 447 L CA 1.483 56.368 54.840 0.075 0.000 0.745 447 L CB -0.508 41.574 42.059 0.038 0.000 0.894 447 L HN 0.228 nan 8.230 nan 0.000 0.432 448 I N -0.367 120.256 120.570 0.088 0.000 2.226 448 I HA -0.307 3.857 4.170 -0.011 0.000 0.245 448 I C 2.399 178.543 176.117 0.045 0.000 1.100 448 I CA 1.563 62.893 61.300 0.051 0.000 1.374 448 I CB -0.320 37.569 38.000 -0.185 0.000 1.057 448 I HN 0.343 nan 8.210 nan 0.000 0.413 449 E N 0.003 120.198 120.200 -0.009 0.000 2.118 449 E HA -0.196 4.147 4.350 -0.011 0.000 0.195 449 E C 2.116 178.760 176.600 0.072 0.000 0.992 449 E CA 1.871 58.279 56.400 0.013 0.000 0.804 449 E CB -0.088 29.613 29.700 0.003 0.000 0.741 449 E HN 0.468 nan 8.360 nan 0.000 0.458 450 T N 0.392 115.008 114.554 0.104 0.000 2.737 450 T HA -0.174 4.169 4.350 -0.011 0.000 0.265 450 T C 1.245 176.066 174.700 0.200 0.000 1.038 450 T CA 0.839 63.010 62.100 0.119 0.000 1.144 450 T CB -0.330 68.601 68.868 0.105 0.000 0.866 450 T HN 0.408 nan 8.240 nan 0.000 0.434 451 W N 1.734 123.061 121.300 0.044 0.000 2.338 451 W HA -0.122 4.531 4.660 -0.011 0.000 0.304 451 W C 1.829 178.377 176.519 0.047 0.000 1.212 451 W CA 1.011 58.385 57.345 0.048 0.000 1.264 451 W CB -0.510 28.982 29.460 0.052 0.000 1.142 451 W HN 0.248 nan 8.180 nan 0.000 0.512 452 I N 0.222 120.915 120.570 0.204 0.000 2.179 452 I HA -0.338 3.825 4.170 -0.011 0.000 0.242 452 I C 2.770 178.901 176.117 0.023 0.000 1.088 452 I CA 1.536 62.883 61.300 0.079 0.000 1.357 452 I CB -0.905 37.131 38.000 0.060 0.000 1.051 452 I HN -0.193 nan 8.210 nan 0.000 0.409 453 S N 0.375 116.101 115.700 0.043 0.000 2.353 453 S HA -0.230 4.233 4.470 -0.011 0.000 0.222 453 S C 1.947 176.550 174.600 0.005 0.000 1.035 453 S CA 1.643 59.854 58.200 0.019 0.000 1.025 453 S CB -0.424 62.794 63.200 0.029 0.000 0.902 453 S HN 0.407 nan 8.310 nan 0.000 0.440 454 F N 2.436 122.311 119.950 -0.126 0.000 2.095 454 F HA -0.167 4.353 4.527 -0.011 0.000 0.298 454 F C 2.224 177.895 175.800 -0.215 0.000 1.104 454 F CA 1.571 59.470 58.000 -0.168 0.000 1.232 454 F CB -0.140 38.733 39.000 -0.211 0.000 0.987 454 F HN 0.036 nan 8.300 nan 0.000 0.475 455 K N 0.278 120.627 120.400 -0.085 0.000 2.097 455 K HA -0.117 4.197 4.320 -0.011 0.000 0.205 455 K C 2.213 178.720 176.600 -0.155 0.000 1.050 455 K CA 1.282 57.467 56.287 -0.169 0.000 0.938 455 K CB -0.480 31.891 32.500 -0.215 0.000 0.718 455 K HN 0.355 nan 8.250 nan 0.000 0.442 456 R N 0.854 121.283 120.500 -0.118 0.000 2.066 456 R HA -0.085 4.249 4.340 -0.011 0.000 0.232 456 R C 2.228 178.455 176.300 -0.121 0.000 1.131 456 R CA 1.409 57.451 56.100 -0.097 0.000 0.955 456 R CB -0.043 30.219 30.300 -0.062 0.000 0.851 456 R HN 0.290 nan 8.270 nan 0.000 0.432 457 E N -0.300 119.809 120.200 -0.152 0.000 2.122 457 E HA -0.043 4.300 4.350 -0.011 0.000 0.190 457 E C 1.236 177.702 176.600 -0.223 0.000 0.977 457 E CA 0.863 57.166 56.400 -0.161 0.000 0.820 457 E CB 0.156 29.771 29.700 -0.143 0.000 0.770 457 E HN 0.414 nan 8.360 nan 0.000 0.462 458 N N -0.437 118.047 118.700 -0.360 0.000 2.356 458 N HA 0.025 4.758 4.740 -0.011 0.000 0.178 458 N C 1.088 176.414 175.510 -0.307 0.000 1.075 458 N CA 0.298 53.093 53.050 -0.425 0.000 0.889 458 N CB 0.531 38.515 38.487 -0.839 0.000 0.999 458 N HN 0.065 nan 8.380 nan 0.000 0.464 459 E N 0.388 120.441 120.200 -0.246 0.000 3.100 459 E HA 0.192 4.536 4.350 -0.011 0.000 0.191 459 E C 1.497 178.034 176.600 -0.105 0.000 1.097 459 E CA -0.166 56.139 56.400 -0.158 0.000 1.339 459 E CB 0.297 29.916 29.700 -0.135 0.000 1.330 459 E HN 0.029 nan 8.360 nan 0.000 0.511 460 I N 2.114 122.626 120.570 -0.097 0.000 2.127 460 I HA -0.262 3.901 4.170 -0.011 0.000 0.241 460 I C 2.714 178.795 176.117 -0.060 0.000 1.075 460 I CA 1.349 62.609 61.300 -0.067 0.000 1.334 460 I CB -0.108 37.851 38.000 -0.067 0.000 1.040 460 I HN 0.168 nan 8.210 nan 0.000 0.405 461 E N 1.051 121.209 120.200 -0.071 0.000 2.047 461 E HA -0.178 4.165 4.350 -0.011 0.000 0.191 461 E C -0.418 176.152 176.600 -0.049 0.000 0.987 461 E CA 1.468 57.834 56.400 -0.056 0.000 0.799 461 E CB -1.034 28.630 29.700 -0.061 0.000 0.752 461 E HN 0.273 nan 8.360 nan 0.000 0.449 462 P HA -0.116 nan 4.420 nan 0.000 0.218 462 P C 1.625 178.902 177.300 -0.038 0.000 1.148 462 P CA 0.929 63.995 63.100 -0.056 0.000 0.822 462 P CB 0.061 31.713 31.700 -0.080 0.000 0.784 463 V N -0.584 119.306 119.914 -0.039 0.000 2.323 463 V HA -0.211 3.902 4.120 -0.011 0.000 0.244 463 V C 2.133 178.232 176.094 0.008 0.000 1.041 463 V CA 1.947 64.236 62.300 -0.018 0.000 1.025 463 V CB -1.424 30.388 31.823 -0.019 0.000 0.656 463 V HN 0.086 nan 8.190 nan 0.000 0.451 464 N N 0.392 119.092 118.700 -0.000 0.000 2.094 464 N HA -0.190 4.543 4.740 -0.011 0.000 0.191 464 N C 1.644 177.164 175.510 0.017 0.000 1.023 464 N CA 1.966 55.022 53.050 0.009 0.000 0.857 464 N CB -0.264 38.219 38.487 -0.007 0.000 1.013 464 N HN 0.711 nan 8.380 nan 0.000 0.426 465 I N -2.553 118.022 120.570 0.009 0.000 3.428 465 I HA 0.095 4.258 4.170 -0.011 0.000 0.286 465 I C -0.151 175.987 176.117 0.035 0.000 1.287 465 I CA 0.369 61.678 61.300 0.015 0.000 1.396 465 I CB 0.078 38.079 38.000 0.002 0.000 1.062 465 I HN -0.092 nan 8.210 nan 0.000 0.471 466 R N 2.667 123.193 120.500 0.044 0.000 2.207 466 R HA 0.441 4.775 4.340 -0.011 0.000 0.334 466 R C -2.322 174.046 176.300 0.115 0.000 1.013 466 R CA -1.801 54.339 56.100 0.068 0.000 0.858 466 R CB 0.496 30.822 30.300 0.043 0.000 1.094 466 R HN 0.045 nan 8.270 nan 0.000 0.457 467 P HA -0.125 nan 4.420 nan 0.000 0.264 467 P C -0.777 176.701 177.300 0.297 0.000 1.183 467 P CA 0.337 63.581 63.100 0.240 0.000 0.763 467 P CB 0.421 32.323 31.700 0.336 0.000 0.807 468 H N 5.047 124.244 119.070 0.212 0.000 2.548 468 H HA 0.149 4.699 4.556 -0.011 0.000 0.331 468 H C -1.636 173.875 175.328 0.305 0.000 1.093 468 H CA -2.030 54.139 56.048 0.202 0.000 1.367 468 H CB 1.080 30.934 29.762 0.153 0.000 1.455 468 H HN 0.236 nan 8.280 nan 0.000 0.519 469 P HA -0.203 nan 4.420 nan 0.000 0.217 469 P C 1.037 178.622 177.300 0.475 0.000 1.151 469 P CA 1.290 64.573 63.100 0.306 0.000 0.849 469 P CB -0.141 31.614 31.700 0.092 0.000 0.787 470 Y N 0.592 121.188 120.300 0.492 0.000 2.509 470 Y HA -0.110 4.433 4.550 -0.012 0.000 0.293 470 Y C 1.972 177.922 175.900 0.083 0.000 1.133 470 Y CA 1.182 59.407 58.100 0.208 0.000 1.283 470 Y CB -0.452 38.043 38.460 0.058 0.000 1.001 470 Y HN 0.042 nan 8.280 nan 0.000 0.555 471 E N -0.926 119.409 120.200 0.225 0.000 2.153 471 E HA -0.200 4.143 4.350 -0.011 0.000 0.194 471 E C 1.693 178.245 176.600 -0.081 0.000 0.988 471 E CA 1.244 57.678 56.400 0.056 0.000 0.811 471 E CB -0.311 29.503 29.700 0.190 0.000 0.746 471 E HN 0.484 nan 8.360 nan 0.000 0.466 472 F N 0.792 120.772 119.950 0.051 0.000 2.186 472 F HA -0.124 4.397 4.527 -0.009 0.000 0.299 472 F C 2.440 178.206 175.800 -0.056 0.000 1.090 472 F CA 0.881 58.918 58.000 0.061 0.000 1.307 472 F CB -0.311 38.726 39.000 0.061 0.000 1.019 472 F HN 0.017 nan 8.300 nan 0.000 0.489 473 A N 0.129 122.914 122.820 -0.059 0.000 1.902 473 A HA -0.128 4.186 4.320 -0.011 0.000 0.217 473 A C 2.186 179.554 177.584 -0.359 0.000 1.181 473 A CA 1.437 53.318 52.037 -0.260 0.000 0.623 473 A CB -0.989 17.694 19.000 -0.527 0.000 0.818 473 A HN 0.398 nan 8.150 nan 0.000 0.443 474 L N -2.810 118.062 121.223 -0.585 0.000 2.131 474 L HA -0.070 4.263 4.340 -0.011 0.000 0.206 474 L C 1.803 178.343 176.870 -0.550 0.000 1.087 474 L CA 1.032 55.408 54.840 -0.773 0.000 0.767 474 L CB -0.121 41.094 42.059 -1.407 0.000 0.917 474 L HN 0.528 nan 8.230 nan 0.000 0.441 475 Y N -4.264 115.985 120.300 -0.085 0.000 2.448 475 Y HA 0.058 4.601 4.550 -0.011 0.000 0.257 475 Y C 1.765 177.621 175.900 -0.073 0.000 1.089 475 Y CA -1.307 56.738 58.100 -0.093 0.000 1.245 475 Y CB -0.613 37.759 38.460 -0.146 0.000 1.282 475 Y HN -0.048 nan 8.280 nan 0.000 0.529 476 Y N 2.775 123.073 120.300 -0.002 0.000 2.181 476 Y HA -0.266 4.279 4.550 -0.009 0.000 0.284 476 Y C 1.506 177.422 175.900 0.026 0.000 1.179 476 Y CA 2.226 60.335 58.100 0.015 0.000 1.179 476 Y CB 0.032 38.551 38.460 0.098 0.000 0.973 476 Y HN 0.237 nan 8.280 nan 0.000 0.519 477 D N -0.162 120.301 120.400 0.106 0.000 2.427 477 D HA 0.073 4.706 4.640 -0.011 0.000 0.224 477 D C 0.484 176.786 176.300 0.003 0.000 1.157 477 D CA 0.376 54.404 54.000 0.046 0.000 0.828 477 D CB -1.249 39.626 40.800 0.126 0.000 0.974 477 D HN 0.203 nan 8.370 nan 0.000 0.498 478 V N 0.000 119.908 119.914 -0.010 0.000 2.409 478 V HA 0.000 4.113 4.120 -0.011 0.000 0.244 478 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 478 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556